Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10060729/Gau-18703.inp" -scrdir="/rds/general/user/rzepa/home/run/10060729/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 18717. 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 16-Nov-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.730997.pbs/rwf ---------------------------------------------------------- # opt freq wb97xd scrf=(cpcm,solvent=chloroform) def2tzvpp ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=7,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=7,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ TETXHB ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.10036 -0.09225 0.66619 C 0.80122 1.23983 -1.36968 C 3.32106 -0.95688 -0.23468 C -0.74105 0.47835 0.48633 C 0.34192 0.82407 1.51157 C 1.70715 0.70644 0.8088 C 1.94565 -0.76277 0.40061 C 0.83531 -1.08864 -0.60493 C -0.52947 -0.97887 0.07958 C -1.66017 -1.49964 -0.78692 C -0.57039 1.44571 -0.68297 N -2.93527 -1.09439 -0.19001 N -2.05971 0.6076 1.09312 N -4.32416 0.19453 1.11538 O 1.80434 1.52433 -0.33308 O 0.93256 -0.20847 -1.69448 O 0.94782 1.93662 -2.41634 O 0.07232 2.12034 2.00841 O 1.8356 -1.6301 1.5132 O -1.62478 -2.8984 -0.81636 O -1.59315 1.30375 -1.64031 O 4.33702 -0.89243 0.75716 H 3.48485 -0.22937 -1.0262 H 3.36756 -1.9603 -0.65997 H 0.30437 0.09716 2.32525 H 2.47968 1.03611 1.50948 H 0.96799 -2.10433 -0.98357 H -0.52082 -1.59532 0.98054 H -1.59893 -1.08526 -1.79139 H -0.56865 2.46437 -0.28809 H -3.75482 -1.56516 -0.53277 H -2.21004 1.40589 1.68857 H -4.47436 0.95609 1.74947 H -5.11582 -0.36307 0.85683 H 0.64713 2.29264 2.75383 H 2.70378 -1.64143 1.92813 H -1.72448 -3.19969 -1.71845 H -1.15703 1.58074 -2.45918 H 4.60443 0.01935 0.86922 H 2.7472 2.36709 -3.06296 C 3.72957 2.60211 -3.41598 Cl 3.69863 2.77146 -5.16754 Cl 4.83776 1.30921 -2.97107 Cl 4.26819 4.11222 -2.69 Add virtual bond connecting atoms H40 and O17 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3284 estimate D2E/DX2 ! ! R2 R(1,13) 1.3248 estimate D2E/DX2 ! ! R3 R(1,14) 1.3348 estimate D2E/DX2 ! ! R4 R(2,11) 1.5477 estimate D2E/DX2 ! ! R5 R(2,15) 1.4703 estimate D2E/DX2 ! ! R6 R(2,16) 1.4901 estimate D2E/DX2 ! ! R7 R(2,17) 1.2659 estimate D2E/DX2 ! ! R8 R(3,7) 1.5274 estimate D2E/DX2 ! ! R9 R(3,22) 1.4213 estimate D2E/DX2 ! ! R10 R(3,23) 1.0875 estimate D2E/DX2 ! ! R11 R(3,24) 1.0908 estimate D2E/DX2 ! ! R12 R(4,5) 1.5308 estimate D2E/DX2 ! ! R13 R(4,9) 1.5276 estimate D2E/DX2 ! ! R14 R(4,11) 1.5271 estimate D2E/DX2 ! ! R15 R(4,13) 1.4573 estimate D2E/DX2 ! ! R16 R(5,6) 1.54 estimate D2E/DX2 ! ! R17 R(5,18) 1.4142 estimate D2E/DX2 ! ! R18 R(5,25) 1.0917 estimate D2E/DX2 ! ! R19 R(6,7) 1.5434 estimate D2E/DX2 ! ! R20 R(6,15) 1.4079 estimate D2E/DX2 ! ! R21 R(6,26) 1.0938 estimate D2E/DX2 ! ! R22 R(7,8) 1.533 estimate D2E/DX2 ! ! R23 R(7,19) 1.415 estimate D2E/DX2 ! ! R24 R(8,9) 1.5308 estimate D2E/DX2 ! ! R25 R(8,16) 1.404 estimate D2E/DX2 ! ! R26 R(8,27) 1.0921 estimate D2E/DX2 ! ! R27 R(9,10) 1.5167 estimate D2E/DX2 ! ! R28 R(9,28) 1.0917 estimate D2E/DX2 ! ! R29 R(10,12) 1.4651 estimate D2E/DX2 ! ! R30 R(10,20) 1.3995 estimate D2E/DX2 ! ! R31 R(10,29) 1.0883 estimate D2E/DX2 ! ! R32 R(11,21) 1.4081 estimate D2E/DX2 ! ! R33 R(11,30) 1.0925 estimate D2E/DX2 ! ! R34 R(12,31) 1.0054 estimate D2E/DX2 ! ! R35 R(13,32) 1.0072 estimate D2E/DX2 ! ! R36 R(14,33) 1.0023 estimate D2E/DX2 ! ! R37 R(14,34) 1.0022 estimate D2E/DX2 ! ! R38 R(17,40) 1.9599 estimate D2E/DX2 ! ! R39 R(18,35) 0.9569 estimate D2E/DX2 ! ! R40 R(19,36) 0.9623 estimate D2E/DX2 ! ! R41 R(20,37) 0.9563 estimate D2E/DX2 ! ! R42 R(21,38) 0.9682 estimate D2E/DX2 ! ! R43 R(22,39) 0.9568 estimate D2E/DX2 ! ! R44 R(40,41) 1.07 estimate D2E/DX2 ! ! R45 R(41,42) 1.76 estimate D2E/DX2 ! ! R46 R(41,43) 1.76 estimate D2E/DX2 ! ! R47 R(41,44) 1.76 estimate D2E/DX2 ! ! A1 A(12,1,13) 120.5723 estimate D2E/DX2 ! ! A2 A(12,1,14) 119.533 estimate D2E/DX2 ! ! A3 A(13,1,14) 119.885 estimate D2E/DX2 ! ! A4 A(11,2,15) 105.4309 estimate D2E/DX2 ! ! A5 A(11,2,16) 107.7058 estimate D2E/DX2 ! ! A6 A(11,2,17) 113.3454 estimate D2E/DX2 ! ! A7 A(15,2,16) 106.3568 estimate D2E/DX2 ! ! A8 A(15,2,17) 113.4167 estimate D2E/DX2 ! ! A9 A(16,2,17) 110.1555 estimate D2E/DX2 ! ! A10 A(7,3,22) 110.3448 estimate D2E/DX2 ! ! A11 A(7,3,23) 110.6918 estimate D2E/DX2 ! ! A12 A(7,3,24) 108.5087 estimate D2E/DX2 ! ! A13 A(22,3,23) 111.7108 estimate D2E/DX2 ! ! A14 A(22,3,24) 106.4584 estimate D2E/DX2 ! ! A15 A(23,3,24) 108.9769 estimate D2E/DX2 ! ! A16 A(5,4,9) 107.2033 estimate D2E/DX2 ! ! A17 A(5,4,11) 106.8987 estimate D2E/DX2 ! ! A18 A(5,4,13) 109.952 estimate D2E/DX2 ! ! A19 A(9,4,11) 112.6376 estimate D2E/DX2 ! ! A20 A(9,4,13) 108.7109 estimate D2E/DX2 ! ! A21 A(11,4,13) 111.3306 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.7143 estimate D2E/DX2 ! ! A23 A(4,5,18) 107.9051 estimate D2E/DX2 ! ! A24 A(4,5,25) 108.9324 estimate D2E/DX2 ! ! A25 A(6,5,18) 113.5376 estimate D2E/DX2 ! ! A26 A(6,5,25) 108.6481 estimate D2E/DX2 ! ! A27 A(18,5,25) 109.994 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.2927 estimate D2E/DX2 ! ! A29 A(5,6,15) 112.7639 estimate D2E/DX2 ! ! A30 A(5,6,26) 108.1053 estimate D2E/DX2 ! ! A31 A(7,6,15) 109.1371 estimate D2E/DX2 ! ! A32 A(7,6,26) 110.315 estimate D2E/DX2 ! ! A33 A(15,6,26) 107.1999 estimate D2E/DX2 ! ! A34 A(3,7,6) 111.7231 estimate D2E/DX2 ! ! A35 A(3,7,8) 110.6329 estimate D2E/DX2 ! ! A36 A(3,7,19) 108.6127 estimate D2E/DX2 ! ! A37 A(6,7,8) 105.3016 estimate D2E/DX2 ! ! A38 A(6,7,19) 111.3165 estimate D2E/DX2 ! ! A39 A(8,7,19) 109.215 estimate D2E/DX2 ! ! A40 A(7,8,9) 109.7064 estimate D2E/DX2 ! ! A41 A(7,8,16) 109.0005 estimate D2E/DX2 ! ! A42 A(7,8,27) 109.7017 estimate D2E/DX2 ! ! A43 A(9,8,16) 111.3349 estimate D2E/DX2 ! ! A44 A(9,8,27) 109.2725 estimate D2E/DX2 ! ! A45 A(16,8,27) 107.7926 estimate D2E/DX2 ! ! A46 A(4,9,8) 108.1166 estimate D2E/DX2 ! ! A47 A(4,9,10) 112.1091 estimate D2E/DX2 ! ! A48 A(4,9,28) 108.6628 estimate D2E/DX2 ! ! A49 A(8,9,10) 112.6166 estimate D2E/DX2 ! ! A50 A(8,9,28) 108.7531 estimate D2E/DX2 ! ! A51 A(10,9,28) 106.4693 estimate D2E/DX2 ! ! A52 A(9,10,12) 108.7285 estimate D2E/DX2 ! ! A53 A(9,10,20) 109.6528 estimate D2E/DX2 ! ! A54 A(9,10,29) 110.769 estimate D2E/DX2 ! ! A55 A(12,10,20) 107.8807 estimate D2E/DX2 ! ! A56 A(12,10,29) 108.6448 estimate D2E/DX2 ! ! A57 A(20,10,29) 111.0828 estimate D2E/DX2 ! ! A58 A(2,11,4) 110.7636 estimate D2E/DX2 ! ! A59 A(2,11,21) 109.186 estimate D2E/DX2 ! ! A60 A(2,11,30) 106.4391 estimate D2E/DX2 ! ! A61 A(4,11,21) 112.0578 estimate D2E/DX2 ! ! A62 A(4,11,30) 108.3038 estimate D2E/DX2 ! ! A63 A(21,11,30) 109.9316 estimate D2E/DX2 ! ! A64 A(1,12,10) 125.4116 estimate D2E/DX2 ! ! A65 A(1,12,31) 118.1439 estimate D2E/DX2 ! ! A66 A(10,12,31) 116.1705 estimate D2E/DX2 ! ! A67 A(1,13,4) 121.9889 estimate D2E/DX2 ! ! A68 A(1,13,32) 119.4712 estimate D2E/DX2 ! ! A69 A(4,13,32) 116.8412 estimate D2E/DX2 ! ! A70 A(1,14,33) 120.8989 estimate D2E/DX2 ! ! A71 A(1,14,34) 121.1884 estimate D2E/DX2 ! ! A72 A(33,14,34) 117.8765 estimate D2E/DX2 ! ! A73 A(2,15,6) 114.3498 estimate D2E/DX2 ! ! A74 A(2,16,8) 115.7255 estimate D2E/DX2 ! ! A75 A(2,17,40) 120.0 estimate D2E/DX2 ! ! A76 A(5,18,35) 108.917 estimate D2E/DX2 ! ! A77 A(7,19,36) 106.0263 estimate D2E/DX2 ! ! A78 A(10,20,37) 109.3955 estimate D2E/DX2 ! ! A79 A(11,21,38) 102.65 estimate D2E/DX2 ! ! A80 A(3,22,39) 108.9493 estimate D2E/DX2 ! ! A81 A(40,41,42) 109.4712 estimate D2E/DX2 ! ! A82 A(40,41,43) 109.4712 estimate D2E/DX2 ! ! A83 A(40,41,44) 109.4712 estimate D2E/DX2 ! ! A84 A(42,41,43) 109.4712 estimate D2E/DX2 ! ! A85 A(42,41,44) 109.4712 estimate D2E/DX2 ! ! A86 A(43,41,44) 109.4712 estimate D2E/DX2 ! ! A87 L(17,40,41,3,-1) 180.0 estimate D2E/DX2 ! ! A88 L(17,40,41,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(13,1,12,10) -2.6399 estimate D2E/DX2 ! ! D2 D(13,1,12,31) -176.3777 estimate D2E/DX2 ! ! D3 D(14,1,12,10) 178.4966 estimate D2E/DX2 ! ! D4 D(14,1,12,31) 4.7588 estimate D2E/DX2 ! ! D5 D(12,1,13,4) 10.8544 estimate D2E/DX2 ! ! D6 D(12,1,13,32) 175.5309 estimate D2E/DX2 ! ! D7 D(14,1,13,4) -170.286 estimate D2E/DX2 ! ! D8 D(14,1,13,32) -5.6096 estimate D2E/DX2 ! ! D9 D(12,1,14,33) -178.9377 estimate D2E/DX2 ! ! D10 D(12,1,14,34) 3.2969 estimate D2E/DX2 ! ! D11 D(13,1,14,33) 2.1908 estimate D2E/DX2 ! ! D12 D(13,1,14,34) -175.5746 estimate D2E/DX2 ! ! D13 D(15,2,11,4) -61.1192 estimate D2E/DX2 ! ! D14 D(15,2,11,21) 175.0204 estimate D2E/DX2 ! ! D15 D(15,2,11,30) 56.4004 estimate D2E/DX2 ! ! D16 D(16,2,11,4) 52.1343 estimate D2E/DX2 ! ! D17 D(16,2,11,21) -71.7261 estimate D2E/DX2 ! ! D18 D(16,2,11,30) 169.6539 estimate D2E/DX2 ! ! D19 D(17,2,11,4) 174.2578 estimate D2E/DX2 ! ! D20 D(17,2,11,21) 50.3974 estimate D2E/DX2 ! ! D21 D(17,2,11,30) -68.2226 estimate D2E/DX2 ! ! D22 D(11,2,15,6) 58.9118 estimate D2E/DX2 ! ! D23 D(16,2,15,6) -55.282 estimate D2E/DX2 ! ! D24 D(17,2,15,6) -176.5099 estimate D2E/DX2 ! ! D25 D(11,2,16,8) -58.035 estimate D2E/DX2 ! ! D26 D(15,2,16,8) 54.5956 estimate D2E/DX2 ! ! D27 D(17,2,16,8) 177.8889 estimate D2E/DX2 ! ! D28 D(11,2,17,40) 157.144 estimate D2E/DX2 ! ! D29 D(15,2,17,40) 36.9629 estimate D2E/DX2 ! ! D30 D(16,2,17,40) -82.1071 estimate D2E/DX2 ! ! D31 D(22,3,7,6) 73.5987 estimate D2E/DX2 ! ! D32 D(22,3,7,8) -169.429 estimate D2E/DX2 ! ! D33 D(22,3,7,19) -49.5686 estimate D2E/DX2 ! ! D34 D(23,3,7,6) -50.5811 estimate D2E/DX2 ! ! D35 D(23,3,7,8) 66.3912 estimate D2E/DX2 ! ! D36 D(23,3,7,19) -173.7485 estimate D2E/DX2 ! ! D37 D(24,3,7,6) -170.1198 estimate D2E/DX2 ! ! D38 D(24,3,7,8) -53.1476 estimate D2E/DX2 ! ! D39 D(24,3,7,19) 66.7128 estimate D2E/DX2 ! ! D40 D(7,3,22,39) -87.9938 estimate D2E/DX2 ! ! D41 D(23,3,22,39) 35.5975 estimate D2E/DX2 ! ! D42 D(24,3,22,39) 154.4527 estimate D2E/DX2 ! ! D43 D(9,4,5,6) 63.4212 estimate D2E/DX2 ! ! D44 D(9,4,5,18) -173.6385 estimate D2E/DX2 ! ! D45 D(9,4,5,25) -54.2521 estimate D2E/DX2 ! ! D46 D(11,4,5,6) -57.5877 estimate D2E/DX2 ! ! D47 D(11,4,5,18) 65.3526 estimate D2E/DX2 ! ! D48 D(11,4,5,25) -175.261 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -178.5668 estimate D2E/DX2 ! ! D50 D(13,4,5,18) -55.6265 estimate D2E/DX2 ! ! D51 D(13,4,5,25) 63.7599 estimate D2E/DX2 ! ! D52 D(5,4,9,8) -63.3652 estimate D2E/DX2 ! ! D53 D(5,4,9,10) 171.9092 estimate D2E/DX2 ! ! D54 D(5,4,9,28) 54.5094 estimate D2E/DX2 ! ! D55 D(11,4,9,8) 53.9454 estimate D2E/DX2 ! ! D56 D(11,4,9,10) -70.7802 estimate D2E/DX2 ! ! D57 D(11,4,9,28) 171.8199 estimate D2E/DX2 ! ! D58 D(13,4,9,8) 177.818 estimate D2E/DX2 ! ! D59 D(13,4,9,10) 53.0924 estimate D2E/DX2 ! ! D60 D(13,4,9,28) -64.3075 estimate D2E/DX2 ! ! D61 D(5,4,11,2) 63.2423 estimate D2E/DX2 ! ! D62 D(5,4,11,21) -174.5598 estimate D2E/DX2 ! ! D63 D(5,4,11,30) -53.1297 estimate D2E/DX2 ! ! D64 D(9,4,11,2) -54.2485 estimate D2E/DX2 ! ! D65 D(9,4,11,21) 67.9494 estimate D2E/DX2 ! ! D66 D(9,4,11,30) -170.6205 estimate D2E/DX2 ! ! D67 D(13,4,11,2) -176.6589 estimate D2E/DX2 ! ! D68 D(13,4,11,21) -54.461 estimate D2E/DX2 ! ! D69 D(13,4,11,30) 66.9691 estimate D2E/DX2 ! ! D70 D(5,4,13,1) -152.9574 estimate D2E/DX2 ! ! D71 D(5,4,13,32) 41.9855 estimate D2E/DX2 ! ! D72 D(9,4,13,1) -35.8822 estimate D2E/DX2 ! ! D73 D(9,4,13,32) 159.0607 estimate D2E/DX2 ! ! D74 D(11,4,13,1) 88.7651 estimate D2E/DX2 ! ! D75 D(11,4,13,32) -76.2921 estimate D2E/DX2 ! ! D76 D(4,5,6,7) -64.7645 estimate D2E/DX2 ! ! D77 D(4,5,6,15) 56.8071 estimate D2E/DX2 ! ! D78 D(4,5,6,26) 175.1395 estimate D2E/DX2 ! ! D79 D(18,5,6,7) 175.8182 estimate D2E/DX2 ! ! D80 D(18,5,6,15) -62.6103 estimate D2E/DX2 ! ! D81 D(18,5,6,26) 55.7221 estimate D2E/DX2 ! ! D82 D(25,5,6,7) 53.0926 estimate D2E/DX2 ! ! D83 D(25,5,6,15) 174.6642 estimate D2E/DX2 ! ! D84 D(25,5,6,26) -67.0034 estimate D2E/DX2 ! ! D85 D(4,5,18,35) 170.4185 estimate D2E/DX2 ! ! D86 D(6,5,18,35) -70.2731 estimate D2E/DX2 ! ! D87 D(25,5,18,35) 51.7075 estimate D2E/DX2 ! ! D88 D(5,6,7,3) -176.8793 estimate D2E/DX2 ! ! D89 D(5,6,7,8) 62.9709 estimate D2E/DX2 ! ! D90 D(5,6,7,19) -55.2603 estimate D2E/DX2 ! ! D91 D(15,6,7,3) 59.382 estimate D2E/DX2 ! ! D92 D(15,6,7,8) -60.7679 estimate D2E/DX2 ! ! D93 D(15,6,7,19) -178.999 estimate D2E/DX2 ! ! D94 D(26,6,7,3) -58.1491 estimate D2E/DX2 ! ! D95 D(26,6,7,8) -178.2989 estimate D2E/DX2 ! ! D96 D(26,6,7,19) 63.4699 estimate D2E/DX2 ! ! D97 D(5,6,15,2) -59.3831 estimate D2E/DX2 ! ! D98 D(7,6,15,2) 62.2765 estimate D2E/DX2 ! ! D99 D(26,6,15,2) -178.2441 estimate D2E/DX2 ! ! D100 D(3,7,8,9) 176.2066 estimate D2E/DX2 ! ! D101 D(3,7,8,16) -61.649 estimate D2E/DX2 ! ! D102 D(3,7,8,27) 56.1634 estimate D2E/DX2 ! ! D103 D(6,7,8,9) -62.9267 estimate D2E/DX2 ! ! D104 D(6,7,8,16) 59.2178 estimate D2E/DX2 ! ! D105 D(6,7,8,27) 177.0301 estimate D2E/DX2 ! ! D106 D(19,7,8,9) 56.7083 estimate D2E/DX2 ! ! D107 D(19,7,8,16) 178.8527 estimate D2E/DX2 ! ! D108 D(19,7,8,27) -63.3349 estimate D2E/DX2 ! ! D109 D(3,7,19,36) 37.496 estimate D2E/DX2 ! ! D110 D(6,7,19,36) -85.9155 estimate D2E/DX2 ! ! D111 D(8,7,19,36) 158.2359 estimate D2E/DX2 ! ! D112 D(7,8,9,4) 64.731 estimate D2E/DX2 ! ! D113 D(7,8,9,10) -170.8463 estimate D2E/DX2 ! ! D114 D(7,8,9,28) -53.0857 estimate D2E/DX2 ! ! D115 D(16,8,9,4) -56.011 estimate D2E/DX2 ! ! D116 D(16,8,9,10) 68.4116 estimate D2E/DX2 ! ! D117 D(16,8,9,28) -173.8277 estimate D2E/DX2 ! ! D118 D(27,8,9,4) -174.9646 estimate D2E/DX2 ! ! D119 D(27,8,9,10) -50.5419 estimate D2E/DX2 ! ! D120 D(27,8,9,28) 67.2187 estimate D2E/DX2 ! ! D121 D(7,8,16,2) -59.9099 estimate D2E/DX2 ! ! D122 D(9,8,16,2) 61.2456 estimate D2E/DX2 ! ! D123 D(27,8,16,2) -178.9201 estimate D2E/DX2 ! ! D124 D(4,9,10,12) -45.6149 estimate D2E/DX2 ! ! D125 D(4,9,10,20) -163.3467 estimate D2E/DX2 ! ! D126 D(4,9,10,29) 73.7004 estimate D2E/DX2 ! ! D127 D(8,9,10,12) -167.8119 estimate D2E/DX2 ! ! D128 D(8,9,10,20) 74.4562 estimate D2E/DX2 ! ! D129 D(8,9,10,29) -48.4967 estimate D2E/DX2 ! ! D130 D(28,9,10,12) 73.0883 estimate D2E/DX2 ! ! D131 D(28,9,10,20) -44.6436 estimate D2E/DX2 ! ! D132 D(28,9,10,29) -167.5965 estimate D2E/DX2 ! ! D133 D(9,10,12,1) 20.9893 estimate D2E/DX2 ! ! D134 D(9,10,12,31) -165.1628 estimate D2E/DX2 ! ! D135 D(20,10,12,1) 139.8399 estimate D2E/DX2 ! ! D136 D(20,10,12,31) -46.3122 estimate D2E/DX2 ! ! D137 D(29,10,12,1) -99.6452 estimate D2E/DX2 ! ! D138 D(29,10,12,31) 74.2027 estimate D2E/DX2 ! ! D139 D(9,10,20,37) -133.6472 estimate D2E/DX2 ! ! D140 D(12,10,20,37) 108.0933 estimate D2E/DX2 ! ! D141 D(29,10,20,37) -10.8801 estimate D2E/DX2 ! ! D142 D(2,11,21,38) -28.6936 estimate D2E/DX2 ! ! D143 D(4,11,21,38) -151.7866 estimate D2E/DX2 ! ! D144 D(30,11,21,38) 87.7239 estimate D2E/DX2 ! ! D145 D(2,17,41,42) 150.0 estimate D2E/DX2 ! ! D146 D(2,17,41,43) 30.0 estimate D2E/DX2 ! ! D147 D(2,17,41,44) -90.0 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= 264 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100359 -0.092249 0.666189 2 6 0 0.801224 1.239832 -1.369684 3 6 0 3.321055 -0.956878 -0.234678 4 6 0 -0.741050 0.478350 0.486325 5 6 0 0.341917 0.824072 1.511573 6 6 0 1.707154 0.706442 0.808795 7 6 0 1.945651 -0.762770 0.400608 8 6 0 0.835306 -1.088640 -0.604927 9 6 0 -0.529465 -0.978871 0.079580 10 6 0 -1.660173 -1.499636 -0.786924 11 6 0 -0.570389 1.445711 -0.682966 12 7 0 -2.935269 -1.094388 -0.190008 13 7 0 -2.059705 0.607602 1.093119 14 7 0 -4.324164 0.194528 1.115382 15 8 0 1.804338 1.524331 -0.333084 16 8 0 0.932564 -0.208465 -1.694481 17 8 0 0.947819 1.936622 -2.416343 18 8 0 0.072321 2.120341 2.008407 19 8 0 1.835602 -1.630099 1.513203 20 8 0 -1.624781 -2.898401 -0.816357 21 8 0 -1.593151 1.303750 -1.640311 22 8 0 4.337024 -0.892427 0.757156 23 1 0 3.484849 -0.229367 -1.026203 24 1 0 3.367555 -1.960300 -0.659974 25 1 0 0.304367 0.097163 2.325249 26 1 0 2.479684 1.036107 1.509484 27 1 0 0.967990 -2.104334 -0.983570 28 1 0 -0.520822 -1.595324 0.980543 29 1 0 -1.598933 -1.085257 -1.791390 30 1 0 -0.568651 2.464374 -0.288085 31 1 0 -3.754819 -1.565160 -0.532768 32 1 0 -2.210038 1.405893 1.688570 33 1 0 -4.474357 0.956089 1.749466 34 1 0 -5.115820 -0.363071 0.856827 35 1 0 0.647126 2.292637 2.753829 36 1 0 2.703782 -1.641428 1.928127 37 1 0 -1.724480 -3.199685 -1.718452 38 1 0 -1.157027 1.580744 -2.459180 39 1 0 4.604431 0.019352 0.869215 40 1 0 2.747204 2.367094 -3.062961 41 6 0 3.729572 2.602108 -3.415980 42 17 0 3.698625 2.771461 -5.167540 43 17 0 4.837756 1.309211 -2.971072 44 17 0 4.268191 4.112219 -2.689995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.597996 0.000000 3 C 6.541690 3.530343 0.000000 4 C 2.433983 2.530461 4.368114 0.000000 5 C 3.661090 2.947111 3.885414 1.530841 0.000000 6 C 4.875492 2.418881 2.541682 2.479862 1.540002 7 C 5.097288 2.907587 1.527417 2.960758 2.514811 8 C 4.254173 2.451081 2.516623 2.476123 2.895077 9 C 2.782032 2.965424 3.863385 1.527646 2.461811 10 C 2.483226 3.728642 5.041051 2.525545 3.832893 11 C 3.253658 1.547672 4.595295 1.527139 2.456571 12 N 1.328386 4.560877 6.257994 2.783079 4.161228 13 N 1.324772 3.827536 5.758752 1.457311 2.447397 14 N 1.334809 5.791184 7.848425 3.648969 4.724998 15 O 5.260031 1.470278 2.909727 2.871325 2.455972 16 O 4.674477 1.490070 2.897591 2.833481 3.419617 17 O 5.477779 1.265899 4.331773 3.661191 4.127155 18 O 4.094265 3.566244 5.005495 2.382108 1.414157 19 O 5.238905 4.197318 2.390583 3.484131 2.872987 20 O 3.499966 4.828731 5.345012 3.725642 4.810817 21 O 3.088759 2.410468 5.588888 2.435147 3.729471 22 O 7.480857 4.644551 1.421296 5.266803 4.413207 23 H 6.800585 3.078696 1.087480 4.543878 4.174693 24 H 6.861650 4.163002 1.090823 4.913415 4.650035 25 H 3.792165 3.899370 4.094464 2.149382 1.091730 26 H 5.755103 3.338913 2.778848 3.425066 2.148258 27 H 4.829250 3.370511 2.722941 3.428070 3.897854 28 H 3.002010 3.912733 4.079754 2.143100 2.622935 29 H 3.046316 3.368179 5.161988 2.892891 4.280421 30 H 3.722433 2.132116 5.180505 2.138627 2.599710 31 H 2.008801 5.415343 7.108225 3.781175 5.164398 32 H 2.020486 4.295136 6.314631 2.112736 2.623417 33 H 2.039699 6.135256 8.268296 3.970056 4.823952 34 H 2.042491 6.522121 8.527887 4.470333 5.623602 35 H 4.908112 4.258580 5.161436 3.218733 1.947572 36 H 6.138444 4.774614 2.351034 4.294080 3.439566 37 H 4.151592 5.119583 5.717446 4.399559 5.558208 38 H 4.042694 2.266709 5.607241 3.172430 4.311179 39 H 7.708272 4.578933 1.954139 5.378796 4.385114 40 H 7.358595 2.815093 4.401963 5.322847 5.393764 41 C 8.400692 3.823394 4.791028 6.302761 6.238461 42 Cl 9.405287 5.016426 6.194852 7.545546 7.724660 43 Cl 8.843496 4.343138 3.863080 6.615663 6.367262 44 Cl 9.123434 4.691875 5.711514 6.956041 6.624252 6 7 8 9 10 6 C 0.000000 7 C 1.543399 0.000000 8 C 2.445618 1.533022 0.000000 9 C 2.893873 2.505186 1.530751 0.000000 10 C 4.330357 3.867192 2.535637 1.516748 0.000000 11 C 2.821183 3.518804 2.899138 2.541997 3.142213 12 N 5.078650 4.927695 3.793340 2.423616 1.465061 13 N 3.778867 4.289565 3.760543 2.426065 2.852129 14 N 6.060763 6.382625 5.588033 4.104813 3.685893 15 O 1.407933 2.406056 2.800096 3.447165 4.620951 16 O 2.775506 2.392279 1.404028 2.424530 3.035304 17 O 3.534324 4.027108 3.527903 4.112432 4.611344 18 O 2.472015 3.795617 4.208232 3.699680 4.890771 19 O 2.443791 1.415005 2.404214 2.841288 4.186651 20 O 5.170861 4.334733 3.061367 2.384746 1.399522 21 O 4.152940 4.578097 3.562717 3.049559 2.931166 22 O 3.078192 2.421281 3.762419 4.914193 6.222480 23 H 2.720874 2.165511 2.817073 4.230748 5.304912 24 H 3.467813 2.140262 2.678639 4.086185 5.050384 25 H 2.153756 2.671618 3.205301 2.626053 4.011833 26 H 1.093822 2.179623 3.418956 3.893551 5.370465 27 H 3.414586 2.161380 1.092067 2.153910 2.703992 28 H 3.208037 2.667013 2.146981 1.091707 2.105045 29 H 4.571800 4.180063 2.707993 2.157686 1.088307 30 H 3.077785 4.148550 3.833457 3.463040 4.141695 31 H 6.065733 5.831842 4.615358 3.334908 2.111026 32 H 4.075246 4.861244 4.555979 3.331707 3.856491 33 H 6.257656 6.781622 6.157646 4.700507 4.514808 34 H 6.906456 7.087473 6.170825 4.692331 3.991891 35 H 2.724487 4.069315 4.769663 4.386199 5.678195 36 H 2.785438 1.918363 3.195800 3.782855 5.141567 37 H 5.781083 4.888643 3.499850 3.097256 1.939600 38 H 4.432561 4.826702 3.812251 3.659339 3.540951 39 H 2.978247 2.810768 4.196075 5.289316 6.655478 40 H 4.339351 4.736544 4.651815 5.639823 6.289429 41 C 5.052964 5.391764 5.468127 6.571282 7.265369 42 Cl 6.629241 6.824073 6.626946 7.711939 8.133190 43 Cl 4.944835 4.901591 5.231437 6.583984 7.408319 44 Cl 5.513598 6.221860 6.571236 7.523779 8.382130 11 12 13 14 15 11 C 0.000000 12 N 3.505391 0.000000 13 N 2.464745 2.304300 0.000000 14 N 4.346302 2.300951 2.301934 0.000000 15 O 2.401651 5.416829 4.219630 6.436223 0.000000 16 O 2.453228 4.243634 4.170174 5.974188 2.369805 17 O 2.355959 5.405734 4.809139 6.580409 2.289886 18 O 2.848103 4.920682 2.769777 4.882144 2.972825 19 O 4.480241 5.094028 4.511895 6.436633 3.655158 20 O 4.472230 2.316065 4.015883 4.537014 5.617203 21 O 1.408085 3.107366 2.859009 4.035176 3.646975 22 O 5.623481 7.336495 6.578837 8.736474 3.666584 23 H 4.400983 6.531876 5.994508 8.108437 2.525864 24 H 5.206615 6.379362 6.254807 8.182769 3.833165 25 H 3.410739 4.271013 2.714319 4.785035 3.369489 26 H 3.778566 6.062095 4.578540 6.867017 2.022254 27 H 3.880695 4.109156 4.564446 6.139809 3.780188 28 H 3.466643 2.729594 2.689557 4.205611 4.106608 29 H 2.948272 2.085738 3.376163 4.184980 4.529775 30 H 1.092524 4.274960 2.752920 4.607146 2.552799 31 H 4.385031 1.005372 3.199659 2.477308 6.363101 32 H 2.883438 3.210361 1.007189 2.503094 4.496257 33 H 4.625735 3.214779 2.526416 1.002295 6.639422 34 H 5.128703 2.526953 3.215257 1.002241 7.270953 35 H 3.743152 5.742096 3.595029 5.639175 3.385036 36 H 5.202733 6.048524 5.333496 7.309125 3.993007 37 H 4.897332 2.869569 4.744759 5.129294 6.057073 38 H 1.875450 3.932889 3.792184 4.972911 3.645977 39 H 5.587712 7.694767 6.693794 8.933705 3.398677 40 H 4.185660 7.247497 6.593572 8.496049 3.008567 41 C 5.224584 8.275934 7.604325 9.549468 3.791092 42 Cl 6.331943 9.150364 8.777044 10.510987 5.340002 43 Cl 5.873848 8.598344 8.036471 10.093681 4.025777 44 Cl 5.877949 9.233013 8.163122 10.181245 4.280510 16 17 18 19 20 16 O 0.000000 17 O 2.263342 0.000000 18 O 4.458109 4.514273 0.000000 19 O 3.622949 5.380612 4.173750 0.000000 20 O 3.814036 5.705758 6.003934 4.360010 0.000000 21 O 2.944311 2.731168 4.093136 5.505313 4.282286 22 O 4.250727 5.437033 5.369366 2.715305 6.484057 23 H 2.638407 3.613934 5.135692 3.336263 5.768544 24 H 3.173060 4.911818 5.884765 2.679293 5.082116 25 H 4.079984 5.126435 2.060942 2.446944 4.750232 26 H 3.769341 4.309252 2.686984 2.742902 6.143006 27 H 2.025085 4.287490 5.253763 2.685428 2.716793 28 H 3.345364 5.115700 3.900576 2.416127 2.479029 29 H 2.680790 4.001033 5.244750 4.797209 2.058846 30 H 3.372783 2.666024 2.408958 5.078364 5.491251 31 H 5.016150 6.158339 5.889609 5.953404 2.528837 32 H 4.891537 5.206155 2.412860 5.061147 5.014392 33 H 6.515501 6.907634 4.700512 6.823472 5.436968 34 H 6.566279 7.264293 5.866028 7.096369 4.627612 35 H 5.111208 5.191131 0.956943 4.282463 6.697363 36 H 4.279473 5.895784 4.591507 0.962303 5.277180 37 H 4.000982 5.831799 6.739484 5.057804 0.956288 38 H 2.855245 2.135149 4.664954 5.919896 4.793788 39 H 4.484088 5.276517 5.123664 3.286613 7.082197 40 H 3.434991 1.959900 5.738873 6.144091 7.203258 41 C 4.322746 3.029900 6.559844 6.767241 8.104489 42 Cl 5.347260 3.979067 8.066490 8.214433 8.911722 43 Cl 4.379902 3.979067 6.939921 6.145013 8.006945 44 Cl 5.548492 3.979067 6.606655 7.520544 9.348071 21 22 23 24 25 21 O 0.000000 22 O 6.762989 0.000000 23 H 5.339818 2.084759 0.000000 24 H 6.018612 2.021999 1.773136 0.000000 25 H 4.558738 4.438528 4.631881 4.746349 0.000000 26 H 5.155660 2.781178 3.006907 3.804381 2.505812 27 H 4.313443 3.981110 3.138773 2.425566 4.029301 28 H 4.052579 4.913515 4.683831 4.236033 2.313803 29 H 2.393786 6.462806 5.211804 5.168346 4.686938 30 H 2.055520 6.035420 4.922593 5.933781 3.632542 31 H 3.759003 8.221581 7.378388 7.134461 5.235319 32 H 3.387098 7.000988 6.517347 6.925060 2.905231 33 H 4.462377 9.057711 8.512262 8.706682 4.889323 34 H 4.628519 9.468179 8.805407 8.764672 5.634404 35 H 5.030428 5.267512 5.357408 6.094445 2.263022 36 H 6.314385 2.144681 3.366311 2.690825 2.989581 37 H 4.506027 6.942183 6.036481 5.346520 5.597941 38 H 0.968234 6.829787 5.184297 6.020629 5.217993 39 H 6.808628 0.956768 2.215386 2.790574 4.540555 40 H 4.689703 5.267381 3.381437 4.988539 6.336628 41 C 5.759350 5.476846 3.713243 5.342490 7.139222 42 Cl 6.526746 6.995259 5.118724 6.543494 8.649552 43 Cl 6.567154 4.358626 2.824906 4.265250 7.076135 44 Cl 6.583666 6.077341 4.714997 6.465881 7.548857 26 27 28 29 30 26 H 0.000000 27 H 4.285196 0.000000 28 H 4.025822 2.516623 0.000000 29 H 5.659600 2.877531 3.017632 0.000000 30 H 3.816222 4.870119 4.253569 3.990149 0.000000 31 H 7.057366 4.774815 3.570680 2.542102 5.142828 32 H 4.707686 5.437084 3.515972 4.323124 2.778794 33 H 6.958641 6.815777 4.767745 4.997281 4.656294 34 H 7.750828 6.590281 4.758966 4.461289 5.475583 35 H 2.546671 5.779659 4.429998 6.092123 3.280373 36 H 2.719315 3.421291 3.361266 5.714673 5.698949 37 H 6.785020 2.998206 3.362639 2.119407 5.955120 38 H 5.410415 4.502546 4.724813 2.783664 2.416742 39 H 2.440960 4.600713 5.374736 6.839642 5.837658 40 H 4.769733 5.242436 6.536871 5.694254 4.324846 41 C 5.317403 5.974408 7.417122 6.680488 5.317651 42 Cl 7.005706 6.981071 8.641266 7.371349 6.489455 43 Cl 5.070549 5.529696 7.264016 6.968220 6.145084 44 Cl 5.504257 7.242151 8.305633 7.889511 5.646203 31 32 33 34 35 31 H 0.000000 32 H 4.018438 0.000000 33 H 3.476064 2.309366 0.000000 34 H 2.286551 3.502085 1.717109 0.000000 35 H 6.712782 3.175607 5.387457 6.622911 0.000000 36 H 6.911971 5.786984 7.635751 7.995502 4.515361 37 H 2.863528 5.749340 6.071140 5.116603 7.469365 38 H 4.511795 4.282900 5.395143 5.517822 5.562124 39 H 8.622836 7.002202 9.169335 9.727779 4.937596 40 H 8.008795 6.933629 8.792118 9.200309 6.184733 41 C 9.038536 7.922520 9.833395 10.261097 6.903897 42 Cl 9.789853 9.153323 10.859935 11.127117 8.502294 43 Cl 9.382946 8.449438 10.446225 10.794582 7.162611 44 Cl 10.062552 8.274266 10.300588 10.984891 6.786620 36 37 38 39 40 36 H 0.000000 37 H 5.944342 0.000000 38 H 6.673582 4.870645 0.000000 39 H 2.737143 7.557336 6.834512 0.000000 40 H 6.401648 7.265858 4.028141 4.941983 0.000000 41 C 6.900676 8.141811 5.083060 5.079262 1.070000 42 Cl 8.414974 8.772734 5.685981 6.696043 2.344774 43 Cl 6.104282 8.059909 6.022722 4.057829 2.344774 44 Cl 7.541809 9.503680 5.991213 5.434390 2.344774 41 42 43 44 41 C 0.000000 42 Cl 1.760000 0.000000 43 Cl 1.760000 2.874068 0.000000 44 Cl 1.760000 2.874068 2.874068 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.349249 -1.257958 0.250921 2 6 0 -0.214399 -0.721220 0.087824 3 6 0 -0.794512 2.682236 -0.649248 4 6 0 2.192856 -0.214006 0.680351 5 6 0 1.711820 0.841024 1.679846 6 6 0 0.343242 1.355309 1.195997 7 6 0 0.519787 2.081710 -0.154283 8 6 0 1.024310 1.009900 -1.127338 9 6 0 2.386614 0.489969 -0.661506 10 6 0 3.049651 -0.409183 -1.687388 11 6 0 1.117529 -1.297003 0.626091 12 7 0 4.185675 -1.085361 -1.056009 13 7 0 3.473592 -0.759768 1.111184 14 7 0 5.418313 -1.920194 0.698424 15 8 0 -0.603824 0.324484 1.045200 16 8 0 0.078873 -0.025763 -1.196948 17 8 0 -1.107324 -1.601431 -0.086576 18 8 0 1.669197 0.240284 2.959351 19 8 0 1.481583 3.115334 -0.060430 20 8 0 3.543395 0.365525 -2.743184 21 8 0 1.506451 -2.388759 -0.173603 22 8 0 -1.131573 3.831787 0.115607 23 1 0 -1.588121 1.938997 -0.629462 24 1 0 -0.654216 3.024125 -1.675563 25 1 0 2.417024 1.674425 1.682058 26 1 0 -0.046692 2.045017 1.950120 27 1 0 1.124508 1.438018 -2.126981 28 1 0 3.055900 1.340182 -0.516533 29 1 0 2.352447 -1.163149 -2.047739 30 1 0 0.918720 -1.634524 1.645975 31 1 0 4.841296 -1.525585 -1.678211 32 1 0 3.576378 -0.957505 2.093409 33 1 0 5.553924 -2.075953 1.679211 34 1 0 6.126440 -2.248141 0.069541 35 1 0 1.516433 0.919408 3.616006 36 1 0 1.007756 3.891305 0.254822 37 1 0 3.296540 -0.036850 -3.574836 38 1 0 0.658545 -2.731174 -0.491853 39 1 0 -1.635841 3.558540 0.881411 40 1 0 -2.998883 -1.088649 -0.102940 41 6 0 -4.031572 -0.808698 -0.111873 42 17 0 -4.927395 -1.904318 -1.158161 43 17 0 -4.187982 0.837392 -0.714805 44 17 0 -4.677970 -0.898686 1.522652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2857174 0.1016068 0.0934914 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3345.7203904172 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3345.6765219880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68326 LenP2D= 139910. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.89D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27343083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3017 2942. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3017 2942. Error on total polarization charges = 0.01148 SCF Done: E(RwB97XD) = -2614.93815415 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.70239-101.70077-101.70069 -19.27884 -19.26839 Alpha occ. eigenvalues -- -19.26160 -19.25651 -19.24579 -19.24038 -19.23595 Alpha occ. eigenvalues -- -19.15559 -14.49814 -14.49789 -14.49695 -10.46284 Alpha occ. eigenvalues -- -10.43843 -10.39740 -10.39618 -10.35501 -10.34999 Alpha occ. eigenvalues -- -10.34058 -10.33868 -10.33713 -10.32494 -10.32264 Alpha occ. eigenvalues -- -10.30703 -9.58857 -9.58694 -9.58687 -7.33519 Alpha occ. eigenvalues -- -7.33359 -7.33353 -7.32612 -7.32602 -7.32448 Alpha occ. eigenvalues -- -7.32441 -7.32434 -7.32427 -1.18402 -1.17524 Alpha occ. eigenvalues -- -1.15614 -1.15083 -1.14712 -1.12613 -1.12302 Alpha occ. eigenvalues -- -1.09379 -1.05594 -1.04779 -1.04193 -1.03470 Alpha occ. eigenvalues -- -0.93953 -0.92679 -0.92572 -0.87762 -0.86576 Alpha occ. eigenvalues -- -0.81422 -0.80967 -0.77296 -0.76141 -0.73697 Alpha occ. eigenvalues -- -0.72659 -0.71354 -0.70250 -0.68484 -0.67517 Alpha occ. eigenvalues -- -0.65721 -0.63641 -0.62884 -0.61959 -0.61374 Alpha occ. eigenvalues -- -0.60748 -0.60427 -0.59842 -0.58497 -0.57842 Alpha occ. eigenvalues -- -0.57502 -0.56813 -0.55864 -0.55695 -0.54707 Alpha occ. eigenvalues -- -0.54661 -0.54166 -0.52340 -0.51541 -0.51039 Alpha occ. eigenvalues -- -0.49439 -0.48520 -0.48020 -0.46774 -0.46180 Alpha occ. eigenvalues -- -0.45440 -0.44830 -0.44387 -0.43250 -0.42976 Alpha occ. eigenvalues -- -0.42861 -0.42230 -0.41665 -0.41294 -0.40180 Alpha occ. eigenvalues -- -0.39451 -0.39443 -0.39353 -0.38837 -0.37733 Alpha occ. eigenvalues -- -0.37675 -0.37387 -0.37261 -0.35088 -0.33856 Alpha occ. eigenvalues -- -0.32331 -0.32312 -0.29907 Alpha virt. eigenvalues -- 0.06203 0.06662 0.08624 0.09979 0.10509 Alpha virt. eigenvalues -- 0.10659 0.10668 0.11359 0.12792 0.13891 Alpha virt. eigenvalues -- 0.14099 0.14678 0.15572 0.15945 0.17372 Alpha virt. eigenvalues -- 0.17797 0.18469 0.18668 0.19714 0.19900 Alpha virt. eigenvalues -- 0.21250 0.21567 0.21856 0.22362 0.22759 Alpha virt. eigenvalues -- 0.23154 0.23614 0.24564 0.24961 0.25149 Alpha virt. eigenvalues -- 0.25573 0.26048 0.26779 0.26898 0.27538 Alpha virt. eigenvalues -- 0.28108 0.29108 0.29507 0.30261 0.30638 Alpha virt. eigenvalues -- 0.30825 0.31159 0.31546 0.31857 0.32471 Alpha virt. eigenvalues -- 0.33509 0.34092 0.34257 0.35238 0.35634 Alpha virt. eigenvalues -- 0.35737 0.36383 0.36868 0.36928 0.37374 Alpha virt. eigenvalues -- 0.37589 0.37751 0.38057 0.38178 0.38834 Alpha virt. eigenvalues -- 0.39391 0.39637 0.39886 0.40059 0.40660 Alpha virt. eigenvalues -- 0.41087 0.41282 0.41379 0.41629 0.41791 Alpha virt. eigenvalues -- 0.42503 0.43143 0.43607 0.43923 0.44138 Alpha virt. eigenvalues -- 0.44497 0.44661 0.44909 0.45060 0.45591 Alpha virt. eigenvalues -- 0.45920 0.46393 0.46612 0.47331 0.47398 Alpha virt. eigenvalues -- 0.47745 0.47923 0.48162 0.48587 0.48811 Alpha virt. eigenvalues -- 0.49517 0.49591 0.50202 0.50565 0.50876 Alpha virt. eigenvalues -- 0.50881 0.51116 0.51790 0.52120 0.52142 Alpha virt. eigenvalues -- 0.52911 0.53706 0.53791 0.53860 0.54687 Alpha virt. eigenvalues -- 0.55010 0.55227 0.55762 0.55994 0.56753 Alpha virt. eigenvalues -- 0.56914 0.57300 0.58072 0.58363 0.58663 Alpha virt. eigenvalues -- 0.59338 0.59884 0.60594 0.61387 0.62088 Alpha virt. eigenvalues -- 0.62569 0.63004 0.63796 0.64005 0.64498 Alpha virt. eigenvalues -- 0.65645 0.66192 0.66502 0.66847 0.68089 Alpha virt. eigenvalues -- 0.68409 0.68879 0.69175 0.70102 0.70317 Alpha virt. eigenvalues -- 0.70689 0.71059 0.71319 0.71610 0.72131 Alpha virt. eigenvalues -- 0.72823 0.73135 0.73777 0.74394 0.74869 Alpha virt. eigenvalues -- 0.75479 0.75653 0.77067 0.77291 0.78249 Alpha virt. eigenvalues -- 0.78734 0.79400 0.79473 0.80337 0.80808 Alpha virt. eigenvalues -- 0.81666 0.81823 0.82590 0.82688 0.84123 Alpha virt. eigenvalues -- 0.84590 0.85436 0.85890 0.86218 0.86435 Alpha virt. eigenvalues -- 0.87647 0.87878 0.88405 0.89199 0.90286 Alpha virt. eigenvalues -- 0.90357 0.90628 0.90933 0.91698 0.92399 Alpha virt. eigenvalues -- 0.92914 0.93803 0.94720 0.95140 0.95961 Alpha virt. eigenvalues -- 0.96780 0.97621 0.97965 0.98305 0.98867 Alpha virt. eigenvalues -- 0.99052 0.99681 1.00749 1.01195 1.01796 Alpha virt. eigenvalues -- 1.02189 1.02907 1.03456 1.03934 1.04340 Alpha virt. eigenvalues -- 1.05424 1.06027 1.06434 1.07189 1.07221 Alpha virt. eigenvalues -- 1.07824 1.09851 1.10806 1.11159 1.11406 Alpha virt. eigenvalues -- 1.12350 1.12505 1.12981 1.13636 1.14042 Alpha virt. eigenvalues -- 1.14561 1.15490 1.15853 1.16219 1.16422 Alpha virt. eigenvalues -- 1.17234 1.17766 1.18087 1.18358 1.18925 Alpha virt. eigenvalues -- 1.19918 1.20379 1.20707 1.21673 1.21780 Alpha virt. eigenvalues -- 1.22432 1.22924 1.24096 1.24635 1.25638 Alpha virt. eigenvalues -- 1.26208 1.26910 1.27327 1.28059 1.28870 Alpha virt. eigenvalues -- 1.29441 1.29918 1.30672 1.31945 1.32228 Alpha virt. eigenvalues -- 1.33046 1.33325 1.33510 1.34784 1.35150 Alpha virt. eigenvalues -- 1.35590 1.36164 1.37086 1.37320 1.37700 Alpha virt. eigenvalues -- 1.38873 1.39284 1.39408 1.40119 1.40735 Alpha virt. eigenvalues -- 1.42027 1.42288 1.42829 1.43902 1.44361 Alpha virt. eigenvalues -- 1.44691 1.45157 1.45387 1.46068 1.46581 Alpha virt. eigenvalues -- 1.46970 1.47946 1.48566 1.49010 1.49655 Alpha virt. eigenvalues -- 1.50347 1.50862 1.51488 1.53198 1.53370 Alpha virt. eigenvalues -- 1.53931 1.55107 1.55398 1.56219 1.56622 Alpha virt. eigenvalues -- 1.58216 1.59244 1.59844 1.61227 1.61978 Alpha virt. eigenvalues -- 1.63119 1.63447 1.64506 1.64775 1.65700 Alpha virt. eigenvalues -- 1.66056 1.66685 1.67286 1.68973 1.69593 Alpha virt. eigenvalues -- 1.70545 1.70731 1.71919 1.72812 1.73332 Alpha virt. eigenvalues -- 1.73962 1.74978 1.75820 1.76635 1.77063 Alpha virt. eigenvalues -- 1.77635 1.77880 1.78597 1.78954 1.81006 Alpha virt. eigenvalues -- 1.81061 1.82479 1.82792 1.83766 1.84035 Alpha virt. eigenvalues -- 1.84555 1.84869 1.85184 1.85682 1.86014 Alpha virt. eigenvalues -- 1.86644 1.86753 1.87250 1.87768 1.88466 Alpha virt. eigenvalues -- 1.88845 1.89293 1.89893 1.91028 1.92358 Alpha virt. eigenvalues -- 1.92481 1.92746 1.93832 1.94427 1.94740 Alpha virt. eigenvalues -- 1.95261 1.95809 1.96883 1.97427 1.97815 Alpha virt. eigenvalues -- 1.98418 1.99128 2.00513 2.01248 2.02749 Alpha virt. eigenvalues -- 2.03049 2.03570 2.04088 2.05051 2.05645 Alpha virt. eigenvalues -- 2.06390 2.06910 2.07413 2.08259 2.09572 Alpha virt. eigenvalues -- 2.10213 2.10995 2.11336 2.12126 2.12467 Alpha virt. eigenvalues -- 2.13108 2.13451 2.13727 2.14327 2.14819 Alpha virt. eigenvalues -- 2.16172 2.16685 2.17358 2.17533 2.17603 Alpha virt. eigenvalues -- 2.17744 2.17816 2.18174 2.18725 2.19651 Alpha virt. eigenvalues -- 2.20091 2.20773 2.21360 2.21778 2.22160 Alpha virt. eigenvalues -- 2.23475 2.23896 2.24768 2.25631 2.25959 Alpha virt. eigenvalues -- 2.26765 2.28135 2.28191 2.28631 2.28882 Alpha virt. eigenvalues -- 2.29596 2.29739 2.30019 2.30808 2.31134 Alpha virt. eigenvalues -- 2.31762 2.31788 2.32470 2.32651 2.33328 Alpha virt. eigenvalues -- 2.33484 2.34135 2.34528 2.34868 2.36022 Alpha virt. eigenvalues -- 2.36559 2.37348 2.38013 2.38443 2.39467 Alpha virt. eigenvalues -- 2.40704 2.41001 2.41447 2.41997 2.42844 Alpha virt. eigenvalues -- 2.43560 2.44141 2.45037 2.45719 2.46040 Alpha virt. eigenvalues -- 2.46541 2.48568 2.48762 2.50386 2.51128 Alpha virt. eigenvalues -- 2.52720 2.54946 2.55853 2.56119 2.58059 Alpha virt. eigenvalues -- 2.58737 2.58931 2.60713 2.61691 2.62954 Alpha virt. eigenvalues -- 2.63289 2.63686 2.65461 2.66647 2.66929 Alpha virt. eigenvalues -- 2.68246 2.68537 2.69039 2.69924 2.71148 Alpha virt. eigenvalues -- 2.72060 2.72768 2.73726 2.74387 2.75403 Alpha virt. eigenvalues -- 2.75791 2.77409 2.78116 2.79761 2.80229 Alpha virt. eigenvalues -- 2.81361 2.82786 2.83535 2.84270 2.84492 Alpha virt. eigenvalues -- 2.85784 2.86640 2.87891 2.88998 2.89162 Alpha virt. eigenvalues -- 2.89395 2.91072 2.91114 2.91836 2.93467 Alpha virt. eigenvalues -- 2.94366 2.94882 2.95147 2.96009 2.96378 Alpha virt. eigenvalues -- 2.97165 2.97431 2.99125 3.00610 3.00950 Alpha virt. eigenvalues -- 3.02105 3.02769 3.03842 3.04744 3.05821 Alpha virt. eigenvalues -- 3.06152 3.06269 3.06857 3.07513 3.07737 Alpha virt. eigenvalues -- 3.08333 3.10149 3.10974 3.11445 3.12213 Alpha virt. eigenvalues -- 3.12367 3.12832 3.13439 3.14525 3.14753 Alpha virt. eigenvalues -- 3.15776 3.15912 3.16573 3.17752 3.18478 Alpha virt. eigenvalues -- 3.19786 3.19956 3.20172 3.20732 3.21678 Alpha virt. eigenvalues -- 3.22590 3.22678 3.23728 3.24550 3.24978 Alpha virt. eigenvalues -- 3.25861 3.26046 3.27070 3.28056 3.28432 Alpha virt. eigenvalues -- 3.29418 3.30218 3.31528 3.32072 3.32300 Alpha virt. eigenvalues -- 3.32582 3.33153 3.33874 3.34383 3.35214 Alpha virt. eigenvalues -- 3.35417 3.35768 3.37159 3.37378 3.38113 Alpha virt. eigenvalues -- 3.38880 3.39098 3.40130 3.40369 3.41354 Alpha virt. eigenvalues -- 3.42226 3.42458 3.42820 3.43577 3.44031 Alpha virt. eigenvalues -- 3.44375 3.44522 3.45118 3.45362 3.46407 Alpha virt. eigenvalues -- 3.46735 3.47426 3.47999 3.48215 3.48538 Alpha virt. eigenvalues -- 3.49008 3.49749 3.50085 3.50941 3.51806 Alpha virt. eigenvalues -- 3.52151 3.52960 3.53496 3.54418 3.54783 Alpha virt. eigenvalues -- 3.55141 3.56064 3.56857 3.57231 3.57723 Alpha virt. eigenvalues -- 3.58424 3.59279 3.60002 3.60579 3.61189 Alpha virt. eigenvalues -- 3.62250 3.63205 3.63773 3.64131 3.65278 Alpha virt. eigenvalues -- 3.65766 3.66135 3.66380 3.67244 3.67352 Alpha virt. eigenvalues -- 3.67791 3.68733 3.68871 3.70025 3.70148 Alpha virt. eigenvalues -- 3.70975 3.72035 3.72369 3.73631 3.74472 Alpha virt. eigenvalues -- 3.75406 3.76530 3.77283 3.77870 3.78731 Alpha virt. eigenvalues -- 3.78751 3.79772 3.80181 3.80717 3.82370 Alpha virt. eigenvalues -- 3.82634 3.83370 3.83760 3.84355 3.84885 Alpha virt. eigenvalues -- 3.86391 3.86482 3.87021 3.87693 3.88486 Alpha virt. eigenvalues -- 3.89452 3.90125 3.90858 3.91141 3.92738 Alpha virt. eigenvalues -- 3.93154 3.93865 3.94483 3.95058 3.95886 Alpha virt. eigenvalues -- 3.96241 3.96540 3.96832 3.97403 3.97687 Alpha virt. eigenvalues -- 3.98585 3.99992 4.01480 4.01809 4.02195 Alpha virt. eigenvalues -- 4.03002 4.03653 4.04116 4.04428 4.05313 Alpha virt. eigenvalues -- 4.06666 4.06704 4.07152 4.08100 4.08512 Alpha virt. eigenvalues -- 4.08891 4.09545 4.09950 4.10827 4.11580 Alpha virt. eigenvalues -- 4.12638 4.13293 4.13619 4.15018 4.15353 Alpha virt. eigenvalues -- 4.16102 4.16441 4.16628 4.17695 4.18258 Alpha virt. eigenvalues -- 4.19303 4.19728 4.20101 4.21064 4.21262 Alpha virt. eigenvalues -- 4.22103 4.22598 4.22990 4.23768 4.24292 Alpha virt. eigenvalues -- 4.25364 4.25675 4.27075 4.27941 4.28146 Alpha virt. eigenvalues -- 4.28979 4.29838 4.30517 4.31619 4.32157 Alpha virt. eigenvalues -- 4.33460 4.33759 4.35100 4.35170 4.36014 Alpha virt. eigenvalues -- 4.36589 4.37436 4.38684 4.39508 4.39721 Alpha virt. eigenvalues -- 4.40687 4.42193 4.42633 4.43338 4.44053 Alpha virt. eigenvalues -- 4.45203 4.45638 4.46104 4.48279 4.49553 Alpha virt. eigenvalues -- 4.50049 4.50435 4.52149 4.52998 4.54873 Alpha virt. eigenvalues -- 4.55638 4.56303 4.57068 4.57655 4.58469 Alpha virt. eigenvalues -- 4.60085 4.60722 4.61658 4.61963 4.62537 Alpha virt. eigenvalues -- 4.64409 4.66081 4.66693 4.66991 4.67731 Alpha virt. eigenvalues -- 4.68748 4.69932 4.71509 4.73182 4.73424 Alpha virt. eigenvalues -- 4.74487 4.75182 4.76181 4.78020 4.78081 Alpha virt. eigenvalues -- 4.80034 4.81243 4.82408 4.83119 4.84808 Alpha virt. eigenvalues -- 4.85444 4.86999 4.87768 4.89326 4.90481 Alpha virt. eigenvalues -- 4.91724 4.92458 4.92974 4.93517 4.93871 Alpha virt. eigenvalues -- 4.94698 4.95516 4.96572 4.96739 4.97383 Alpha virt. eigenvalues -- 4.99160 5.00292 5.01116 5.01344 5.02927 Alpha virt. eigenvalues -- 5.04756 5.05679 5.06168 5.06397 5.08028 Alpha virt. eigenvalues -- 5.08756 5.09443 5.10283 5.10530 5.11615 Alpha virt. eigenvalues -- 5.12794 5.13907 5.14860 5.15349 5.16205 Alpha virt. eigenvalues -- 5.16777 5.17328 5.18675 5.20530 5.21777 Alpha virt. eigenvalues -- 5.23715 5.24329 5.24959 5.25146 5.26064 Alpha virt. eigenvalues -- 5.27015 5.27714 5.28218 5.29724 5.30236 Alpha virt. eigenvalues -- 5.31627 5.32720 5.34065 5.34903 5.36186 Alpha virt. eigenvalues -- 5.38699 5.39120 5.40285 5.41861 5.42926 Alpha virt. eigenvalues -- 5.43499 5.45042 5.46308 5.47632 5.48459 Alpha virt. eigenvalues -- 5.50851 5.51627 5.53676 5.53951 5.55393 Alpha virt. eigenvalues -- 5.57721 5.59252 5.61038 5.61426 5.62796 Alpha virt. eigenvalues -- 5.64606 5.65335 5.66858 5.67534 5.67849 Alpha virt. eigenvalues -- 5.69017 5.70230 5.71177 5.72233 5.73607 Alpha virt. eigenvalues -- 5.74191 5.75218 5.75863 5.76384 5.77640 Alpha virt. eigenvalues -- 5.78517 5.79392 5.81085 5.81398 5.82999 Alpha virt. eigenvalues -- 5.83344 5.84847 5.85717 5.87192 5.88501 Alpha virt. eigenvalues -- 5.89391 5.90090 5.92084 5.92527 5.94209 Alpha virt. eigenvalues -- 5.95380 5.99552 6.01249 6.02432 6.04419 Alpha virt. eigenvalues -- 6.04627 6.05128 6.05822 6.06956 6.10241 Alpha virt. eigenvalues -- 6.11460 6.12369 6.13861 6.15971 6.17633 Alpha virt. eigenvalues -- 6.20166 6.20926 6.23338 6.26420 6.27637 Alpha virt. eigenvalues -- 6.28819 6.37448 6.38287 6.46816 6.47890 Alpha virt. eigenvalues -- 6.48818 6.62026 6.62977 6.63868 6.64016 Alpha virt. eigenvalues -- 6.64583 6.65868 6.67728 6.70369 6.70977 Alpha virt. eigenvalues -- 6.73535 6.75313 6.76475 6.77609 6.78882 Alpha virt. eigenvalues -- 6.80207 6.81336 6.81452 6.83525 6.83944 Alpha virt. eigenvalues -- 6.84574 6.84829 6.85490 6.86136 6.87195 Alpha virt. eigenvalues -- 6.89643 6.90289 6.92729 6.95814 6.97600 Alpha virt. eigenvalues -- 7.00956 7.02209 7.04357 7.05438 7.06615 Alpha virt. eigenvalues -- 7.07480 7.09089 7.10931 7.11119 7.15233 Alpha virt. eigenvalues -- 7.16107 7.17260 7.18459 7.19259 7.22740 Alpha virt. eigenvalues -- 7.26442 7.27141 7.27339 7.33361 7.46979 Alpha virt. eigenvalues -- 7.47958 7.49383 7.50491 7.51805 7.54772 Alpha virt. eigenvalues -- 7.57649 7.59031 7.60763 7.64362 7.67092 Alpha virt. eigenvalues -- 7.69661 7.69847 7.73525 8.11353 8.11538 Alpha virt. eigenvalues -- 8.14128 8.14691 8.17433 8.17855 8.18962 Alpha virt. eigenvalues -- 8.21490 8.25784 8.26746 8.29465 8.29961 Alpha virt. eigenvalues -- 8.37036 8.38255 8.41645 10.82976 10.83543 Alpha virt. eigenvalues -- 10.84054 10.87253 10.90360 10.94054 11.35144 Alpha virt. eigenvalues -- 11.37572 11.42246 22.42593 23.05750 23.23409 Alpha virt. eigenvalues -- 23.30371 23.35288 23.38066 23.42746 23.46221 Alpha virt. eigenvalues -- 23.51177 23.54716 23.63771 23.66514 25.31724 Alpha virt. eigenvalues -- 25.35536 25.53363 32.87483 33.06625 33.62622 Alpha virt. eigenvalues -- 44.21302 44.25825 44.31559 44.45495 44.50651 Alpha virt. eigenvalues -- 44.52944 44.75232 44.80785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.399723 0.004155 -0.000034 -0.059607 0.001044 -0.000190 2 C 0.004155 4.795468 0.013569 -0.009394 0.109739 -0.236986 3 C -0.000034 0.013569 4.867413 0.009630 0.012575 -0.055913 4 C -0.059607 -0.009394 0.009630 6.009876 0.017286 -0.088906 5 C 0.001044 0.109739 0.012575 0.017286 5.318287 -0.072478 6 C -0.000190 -0.236986 -0.055913 -0.088906 -0.072478 5.794851 7 C 0.000030 0.146479 0.272520 0.044617 0.115188 -0.279509 8 C -0.005896 -0.210780 -0.060286 0.011277 0.076077 -0.057743 9 C -0.040001 0.031109 -0.016719 -0.231539 0.002310 0.130760 10 C -0.002637 -0.000814 0.000038 0.058820 -0.033039 0.005340 11 C 0.002525 0.097927 -0.007214 -0.203588 -0.017204 0.074473 12 N 0.480458 -0.002323 0.000034 0.012078 0.003443 -0.000960 13 N 0.522846 0.004251 -0.000049 0.125181 -0.057920 0.026063 14 N 0.460993 -0.000103 -0.000000 -0.001051 -0.000654 0.000032 15 O 0.000058 0.282348 -0.002694 -0.028560 -0.014731 0.259913 16 O -0.000980 0.135577 0.012911 -0.042338 -0.008867 0.005768 17 O -0.000057 0.682158 -0.000198 0.026650 -0.000297 -0.000436 18 O -0.001377 0.011162 0.000341 -0.027426 0.289708 -0.072772 19 O -0.000023 0.001420 -0.039591 0.004694 -0.045100 -0.025702 20 O 0.000607 -0.000083 0.000471 0.013001 0.000022 -0.000903 21 O 0.020219 -0.027221 -0.000122 -0.029714 -0.003892 0.003649 22 O -0.000001 -0.000562 0.236146 -0.000784 0.002242 0.002766 23 H 0.000001 -0.001188 0.423791 -0.000309 0.000119 -0.009489 24 H -0.000001 -0.001969 0.415721 -0.000543 0.000171 0.014042 25 H 0.000037 0.004811 -0.000315 -0.070731 0.509310 -0.071245 26 H -0.000001 -0.003187 -0.016904 0.002811 -0.031809 0.385485 27 H -0.000287 -0.004938 0.005868 0.013591 0.000848 -0.000834 28 H 0.002216 0.003352 0.002032 -0.013743 -0.011275 -0.006821 29 H 0.003210 0.004564 -0.000219 -0.014257 -0.003800 0.001672 30 H -0.003585 -0.026393 -0.000107 -0.023601 -0.011778 -0.002356 31 H -0.041740 -0.000119 -0.000003 -0.002529 -0.000171 0.000092 32 H -0.047589 0.000852 -0.000004 -0.029318 -0.003547 0.002283 33 H -0.025778 -0.000000 -0.000000 0.000140 -0.000121 -0.000002 34 H -0.024844 0.000000 -0.000000 -0.000212 0.000008 -0.000001 35 H 0.000219 -0.001611 -0.000084 -0.003511 -0.044072 0.012796 36 H -0.000004 -0.000005 -0.022731 -0.000705 -0.004334 0.016735 37 H -0.000443 0.000028 -0.000007 -0.001797 0.000117 -0.000004 38 H -0.001566 -0.008772 0.000011 0.013861 -0.002490 0.001646 39 H 0.000000 -0.000418 -0.043499 -0.000083 0.000854 0.007185 40 H 0.000001 -0.014505 0.000203 -0.000129 0.000244 -0.001382 41 C -0.000000 -0.002705 -0.000351 0.000108 -0.000038 -0.000207 42 Cl 0.000000 0.001196 -0.000030 -0.000001 -0.000000 0.000013 43 Cl -0.000000 0.002361 -0.009507 -0.000049 0.000012 0.001865 44 Cl 0.000000 0.001745 -0.000219 0.000002 -0.000003 0.000470 7 8 9 10 11 12 1 C 0.000030 -0.005896 -0.040001 -0.002637 0.002525 0.480458 2 C 0.146479 -0.210780 0.031109 -0.000814 0.097927 -0.002323 3 C 0.272520 -0.060286 -0.016719 0.000038 -0.007214 0.000034 4 C 0.044617 0.011277 -0.231539 0.058820 -0.203588 0.012078 5 C 0.115188 0.076077 0.002310 -0.033039 -0.017204 0.003443 6 C -0.279509 -0.057743 0.130760 0.005340 0.074473 -0.000960 7 C 5.747205 -0.024084 0.002762 -0.020150 -0.001500 0.001304 8 C -0.024084 5.560409 -0.039939 -0.014947 0.032791 0.014931 9 C 0.002762 -0.039939 6.161467 -0.157228 -0.003375 0.008810 10 C -0.020150 -0.014947 -0.157228 5.147429 0.033195 0.164440 11 C -0.001500 0.032791 -0.003375 0.033195 5.716299 -0.011461 12 N 0.001304 0.014931 0.008810 0.164440 -0.011461 6.319288 13 N -0.009697 0.003845 -0.010383 0.003299 0.012659 -0.066579 14 N 0.000004 -0.000093 -0.000531 0.000316 0.001598 -0.061540 15 O -0.006354 -0.041117 0.017491 -0.000008 -0.049179 0.000027 16 O -0.045141 0.296459 0.017011 -0.010671 -0.034950 0.001065 17 O 0.002028 -0.011681 0.003807 0.000297 -0.148876 0.000001 18 O 0.019360 0.001242 -0.000153 0.000150 -0.053635 -0.000104 19 O 0.302102 -0.088558 0.009066 -0.001559 -0.001845 0.000042 20 O 0.001412 0.010784 -0.122232 0.374678 -0.000677 -0.092231 21 O 0.002357 -0.022204 -0.008670 0.002338 0.242752 -0.011026 22 O -0.075247 0.007481 -0.000709 0.000001 0.000042 -0.000000 23 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0.005431 0.000648 0.000118 0.000001 0.000041 -0.000000 40 H 0.000338 -0.000491 0.000010 0.000006 0.000642 -0.000000 41 C 0.000356 -0.000669 0.000083 -0.000001 -0.000790 0.000000 42 Cl -0.000003 0.000027 -0.000001 0.000000 0.000026 -0.000000 43 Cl -0.000494 0.001213 -0.000018 -0.000000 0.000480 0.000000 44 Cl -0.000051 0.000064 -0.000004 0.000000 -0.000153 -0.000000 13 14 15 16 17 18 1 C 0.522846 0.460993 0.000058 -0.000980 -0.000057 -0.001377 2 C 0.004251 -0.000103 0.282348 0.135577 0.682158 0.011162 3 C -0.000049 -0.000000 -0.002694 0.012911 -0.000198 0.000341 4 C 0.125181 -0.001051 -0.028560 -0.042338 0.026650 -0.027426 5 C -0.057920 -0.000654 -0.014731 -0.008867 -0.000297 0.289708 6 C 0.026063 0.000032 0.259913 0.005768 -0.000436 -0.072772 7 C -0.009697 0.000004 -0.006354 -0.045141 0.002028 0.019360 8 C 0.003845 -0.000093 -0.041117 0.296459 -0.011681 0.001242 9 C -0.010383 -0.000531 0.017491 0.017011 0.003807 -0.000153 10 C 0.003299 0.000316 -0.000008 -0.010671 0.000297 0.000150 11 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0.344518 -0.069858 44 Cl 0.000000 -0.000011 0.000020 -0.046689 0.357715 -0.072106 43 44 1 C -0.000000 0.000000 2 C 0.002361 0.001745 3 C -0.009507 -0.000219 4 C -0.000049 0.000002 5 C 0.000012 -0.000003 6 C 0.001865 0.000470 7 C -0.000494 -0.000051 8 C 0.001213 0.000064 9 C -0.000018 -0.000004 10 C -0.000000 0.000000 11 C 0.000480 -0.000153 12 N 0.000000 -0.000000 13 N -0.000000 0.000000 14 N 0.000000 0.000000 15 O -0.000641 0.000004 16 O -0.000081 0.000009 17 O 0.000962 0.001689 18 O 0.000000 0.000000 19 O -0.000004 -0.000000 20 O 0.000000 -0.000000 21 O -0.000000 0.000000 22 O 0.000416 -0.000001 23 H 0.008244 0.000427 24 H 0.000630 0.000001 25 H 0.000000 -0.000000 26 H -0.000020 0.000043 27 H 0.000045 0.000000 28 H 0.000000 -0.000000 29 H -0.000000 -0.000000 30 H 0.000000 0.000022 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H -0.000000 0.000000 34 H -0.000000 0.000000 35 H 0.000000 0.000000 36 H -0.000004 -0.000000 37 H -0.000000 0.000000 38 H -0.000009 -0.000011 39 H 0.001060 0.000020 40 H -0.045021 -0.046689 41 C 0.344518 0.357715 42 Cl -0.069858 -0.072106 43 Cl 16.913084 -0.070264 44 Cl -0.070264 16.907918 Mulliken charges: 1 1 C 0.358299 2 C 0.219803 3 C 0.003529 4 C 0.520808 5 C -0.091985 6 C 0.236940 7 C 0.081332 8 C 0.206735 9 C -0.067010 10 C 0.016654 11 C -0.023063 12 N -0.082739 13 N -0.186816 14 N -0.201511 15 O -0.385521 16 O -0.390408 17 O -0.632056 18 O -0.359449 19 O -0.389009 20 O -0.339425 21 O -0.427898 22 O -0.389007 23 H 0.080414 24 H 0.088401 25 H 0.109311 26 H 0.097428 27 H 0.105636 28 H 0.086916 29 H 0.120783 30 H 0.086723 31 H 0.128816 32 H 0.137729 33 H 0.177830 34 H 0.174208 35 H 0.181429 36 H 0.193024 37 H 0.207313 38 H 0.202557 39 H 0.200277 40 H 0.174159 41 C 0.008539 42 Cl -0.080148 43 Cl -0.078920 44 Cl -0.080628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358299 2 C 0.219803 3 C 0.172344 4 C 0.520808 5 C 0.017326 6 C 0.334368 7 C 0.081332 8 C 0.312371 9 C 0.019906 10 C 0.137436 11 C 0.063660 12 N 0.046078 13 N -0.049087 14 N 0.150527 15 O -0.385521 16 O -0.390408 17 O -0.632056 18 O -0.178020 19 O -0.195985 20 O -0.132112 21 O -0.225342 22 O -0.188730 41 C 0.182698 42 Cl -0.080148 43 Cl -0.078920 44 Cl -0.080628 Electronic spatial extent (au): = 11572.6713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.5679 Y= -0.4297 Z= 2.3902 Tot= 20.7107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.6112 YY= -173.1770 ZZ= -148.4268 XY= -38.3931 XZ= 3.3381 YZ= 11.4190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.7938 YY= -26.7720 ZZ= -2.0218 XY= -38.3931 XZ= 3.3381 YZ= 11.4190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 528.4276 YYY= -20.7359 ZZZ= -1.3020 XYY= 56.0162 XXY= -164.8058 XXZ= 33.9182 XZZ= 78.8137 YZZ= 3.8900 YYZ= 25.9286 XYZ= 6.4254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8094.9664 YYYY= -2853.5538 ZZZZ= -1335.9761 XXXY= -1163.3674 XXXZ= 138.8773 YYYX= -99.9202 YYYZ= 94.5526 ZZZX= -67.9583 ZZZY= 100.2667 XXYY= -1851.3032 XXZZ= -1682.1405 YYZZ= -645.2974 XXYZ= 32.1932 YYXZ= 27.7303 ZZXY= -113.0485 N-N= 3.345676521988D+03 E-N=-1.287308988473D+04 KE= 2.607723196730D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68326 LenP2D= 139910. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668091 -0.000230107 -0.000122577 2 6 0.000513833 -0.006751835 0.008634970 3 6 -0.000261432 0.000060732 0.000032009 4 6 0.000050105 -0.000308210 0.000351880 5 6 0.000107760 0.000330890 0.000179506 6 6 0.000034081 -0.000648852 0.000712394 7 6 0.000514592 -0.000388248 0.000052732 8 6 -0.000044875 -0.000311586 0.000761007 9 6 0.000035211 -0.000023216 -0.000150917 10 6 -0.000171138 -0.000231037 -0.000009179 11 6 -0.000009284 0.000806813 -0.001004505 12 7 0.000128912 0.000159172 0.000002411 13 7 0.000504973 0.000404011 -0.000308419 14 7 0.000431858 -0.000007515 -0.000074574 15 8 -0.001120691 0.000868380 -0.002842550 16 8 0.000017725 0.002979670 -0.001215518 17 8 0.002371966 0.003397581 -0.004694022 18 8 0.000036437 -0.000172672 -0.000274762 19 8 -0.000425652 0.000356820 -0.000093678 20 8 0.000088226 0.000305669 0.000014367 21 8 0.000785203 0.000192047 -0.000578361 22 8 -0.000279612 0.000053739 0.000003640 23 1 -0.000041974 -0.000359982 0.000337619 24 1 -0.000012963 -0.000019116 0.000004586 25 1 0.000098916 -0.000047976 -0.000128581 26 1 -0.000086064 0.000081236 -0.000289526 27 1 -0.000002911 0.000219942 -0.000134533 28 1 0.000072717 0.000069074 -0.000074013 29 1 0.000003232 -0.000086879 -0.000016016 30 1 -0.000027124 0.000094274 -0.000022603 31 1 0.000094868 -0.000025721 -0.000030610 32 1 0.000100878 -0.000225060 -0.000037765 33 1 -0.000097069 0.000226642 0.000134841 34 1 -0.000104249 -0.000056714 0.000007163 35 1 -0.000034746 0.000067076 -0.000023227 36 1 0.000143564 -0.000003158 -0.000061329 37 1 -0.000027438 -0.000032646 -0.000005313 38 1 -0.001277606 -0.000160497 0.000064391 39 1 0.000229883 0.000148353 -0.000195068 40 1 -0.016239115 -0.004756010 0.006760569 41 6 0.016405655 0.004907133 -0.006413767 42 17 -0.003330495 -0.000169067 -0.007009986 43 17 0.002327861 -0.006753467 0.002923880 44 17 -0.000835925 0.006040319 0.004833434 ------------------------------------------------------------------- Cartesian Forces: Max 0.016405655 RMS 0.002802038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016120987 RMS 0.001513163 Search for a local minimum. Step number 1 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00403 0.00480 0.00481 0.00909 Eigenvalues --- 0.01126 0.01212 0.01246 0.01410 0.01428 Eigenvalues --- 0.01493 0.01505 0.01521 0.01585 0.01698 Eigenvalues --- 0.01747 0.02141 0.02554 0.02559 0.02643 Eigenvalues --- 0.02998 0.03185 0.03466 0.03480 0.03869 Eigenvalues --- 0.04273 0.04530 0.04605 0.04784 0.04935 Eigenvalues --- 0.05010 0.05045 0.05086 0.05215 0.05465 Eigenvalues --- 0.05552 0.05634 0.05898 0.05945 0.05952 Eigenvalues --- 0.06054 0.06434 0.06613 0.06776 0.07163 Eigenvalues --- 0.07501 0.07754 0.07928 0.08483 0.08914 Eigenvalues --- 0.09795 0.10546 0.10944 0.11411 0.11857 Eigenvalues --- 0.12519 0.12983 0.13035 0.13052 0.13814 Eigenvalues --- 0.14324 0.15061 0.15458 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16729 0.18139 0.19519 Eigenvalues --- 0.19528 0.20500 0.22067 0.22103 0.23079 Eigenvalues --- 0.24703 0.24995 0.25734 0.26055 0.26505 Eigenvalues --- 0.27399 0.27840 0.28700 0.29539 0.29539 Eigenvalues --- 0.29539 0.29640 0.29663 0.31115 0.33092 Eigenvalues --- 0.34092 0.34375 0.34523 0.34575 0.34613 Eigenvalues --- 0.34616 0.34718 0.35009 0.35105 0.36839 Eigenvalues --- 0.37230 0.38730 0.42266 0.42884 0.43222 Eigenvalues --- 0.43353 0.44306 0.45700 0.46446 0.46756 Eigenvalues --- 0.47287 0.47297 0.53739 0.54981 0.55257 Eigenvalues --- 0.56136 0.56174 0.56279 0.58384 0.59108 Eigenvalues --- 0.77628 RFO step: Lambda=-3.21309824D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.07153469 RMS(Int)= 0.00755072 Iteration 2 RMS(Cart)= 0.03816485 RMS(Int)= 0.00158798 Iteration 3 RMS(Cart)= 0.00198178 RMS(Int)= 0.00095457 Iteration 4 RMS(Cart)= 0.00000746 RMS(Int)= 0.00095456 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00095456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51029 -0.00001 0.00000 0.00007 0.00007 2.51035 R2 2.50346 0.00022 0.00000 0.00032 0.00032 2.50378 R3 2.52242 -0.00016 0.00000 -0.00025 -0.00025 2.52218 R4 2.92468 -0.00052 0.00000 -0.00229 -0.00228 2.92240 R5 2.77842 -0.00227 0.00000 -0.00718 -0.00717 2.77125 R6 2.81582 -0.00196 0.00000 -0.00728 -0.00727 2.80855 R7 2.39220 0.00454 0.00000 0.00539 0.00539 2.39759 R8 2.88640 -0.00038 0.00000 -0.00119 -0.00118 2.88522 R9 2.68586 -0.00016 0.00000 -0.00035 -0.00035 2.68551 R10 2.05504 -0.00049 0.00000 -0.00128 -0.00128 2.05376 R11 2.06136 0.00001 0.00000 0.00004 0.00004 2.06140 R12 2.89287 0.00002 0.00000 0.00072 0.00072 2.89359 R13 2.88683 -0.00028 0.00000 -0.00021 -0.00021 2.88662 R14 2.88587 -0.00018 0.00000 -0.00107 -0.00107 2.88481 R15 2.75392 -0.00049 0.00000 -0.00135 -0.00135 2.75257 R16 2.91018 -0.00022 0.00000 -0.00055 -0.00055 2.90963 R17 2.67237 -0.00020 0.00000 -0.00043 -0.00043 2.67194 R18 2.06307 -0.00007 0.00000 -0.00018 -0.00018 2.06289 R19 2.91660 -0.00033 0.00000 0.00041 0.00041 2.91702 R20 2.66061 0.00035 0.00000 0.00044 0.00044 2.66104 R21 2.06702 -0.00022 0.00000 -0.00059 -0.00059 2.06643 R22 2.89699 -0.00027 0.00000 0.00009 0.00008 2.89707 R23 2.67397 -0.00032 0.00000 -0.00068 -0.00068 2.67329 R24 2.89270 -0.00016 0.00000 -0.00014 -0.00014 2.89256 R25 2.65323 0.00066 0.00000 0.00191 0.00191 2.65514 R26 2.06371 -0.00016 0.00000 -0.00042 -0.00042 2.06329 R27 2.86624 0.00007 0.00000 0.00020 0.00020 2.86643 R28 2.06303 -0.00010 0.00000 -0.00026 -0.00026 2.06276 R29 2.76856 -0.00001 0.00000 0.00014 0.00014 2.76870 R30 2.64471 -0.00027 0.00000 -0.00054 -0.00054 2.64417 R31 2.05660 -0.00002 0.00000 -0.00005 -0.00005 2.05655 R32 2.66090 0.00070 0.00000 0.00146 0.00146 2.66236 R33 2.06457 0.00008 0.00000 0.00021 0.00021 2.06478 R34 1.89988 -0.00005 0.00000 -0.00011 -0.00011 1.89977 R35 1.90331 -0.00022 0.00000 -0.00043 -0.00043 1.90288 R36 1.89406 0.00027 0.00000 0.00053 0.00053 1.89459 R37 1.89396 0.00011 0.00000 0.00022 0.00022 1.89418 R38 3.70367 -0.00206 0.00000 -0.03885 -0.03880 3.66488 R39 1.80836 -0.00003 0.00000 -0.00004 -0.00004 1.80832 R40 1.81849 0.00010 0.00000 0.00017 0.00017 1.81866 R41 1.80712 0.00002 0.00000 0.00003 0.00003 1.80715 R42 1.82970 -0.00068 0.00000 -0.00116 -0.00116 1.82853 R43 1.80803 0.00018 0.00000 0.00030 0.00030 1.80833 R44 2.02201 0.01612 0.00000 0.03980 0.03969 2.06170 R45 3.32592 0.00702 0.00000 0.02179 0.02179 3.34771 R46 3.32592 0.00716 0.00000 0.02223 0.02223 3.34815 R47 3.32592 0.00692 0.00000 0.02149 0.02149 3.34741 A1 2.10438 -0.00021 0.00000 -0.00065 -0.00065 2.10373 A2 2.08624 0.00039 0.00000 0.00137 0.00137 2.08762 A3 2.09239 -0.00018 0.00000 -0.00073 -0.00073 2.09166 A4 1.84012 0.00073 0.00000 0.00602 0.00601 1.84612 A5 1.87982 0.00061 0.00000 0.00431 0.00429 1.88411 A6 1.97825 -0.00078 0.00000 -0.00587 -0.00585 1.97240 A7 1.85628 0.00063 0.00000 0.00343 0.00340 1.85968 A8 1.97949 -0.00081 0.00000 -0.00718 -0.00718 1.97231 A9 1.92258 -0.00020 0.00000 0.00049 0.00048 1.92306 A10 1.92588 0.00025 0.00000 0.00112 0.00112 1.92700 A11 1.93194 0.00006 0.00000 0.00039 0.00039 1.93233 A12 1.89383 -0.00016 0.00000 -0.00074 -0.00074 1.89310 A13 1.94972 -0.00022 0.00000 -0.00141 -0.00141 1.94831 A14 1.85805 0.00005 0.00000 0.00093 0.00093 1.85898 A15 1.90201 0.00001 0.00000 -0.00029 -0.00029 1.90172 A16 1.87105 0.00004 0.00000 0.00225 0.00225 1.87330 A17 1.86573 -0.00006 0.00000 0.00026 0.00027 1.86600 A18 1.91902 0.00006 0.00000 0.00049 0.00048 1.91951 A19 1.96590 0.00004 0.00000 -0.00141 -0.00142 1.96448 A20 1.89736 0.00011 0.00000 0.00078 0.00078 1.89814 A21 1.94309 -0.00019 0.00000 -0.00217 -0.00217 1.94092 A22 1.87997 -0.00002 0.00000 0.00035 0.00034 1.88031 A23 1.88330 -0.00021 0.00000 -0.00150 -0.00149 1.88181 A24 1.90123 0.00013 0.00000 0.00036 0.00037 1.90160 A25 1.98160 0.00007 0.00000 -0.00039 -0.00039 1.98122 A26 1.89627 -0.00009 0.00000 -0.00066 -0.00066 1.89561 A27 1.91976 0.00012 0.00000 0.00183 0.00183 1.92159 A28 1.90752 0.00010 0.00000 -0.00092 -0.00092 1.90660 A29 1.96810 -0.00024 0.00000 -0.00264 -0.00264 1.96546 A30 1.88679 0.00006 0.00000 0.00106 0.00106 1.88785 A31 1.90480 0.00001 0.00000 0.00230 0.00229 1.90709 A32 1.92536 0.00002 0.00000 0.00127 0.00127 1.92663 A33 1.87099 0.00005 0.00000 -0.00101 -0.00101 1.86998 A34 1.94994 0.00027 0.00000 0.00273 0.00274 1.95268 A35 1.93091 -0.00017 0.00000 -0.00079 -0.00080 1.93011 A36 1.89565 -0.00002 0.00000 0.00059 0.00059 1.89624 A37 1.83786 -0.00023 0.00000 -0.00013 -0.00014 1.83772 A38 1.94284 -0.00008 0.00000 -0.00235 -0.00235 1.94049 A39 1.90616 0.00022 0.00000 -0.00015 -0.00014 1.90602 A40 1.91474 0.00028 0.00000 -0.00188 -0.00188 1.91286 A41 1.90242 -0.00023 0.00000 0.00085 0.00084 1.90326 A42 1.91466 -0.00005 0.00000 0.00066 0.00066 1.91532 A43 1.94316 -0.00010 0.00000 0.00073 0.00073 1.94389 A44 1.90717 -0.00009 0.00000 0.00059 0.00059 1.90776 A45 1.88134 0.00019 0.00000 -0.00093 -0.00092 1.88041 A46 1.88699 -0.00013 0.00000 -0.00022 -0.00022 1.88677 A47 1.95667 -0.00005 0.00000 0.00007 0.00007 1.95674 A48 1.89652 0.00009 0.00000 -0.00030 -0.00030 1.89622 A49 1.96553 0.00019 0.00000 0.00088 0.00089 1.96642 A50 1.89810 -0.00008 0.00000 -0.00065 -0.00065 1.89745 A51 1.85824 -0.00002 0.00000 0.00016 0.00016 1.85840 A52 1.89767 0.00002 0.00000 0.00026 0.00026 1.89793 A53 1.91380 -0.00011 0.00000 -0.00056 -0.00056 1.91325 A54 1.93328 0.00006 0.00000 0.00032 0.00032 1.93361 A55 1.88287 0.00009 0.00000 0.00026 0.00026 1.88313 A56 1.89621 -0.00005 0.00000 0.00008 0.00008 1.89629 A57 1.93876 -0.00001 0.00000 -0.00035 -0.00035 1.93841 A58 1.93319 -0.00062 0.00000 -0.00483 -0.00482 1.92837 A59 1.90565 0.00082 0.00000 0.00549 0.00548 1.91113 A60 1.85771 0.00003 0.00000 0.00066 0.00065 1.85837 A61 1.95578 -0.00017 0.00000 -0.00172 -0.00171 1.95406 A62 1.89026 0.00008 0.00000 0.00025 0.00025 1.89051 A63 1.91867 -0.00014 0.00000 0.00022 0.00021 1.91888 A64 2.18884 -0.00000 0.00000 0.00042 0.00042 2.18926 A65 2.06200 0.00008 0.00000 0.00030 0.00030 2.06230 A66 2.02756 -0.00008 0.00000 -0.00067 -0.00067 2.02689 A67 2.12911 0.00016 0.00000 0.00039 0.00039 2.12950 A68 2.08517 -0.00005 0.00000 0.00016 0.00016 2.08533 A69 2.03926 -0.00011 0.00000 -0.00033 -0.00033 2.03893 A70 2.11008 0.00004 0.00000 0.00026 0.00026 2.11034 A71 2.11514 0.00001 0.00000 0.00005 0.00005 2.11519 A72 2.05733 -0.00005 0.00000 -0.00029 -0.00029 2.05704 A73 1.99578 -0.00024 0.00000 -0.00278 -0.00278 1.99301 A74 2.01979 -0.00036 0.00000 -0.00378 -0.00377 2.01602 A75 2.09440 0.00026 0.00000 0.00150 0.00147 2.09586 A76 1.90096 0.00013 0.00000 0.00073 0.00073 1.90169 A77 1.85051 -0.00017 0.00000 -0.00095 -0.00095 1.84956 A78 1.90931 0.00005 0.00000 0.00029 0.00029 1.90960 A79 1.79158 0.00197 0.00000 0.01117 0.01117 1.80275 A80 1.90152 -0.00005 0.00000 -0.00028 -0.00028 1.90124 A81 1.91063 -0.00551 0.00000 -0.02459 -0.02501 1.88562 A82 1.91063 -0.00454 0.00000 -0.01932 -0.01683 1.89380 A83 1.91063 -0.00612 0.00000 -0.02809 -0.02944 1.88120 A84 1.91063 0.00482 0.00000 0.02180 0.02513 1.93576 A85 1.91063 0.00621 0.00000 0.02720 0.01938 1.93002 A86 1.91063 0.00514 0.00000 0.02299 0.02490 1.93553 A87 3.14159 0.00245 0.00000 0.27335 0.27532 3.41691 A88 3.14159 0.00072 0.00000 0.08060 0.08157 3.22316 D1 -0.04607 -0.00003 0.00000 -0.00003 -0.00003 -0.04611 D2 -3.07837 -0.00001 0.00000 -0.00066 -0.00066 -3.07903 D3 3.11535 -0.00004 0.00000 0.00025 0.00025 3.11560 D4 0.08306 -0.00001 0.00000 -0.00037 -0.00038 0.08268 D5 0.18945 -0.00004 0.00000 0.00046 0.00046 0.18990 D6 3.06359 -0.00001 0.00000 0.00138 0.00138 3.06498 D7 -2.97205 -0.00003 0.00000 0.00020 0.00020 -2.97185 D8 -0.09791 0.00001 0.00000 0.00113 0.00112 -0.09678 D9 -3.12305 0.00004 0.00000 0.00106 0.00106 -3.12199 D10 0.05754 0.00002 0.00000 0.00054 0.00054 0.05808 D11 0.03824 0.00003 0.00000 0.00134 0.00134 0.03958 D12 -3.06435 0.00002 0.00000 0.00082 0.00082 -3.06354 D13 -1.06673 -0.00056 0.00000 -0.00109 -0.00111 -1.06784 D14 3.05468 -0.00049 0.00000 0.00054 0.00054 3.05522 D15 0.98437 -0.00077 0.00000 -0.00297 -0.00298 0.98139 D16 0.90992 0.00076 0.00000 0.00750 0.00751 0.91742 D17 -1.25186 0.00083 0.00000 0.00913 0.00916 -1.24270 D18 2.96102 0.00055 0.00000 0.00562 0.00564 2.96666 D19 3.04137 0.00044 0.00000 0.00737 0.00736 3.04873 D20 0.87960 0.00051 0.00000 0.00901 0.00900 0.88861 D21 -1.19071 0.00023 0.00000 0.00550 0.00549 -1.18522 D22 1.02821 0.00064 0.00000 0.00362 0.00364 1.03185 D23 -0.96485 -0.00064 0.00000 -0.00542 -0.00543 -0.97028 D24 -3.08068 -0.00034 0.00000 -0.00402 -0.00399 -3.08467 D25 -1.01290 -0.00058 0.00000 -0.00306 -0.00307 -1.01597 D26 0.95287 0.00082 0.00000 0.00736 0.00738 0.96025 D27 3.10475 0.00011 0.00000 0.00106 0.00106 3.10580 D28 2.74268 -0.00045 0.00000 -0.00959 -0.00959 2.73309 D29 0.64512 -0.00022 0.00000 -0.00774 -0.00781 0.63732 D30 -1.43304 -0.00035 0.00000 -0.00771 -0.00773 -1.44077 D31 1.28454 -0.00005 0.00000 -0.01318 -0.01318 1.27136 D32 -2.95709 -0.00027 0.00000 -0.01215 -0.01215 -2.96925 D33 -0.86514 -0.00012 0.00000 -0.01243 -0.01244 -0.87757 D34 -0.88281 0.00001 0.00000 -0.01245 -0.01244 -0.89525 D35 1.15874 -0.00022 0.00000 -0.01141 -0.01141 1.14733 D36 -3.03248 -0.00006 0.00000 -0.01170 -0.01170 -3.04418 D37 -2.96915 0.00005 0.00000 -0.01187 -0.01186 -2.98101 D38 -0.92760 -0.00017 0.00000 -0.01083 -0.01083 -0.93843 D39 1.16436 -0.00001 0.00000 -0.01112 -0.01112 1.15324 D40 -1.53578 -0.00021 0.00000 -0.00864 -0.00864 -1.54442 D41 0.62129 -0.00010 0.00000 -0.00833 -0.00833 0.61296 D42 2.69571 -0.00018 0.00000 -0.00889 -0.00889 2.68682 D43 1.10691 -0.00008 0.00000 -0.00335 -0.00335 1.10356 D44 -3.03056 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0.00000 0.00005 0.00005 -3.04659 D63 -0.92729 0.00007 0.00000 -0.00060 -0.00060 -0.92789 D64 -0.94682 -0.00023 0.00000 -0.00446 -0.00445 -0.95127 D65 1.18594 0.00026 0.00000 -0.00206 -0.00206 1.18388 D66 -2.97789 0.00003 0.00000 -0.00271 -0.00271 -2.98060 D67 -3.08328 -0.00026 0.00000 -0.00284 -0.00284 -3.08612 D68 -0.95052 0.00023 0.00000 -0.00045 -0.00044 -0.95097 D69 1.16883 -0.00000 0.00000 -0.00109 -0.00109 1.16774 D70 -2.66961 -0.00013 0.00000 -0.00343 -0.00343 -2.67304 D71 0.73278 -0.00017 0.00000 -0.00440 -0.00440 0.72838 D72 -0.62626 0.00002 0.00000 0.00000 0.00000 -0.62626 D73 2.77613 -0.00002 0.00000 -0.00097 -0.00097 2.77517 D74 1.54924 0.00001 0.00000 -0.00272 -0.00272 1.54652 D75 -1.33155 -0.00002 0.00000 -0.00369 -0.00369 -1.33524 D76 -1.13035 -0.00007 0.00000 0.00190 0.00191 -1.12845 D77 0.99147 -0.00015 0.00000 0.00242 0.00241 0.99388 D78 3.05676 -0.00019 0.00000 0.00028 0.00027 3.05704 D79 3.06861 0.00016 0.00000 0.00378 0.00378 3.07239 D80 -1.09276 0.00008 0.00000 0.00429 0.00429 -1.08847 D81 0.97253 0.00004 0.00000 0.00215 0.00215 0.97468 D82 0.92664 0.00002 0.00000 0.00217 0.00217 0.92881 D83 3.04847 -0.00006 0.00000 0.00268 0.00268 3.05114 D84 -1.16943 -0.00010 0.00000 0.00054 0.00054 -1.16889 D85 2.97436 0.00008 0.00000 0.00091 0.00092 2.97528 D86 -1.22650 -0.00004 0.00000 0.00009 0.00009 -1.22641 D87 0.90247 -0.00002 0.00000 0.00032 0.00032 0.90279 D88 -3.08713 -0.00016 0.00000 0.00367 0.00366 -3.08347 D89 1.09905 0.00003 0.00000 0.00321 0.00321 1.10226 D90 -0.96447 -0.00005 0.00000 0.00469 0.00468 -0.95979 D91 1.03641 0.00007 0.00000 0.00604 0.00604 1.04245 D92 -1.06060 0.00026 0.00000 0.00559 0.00559 -1.05501 D93 -3.12412 0.00018 0.00000 0.00706 0.00707 -3.11706 D94 -1.01489 -0.00001 0.00000 0.00516 0.00516 -1.00974 D95 -3.11190 0.00018 0.00000 0.00470 0.00470 -3.10720 D96 1.10776 0.00009 0.00000 0.00618 0.00618 1.11394 D97 -1.03643 -0.00002 0.00000 -0.00090 -0.00091 -1.03734 D98 1.08693 -0.00005 0.00000 -0.00221 -0.00222 1.08471 D99 -3.11095 0.00001 0.00000 -0.00001 -0.00002 -3.11096 D100 3.07539 -0.00017 0.00000 -0.00710 -0.00710 3.06828 D101 -1.07598 -0.00026 0.00000 -0.00684 -0.00684 -1.08282 D102 0.98024 -0.00020 0.00000 -0.00707 -0.00708 0.97316 D103 -1.09828 -0.00008 0.00000 -0.00434 -0.00434 -1.10261 D104 1.03355 -0.00017 0.00000 -0.00408 -0.00408 1.02947 D105 3.08976 -0.00011 0.00000 -0.00431 -0.00431 3.08545 D106 0.98975 -0.00019 0.00000 -0.00726 -0.00726 0.98249 D107 3.12157 -0.00027 0.00000 -0.00699 -0.00699 3.11457 D108 -1.10540 -0.00021 0.00000 -0.00723 -0.00723 -1.11263 D109 0.65443 0.00007 0.00000 -0.00131 -0.00130 0.65313 D110 -1.49951 -0.00020 0.00000 -0.00360 -0.00361 -1.50312 D111 2.76174 -0.00001 0.00000 -0.00200 -0.00200 2.75974 D112 1.12977 0.00002 0.00000 0.00093 0.00093 1.13069 D113 -2.98183 0.00000 0.00000 0.00146 0.00146 -2.98037 D114 -0.92652 0.00004 0.00000 0.00177 0.00177 -0.92475 D115 -0.97758 0.00019 0.00000 0.00064 0.00064 -0.97693 D116 1.19401 0.00017 0.00000 0.00117 0.00118 1.19518 D117 -3.03387 0.00020 0.00000 0.00148 0.00148 -3.03238 D118 -3.05371 0.00007 0.00000 0.00095 0.00095 -3.05276 D119 -0.88212 0.00005 0.00000 0.00149 0.00149 -0.88064 D120 1.17319 0.00009 0.00000 0.00179 0.00179 1.17498 D121 -1.04563 -0.00020 0.00000 -0.00143 -0.00144 -1.04706 D122 1.06894 -0.00007 0.00000 -0.00275 -0.00275 1.06619 D123 -3.12274 -0.00012 0.00000 -0.00217 -0.00217 -3.12492 D124 -0.79613 0.00002 0.00000 0.00184 0.00184 -0.79429 D125 -2.85094 -0.00004 0.00000 0.00169 0.00169 -2.84925 D126 1.28631 0.00001 0.00000 0.00230 0.00229 1.28861 D127 -2.92887 0.00008 0.00000 0.00142 0.00142 -2.92745 D128 1.29951 0.00002 0.00000 0.00127 0.00127 1.30078 D129 -0.84643 0.00007 0.00000 0.00187 0.00187 -0.84455 D130 1.27563 0.00008 0.00000 0.00161 0.00161 1.27724 D131 -0.77918 0.00003 0.00000 0.00146 0.00146 -0.77772 D132 -2.92511 0.00007 0.00000 0.00206 0.00206 -2.92305 D133 0.36633 0.00005 0.00000 -0.00096 -0.00095 0.36538 D134 -2.88264 0.00004 0.00000 -0.00029 -0.00029 -2.88292 D135 2.44067 -0.00001 0.00000 -0.00133 -0.00133 2.43934 D136 -0.80830 -0.00003 0.00000 -0.00066 -0.00066 -0.80896 D137 -1.73914 -0.00000 0.00000 -0.00155 -0.00155 -1.74068 D138 1.29508 -0.00002 0.00000 -0.00088 -0.00088 1.29420 D139 -2.33258 -0.00001 0.00000 -0.00057 -0.00057 -2.33315 D140 1.88658 -0.00002 0.00000 -0.00072 -0.00072 1.88586 D141 -0.18989 -0.00001 0.00000 -0.00077 -0.00077 -0.19067 D142 -0.50080 -0.00039 0.00000 -0.00906 -0.00906 -0.50986 D143 -2.64918 -0.00006 0.00000 -0.00563 -0.00563 -2.65481 D144 1.53107 0.00005 0.00000 -0.00497 -0.00497 1.52610 D145 2.61799 0.00055 0.00000 0.10446 0.09474 2.71273 D146 0.52360 0.00026 0.00000 0.04451 0.04560 0.56920 D147 -1.57080 0.00003 0.00000 -0.00697 0.00153 -1.56927 Item Value Threshold Converged? Maximum Force 0.016121 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.748485 0.001800 NO RMS Displacement 0.105883 0.001200 NO Predicted change in Energy=-1.758645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094701 -0.046219 0.636713 2 6 0 0.854269 1.176538 -1.364155 3 6 0 3.317254 -1.057772 -0.165217 4 6 0 -0.722540 0.474340 0.478434 5 6 0 0.355317 0.817346 1.510523 6 6 0 1.726004 0.661032 0.826793 7 6 0 1.938311 -0.819589 0.445421 8 6 0 0.836143 -1.137199 -0.571748 9 6 0 -0.534421 -0.992054 0.094174 10 6 0 -1.665205 -1.503372 -0.778018 11 6 0 -0.522641 1.419681 -0.703429 12 7 0 -2.939055 -1.063754 -0.202991 13 7 0 -2.044973 0.638435 1.066584 14 7 0 -4.317175 0.272494 1.067232 15 8 0 1.850347 1.460227 -0.325923 16 8 0 0.964920 -0.273190 -1.672221 17 8 0 1.026906 1.862324 -2.417541 18 8 0 0.104619 2.127714 1.978795 19 8 0 1.790138 -1.663645 1.570958 20 8 0 -1.656967 -2.902562 -0.785572 21 8 0 -1.539014 1.278474 -1.668795 22 8 0 4.322363 -0.984170 0.836726 23 1 0 3.505787 -0.356776 -0.974041 24 1 0 3.348724 -2.073442 -0.561908 25 1 0 0.294747 0.105893 2.336258 26 1 0 2.497032 0.987594 1.530096 27 1 0 0.954030 -2.159717 -0.936006 28 1 0 -0.547637 -1.595600 1.003611 29 1 0 -1.583830 -1.106308 -1.788005 30 1 0 -0.508037 2.444512 -0.324797 31 1 0 -3.763300 -1.523537 -0.549224 32 1 0 -2.185800 1.447335 1.649526 33 1 0 -4.459022 1.046951 1.687918 34 1 0 -5.117399 -0.272533 0.807797 35 1 0 0.673658 2.304471 2.727560 36 1 0 2.652109 -1.689035 1.998237 37 1 0 -1.752473 -3.216120 -1.683947 38 1 0 -1.101468 1.537654 -2.491999 39 1 0 4.611433 -0.075793 0.920399 40 1 0 2.821696 2.264479 -3.032481 41 6 0 3.690730 2.746994 -3.482200 42 17 0 3.362455 2.969307 -5.208797 43 17 0 5.102596 1.705292 -3.235933 44 17 0 3.913722 4.312581 -2.684095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592709 0.000000 3 C 6.540605 3.534952 0.000000 4 C 2.433759 2.524786 4.368248 0.000000 5 C 3.662229 2.939685 3.885517 1.531221 0.000000 6 C 4.876017 2.413694 2.543707 2.480237 1.539709 7 C 5.095675 2.904175 1.526793 2.958964 2.513934 8 C 4.254662 2.445734 2.515450 2.475769 2.896082 9 C 2.782802 2.959387 3.860959 1.527532 2.464063 10 C 2.483590 3.724678 5.039741 2.525597 3.834797 11 C 3.249667 1.546467 4.601330 1.526574 2.456665 12 N 1.328422 4.555932 6.256426 2.782627 4.162638 13 N 1.324942 3.821472 5.757424 1.456597 2.447546 14 N 1.334679 5.785566 7.846850 3.648127 4.724993 15 O 5.258284 1.466484 2.918555 2.870315 2.453761 16 O 4.675812 1.486223 2.901742 2.834015 3.419173 17 O 5.473449 1.268750 4.341154 3.657011 4.119793 18 O 4.094242 3.555563 5.006509 2.380949 1.413928 19 O 5.229774 4.190152 2.390287 3.475362 2.866649 20 O 3.499810 4.824947 5.341438 3.724827 4.812385 21 O 3.080640 2.414747 5.594831 2.433897 3.729503 22 O 7.478811 4.641143 1.421109 5.263713 4.408731 23 H 6.801281 3.087683 1.086801 4.547438 4.180560 24 H 6.860324 4.174718 1.090843 4.914132 4.648882 25 H 3.794727 3.892608 4.092315 2.149915 1.091637 26 H 5.756247 3.333325 2.780354 3.425648 2.148560 27 H 4.830377 3.365094 2.719049 3.427796 3.899597 28 H 3.003787 3.905945 4.073426 2.142675 2.625756 29 H 3.047258 3.366803 5.162986 2.894308 4.282642 30 H 3.717401 2.131643 5.188864 2.138403 2.600279 31 H 2.008965 5.410773 7.106240 3.780717 5.165782 32 H 2.020544 4.289246 6.312880 2.111707 2.621733 33 H 2.039957 6.128867 8.266465 3.968883 4.823075 34 H 2.042497 6.517515 8.526824 4.470021 5.624258 35 H 4.908963 4.248174 5.163471 3.218278 1.947835 36 H 6.130124 4.769634 2.349775 4.286986 3.434393 37 H 4.151543 5.117892 5.715518 4.399563 5.560240 38 H 4.033668 2.286339 5.628078 3.177688 4.319868 39 H 7.711412 4.572067 1.953905 5.380451 4.388675 40 H 7.335262 2.799588 4.416348 5.300257 5.368063 41 C 8.414842 3.872720 5.061432 6.350475 6.306806 42 Cl 9.217280 4.928112 6.454231 7.433481 7.669620 43 Cl 9.233681 4.672410 4.500140 7.017405 6.771554 44 Cl 8.896342 4.575725 5.961644 6.799162 6.517187 6 7 8 9 10 6 C 0.000000 7 C 1.543618 0.000000 8 C 2.445691 1.533063 0.000000 9 C 2.894641 2.503502 1.530675 0.000000 10 C 4.331324 3.866483 2.536410 1.516852 0.000000 11 C 2.823744 3.520010 2.898494 2.540231 3.139308 12 N 5.079185 4.926333 3.793876 2.423987 1.465133 13 N 3.778661 4.286983 3.760031 2.426075 2.852038 14 N 6.060428 6.380470 5.588397 4.105503 3.686678 15 O 1.408164 2.408375 2.799224 3.446342 4.620218 16 O 2.774363 2.393836 1.405039 2.425890 3.038175 17 O 3.529524 4.027389 3.527106 4.110221 4.611226 18 O 2.471266 3.794767 4.207143 3.700421 4.890510 19 O 2.441725 1.414644 2.403839 2.834696 4.181241 20 O 5.171404 4.333606 3.062323 2.384136 1.399234 21 O 4.155663 4.578599 3.560949 3.045088 2.923710 22 O 3.073739 2.421552 3.763104 4.913227 6.223178 23 H 2.728840 2.164729 2.810320 4.227049 5.300214 24 H 3.469734 2.139187 2.681363 4.083951 5.050858 25 H 2.152943 2.670783 3.208564 2.630579 4.016200 26 H 1.093508 2.180504 3.419217 3.894943 5.371826 27 H 3.414678 2.161733 1.091844 2.154111 2.704837 28 H 3.208286 2.663401 2.146331 1.091567 2.105153 29 H 4.573365 4.180416 2.708598 2.157988 1.088281 30 H 3.081866 4.151169 3.833596 3.462111 4.138869 31 H 6.066154 5.830371 4.615695 3.334981 2.110629 32 H 4.073987 4.857685 4.554779 3.331184 3.856250 33 H 6.256598 6.778911 6.157546 4.701069 4.515574 34 H 6.906813 7.086157 6.172151 4.693682 3.993422 35 H 2.724195 4.070289 4.770422 4.388764 5.679703 36 H 2.784379 1.917467 3.194852 3.776931 5.136269 37 H 5.782381 4.888707 3.501405 3.097069 1.939543 38 H 4.447184 4.839968 3.820542 3.661865 3.536011 39 H 2.979492 2.815035 4.195939 5.291692 6.657237 40 H 4.320367 4.731559 4.644248 5.625344 6.277865 41 C 5.174823 5.587280 5.630839 6.680032 7.352840 42 Cl 6.665917 6.953711 6.689384 7.681114 8.056924 43 Cl 5.384941 5.471754 5.777565 7.081048 7.882893 44 Cl 5.517811 6.327344 6.605573 7.459483 8.281477 11 12 13 14 15 11 C 0.000000 12 N 3.500992 0.000000 13 N 2.461866 2.304051 0.000000 14 N 4.341632 2.301791 2.301482 0.000000 15 O 2.403170 5.415160 4.217574 6.433499 0.000000 16 O 2.453000 4.245545 4.170320 5.975191 2.366692 17 O 2.352702 5.403240 4.803485 6.574983 2.283550 18 O 2.844133 4.920326 2.769625 4.881091 2.967293 19 O 4.475342 5.086456 4.501338 6.426636 3.655182 20 O 4.469365 2.316110 4.014934 4.537684 5.616622 21 O 1.408860 3.097536 2.854460 4.026912 3.650219 22 O 5.623579 7.335908 6.574850 8.733497 3.665746 23 H 4.411039 6.529191 5.997127 8.109348 2.542054 24 H 5.216263 6.378436 6.252857 8.180680 3.845469 25 H 3.410844 4.274732 2.714767 4.786231 3.367687 26 H 3.780708 6.063222 4.578926 6.867243 2.021482 27 H 3.879012 4.110299 4.564432 6.141191 3.778832 28 H 3.465044 2.730866 2.690148 4.207522 4.105614 29 H 2.946701 2.085837 3.377197 4.186246 4.529719 30 H 1.092636 4.269966 2.749550 4.600537 2.555542 31 H 4.380432 1.005315 3.199626 2.478999 6.361268 32 H 2.881538 3.210106 1.006962 2.502415 4.493667 33 H 4.620883 3.215729 2.525980 1.002574 6.635848 34 H 5.124372 2.528419 3.215064 1.002357 7.268924 35 H 3.739742 5.743236 3.595201 5.638620 3.379512 36 H 5.200207 6.041315 5.324253 7.299677 3.995296 37 H 4.895361 2.869475 4.744320 5.130021 6.057455 38 H 1.883598 3.922195 3.789764 4.960800 3.662116 39 H 5.588558 7.697269 6.696210 8.936606 3.396509 40 H 4.162061 7.229758 6.567406 8.469896 2.985933 41 C 5.218795 8.320400 7.618119 9.536615 3.873611 42 Cl 6.147654 9.001817 8.605443 10.278038 5.329751 43 Cl 6.175633 9.029646 8.410563 10.454771 4.370966 44 Cl 5.654487 9.056567 7.941850 9.906685 4.237265 16 17 18 19 20 16 O 0.000000 17 O 2.262689 0.000000 18 O 4.453580 4.499868 0.000000 19 O 3.623887 5.378020 4.169137 0.000000 20 O 3.817595 5.707068 6.004047 4.355535 0.000000 21 O 2.945736 2.735954 4.089945 5.498665 4.274934 22 O 4.251204 5.436250 5.364467 2.722673 6.485713 23 H 2.636370 3.626699 5.143917 3.335923 5.759390 24 H 3.186882 4.931983 5.884649 2.673245 5.078819 25 H 4.081757 5.120518 2.061962 2.439906 4.754557 26 H 3.767197 4.302354 2.687907 2.744164 6.144211 27 H 2.025121 4.286848 5.253534 2.688872 2.718778 28 H 3.346143 5.112798 3.903779 2.406596 2.477890 29 H 2.683956 4.003127 5.243905 4.793425 2.058337 30 H 3.372100 2.659806 2.404630 5.074687 5.488493 31 H 5.018023 6.156357 5.889254 5.946048 2.528678 32 H 4.890936 5.199493 2.411919 5.049005 5.013080 33 H 6.515555 6.900364 4.698880 6.812710 5.437676 34 H 6.568493 7.260365 5.865313 7.087431 4.629305 35 H 5.107567 5.176131 0.956921 4.281378 6.699784 36 H 4.280594 5.895127 4.588862 0.962395 5.271657 37 H 4.005646 5.835555 6.739513 5.055164 0.956304 38 H 2.867256 2.154282 4.668064 5.925987 4.789154 39 H 4.478583 5.267540 5.127087 3.302152 7.084758 40 H 3.426031 1.939369 5.702114 6.138886 7.197592 41 C 4.452816 3.002016 6.562482 6.971398 8.233295 42 Cl 5.363705 3.804118 7.936199 8.360712 8.901593 43 Cl 4.845611 4.160009 7.235441 6.740053 8.539805 44 Cl 5.545143 3.795855 6.405111 7.637431 9.311028 21 22 23 24 25 21 O 0.000000 22 O 6.764092 0.000000 23 H 5.348527 2.083098 0.000000 24 H 6.029139 2.022539 1.772418 0.000000 25 H 4.558297 4.433794 4.634968 4.740848 0.000000 26 H 5.158214 2.774968 3.015895 3.804181 2.505465 27 H 4.309687 3.983737 3.124661 2.425273 4.034272 28 H 4.047825 4.911069 4.677183 4.226205 2.319620 29 H 2.388180 6.464306 5.208506 5.173852 4.691271 30 H 2.056426 6.036370 4.937562 5.944975 3.632466 31 H 3.748620 8.221297 7.374377 7.133263 5.239160 32 H 3.384982 6.994930 6.521663 6.922229 2.902444 33 H 4.455062 9.053326 8.514380 8.703991 4.889198 34 H 4.619954 9.466593 8.805759 8.763252 5.636552 35 H 5.027576 5.263408 5.367033 6.094480 2.265047 36 H 6.310209 2.153066 3.367212 2.680929 2.982144 37 H 4.499686 6.945433 6.027364 5.346671 5.602582 38 H 0.967619 6.845287 5.207674 6.047270 5.226033 39 H 6.809256 0.956928 2.211405 2.789672 4.546586 40 H 4.674145 5.270340 3.402372 5.019865 6.314137 41 C 5.726710 5.742270 3.994803 5.646386 7.236198 42 Cl 6.278131 7.286958 5.386699 6.857338 8.633529 43 Cl 6.837329 4.942522 3.452257 4.950284 7.531454 44 Cl 6.322101 6.373283 4.989347 6.753087 7.483124 26 27 28 29 30 26 H 0.000000 27 H 4.285799 0.000000 28 H 4.027417 2.517011 0.000000 29 H 5.661065 2.876858 3.017652 0.000000 30 H 3.820167 4.869306 4.253086 3.988312 0.000000 31 H 7.058407 4.775723 3.571692 2.541407 5.137364 32 H 4.706861 5.436390 3.515713 4.324359 2.776185 33 H 6.958097 6.816805 4.769726 4.998530 4.649137 34 H 7.751722 6.592766 4.761468 4.463124 5.469124 35 H 2.548093 5.781807 4.435552 6.092618 3.276110 36 H 2.721681 3.422687 3.352071 5.711250 5.698177 37 H 6.786721 3.000094 3.361649 2.119098 5.953038 38 H 5.424852 4.507410 4.726871 2.778276 2.423080 39 H 2.444016 4.600606 5.378917 6.839496 5.840499 40 H 4.748994 5.239932 6.522473 5.685031 4.295473 41 C 5.444585 6.168341 7.546150 6.748275 5.262161 42 Cl 7.077345 7.096769 8.644143 7.264860 6.253765 43 Cl 5.478967 6.118705 7.797099 7.396613 6.363990 44 Cl 5.551752 7.328453 8.271003 7.771126 5.348637 31 32 33 34 35 31 H 0.000000 32 H 4.018593 0.000000 33 H 3.477966 2.308532 0.000000 34 H 2.289127 3.501532 1.717298 0.000000 35 H 6.713982 3.173852 5.385779 6.622898 0.000000 36 H 6.904666 5.776139 7.625621 7.986794 4.516002 37 H 2.862841 5.748707 6.071957 5.118224 7.471575 38 H 4.497846 4.282075 5.383834 5.503920 5.566226 39 H 8.625075 7.003851 9.171848 9.731473 4.943436 40 H 7.992359 6.903907 8.762043 9.176785 6.147661 41 C 9.077574 7.909319 9.799935 10.252061 6.918068 42 Cl 9.626715 8.951878 10.603567 10.891136 8.405795 43 Cl 9.810599 8.778096 10.775076 11.167445 7.452365 44 Cl 9.876973 8.012120 9.994082 10.713436 6.619405 36 37 38 39 40 36 H 0.000000 37 H 5.940607 0.000000 38 H 6.683044 4.865709 0.000000 39 H 2.757397 7.559337 6.847256 0.000000 40 H 6.400559 7.264883 4.026364 4.930040 0.000000 41 C 7.126869 8.271693 5.040651 5.310244 1.091003 42 Cl 8.610811 8.766217 5.418231 6.956984 2.350650 43 Cl 6.702453 8.580264 6.250756 4.548473 2.357241 44 Cl 7.715911 9.475621 5.734914 5.721626 2.347044 41 42 43 44 41 C 0.000000 42 Cl 1.771532 0.000000 43 Cl 1.771766 2.918564 0.000000 44 Cl 1.771372 2.912456 2.918202 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.265848 -1.419263 0.272777 2 6 0 -0.244417 -0.592935 0.012651 3 6 0 -0.592051 2.861539 -0.651913 4 6 0 2.167957 -0.253188 0.675649 5 6 0 1.723903 0.802498 1.692004 6 6 0 0.403935 1.413612 1.187099 7 6 0 0.663712 2.161485 -0.138027 8 6 0 1.123222 1.084027 -1.127076 9 6 0 2.438790 0.469695 -0.642473 10 6 0 3.072805 -0.443290 -1.674617 11 6 0 1.032848 -1.267887 0.564551 12 7 0 4.147533 -1.204676 -1.032849 13 7 0 3.400129 -0.887920 1.123468 14 7 0 5.279106 -2.157542 0.730622 15 8 0 -0.598695 0.445610 0.985525 16 8 0 0.116596 0.110986 -1.245532 17 8 0 -1.187089 -1.414893 -0.200611 18 8 0 1.607261 0.169167 2.950765 19 8 0 1.689390 3.124290 0.011002 20 8 0 3.641357 0.325654 -2.696052 21 8 0 1.380147 -2.359174 -0.256035 22 8 0 -0.884503 4.001981 0.143961 23 1 0 -1.430550 2.170952 -0.685777 24 1 0 -0.394748 3.229178 -1.659808 25 1 0 2.477923 1.590597 1.737022 26 1 0 0.035180 2.105718 1.949180 27 1 0 1.273914 1.528523 -2.112895 28 1 0 3.154132 1.273544 -0.459078 29 1 0 2.340649 -1.142956 -2.073080 30 1 0 0.787683 -1.620288 1.569320 31 1 0 4.790759 -1.669175 -1.650229 32 1 0 3.464794 -1.114340 2.102512 33 1 0 5.377701 -2.345751 1.710424 34 1 0 5.982816 -2.513791 0.112077 35 1 0 1.476785 0.836776 3.623796 36 1 0 1.258728 3.922268 0.333437 37 1 0 3.393456 -0.039580 -3.544384 38 1 0 0.527846 -2.653809 -0.606831 39 1 0 -1.437963 3.735024 0.877532 40 1 0 -3.025931 -0.799248 -0.228828 41 6 0 -4.111453 -0.739462 -0.137418 42 17 0 -4.819017 -1.987654 -1.176502 43 17 0 -4.630578 0.876209 -0.646603 44 17 0 -4.528456 -1.031651 1.559194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736065 0.1011465 0.0916903 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3325.8753766741 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3325.8320508851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68145 LenP2D= 139439. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.81D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999945 -0.007731 0.000354 0.007113 Ang= -1.20 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 28219467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3049 2977. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3063 2974. Error on total polarization charges = 0.01155 SCF Done: E(RwB97XD) = -2614.93873936 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68145 LenP2D= 139439. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266071 -0.000087844 0.000060584 2 6 0.000211044 -0.003193856 0.004463596 3 6 0.000401023 0.000111610 0.000299985 4 6 -0.000369771 -0.000122553 0.000144566 5 6 -0.000088068 0.000188739 0.000082158 6 6 -0.000024698 -0.000310825 0.000682125 7 6 0.000166175 0.000193899 -0.000271917 8 6 -0.000371899 -0.000432950 0.000574341 9 6 0.000010242 0.000106020 -0.000068302 10 6 -0.000135421 -0.000165240 -0.000024911 11 6 0.000194132 0.000519812 -0.000883497 12 7 -0.000001523 0.000135456 0.000075661 13 7 0.000118738 0.000015652 0.000066565 14 7 0.000147139 -0.000135184 -0.000094599 15 8 -0.000836264 -0.000211287 -0.001659490 16 8 -0.000058069 0.002148396 -0.000150646 17 8 0.002332911 0.001625986 -0.004162409 18 8 0.000052213 -0.000198670 -0.000062140 19 8 0.000396596 0.000038085 -0.000123021 20 8 0.000050035 0.000045704 0.000017301 21 8 0.000754750 -0.000033191 -0.000029953 22 8 -0.000366585 0.000038418 -0.000067693 23 1 0.000189956 0.000352409 -0.000652878 24 1 0.000001122 0.000042532 0.000000668 25 1 -0.000064750 0.000041184 -0.000020318 26 1 -0.000011203 -0.000054751 -0.000128528 27 1 -0.000004108 0.000108630 -0.000135514 28 1 0.000041291 -0.000007549 -0.000052475 29 1 -0.000043389 -0.000034876 -0.000006122 30 1 0.000052307 -0.000038123 -0.000256316 31 1 -0.000025472 -0.000048105 -0.000001528 32 1 0.000087425 0.000024491 0.000056618 33 1 -0.000025155 -0.000045157 -0.000025374 34 1 0.000028070 0.000045357 0.000019533 35 1 -0.000002827 0.000041944 0.000043008 36 1 -0.000066857 -0.000022913 0.000142616 37 1 -0.000025615 -0.000006148 0.000022747 38 1 -0.000266486 0.000038427 0.000710011 39 1 0.000058023 -0.000143770 0.000048164 40 1 -0.004139218 -0.000145842 0.001040925 41 6 -0.000052450 0.000108575 0.000192086 42 17 0.000805296 -0.000260086 0.000482384 43 17 0.000434880 0.000332116 -0.000135275 44 17 0.000712534 -0.000604521 -0.000212734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463596 RMS 0.000824234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005872895 RMS 0.000588284 Search for a local minimum. Step number 2 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.85D-04 DEPred=-1.76D-03 R= 3.33D-01 Trust test= 3.33D-01 RLast= 3.24D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00403 0.00468 0.00908 0.01024 Eigenvalues --- 0.01138 0.01237 0.01259 0.01410 0.01453 Eigenvalues --- 0.01495 0.01505 0.01521 0.01582 0.01698 Eigenvalues --- 0.01746 0.02140 0.02554 0.02559 0.02643 Eigenvalues --- 0.02997 0.03183 0.03452 0.03490 0.03886 Eigenvalues --- 0.04220 0.04289 0.04530 0.04782 0.04937 Eigenvalues --- 0.05009 0.05040 0.05092 0.05222 0.05468 Eigenvalues --- 0.05570 0.05634 0.05902 0.05947 0.05952 Eigenvalues --- 0.06053 0.06430 0.06609 0.06774 0.07138 Eigenvalues --- 0.07502 0.07756 0.07936 0.08490 0.08935 Eigenvalues --- 0.09791 0.10597 0.10946 0.11418 0.11849 Eigenvalues --- 0.11936 0.12217 0.12929 0.13814 0.14315 Eigenvalues --- 0.14408 0.15035 0.15172 0.15469 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16111 0.16720 0.18140 0.18846 Eigenvalues --- 0.20087 0.21521 0.22107 0.22142 0.23084 Eigenvalues --- 0.24687 0.25002 0.25727 0.26057 0.26444 Eigenvalues --- 0.27126 0.27832 0.28144 0.28708 0.29539 Eigenvalues --- 0.29576 0.29642 0.29681 0.31264 0.32936 Eigenvalues --- 0.34086 0.34370 0.34523 0.34572 0.34612 Eigenvalues --- 0.34615 0.34718 0.34904 0.35009 0.35229 Eigenvalues --- 0.36839 0.38707 0.42267 0.42877 0.43221 Eigenvalues --- 0.43353 0.44357 0.45699 0.46446 0.46756 Eigenvalues --- 0.47287 0.47297 0.53737 0.54981 0.55261 Eigenvalues --- 0.56136 0.56176 0.56279 0.58384 0.59107 Eigenvalues --- 0.77129 RFO step: Lambda=-1.84249138D-03 EMin= 2.31057201D-03 Quartic linear search produced a step of -0.38740. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.07730710 RMS(Int)= 0.01385979 Iteration 2 RMS(Cart)= 0.07322068 RMS(Int)= 0.00474223 Iteration 3 RMS(Cart)= 0.01033279 RMS(Int)= 0.00068823 Iteration 4 RMS(Cart)= 0.00015761 RMS(Int)= 0.00068601 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00068601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51035 -0.00007 -0.00003 -0.00005 -0.00007 2.51028 R2 2.50378 0.00025 -0.00012 0.00062 0.00049 2.50427 R3 2.52218 -0.00021 0.00010 -0.00050 -0.00040 2.52178 R4 2.92240 -0.00024 0.00088 -0.00377 -0.00288 2.91952 R5 2.77125 -0.00154 0.00278 -0.01051 -0.00772 2.76353 R6 2.80855 -0.00191 0.00282 -0.01156 -0.00874 2.79981 R7 2.39759 0.00290 -0.00209 0.00832 0.00624 2.40383 R8 2.88522 0.00035 0.00046 -0.00052 -0.00008 2.88514 R9 2.68551 -0.00024 0.00014 -0.00074 -0.00061 2.68490 R10 2.05376 0.00075 0.00050 -0.00004 0.00046 2.05421 R11 2.06140 -0.00004 -0.00001 -0.00004 -0.00005 2.06134 R12 2.89359 0.00009 -0.00028 0.00067 0.00039 2.89398 R13 2.88662 0.00010 0.00008 -0.00004 0.00004 2.88666 R14 2.88481 0.00067 0.00041 0.00124 0.00166 2.88647 R15 2.75257 0.00001 0.00052 -0.00138 -0.00085 2.75172 R16 2.90963 -0.00002 0.00021 -0.00015 0.00006 2.90968 R17 2.67194 -0.00016 0.00017 -0.00071 -0.00054 2.67139 R18 2.06289 -0.00004 0.00007 -0.00026 -0.00019 2.06270 R19 2.91702 -0.00037 -0.00016 -0.00036 -0.00055 2.91646 R20 2.66104 -0.00002 -0.00017 0.00011 -0.00006 2.66098 R21 2.06643 -0.00011 0.00023 -0.00085 -0.00062 2.06582 R22 2.89707 0.00015 -0.00003 0.00061 0.00059 2.89766 R23 2.67329 -0.00003 0.00026 -0.00079 -0.00053 2.67276 R24 2.89256 -0.00002 0.00006 -0.00003 0.00002 2.89258 R25 2.65514 0.00004 -0.00074 0.00186 0.00112 2.65626 R26 2.06329 -0.00006 0.00016 -0.00057 -0.00040 2.06288 R27 2.86643 0.00010 -0.00008 0.00045 0.00037 2.86680 R28 2.06276 -0.00004 0.00010 -0.00036 -0.00026 2.06250 R29 2.76870 -0.00002 -0.00005 0.00004 -0.00001 2.76869 R30 2.64417 -0.00004 0.00021 -0.00065 -0.00044 2.64373 R31 2.05655 -0.00001 0.00002 -0.00007 -0.00005 2.05650 R32 2.66236 -0.00082 -0.00057 0.00042 -0.00015 2.66221 R33 2.06478 -0.00012 -0.00008 0.00000 -0.00008 2.06470 R34 1.89977 0.00004 0.00004 -0.00006 -0.00002 1.89975 R35 1.90288 0.00004 0.00017 -0.00042 -0.00025 1.90263 R36 1.89459 -0.00005 -0.00020 0.00051 0.00030 1.89489 R37 1.89418 -0.00005 -0.00008 0.00017 0.00009 1.89427 R38 3.66488 -0.00263 0.01503 -0.07443 -0.05939 3.60549 R39 1.80832 0.00004 0.00002 -0.00000 0.00001 1.80833 R40 1.81866 0.00000 -0.00007 0.00020 0.00013 1.81879 R41 1.80715 -0.00001 -0.00001 0.00002 0.00000 1.80716 R42 1.82853 -0.00071 0.00045 -0.00213 -0.00168 1.82686 R43 1.80833 -0.00011 -0.00012 0.00020 0.00009 1.80842 R44 2.06170 0.00118 -0.01538 0.04548 0.03008 2.09178 R45 3.34771 -0.00065 -0.00844 0.02234 0.01389 3.36160 R46 3.34815 0.00013 -0.00861 0.02451 0.01590 3.36405 R47 3.34741 -0.00054 -0.00833 0.02226 0.01394 3.36134 A1 2.10373 0.00002 0.00025 -0.00061 -0.00036 2.10338 A2 2.08762 -0.00017 -0.00053 0.00104 0.00050 2.08812 A3 2.09166 0.00015 0.00028 -0.00044 -0.00016 2.09150 A4 1.84612 0.00014 -0.00233 0.00637 0.00403 1.85015 A5 1.88411 0.00026 -0.00166 0.00528 0.00360 1.88771 A6 1.97240 0.00137 0.00227 0.00132 0.00358 1.97598 A7 1.85968 0.00019 -0.00132 0.00587 0.00454 1.86422 A8 1.97231 -0.00103 0.00278 -0.01356 -0.01079 1.96152 A9 1.92306 -0.00090 -0.00019 -0.00395 -0.00413 1.91893 A10 1.92700 -0.00037 -0.00043 0.00018 -0.00025 1.92675 A11 1.93233 0.00025 -0.00015 0.00182 0.00167 1.93399 A12 1.89310 0.00002 0.00029 -0.00130 -0.00101 1.89208 A13 1.94831 0.00016 0.00055 -0.00039 0.00016 1.94847 A14 1.85898 0.00004 -0.00036 0.00028 -0.00008 1.85890 A15 1.90172 -0.00011 0.00011 -0.00072 -0.00061 1.90111 A16 1.87330 0.00018 -0.00087 -0.00073 -0.00160 1.87170 A17 1.86600 -0.00016 -0.00010 0.00086 0.00075 1.86675 A18 1.91951 -0.00012 -0.00019 -0.00023 -0.00042 1.91909 A19 1.96448 -0.00014 0.00055 0.00009 0.00065 1.96513 A20 1.89814 -0.00008 -0.00030 0.00075 0.00045 1.89859 A21 1.94092 0.00030 0.00084 -0.00077 0.00007 1.94099 A22 1.88031 -0.00017 -0.00013 0.00073 0.00060 1.88090 A23 1.88181 -0.00000 0.00058 -0.00154 -0.00096 1.88084 A24 1.90160 0.00009 -0.00014 -0.00003 -0.00017 1.90143 A25 1.98122 0.00008 0.00015 -0.00031 -0.00016 1.98106 A26 1.89561 0.00006 0.00026 -0.00055 -0.00029 1.89531 A27 1.92159 -0.00005 -0.00071 0.00168 0.00097 1.92256 A28 1.90660 0.00036 0.00035 0.00287 0.00322 1.90983 A29 1.96546 0.00012 0.00102 -0.00311 -0.00209 1.96337 A30 1.88785 0.00002 -0.00041 0.00184 0.00142 1.88928 A31 1.90709 -0.00056 -0.00089 -0.00198 -0.00287 1.90422 A32 1.92663 -0.00006 -0.00049 0.00135 0.00085 1.92748 A33 1.86998 0.00012 0.00039 -0.00094 -0.00054 1.86944 A34 1.95268 -0.00008 -0.00106 0.00080 -0.00028 1.95240 A35 1.93011 0.00019 0.00031 -0.00120 -0.00087 1.92924 A36 1.89624 -0.00002 -0.00023 0.00084 0.00061 1.89685 A37 1.83772 -0.00013 0.00006 -0.00058 -0.00053 1.83718 A38 1.94049 0.00004 0.00091 -0.00136 -0.00044 1.94005 A39 1.90602 0.00001 0.00006 0.00146 0.00151 1.90753 A40 1.91286 0.00031 0.00073 0.00128 0.00200 1.91486 A41 1.90326 -0.00052 -0.00033 -0.00199 -0.00231 1.90095 A42 1.91532 0.00002 -0.00026 0.00118 0.00092 1.91624 A43 1.94389 0.00015 -0.00028 -0.00013 -0.00042 1.94347 A44 1.90776 0.00000 -0.00023 0.00110 0.00087 1.90863 A45 1.88041 0.00003 0.00036 -0.00146 -0.00110 1.87931 A46 1.88677 -0.00025 0.00009 0.00012 0.00020 1.88697 A47 1.95674 0.00008 -0.00003 0.00072 0.00069 1.95743 A48 1.89622 0.00012 0.00012 -0.00041 -0.00029 1.89593 A49 1.96642 0.00017 -0.00034 0.00128 0.00094 1.96735 A50 1.89745 0.00004 0.00025 -0.00124 -0.00098 1.89646 A51 1.85840 -0.00015 -0.00006 -0.00060 -0.00066 1.85774 A52 1.89793 -0.00006 -0.00010 0.00008 -0.00002 1.89791 A53 1.91325 -0.00006 0.00022 -0.00090 -0.00068 1.91257 A54 1.93361 0.00009 -0.00012 0.00081 0.00069 1.93430 A55 1.88313 0.00005 -0.00010 0.00027 0.00018 1.88331 A56 1.89629 -0.00001 -0.00003 0.00003 -0.00000 1.89629 A57 1.93841 -0.00000 0.00013 -0.00030 -0.00016 1.93825 A58 1.92837 -0.00022 0.00187 -0.00693 -0.00506 1.92331 A59 1.91113 0.00011 -0.00212 0.00652 0.00439 1.91552 A60 1.85837 0.00003 -0.00025 0.00065 0.00040 1.85877 A61 1.95406 0.00002 0.00066 -0.00172 -0.00105 1.95301 A62 1.89051 0.00013 -0.00010 0.00141 0.00130 1.89181 A63 1.91888 -0.00007 -0.00008 0.00012 0.00004 1.91892 A64 2.18926 0.00003 -0.00016 0.00051 0.00035 2.18961 A65 2.06230 0.00000 -0.00012 0.00039 0.00027 2.06258 A66 2.02689 -0.00003 0.00026 -0.00080 -0.00054 2.02635 A67 2.12950 -0.00000 -0.00015 0.00087 0.00071 2.13021 A68 2.08533 0.00009 -0.00006 0.00060 0.00054 2.08586 A69 2.03893 -0.00006 0.00013 -0.00066 -0.00053 2.03840 A70 2.11034 0.00003 -0.00010 0.00041 0.00031 2.11065 A71 2.11519 -0.00000 -0.00002 0.00005 0.00003 2.11521 A72 2.05704 -0.00003 0.00011 -0.00044 -0.00033 2.05671 A73 1.99301 0.00026 0.00108 -0.00227 -0.00119 1.99182 A74 2.01602 0.00023 0.00146 -0.00387 -0.00241 2.01361 A75 2.09586 -0.00587 -0.00057 -0.02177 -0.02234 2.07352 A76 1.90169 0.00008 -0.00028 0.00110 0.00082 1.90251 A77 1.84956 0.00025 0.00037 -0.00003 0.00034 1.84990 A78 1.90960 0.00002 -0.00011 0.00040 0.00029 1.90989 A79 1.80275 -0.00025 -0.00433 0.01103 0.00670 1.80946 A80 1.90124 0.00020 0.00011 0.00049 0.00060 1.90185 A81 1.88562 0.00121 0.00969 -0.02323 -0.01226 1.87335 A82 1.89380 0.00056 0.00652 -0.01907 -0.01120 1.88260 A83 1.88120 0.00132 0.01140 -0.02764 -0.01855 1.86265 A84 1.93576 -0.00131 -0.00973 0.02152 0.01668 1.95244 A85 1.93002 -0.00029 -0.00751 0.02343 0.01381 1.94383 A86 1.93553 -0.00131 -0.00965 0.02135 0.00862 1.94415 A87 3.41691 -0.00400 -0.10666 -0.27484 -0.38086 3.03605 A88 3.22316 -0.00011 -0.03160 0.02522 -0.00425 3.21891 D1 -0.04611 -0.00001 0.00001 -0.00018 -0.00017 -0.04628 D2 -3.07903 -0.00001 0.00025 -0.00127 -0.00102 -3.08005 D3 3.11560 -0.00000 -0.00010 0.00064 0.00054 3.11614 D4 0.08268 -0.00001 0.00015 -0.00046 -0.00031 0.08237 D5 0.18990 -0.00006 -0.00018 -0.00066 -0.00083 0.18907 D6 3.06498 0.00000 -0.00054 0.00283 0.00229 3.06727 D7 -2.97185 -0.00007 -0.00008 -0.00146 -0.00154 -2.97339 D8 -0.09678 -0.00001 -0.00044 0.00202 0.00159 -0.09519 D9 -3.12199 -0.00001 -0.00041 0.00060 0.00019 -3.12181 D10 0.05808 -0.00001 -0.00021 0.00012 -0.00009 0.05799 D11 0.03958 -0.00000 -0.00052 0.00141 0.00089 0.04047 D12 -3.06354 -0.00000 -0.00032 0.00093 0.00061 -3.06292 D13 -1.06784 -0.00023 0.00043 -0.00331 -0.00289 -1.07073 D14 3.05522 -0.00019 -0.00021 -0.00093 -0.00114 3.05408 D15 0.98139 -0.00018 0.00115 -0.00492 -0.00377 0.97762 D16 0.91742 0.00018 -0.00291 0.00883 0.00592 0.92334 D17 -1.24270 0.00022 -0.00355 0.01121 0.00766 -1.23504 D18 2.96666 0.00023 -0.00218 0.00722 0.00503 2.97169 D19 3.04873 0.00010 -0.00285 0.00840 0.00557 3.05430 D20 0.88861 0.00015 -0.00349 0.01078 0.00731 0.89592 D21 -1.18522 0.00016 -0.00213 0.00679 0.00469 -1.18053 D22 1.03185 0.00017 -0.00141 0.00708 0.00567 1.03751 D23 -0.97028 -0.00028 0.00210 -0.00445 -0.00236 -0.97264 D24 -3.08467 0.00134 0.00155 0.00469 0.00620 -3.07848 D25 -1.01597 -0.00018 0.00119 -0.00785 -0.00667 -1.02264 D26 0.96025 0.00020 -0.00286 0.00472 0.00186 0.96212 D27 3.10580 -0.00147 -0.00041 -0.01045 -0.01086 3.09495 D28 2.73309 -0.00007 0.00372 -0.01021 -0.00645 2.72664 D29 0.63732 -0.00051 0.00302 -0.00955 -0.00641 0.63090 D30 -1.44077 0.00055 0.00300 -0.00537 -0.00234 -1.44312 D31 1.27136 0.00014 0.00511 0.00031 0.00542 1.27678 D32 -2.96925 0.00005 0.00471 -0.00068 0.00402 -2.96523 D33 -0.87757 0.00016 0.00482 0.00091 0.00573 -0.87184 D34 -0.89525 0.00003 0.00482 -0.00061 0.00421 -0.89103 D35 1.14733 -0.00007 0.00442 -0.00160 0.00282 1.15015 D36 -3.04418 0.00004 0.00453 -0.00001 0.00453 -3.03965 D37 -2.98101 -0.00000 0.00459 -0.00000 0.00459 -2.97642 D38 -0.93843 -0.00010 0.00420 -0.00100 0.00320 -0.93524 D39 1.15324 0.00002 0.00431 0.00060 0.00491 1.15815 D40 -1.54442 -0.00012 0.00335 -0.00881 -0.00546 -1.54988 D41 0.61296 0.00004 0.00323 -0.00661 -0.00338 0.60958 D42 2.68682 0.00003 0.00344 -0.00752 -0.00408 2.68274 D43 1.10356 -0.00004 0.00130 -0.00140 -0.00010 1.10346 D44 -3.03506 -0.00005 0.00174 -0.00225 -0.00050 -3.03556 D45 -0.94983 -0.00007 0.00114 -0.00114 0.00001 -0.94982 D46 -1.00814 0.00011 0.00118 -0.00158 -0.00041 -1.00854 D47 1.13643 0.00010 0.00162 -0.00243 -0.00081 1.13562 D48 -3.06153 0.00009 0.00102 -0.00132 -0.00030 -3.06183 D49 -3.11744 -0.00009 0.00033 -0.00104 -0.00071 -3.11815 D50 -0.97287 -0.00010 0.00078 -0.00190 -0.00112 -0.97399 D51 1.11236 -0.00012 0.00018 -0.00078 -0.00061 1.11175 D52 -1.10393 0.00002 -0.00077 -0.00067 -0.00144 -1.10537 D53 3.00136 -0.00007 -0.00038 -0.00287 -0.00325 2.99811 D54 0.95230 -0.00001 -0.00036 -0.00230 -0.00266 0.94964 D55 0.94446 -0.00014 -0.00114 -0.00002 -0.00116 0.94330 D56 -1.23343 -0.00023 -0.00074 -0.00222 -0.00297 -1.23640 D57 3.00070 -0.00017 -0.00073 -0.00165 -0.00238 2.99832 D58 3.10326 0.00010 0.00010 -0.00039 -0.00029 3.10297 D59 0.92537 0.00001 0.00049 -0.00260 -0.00210 0.92326 D60 -1.12369 0.00007 0.00051 -0.00202 -0.00151 -1.12520 D61 1.10145 0.00008 0.00091 -0.00237 -0.00146 1.09999 D62 -3.04659 0.00007 -0.00002 -0.00014 -0.00016 -3.04675 D63 -0.92789 0.00008 0.00023 -0.00013 0.00010 -0.92778 D64 -0.95127 0.00004 0.00173 -0.00208 -0.00035 -0.95161 D65 1.18388 0.00003 0.00080 0.00015 0.00095 1.18483 D66 -2.98060 0.00004 0.00105 0.00016 0.00122 -2.97938 D67 -3.08612 0.00001 0.00110 -0.00256 -0.00145 -3.08757 D68 -0.95097 0.00001 0.00017 -0.00033 -0.00016 -0.95112 D69 1.16774 0.00002 0.00042 -0.00032 0.00011 1.16784 D70 -2.67304 -0.00001 0.00133 0.00250 0.00384 -2.66921 D71 0.72838 -0.00009 0.00171 -0.00107 0.00064 0.72902 D72 -0.62626 0.00010 -0.00000 0.00193 0.00193 -0.62433 D73 2.77517 0.00002 0.00037 -0.00164 -0.00126 2.77390 D74 1.54652 0.00007 0.00105 0.00206 0.00312 1.54964 D75 -1.33524 -0.00001 0.00143 -0.00151 -0.00007 -1.33531 D76 -1.12845 0.00008 -0.00074 0.00232 0.00158 -1.12686 D77 0.99388 -0.00030 -0.00093 -0.00025 -0.00119 0.99269 D78 3.05704 -0.00007 -0.00011 -0.00208 -0.00218 3.05485 D79 3.07239 0.00015 -0.00146 0.00394 0.00248 3.07487 D80 -1.08847 -0.00023 -0.00166 0.00137 -0.00029 -1.08876 D81 0.97468 -0.00000 -0.00083 -0.00046 -0.00129 0.97340 D82 0.92881 0.00012 -0.00084 0.00239 0.00155 0.93037 D83 3.05114 -0.00026 -0.00104 -0.00018 -0.00122 3.04992 D84 -1.16889 -0.00003 -0.00021 -0.00201 -0.00221 -1.17111 D85 2.97528 0.00007 -0.00036 0.00012 -0.00024 2.97504 D86 -1.22641 -0.00010 -0.00003 -0.00021 -0.00025 -1.22665 D87 0.90279 -0.00000 -0.00012 0.00011 -0.00002 0.90277 D88 -3.08347 -0.00012 -0.00142 -0.00516 -0.00656 -3.09003 D89 1.10226 -0.00022 -0.00124 -0.00378 -0.00503 1.09723 D90 -0.95979 -0.00017 -0.00181 -0.00448 -0.00629 -0.96608 D91 1.04245 -0.00013 -0.00234 -0.00186 -0.00419 1.03827 D92 -1.05501 -0.00024 -0.00217 -0.00049 -0.00265 -1.05766 D93 -3.11706 -0.00019 -0.00274 -0.00118 -0.00391 -3.12097 D94 -1.00974 0.00010 -0.00200 -0.00032 -0.00230 -1.01204 D95 -3.10720 -0.00000 -0.00182 0.00105 -0.00077 -3.10797 D96 1.11394 0.00004 -0.00239 0.00036 -0.00203 1.11191 D97 -1.03734 0.00008 0.00035 -0.00079 -0.00043 -1.03777 D98 1.08471 0.00023 0.00086 -0.00061 0.00027 1.08498 D99 -3.11096 -0.00008 0.00001 -0.00063 -0.00061 -3.11158 D100 3.06828 0.00025 0.00275 0.00240 0.00516 3.07344 D101 -1.08282 0.00030 0.00265 0.00177 0.00443 -1.07839 D102 0.97316 0.00004 0.00274 -0.00048 0.00227 0.97542 D103 -1.10261 0.00017 0.00168 0.00235 0.00403 -1.09858 D104 1.02947 0.00023 0.00158 0.00173 0.00330 1.03277 D105 3.08545 -0.00003 0.00167 -0.00053 0.00114 3.08658 D106 0.98249 0.00015 0.00281 0.00118 0.00400 0.98649 D107 3.11457 0.00021 0.00271 0.00055 0.00326 3.11784 D108 -1.11263 -0.00005 0.00280 -0.00170 0.00110 -1.11153 D109 0.65313 -0.00006 0.00050 0.00013 0.00061 0.65374 D110 -1.50312 0.00003 0.00140 -0.00056 0.00084 -1.50228 D111 2.75974 0.00017 0.00077 0.00005 0.00083 2.76057 D112 1.13069 -0.00010 -0.00036 0.00121 0.00085 1.13154 D113 -2.98037 -0.00007 -0.00057 0.00309 0.00252 -2.97785 D114 -0.92475 -0.00013 -0.00068 0.00231 0.00163 -0.92313 D115 -0.97693 0.00024 -0.00025 0.00294 0.00269 -0.97425 D116 1.19518 0.00027 -0.00046 0.00482 0.00436 1.19954 D117 -3.03238 0.00021 -0.00057 0.00404 0.00346 -3.02892 D118 -3.05276 0.00011 -0.00037 0.00413 0.00376 -3.04900 D119 -0.88064 0.00015 -0.00058 0.00600 0.00543 -0.87521 D120 1.17498 0.00009 -0.00069 0.00522 0.00453 1.17951 D121 -1.04706 -0.00011 0.00056 -0.00112 -0.00056 -1.04762 D122 1.06619 0.00003 0.00107 -0.00093 0.00014 1.06632 D123 -3.12492 0.00014 0.00084 -0.00058 0.00026 -3.12466 D124 -0.79429 -0.00008 -0.00071 0.00200 0.00129 -0.79300 D125 -2.84925 -0.00007 -0.00066 0.00213 0.00148 -2.84777 D126 1.28861 -0.00008 -0.00089 0.00258 0.00169 1.29029 D127 -2.92745 0.00007 -0.00055 0.00035 -0.00019 -2.92765 D128 1.30078 0.00008 -0.00049 0.00049 -0.00000 1.30077 D129 -0.84455 0.00007 -0.00073 0.00093 0.00021 -0.84435 D130 1.27724 0.00002 -0.00062 0.00152 0.00090 1.27814 D131 -0.77772 0.00003 -0.00057 0.00166 0.00109 -0.77662 D132 -2.92305 0.00002 -0.00080 0.00210 0.00130 -2.92175 D133 0.36538 0.00005 0.00037 -0.00051 -0.00014 0.36524 D134 -2.88292 0.00006 0.00011 0.00063 0.00074 -2.88218 D135 2.43934 -0.00003 0.00051 -0.00138 -0.00086 2.43848 D136 -0.80896 -0.00002 0.00026 -0.00024 0.00002 -0.80894 D137 -1.74068 -0.00001 0.00060 -0.00156 -0.00096 -1.74164 D138 1.29420 -0.00000 0.00034 -0.00042 -0.00008 1.29412 D139 -2.33315 -0.00006 0.00022 -0.00121 -0.00099 -2.33414 D140 1.88586 0.00002 0.00028 -0.00096 -0.00069 1.88518 D141 -0.19067 0.00000 0.00030 -0.00100 -0.00070 -0.19136 D142 -0.50986 -0.00021 0.00351 -0.01355 -0.01004 -0.51990 D143 -2.65481 -0.00003 0.00218 -0.00816 -0.00598 -2.66079 D144 1.52610 -0.00015 0.00193 -0.00888 -0.00696 1.51914 D145 2.71273 -0.00064 -0.03670 -0.02845 -0.07090 2.64183 D146 0.56920 -0.00036 -0.01766 -0.03649 -0.04729 0.52191 D147 -1.56927 0.00090 -0.00059 0.04194 0.04051 -1.52876 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 1.058356 0.001800 NO RMS Displacement 0.155640 0.001200 NO Predicted change in Energy=-8.954586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091248 -0.090972 0.684278 2 6 0 0.777611 1.228666 -1.406627 3 6 0 3.320885 -0.942235 -0.293998 4 6 0 -0.736946 0.487085 0.465704 5 6 0 0.358283 0.850323 1.472580 6 6 0 1.715275 0.727662 0.755416 7 6 0 1.954895 -0.744407 0.358619 8 6 0 0.832461 -1.084008 -0.629335 9 6 0 -0.523633 -0.973348 0.071928 10 6 0 -1.664702 -1.511122 -0.770802 11 6 0 -0.588645 1.441588 -0.717531 12 7 0 -2.933021 -1.103264 -0.161200 13 7 0 -2.047074 0.618424 1.087538 14 7 0 -4.308791 0.197165 1.148356 15 8 0 1.790444 1.533642 -0.396790 16 8 0 0.913113 -0.211243 -1.728235 17 8 0 0.920781 1.924355 -2.461919 18 8 0 0.089258 2.152956 1.951280 19 8 0 1.862032 -1.597717 1.482750 20 8 0 -1.622060 -2.909443 -0.780288 21 8 0 -1.626012 1.279285 -1.656783 22 8 0 4.352059 -0.854582 0.679469 23 1 0 3.470059 -0.229646 -1.101232 24 1 0 3.364697 -1.953026 -0.701752 25 1 0 0.333968 0.134474 2.296240 26 1 0 2.496114 1.070599 1.439325 27 1 0 0.964436 -2.101024 -1.003394 28 1 0 -0.497854 -1.578968 0.979550 29 1 0 -1.620390 -1.111776 -1.782165 30 1 0 -0.587739 2.465560 -0.336427 31 1 0 -3.754422 -1.583325 -0.485980 32 1 0 -2.191108 1.421756 1.677128 33 1 0 -4.452943 0.967352 1.774064 34 1 0 -5.102280 -0.366957 0.909704 35 1 0 0.671630 2.341089 2.686915 36 1 0 2.736331 -1.602261 1.885139 37 1 0 -1.734531 -3.225051 -1.675981 38 1 0 -1.223767 1.555045 -2.491483 39 1 0 4.625099 0.058896 0.761974 40 1 0 2.685384 2.340012 -3.056604 41 6 0 3.751473 2.550292 -3.267587 42 17 0 3.911960 2.761989 -5.026524 43 17 0 4.707806 1.170313 -2.675875 44 17 0 4.160767 4.045129 -2.394730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591449 0.000000 3 C 6.541951 3.524060 0.000000 4 C 2.434063 2.519812 4.368764 0.000000 5 C 3.661519 2.934078 3.887296 1.531427 0.000000 6 C 4.876257 2.409283 2.543189 2.480967 1.539739 7 C 5.098685 2.897431 1.526753 2.962102 2.516593 8 C 4.255254 2.440420 2.514917 2.475981 2.895605 9 C 2.783201 2.954357 3.862019 1.527556 2.462799 10 C 2.483771 3.724998 5.040541 2.526363 3.834274 11 C 3.252204 1.544942 4.598524 1.527454 2.458222 12 N 1.328384 4.556070 6.257388 2.782977 4.161541 13 N 1.325202 3.817342 5.758409 1.456146 2.446993 14 N 1.334467 5.784757 7.847966 3.648032 4.723697 15 O 5.257280 1.462399 2.912522 2.868254 2.452051 16 O 4.676493 1.481597 2.896335 2.832618 3.417597 17 O 5.482379 1.272054 4.321773 3.658522 4.117066 18 O 4.093425 3.550166 5.006485 2.380057 1.413641 19 O 5.238589 4.184842 2.390552 3.483600 2.873023 20 O 3.499607 4.824383 5.342199 3.724558 4.809679 21 O 3.083032 2.417136 5.591434 2.433716 3.730194 22 O 7.482376 4.633400 1.420789 5.267233 4.414292 23 H 6.801325 3.077209 1.087044 4.546195 4.180190 24 H 6.860579 4.160892 1.090816 4.913306 4.650270 25 H 3.792275 3.886553 4.097597 2.149896 1.091534 26 H 5.756558 3.328315 2.781395 3.426530 2.149406 27 H 4.830851 3.359217 2.720089 3.428011 3.899784 28 H 3.004498 3.899162 4.075552 2.142377 2.622500 29 H 3.047754 3.371810 5.163292 2.896506 4.284664 30 H 3.720921 2.130590 5.185770 2.140102 2.603162 31 H 2.009085 5.412412 7.106886 3.781199 5.164586 32 H 2.020977 4.284871 6.313150 2.110863 2.620643 33 H 2.040073 6.127298 8.267757 3.968765 4.822083 34 H 2.042360 6.518015 8.528163 4.470197 5.622842 35 H 4.907620 4.243325 5.165715 3.217949 1.948122 36 H 6.138953 4.763030 2.350739 4.294627 3.441001 37 H 4.151379 5.120449 5.716499 4.400221 5.558955 38 H 4.035135 2.299771 5.631981 3.181586 4.325888 39 H 7.718194 4.568846 1.954051 5.387268 4.397390 40 H 7.298860 2.756286 4.336935 5.249032 5.305476 41 C 8.331647 3.748829 4.607102 6.191946 6.072299 42 Cl 9.476159 5.027811 6.038829 7.546661 7.649931 43 Cl 8.585261 4.130475 3.472715 6.323104 6.019171 44 Cl 8.898277 4.511602 5.476521 6.695473 6.294581 6 7 8 9 10 6 C 0.000000 7 C 1.543325 0.000000 8 C 2.445209 1.533376 0.000000 9 C 2.893665 2.505535 1.530688 0.000000 10 C 4.331944 3.868452 2.537373 1.517047 0.000000 11 C 2.826183 3.522253 2.899302 2.541532 3.143125 12 N 5.079284 4.928560 3.794518 2.424123 1.465126 13 N 3.778558 4.290033 3.760006 2.426123 2.852122 14 N 6.060131 6.383103 5.588744 4.105632 3.686817 15 O 1.408130 2.405659 2.797124 3.443784 4.620445 16 O 2.773721 2.392599 1.405633 2.426031 3.041626 17 O 3.523427 4.018347 3.523693 4.111374 4.620293 18 O 2.470927 3.796298 4.205931 3.698834 4.889946 19 O 2.440889 1.414366 2.405165 2.841066 4.186149 20 O 5.169596 4.333485 3.062625 2.383543 1.399003 21 O 4.157786 4.580400 3.561586 3.045987 2.927940 22 O 3.076020 2.421050 3.762071 4.914834 6.223805 23 H 2.728158 2.166071 2.812392 4.228354 5.302560 24 H 3.468432 2.138385 2.678182 4.083805 5.049247 25 H 2.152677 2.674735 3.208143 2.628747 4.013653 26 H 1.093182 2.180617 3.418981 3.894402 5.372368 27 H 3.414474 2.162521 1.091631 2.154604 2.704524 28 H 3.204484 2.664212 2.145515 1.091430 2.104725 29 H 4.577063 4.183369 2.710399 2.158633 1.088254 30 H 3.084847 4.153548 3.834344 3.463661 4.142768 31 H 6.066243 5.832104 4.616207 3.334866 2.110277 32 H 4.073223 4.860048 4.554184 3.330715 3.856324 33 H 6.256357 6.781887 6.157913 4.701389 4.515913 34 H 6.906595 7.088715 6.172840 4.693995 3.993765 35 H 2.724524 4.072839 4.770186 4.387745 5.679242 36 H 2.783411 1.917504 3.196231 3.782940 5.141150 37 H 5.782455 4.889279 3.502710 3.097035 1.939530 38 H 4.457003 4.849169 3.828872 3.667973 3.543522 39 H 2.985694 2.817443 4.198342 5.296333 6.661528 40 H 4.251150 4.659507 4.587905 5.573496 6.243346 41 C 4.863397 5.218439 5.356224 6.468765 7.215537 42 Cl 6.511124 6.717491 6.603808 7.721492 8.214001 43 Cl 4.574378 4.522480 4.928345 6.285989 7.171349 44 Cl 5.187430 5.948651 6.364141 7.294732 8.212500 11 12 13 14 15 11 C 0.000000 12 N 3.504550 0.000000 13 N 2.462293 2.304009 0.000000 14 N 4.343916 2.301912 2.301417 0.000000 15 O 2.402377 5.414785 4.215139 6.432287 0.000000 16 O 2.451254 4.247828 4.168888 5.975772 2.363700 17 O 2.356761 5.414016 4.807522 6.585263 2.274583 18 O 2.843968 4.919320 2.768529 4.879819 2.964965 19 O 4.481565 5.093092 4.510940 6.435252 3.652835 20 O 4.472511 2.316068 4.014381 4.537534 5.615448 21 O 1.408782 3.101867 2.854002 4.029527 3.650267 22 O 5.624461 7.337640 6.579146 8.737068 3.663853 23 H 4.406056 6.530413 5.995722 8.108842 2.535060 24 H 5.210812 6.377738 6.253093 8.180992 3.837724 25 H 3.412122 4.271326 2.713766 4.782967 3.366215 26 H 3.782248 6.063239 4.579167 6.866897 2.020816 27 H 3.878644 4.110351 4.564711 6.141549 3.776381 28 H 3.465846 2.730868 2.690776 4.207895 4.101093 29 H 2.952559 2.085809 3.377994 4.186739 4.533353 30 H 1.092593 4.274056 2.751226 4.603957 2.554970 31 H 4.384730 1.005306 3.199796 2.479622 6.361523 32 H 2.881436 3.210235 1.006829 2.502759 4.490703 33 H 4.622310 3.216033 2.526119 1.002735 6.634243 34 H 5.127536 2.528769 3.215103 1.002404 7.268346 35 H 3.740007 5.741850 3.594014 5.636326 3.378306 36 H 5.205226 6.047979 5.333720 7.308524 3.991966 37 H 4.899918 2.869306 4.744156 5.129840 6.058625 38 H 1.887632 3.926624 3.790051 4.960810 3.670649 39 H 5.593201 7.702470 6.703503 8.943310 3.398952 40 H 4.122826 7.197637 6.521804 8.437533 2.919891 41 C 5.154477 8.226820 7.504823 9.487129 3.622249 42 Cl 6.369170 9.244746 8.802654 10.596614 5.238712 43 Cl 5.653414 8.359125 7.752177 9.842295 3.719843 44 Cl 5.669950 9.045243 7.899733 9.954581 3.989707 16 17 18 19 20 16 O 0.000000 17 O 2.258126 0.000000 18 O 4.450506 4.496667 0.000000 19 O 3.623973 5.371346 4.174900 0.000000 20 O 3.821778 5.714852 6.001496 4.356703 0.000000 21 O 2.945154 2.747820 4.089446 5.504567 4.279452 22 O 4.247032 5.418900 5.369754 2.719880 6.484092 23 H 2.632764 3.604165 5.140470 3.336814 5.763158 24 H 3.177694 4.909684 5.884400 2.675125 5.078252 25 H 4.080603 5.117431 2.062316 2.448924 4.749368 26 H 3.765959 4.293050 2.688224 2.742964 6.142212 27 H 2.024673 4.281691 5.252845 2.690707 2.719058 28 H 3.345683 5.111703 3.900797 2.413012 2.476092 29 H 2.689331 4.017176 5.245949 4.798236 2.058001 30 H 3.369712 2.662002 2.406169 5.081436 5.491583 31 H 5.021124 6.169739 5.888456 5.951526 2.528276 32 H 4.888698 5.202708 2.410370 5.057958 5.012185 33 H 6.515346 6.909148 4.697729 6.822269 5.437661 34 H 6.570230 7.272910 5.864035 7.095407 4.629498 35 H 5.105513 5.171676 0.956928 4.287338 6.697059 36 H 4.279664 5.884739 4.594891 0.962464 5.273404 37 H 4.011955 5.846774 6.738411 5.055795 0.956307 38 H 2.875513 2.176315 4.671153 5.937725 4.797758 39 H 4.478053 5.253132 5.135503 3.301276 7.086368 40 H 3.378522 1.907942 5.643914 6.065422 7.161876 41 C 4.248761 3.008939 6.387978 6.583438 8.054205 42 Cl 5.358350 4.028149 7.979582 8.098141 8.990053 43 Cl 4.148062 3.867287 6.611137 5.749311 7.765620 44 Cl 5.395199 3.872945 6.248624 7.222239 9.187686 21 22 23 24 25 21 O 0.000000 22 O 6.763786 0.000000 23 H 5.343730 2.083114 0.000000 24 H 6.022217 2.022186 1.772209 0.000000 25 H 4.558344 4.442661 4.637937 4.746675 0.000000 26 H 5.159589 2.779970 3.015565 3.805385 2.507092 27 H 4.308577 3.982667 3.128862 2.423663 4.035161 28 H 4.048778 4.912886 4.679173 4.229184 2.315488 29 H 2.394353 6.464978 5.210997 5.169727 4.691059 30 H 2.056355 6.037963 4.931002 5.939622 3.635167 31 H 3.754390 8.222189 7.375914 7.131977 5.235123 32 H 3.384463 6.999291 6.518836 6.922080 2.901104 33 H 4.456406 9.057905 8.513172 8.704813 4.886806 34 H 4.624004 9.469706 8.806118 8.763681 5.632647 35 H 5.027355 5.271405 5.365626 6.097139 2.266229 36 H 6.314947 2.150173 3.367617 2.685123 2.992758 37 H 4.505684 6.943620 6.032458 5.345025 5.598538 38 H 0.966731 6.852085 5.210558 6.046792 5.231333 39 H 6.812938 0.956974 2.211088 2.789075 4.557794 40 H 4.655403 5.190518 3.323001 4.943376 6.248719 41 C 5.755648 5.247201 3.535582 5.197401 6.962161 42 Cl 6.650016 6.769906 4.955106 6.421411 8.563220 43 Cl 6.416204 3.935110 2.443645 3.931457 6.702637 44 Cl 6.456103 5.787439 4.519282 6.283133 7.207136 26 27 28 29 30 26 H 0.000000 27 H 4.286269 0.000000 28 H 4.024357 2.518512 0.000000 29 H 5.664482 2.875138 3.017519 0.000000 30 H 3.822219 4.869064 4.254184 3.994228 0.000000 31 H 7.058280 4.775286 3.571139 2.540974 5.142345 32 H 4.706369 5.436233 3.515404 4.325646 2.777539 33 H 6.957881 6.817419 4.770506 4.999290 4.651731 34 H 7.751301 6.593329 4.761784 4.463685 5.473305 35 H 2.549386 5.782429 4.432792 6.094941 3.277514 36 H 2.720411 3.425200 3.358659 5.715830 5.703680 37 H 6.786464 3.000039 3.360179 2.119017 5.957565 38 H 5.433548 4.513256 4.732553 2.787898 2.424425 39 H 2.452534 4.602416 5.382805 6.844651 5.845699 40 H 4.675533 5.186534 6.463896 5.663808 4.257753 41 C 5.091212 5.876128 7.290113 6.668892 5.237140 42 Cl 6.831737 6.965801 8.623416 7.492584 6.506318 43 Cl 4.672942 5.245156 6.929616 6.786214 5.932409 44 Cl 5.130192 7.065942 8.044811 7.771143 5.411096 31 32 33 34 35 31 H 0.000000 32 H 4.019141 0.000000 33 H 3.478748 2.309064 0.000000 34 H 2.290024 3.501907 1.717305 0.000000 35 H 6.712543 3.171768 5.383466 6.620426 0.000000 36 H 6.910314 5.785119 7.635503 7.995078 4.522814 37 H 2.862049 5.748444 6.071970 5.118223 7.470367 38 H 4.502846 4.281452 5.382179 5.505001 5.570117 39 H 8.629639 7.011103 9.179350 9.737817 4.954162 40 H 7.966918 6.857958 8.727844 9.149152 6.086314 41 C 9.009028 7.812686 9.758913 10.215138 6.707108 42 Cl 9.913209 9.164203 10.928876 11.237689 8.376995 43 Cl 9.164467 8.161303 10.186386 10.557337 6.813292 44 Cl 9.898133 7.988017 10.052241 10.779138 6.395384 36 37 38 39 40 36 H 0.000000 37 H 5.941686 0.000000 38 H 6.693711 4.875986 0.000000 39 H 2.754704 7.561272 6.858037 0.000000 40 H 6.321783 7.239592 4.027032 4.852579 0.000000 41 C 6.695132 8.123055 5.132822 4.817430 1.106922 42 Cl 8.258322 8.885587 5.853105 6.428218 2.358631 43 Cl 5.690056 7.862742 5.946896 3.613986 2.367138 44 Cl 7.227677 9.387580 5.933218 5.105921 2.349948 41 42 43 44 41 C 0.000000 42 Cl 1.778885 0.000000 43 Cl 1.780179 2.948280 0.000000 44 Cl 1.778747 2.938485 2.939874 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.354081 -1.167457 0.241321 2 6 0 -0.214772 -0.786612 -0.007544 3 6 0 -0.917359 2.619915 -0.574067 4 6 0 2.147971 -0.233073 0.671049 5 6 0 1.600830 0.743024 1.716583 6 6 0 0.226692 1.235119 1.226294 7 6 0 0.405667 2.042768 -0.076596 8 6 0 0.974479 1.046606 -1.094120 9 6 0 2.345040 0.553637 -0.623431 10 6 0 3.070962 -0.256895 -1.680553 11 6 0 1.119713 -1.353262 0.526218 12 7 0 4.216529 -0.924722 -1.057434 13 7 0 3.437018 -0.753938 1.103967 14 7 0 5.436546 -1.812094 0.681223 15 8 0 -0.672536 0.176973 0.992740 16 8 0 0.070419 -0.019437 -1.242550 17 8 0 -1.081893 -1.686249 -0.246033 18 8 0 1.547356 0.063300 2.954927 19 8 0 1.323889 3.103546 0.102427 20 8 0 3.559803 0.598618 -2.673701 21 8 0 1.576097 -2.378578 -0.325313 22 8 0 -1.324738 3.704597 0.248215 23 1 0 -1.680488 1.847505 -0.625865 24 1 0 -0.760548 3.029866 -1.572681 25 1 0 2.272760 1.600356 1.786853 26 1 0 -0.210819 1.862563 2.007285 27 1 0 1.078635 1.530781 -2.066943 28 1 0 2.974238 1.420134 -0.412450 29 1 0 2.415230 -1.014502 -2.105223 30 1 0 0.909721 -1.758912 1.518746 31 1 0 4.905016 -1.300678 -1.686150 32 1 0 3.523198 -1.001402 2.076098 33 1 0 5.552093 -2.020353 1.655264 34 1 0 6.174363 -2.074823 0.055592 35 1 0 1.351290 0.693296 3.648017 36 1 0 0.811833 3.842241 0.446614 37 1 0 3.353082 0.237405 -3.534697 38 1 0 0.762183 -2.754620 -0.686845 39 1 0 -1.849771 3.365484 0.972882 40 1 0 -2.928838 -1.207719 -0.239125 41 6 0 -3.960412 -0.814250 -0.159663 42 17 0 -4.985576 -1.793909 -1.233785 43 17 0 -3.931515 0.896872 -0.649829 44 17 0 -4.446929 -0.993587 1.541830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2924970 0.1045099 0.0966690 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3369.2557812470 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3369.2111304181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68625 LenP2D= 140700. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.69D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999754 -0.017027 0.001135 -0.014145 Ang= -2.54 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1003 472. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2560 1142. Error on total polarization charges = 0.01147 SCF Done: E(RwB97XD) = -2614.93725311 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68625 LenP2D= 140700. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276572 0.000002440 0.000231399 2 6 0.003129549 -0.000935790 0.000499471 3 6 -0.001319305 -0.000324285 0.000081502 4 6 -0.000279161 -0.000047042 0.000109168 5 6 0.000143047 0.000061573 -0.000146734 6 6 0.000109954 -0.000165196 0.000343048 7 6 0.000339267 -0.000111333 0.000049674 8 6 -0.000050696 -0.000400009 0.000550726 9 6 0.000032932 0.000094589 -0.000302965 10 6 0.000147278 -0.000010045 0.000155005 11 6 0.000208488 0.000248643 -0.000755285 12 7 -0.000088969 0.000064160 -0.000055748 13 7 -0.000212079 -0.000185708 -0.000053561 14 7 -0.000103197 0.000097363 0.000023698 15 8 -0.001214027 -0.000377484 0.000142518 16 8 -0.000682841 0.001155440 0.000439060 17 8 -0.000393607 0.002054441 -0.004223721 18 8 0.000052554 -0.000025267 0.000155288 19 8 -0.000355875 -0.000227406 0.000460097 20 8 0.000024320 -0.000081947 -0.000026815 21 8 0.000240422 -0.000347856 0.000432401 22 8 0.000196066 0.000167473 0.000447184 23 1 -0.001673107 -0.001939144 0.002432013 24 1 -0.000009868 -0.000318251 0.000132511 25 1 -0.000146187 -0.000036328 0.000129034 26 1 0.000109322 -0.000146351 0.000093446 27 1 0.000009488 0.000012842 -0.000034030 28 1 0.000038160 -0.000054249 0.000070269 29 1 -0.000004548 0.000020397 -0.000003920 30 1 0.000054984 -0.000134466 -0.000154203 31 1 -0.000030964 0.000032388 0.000000319 32 1 -0.000211479 -0.000045755 0.000187465 33 1 0.000158427 -0.000071761 -0.000146195 34 1 -0.000017472 0.000018351 -0.000003092 35 1 0.000061273 0.000005343 0.000024980 36 1 -0.000065408 0.000009202 -0.000112341 37 1 -0.000072299 -0.000011284 -0.000020845 38 1 0.000495583 0.000099457 0.000591537 39 1 0.000028792 0.000077927 -0.000209510 40 1 0.005831054 -0.001924447 0.001739870 41 6 -0.012054058 0.000019814 0.001770532 42 17 0.003243652 -0.000757243 0.004528843 43 17 0.001781259 0.008285810 -0.006677733 44 17 0.002272702 -0.003849007 -0.002894360 ------------------------------------------------------------------- Cartesian Forces: Max 0.012054058 RMS 0.001785331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029709130 RMS 0.003003752 Search for a local minimum. Step number 3 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.49D-03 DEPred=-8.95D-04 R=-1.66D+00 Trust test=-1.66D+00 RLast= 4.03D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00403 0.00485 0.00908 0.01135 Eigenvalues --- 0.01203 0.01250 0.01408 0.01413 0.01493 Eigenvalues --- 0.01505 0.01521 0.01581 0.01698 0.01745 Eigenvalues --- 0.02140 0.02554 0.02559 0.02642 0.02842 Eigenvalues --- 0.03004 0.03195 0.03464 0.03610 0.03968 Eigenvalues --- 0.04274 0.04413 0.04546 0.04777 0.04933 Eigenvalues --- 0.05005 0.05037 0.05095 0.05226 0.05468 Eigenvalues --- 0.05576 0.05637 0.05906 0.05951 0.05955 Eigenvalues --- 0.06056 0.06440 0.06613 0.06793 0.07120 Eigenvalues --- 0.07514 0.07759 0.07943 0.08506 0.08973 Eigenvalues --- 0.09892 0.10843 0.10948 0.11421 0.11872 Eigenvalues --- 0.12485 0.12890 0.12994 0.13820 0.13953 Eigenvalues --- 0.14324 0.15059 0.15469 0.15947 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16704 0.18121 0.18751 0.19433 Eigenvalues --- 0.20857 0.22071 0.22115 0.23066 0.24629 Eigenvalues --- 0.24994 0.25683 0.26004 0.26433 0.27109 Eigenvalues --- 0.27808 0.27954 0.28689 0.28827 0.29540 Eigenvalues --- 0.29587 0.29642 0.30923 0.31915 0.33013 Eigenvalues --- 0.34088 0.34372 0.34523 0.34574 0.34612 Eigenvalues --- 0.34616 0.34718 0.34938 0.35009 0.36830 Eigenvalues --- 0.36864 0.38682 0.42267 0.43215 0.43351 Eigenvalues --- 0.43429 0.44326 0.45699 0.46446 0.46756 Eigenvalues --- 0.47287 0.47297 0.53713 0.54981 0.55267 Eigenvalues --- 0.56136 0.56175 0.56280 0.58382 0.59105 Eigenvalues --- 0.77142 RFO step: Lambda=-2.75193364D-03 EMin= 2.31397421D-03 Quartic linear search produced a step of -0.48476. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.08186274 RMS(Int)= 0.00263687 Iteration 2 RMS(Cart)= 0.00746116 RMS(Int)= 0.00040492 Iteration 3 RMS(Cart)= 0.00004031 RMS(Int)= 0.00040462 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51028 -0.00019 0.00003 -0.00011 -0.00008 2.51021 R2 2.50427 -0.00038 -0.00024 0.00000 -0.00023 2.50404 R3 2.52178 -0.00007 0.00019 -0.00016 0.00003 2.52181 R4 2.91952 -0.00022 0.00140 -0.00002 0.00138 2.92089 R5 2.76353 0.00105 0.00374 -0.00164 0.00211 2.76564 R6 2.79981 0.00111 0.00424 -0.00242 0.00183 2.80164 R7 2.40383 0.00701 -0.00303 0.00449 0.00146 2.40529 R8 2.88514 -0.00349 0.00004 -0.00371 -0.00367 2.88147 R9 2.68490 0.00034 0.00029 0.00008 0.00037 2.68527 R10 2.05421 -0.00330 -0.00022 -0.00263 -0.00286 2.05136 R11 2.06134 0.00024 0.00002 0.00020 0.00023 2.06157 R12 2.89398 -0.00077 -0.00019 -0.00017 -0.00034 2.89363 R13 2.88666 -0.00081 -0.00002 -0.00065 -0.00067 2.88600 R14 2.88647 -0.00064 -0.00081 -0.00210 -0.00288 2.88359 R15 2.75172 0.00025 0.00041 0.00022 0.00064 2.75235 R16 2.90968 0.00007 -0.00003 -0.00010 -0.00012 2.90957 R17 2.67139 0.00002 0.00026 -0.00013 0.00013 2.67153 R18 2.06270 0.00013 0.00009 0.00008 0.00017 2.06287 R19 2.91646 0.00025 0.00027 0.00100 0.00125 2.91772 R20 2.66098 0.00331 0.00003 0.00316 0.00318 2.66417 R21 2.06582 0.00009 0.00030 -0.00006 0.00024 2.06606 R22 2.89766 -0.00080 -0.00029 -0.00040 -0.00072 2.89694 R23 2.67276 0.00043 0.00025 0.00027 0.00053 2.67329 R24 2.89258 -0.00031 -0.00001 -0.00087 -0.00089 2.89169 R25 2.65626 0.00341 -0.00054 0.00342 0.00286 2.65912 R26 2.06288 0.00000 0.00019 -0.00008 0.00011 2.06299 R27 2.86680 0.00002 -0.00018 0.00004 -0.00014 2.86666 R28 2.06250 0.00009 0.00013 0.00003 0.00016 2.06266 R29 2.76869 -0.00002 0.00001 -0.00009 -0.00008 2.76861 R30 2.64373 0.00009 0.00021 0.00001 0.00022 2.64395 R31 2.05650 0.00001 0.00003 -0.00000 0.00003 2.05653 R32 2.66221 -0.00120 0.00007 -0.00138 -0.00131 2.66090 R33 2.06470 -0.00018 0.00004 -0.00027 -0.00023 2.06447 R34 1.89975 0.00001 0.00001 0.00003 0.00004 1.89979 R35 1.90263 0.00010 0.00012 0.00007 0.00019 1.90282 R36 1.89489 -0.00017 -0.00015 -0.00012 -0.00027 1.89463 R37 1.89427 0.00001 -0.00004 -0.00001 -0.00005 1.89422 R38 3.60549 0.00188 0.02879 -0.02837 0.00042 3.60591 R39 1.80833 0.00006 -0.00001 0.00005 0.00005 1.80838 R40 1.81879 -0.00011 -0.00006 -0.00005 -0.00011 1.81868 R41 1.80716 0.00004 -0.00000 0.00002 0.00001 1.80717 R42 1.82686 -0.00028 0.00081 -0.00065 0.00016 1.82702 R43 1.80842 0.00007 -0.00004 0.00000 -0.00004 1.80838 R44 2.09178 -0.00329 -0.01458 0.00108 -0.01350 2.07828 R45 3.36160 -0.00428 -0.00674 -0.00372 -0.01045 3.35115 R46 3.36405 -0.00769 -0.00771 -0.00676 -0.01446 3.34959 R47 3.36134 -0.00413 -0.00676 -0.00344 -0.01020 3.35115 A1 2.10338 0.00002 0.00017 0.00038 0.00055 2.10393 A2 2.08812 0.00010 -0.00024 -0.00015 -0.00039 2.08773 A3 2.09150 -0.00011 0.00008 -0.00022 -0.00014 2.09135 A4 1.85015 -0.00110 -0.00195 -0.00001 -0.00194 1.84821 A5 1.88771 -0.00117 -0.00175 -0.00168 -0.00342 1.88430 A6 1.97598 -0.00819 -0.00174 -0.02034 -0.02200 1.95398 A7 1.86422 -0.00020 -0.00220 -0.00111 -0.00336 1.86086 A8 1.96152 0.00593 0.00523 0.01283 0.01799 1.97951 A9 1.91893 0.00471 0.00200 0.01045 0.01230 1.93122 A10 1.92675 0.00047 0.00012 0.00033 0.00045 1.92720 A11 1.93399 -0.00136 -0.00081 -0.00286 -0.00367 1.93032 A12 1.89208 0.00004 0.00049 -0.00018 0.00031 1.89240 A13 1.94847 0.00050 -0.00008 0.00171 0.00164 1.95010 A14 1.85890 0.00000 0.00004 0.00071 0.00075 1.85965 A15 1.90111 0.00039 0.00029 0.00039 0.00069 1.90179 A16 1.87170 -0.00010 0.00077 0.00239 0.00314 1.87484 A17 1.86675 0.00013 -0.00036 -0.00148 -0.00184 1.86492 A18 1.91909 0.00006 0.00020 -0.00008 0.00013 1.91922 A19 1.96513 -0.00009 -0.00031 -0.00241 -0.00271 1.96242 A20 1.89859 0.00006 -0.00022 0.00021 -0.00002 1.89858 A21 1.94099 -0.00006 -0.00004 0.00142 0.00137 1.94236 A22 1.88090 0.00008 -0.00029 -0.00041 -0.00071 1.88019 A23 1.88084 0.00015 0.00047 0.00065 0.00113 1.88197 A24 1.90143 -0.00013 0.00008 -0.00069 -0.00061 1.90081 A25 1.98106 -0.00008 0.00008 0.00009 0.00018 1.98123 A26 1.89531 0.00004 0.00014 0.00035 0.00049 1.89581 A27 1.92256 -0.00006 -0.00047 -0.00004 -0.00051 1.92205 A28 1.90983 -0.00073 -0.00156 -0.00458 -0.00615 1.90368 A29 1.96337 -0.00076 0.00101 -0.00007 0.00095 1.96431 A30 1.88928 -0.00016 -0.00069 -0.00045 -0.00115 1.88813 A31 1.90422 0.00164 0.00139 0.00517 0.00656 1.91079 A32 1.92748 -0.00009 -0.00041 -0.00015 -0.00057 1.92691 A33 1.86944 0.00010 0.00026 0.00013 0.00040 1.86983 A34 1.95240 0.00078 0.00014 0.00344 0.00359 1.95599 A35 1.92924 -0.00045 0.00042 0.00004 0.00046 1.92970 A36 1.89685 -0.00080 -0.00029 -0.00236 -0.00267 1.89418 A37 1.83718 -0.00035 0.00026 -0.00035 -0.00013 1.83706 A38 1.94005 0.00018 0.00021 -0.00116 -0.00094 1.93911 A39 1.90753 0.00067 -0.00073 0.00046 -0.00026 1.90727 A40 1.91486 -0.00050 -0.00097 -0.00583 -0.00680 1.90806 A41 1.90095 0.00139 0.00112 0.00315 0.00427 1.90522 A42 1.91624 -0.00011 -0.00045 0.00090 0.00044 1.91668 A43 1.94347 -0.00069 0.00021 0.00317 0.00337 1.94684 A44 1.90863 -0.00035 -0.00042 -0.00050 -0.00092 1.90771 A45 1.87931 0.00027 0.00054 -0.00077 -0.00023 1.87908 A46 1.88697 0.00027 -0.00010 -0.00041 -0.00052 1.88645 A47 1.95743 -0.00003 -0.00033 0.00214 0.00181 1.95924 A48 1.89593 -0.00005 0.00014 -0.00128 -0.00114 1.89479 A49 1.96735 -0.00008 -0.00045 0.00155 0.00110 1.96845 A50 1.89646 -0.00018 0.00048 -0.00179 -0.00131 1.89515 A51 1.85774 0.00005 0.00032 -0.00044 -0.00012 1.85762 A52 1.89791 0.00005 0.00001 -0.00011 -0.00010 1.89782 A53 1.91257 0.00012 0.00033 -0.00003 0.00030 1.91287 A54 1.93430 -0.00008 -0.00033 0.00033 -0.00001 1.93429 A55 1.88331 -0.00014 -0.00009 -0.00013 -0.00021 1.88310 A56 1.89629 0.00005 0.00000 0.00004 0.00004 1.89632 A57 1.93825 -0.00001 0.00008 -0.00012 -0.00004 1.93821 A58 1.92331 0.00177 0.00245 0.00432 0.00676 1.93007 A59 1.91552 -0.00069 -0.00213 -0.00132 -0.00343 1.91209 A60 1.85877 -0.00053 -0.00020 -0.00081 -0.00101 1.85776 A61 1.95301 -0.00074 0.00051 -0.00258 -0.00207 1.95095 A62 1.89181 -0.00020 -0.00063 0.00082 0.00019 1.89200 A63 1.91892 0.00041 -0.00002 -0.00031 -0.00034 1.91859 A64 2.18961 -0.00008 -0.00017 0.00010 -0.00007 2.18954 A65 2.06258 0.00002 -0.00013 0.00005 -0.00009 2.06249 A66 2.02635 0.00007 0.00026 -0.00004 0.00022 2.02657 A67 2.13021 -0.00002 -0.00035 0.00072 0.00037 2.13058 A68 2.08586 -0.00022 -0.00026 -0.00016 -0.00042 2.08545 A69 2.03840 0.00024 0.00026 0.00034 0.00060 2.03900 A70 2.11065 -0.00019 -0.00015 -0.00029 -0.00044 2.11022 A71 2.11521 0.00011 -0.00001 0.00024 0.00023 2.11544 A72 2.05671 0.00008 0.00016 0.00007 0.00023 2.05694 A73 1.99182 0.00004 0.00058 -0.00032 0.00025 1.99207 A74 2.01361 0.00014 0.00117 0.00028 0.00146 2.01508 A75 2.07352 0.02971 0.01083 0.04973 0.06057 2.13410 A76 1.90251 -0.00004 -0.00040 0.00019 -0.00021 1.90230 A77 1.84990 -0.00012 -0.00016 0.00018 0.00002 1.84992 A78 1.90989 -0.00001 -0.00014 0.00008 -0.00006 1.90983 A79 1.80946 -0.00133 -0.00325 -0.00194 -0.00519 1.80427 A80 1.90185 -0.00027 -0.00029 -0.00016 -0.00045 1.90140 A81 1.87335 0.00455 0.00594 0.00569 0.01120 1.88456 A82 1.88260 0.01546 0.00543 0.02691 0.03094 1.91354 A83 1.86265 0.00605 0.00899 0.00769 0.01792 1.88057 A84 1.95244 -0.01219 -0.00809 -0.01841 -0.02939 1.92306 A85 1.94383 -0.00383 -0.00670 -0.00431 -0.00880 1.93503 A86 1.94415 -0.00784 -0.00418 -0.01417 -0.01808 1.92606 A87 3.03605 0.02326 0.18462 -0.12865 0.05513 3.09118 A88 3.21891 0.00000 0.00206 -0.01350 -0.01257 3.20634 D1 -0.04628 0.00004 0.00008 0.00049 0.00057 -0.04570 D2 -3.08005 0.00001 0.00049 -0.00067 -0.00018 -3.08023 D3 3.11614 -0.00003 -0.00026 0.00015 -0.00011 3.11603 D4 0.08237 -0.00006 0.00015 -0.00102 -0.00086 0.08151 D5 0.18907 -0.00002 0.00040 -0.00194 -0.00153 0.18754 D6 3.06727 -0.00001 -0.00111 0.00217 0.00106 3.06833 D7 -2.97339 0.00005 0.00074 -0.00160 -0.00085 -2.97424 D8 -0.09519 0.00006 -0.00077 0.00251 0.00174 -0.09345 D9 -3.12181 0.00007 -0.00009 0.00095 0.00086 -3.12095 D10 0.05799 0.00003 0.00005 0.00024 0.00028 0.05827 D11 0.04047 -0.00000 -0.00043 0.00060 0.00017 0.04064 D12 -3.06292 -0.00004 -0.00030 -0.00011 -0.00041 -3.06333 D13 -1.07073 0.00064 0.00140 0.00285 0.00427 -1.06645 D14 3.05408 0.00084 0.00055 0.00409 0.00466 3.05874 D15 0.97762 0.00103 0.00183 0.00563 0.00747 0.98510 D16 0.92334 -0.00067 -0.00287 0.00080 -0.00208 0.92126 D17 -1.23504 -0.00046 -0.00371 0.00204 -0.00170 -1.23673 D18 2.97169 -0.00027 -0.00244 0.00358 0.00112 2.97281 D19 3.05430 -0.00089 -0.00270 -0.00046 -0.00315 3.05115 D20 0.89592 -0.00068 -0.00355 0.00078 -0.00276 0.89316 D21 -1.18053 -0.00049 -0.00227 0.00232 0.00005 -1.18048 D22 1.03751 -0.00062 -0.00275 -0.00406 -0.00681 1.03070 D23 -0.97264 0.00132 0.00114 -0.00164 -0.00049 -0.97313 D24 -3.07848 -0.00790 -0.00300 -0.02145 -0.02448 -3.10296 D25 -1.02264 0.00095 0.00323 0.00552 0.00876 -1.01388 D26 0.96212 -0.00097 -0.00090 0.00418 0.00328 0.96540 D27 3.09495 0.00887 0.00526 0.02520 0.03050 3.12544 D28 2.72664 -0.00190 0.00313 -0.02166 -0.01859 2.70805 D29 0.63090 0.00110 0.00311 -0.01634 -0.01307 0.61783 D30 -1.44312 -0.00561 0.00114 -0.03017 -0.02921 -1.47233 D31 1.27678 -0.00017 -0.00263 0.00195 -0.00067 1.27611 D32 -2.96523 -0.00041 -0.00195 0.00368 0.00172 -2.96350 D33 -0.87184 -0.00036 -0.00278 0.00279 0.00001 -0.87183 D34 -0.89103 -0.00019 -0.00204 0.00154 -0.00049 -0.89152 D35 1.15015 -0.00043 -0.00137 0.00328 0.00190 1.15205 D36 -3.03965 -0.00038 -0.00220 0.00238 0.00019 -3.03947 D37 -2.97642 0.00012 -0.00223 0.00288 0.00067 -2.97575 D38 -0.93524 -0.00012 -0.00155 0.00461 0.00305 -0.93218 D39 1.15815 -0.00007 -0.00238 0.00372 0.00134 1.15949 D40 -1.54988 0.00036 0.00265 -0.00683 -0.00418 -1.55406 D41 0.60958 -0.00069 0.00164 -0.00906 -0.00743 0.60216 D42 2.68274 0.00006 0.00198 -0.00720 -0.00522 2.67752 D43 1.10346 -0.00008 0.00005 -0.00276 -0.00271 1.10075 D44 -3.03556 -0.00004 0.00024 -0.00250 -0.00225 -3.03782 D45 -0.94982 -0.00010 -0.00000 -0.00257 -0.00257 -0.95239 D46 -1.00854 0.00001 0.00020 -0.00040 -0.00021 -1.00875 D47 1.13562 0.00005 0.00039 -0.00015 0.00025 1.13586 D48 -3.06183 -0.00001 0.00015 -0.00021 -0.00007 -3.06189 D49 -3.11815 -0.00004 0.00035 -0.00117 -0.00083 -3.11898 D50 -0.97399 0.00000 0.00054 -0.00092 -0.00038 -0.97437 D51 1.11175 -0.00006 0.00029 -0.00098 -0.00069 1.11106 D52 -1.10537 0.00013 0.00070 0.00080 0.00150 -1.10387 D53 2.99811 0.00006 0.00158 -0.00234 -0.00077 2.99734 D54 0.94964 0.00004 0.00129 -0.00226 -0.00097 0.94867 D55 0.94330 0.00018 0.00056 -0.00087 -0.00031 0.94300 D56 -1.23640 0.00010 0.00144 -0.00401 -0.00257 -1.23897 D57 2.99832 0.00009 0.00115 -0.00393 -0.00278 2.99554 D58 3.10297 0.00009 0.00014 -0.00056 -0.00042 3.10255 D59 0.92326 0.00001 0.00102 -0.00370 -0.00268 0.92058 D60 -1.12520 -0.00001 0.00073 -0.00362 -0.00289 -1.12809 D61 1.09999 -0.00005 0.00071 -0.00154 -0.00085 1.09914 D62 -3.04675 -0.00019 0.00008 -0.00195 -0.00188 -3.04863 D63 -0.92778 -0.00028 -0.00005 -0.00343 -0.00349 -0.93127 D64 -0.95161 0.00004 0.00017 -0.00217 -0.00201 -0.95363 D65 1.18483 -0.00010 -0.00046 -0.00258 -0.00304 1.18179 D66 -2.97938 -0.00019 -0.00059 -0.00406 -0.00465 -2.98403 D67 -3.08757 0.00007 0.00071 -0.00174 -0.00104 -3.08862 D68 -0.95112 -0.00006 0.00008 -0.00215 -0.00207 -0.95320 D69 1.16784 -0.00016 -0.00005 -0.00363 -0.00368 1.16416 D70 -2.66921 -0.00004 -0.00186 0.00092 -0.00093 -2.67013 D71 0.72902 0.00001 -0.00031 -0.00301 -0.00331 0.72571 D72 -0.62433 -0.00010 -0.00094 0.00387 0.00293 -0.62139 D73 2.77390 -0.00004 0.00061 -0.00006 0.00055 2.77445 D74 1.54964 -0.00021 -0.00151 0.00192 0.00041 1.55006 D75 -1.33531 -0.00015 0.00003 -0.00201 -0.00197 -1.33728 D76 -1.12686 -0.00049 -0.00077 -0.00015 -0.00090 -1.12776 D77 0.99269 0.00058 0.00058 0.00317 0.00375 0.99645 D78 3.05485 0.00015 0.00106 0.00300 0.00406 3.05892 D79 3.07487 -0.00068 -0.00120 -0.00074 -0.00194 3.07293 D80 -1.08876 0.00038 0.00014 0.00258 0.00272 -1.08604 D81 0.97340 -0.00005 0.00062 0.00241 0.00303 0.97642 D82 0.93037 -0.00057 -0.00075 -0.00101 -0.00176 0.92861 D83 3.04992 0.00049 0.00059 0.00231 0.00290 3.05282 D84 -1.17111 0.00006 0.00107 0.00214 0.00321 -1.16790 D85 2.97504 -0.00007 0.00012 -0.00022 -0.00010 2.97494 D86 -1.22665 0.00008 0.00012 -0.00024 -0.00012 -1.22678 D87 0.90277 0.00003 0.00001 0.00025 0.00026 0.90303 D88 -3.09003 0.00074 0.00318 0.01111 0.01428 -3.07575 D89 1.09723 0.00108 0.00244 0.00940 0.01182 1.10905 D90 -0.96608 0.00039 0.00305 0.00966 0.01270 -0.95338 D91 1.03827 0.00109 0.00203 0.01079 0.01283 1.05110 D92 -1.05766 0.00143 0.00129 0.00908 0.01038 -1.04728 D93 -3.12097 0.00074 0.00190 0.00934 0.01125 -3.10972 D94 -1.01204 0.00004 0.00112 0.00761 0.00873 -1.00331 D95 -3.10797 0.00037 0.00037 0.00590 0.00628 -3.10169 D96 1.11191 -0.00032 0.00098 0.00616 0.00715 1.11906 D97 -1.03777 -0.00075 0.00021 -0.00092 -0.00070 -1.03847 D98 1.08498 -0.00103 -0.00013 -0.00315 -0.00328 1.08170 D99 -3.11158 -0.00018 0.00030 -0.00041 -0.00010 -3.11167 D100 3.07344 -0.00154 -0.00250 -0.01452 -0.01702 3.05643 D101 -1.07839 -0.00182 -0.00215 -0.01227 -0.01443 -1.09282 D102 0.97542 -0.00074 -0.00110 -0.01083 -0.01193 0.96349 D103 -1.09858 -0.00106 -0.00195 -0.01059 -0.01254 -1.11112 D104 1.03277 -0.00134 -0.00160 -0.00834 -0.00995 1.02282 D105 3.08658 -0.00025 -0.00055 -0.00690 -0.00745 3.07914 D106 0.98649 -0.00070 -0.00194 -0.01192 -0.01385 0.97264 D107 3.11784 -0.00098 -0.00158 -0.00967 -0.01126 3.10657 D108 -1.11153 0.00011 -0.00053 -0.00823 -0.00876 -1.12030 D109 0.65374 0.00037 -0.00030 0.00207 0.00178 0.65552 D110 -1.50228 -0.00018 -0.00041 0.00013 -0.00029 -1.50257 D111 2.76057 -0.00026 -0.00040 0.00095 0.00056 2.76113 D112 1.13154 0.00053 -0.00041 0.00359 0.00316 1.13470 D113 -2.97785 0.00064 -0.00122 0.00709 0.00585 -2.97200 D114 -0.92313 0.00054 -0.00079 0.00631 0.00551 -0.91762 D115 -0.97425 -0.00044 -0.00130 0.00147 0.00016 -0.97408 D116 1.19954 -0.00033 -0.00211 0.00497 0.00286 1.20240 D117 -3.02892 -0.00043 -0.00168 0.00419 0.00252 -3.02640 D118 -3.04900 -0.00013 -0.00182 0.00078 -0.00105 -3.05005 D119 -0.87521 -0.00002 -0.00263 0.00428 0.00165 -0.87356 D120 1.17951 -0.00012 -0.00220 0.00350 0.00131 1.18082 D121 -1.04762 0.00045 0.00027 -0.00038 -0.00012 -1.04774 D122 1.06632 0.00031 -0.00007 -0.00355 -0.00362 1.06270 D123 -3.12466 -0.00035 -0.00012 -0.00276 -0.00290 -3.12756 D124 -0.79300 0.00000 -0.00062 0.00228 0.00166 -0.79135 D125 -2.84777 0.00007 -0.00072 0.00251 0.00180 -2.84597 D126 1.29029 0.00005 -0.00082 0.00246 0.00164 1.29193 D127 -2.92765 -0.00027 0.00009 0.00005 0.00015 -2.92749 D128 1.30077 -0.00021 0.00000 0.00029 0.00029 1.30106 D129 -0.84435 -0.00022 -0.00010 0.00023 0.00014 -0.84421 D130 1.27814 -0.00004 -0.00044 0.00165 0.00121 1.27935 D131 -0.77662 0.00003 -0.00053 0.00188 0.00135 -0.77527 D132 -2.92175 0.00001 -0.00063 0.00183 0.00120 -2.92055 D133 0.36524 -0.00011 0.00007 -0.00119 -0.00113 0.36411 D134 -2.88218 -0.00008 -0.00036 -0.00004 -0.00040 -2.88259 D135 2.43848 -0.00001 0.00042 -0.00136 -0.00094 2.43754 D136 -0.80894 0.00002 -0.00001 -0.00021 -0.00022 -0.80916 D137 -1.74164 -0.00007 0.00047 -0.00155 -0.00108 -1.74273 D138 1.29412 -0.00005 0.00004 -0.00040 -0.00036 1.29376 D139 -2.33414 -0.00001 0.00048 -0.00187 -0.00139 -2.33553 D140 1.88518 -0.00006 0.00033 -0.00165 -0.00132 1.88386 D141 -0.19136 -0.00003 0.00034 -0.00155 -0.00122 -0.19258 D142 -0.51990 0.00067 0.00487 -0.00960 -0.00473 -0.52463 D143 -2.66079 -0.00061 0.00290 -0.01241 -0.00952 -2.67030 D144 1.51914 -0.00014 0.00337 -0.01154 -0.00816 1.51098 D145 2.64183 0.00421 0.03437 -0.01437 0.02417 2.66600 D146 0.52191 0.00322 0.02292 0.01033 0.03062 0.55253 D147 -1.52876 -0.00225 -0.01964 0.03428 0.01299 -1.51577 Item Value Threshold Converged? Maximum Force 0.029709 0.000450 NO RMS Force 0.003004 0.000300 NO Maximum Displacement 0.579048 0.001800 NO RMS Displacement 0.087970 0.001200 NO Predicted change in Energy=-2.268711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089577 -0.068359 0.658508 2 6 0 0.827943 1.197670 -1.385553 3 6 0 3.318403 -1.029191 -0.199939 4 6 0 -0.724657 0.478401 0.471366 5 6 0 0.360294 0.833536 1.491892 6 6 0 1.725315 0.688745 0.794499 7 6 0 1.943221 -0.791808 0.414523 8 6 0 0.838132 -1.115379 -0.597481 9 6 0 -0.526016 -0.985313 0.083513 10 6 0 -1.662394 -1.512275 -0.772152 11 6 0 -0.544955 1.424189 -0.712548 12 7 0 -2.933359 -1.085577 -0.181349 13 7 0 -2.042239 0.629283 1.073493 14 7 0 -4.309611 0.237223 1.104583 15 8 0 1.830214 1.490810 -0.360174 16 8 0 0.951107 -0.246273 -1.698365 17 8 0 0.962643 1.898398 -2.439557 18 8 0 0.102187 2.142157 1.960369 19 8 0 1.803856 -1.633145 1.543215 20 8 0 -1.637917 -2.911176 -0.775181 21 8 0 -1.568929 1.267785 -1.666346 22 8 0 4.326729 -0.957571 0.798734 23 1 0 3.502094 -0.327583 -1.007643 24 1 0 3.347406 -2.044267 -0.598591 25 1 0 0.314278 0.122603 2.318996 26 1 0 2.500610 1.021946 1.489641 27 1 0 0.961412 -2.135333 -0.966645 28 1 0 -0.519443 -1.588099 0.993460 29 1 0 -1.599435 -1.118010 -1.784534 30 1 0 -0.539632 2.449993 -0.336796 31 1 0 -3.756620 -1.556200 -0.515168 32 1 0 -2.184520 1.435883 1.659206 33 1 0 -4.452031 1.011784 1.725038 34 1 0 -5.107085 -0.317304 0.857013 35 1 0 0.676700 2.325988 2.703267 36 1 0 2.667538 -1.653073 1.967333 37 1 0 -1.743697 -3.229180 -1.670848 38 1 0 -1.149073 1.543334 -2.492498 39 1 0 4.622629 -0.050883 0.876950 40 1 0 2.673978 2.406891 -3.113248 41 6 0 3.687666 2.705339 -3.418012 42 17 0 3.681350 2.950139 -5.174376 43 17 0 4.840128 1.431044 -2.982294 44 17 0 4.085016 4.212140 -2.571586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.596518 0.000000 3 C 6.536233 3.544994 0.000000 4 C 2.434505 2.525087 4.366900 0.000000 5 C 3.661906 2.937853 3.883614 1.531245 0.000000 6 C 4.875950 2.411826 2.545219 2.480125 1.539677 7 C 5.090379 2.905536 1.524808 2.955374 2.511598 8 C 4.254487 2.443636 2.513407 2.474849 2.896909 9 C 2.782673 2.959185 3.855105 1.527203 2.465216 10 C 2.483653 3.731198 5.036778 2.527544 3.836664 11 C 3.253090 1.545670 4.605147 1.525929 2.455178 12 N 1.328344 4.561876 6.252044 2.783960 4.163037 13 N 1.325078 3.822030 5.754012 1.456483 2.447232 14 N 1.334483 5.789447 7.841695 3.648428 4.723728 15 O 5.260519 1.463516 2.931004 2.871201 2.454144 16 O 4.681200 1.482563 2.909009 2.835679 3.419472 17 O 5.466866 1.272827 4.374502 3.651965 4.117408 18 O 4.094945 3.551615 5.006838 2.380941 1.413711 19 O 5.213152 4.188509 2.386881 3.464226 2.858500 20 O 3.499198 4.830697 5.332718 3.725206 4.811999 21 O 3.082628 2.414282 5.595754 2.430172 3.726250 22 O 7.470740 4.653781 1.420986 5.261719 4.406942 23 H 6.803924 3.101661 1.085532 4.550000 4.179328 24 H 6.849763 4.180569 1.090937 4.908193 4.644858 25 H 3.792086 3.891439 4.086127 2.149351 1.091624 26 H 5.755844 3.330981 2.780401 3.425591 2.148595 27 H 4.829495 3.361876 2.714184 3.426706 3.901273 28 H 3.004562 3.903289 4.057789 2.141289 2.624250 29 H 3.048072 3.378420 5.167588 2.898767 4.287661 30 H 3.719535 2.130367 5.196911 2.138816 2.601327 31 H 2.009013 5.418449 7.101624 3.782282 5.166054 32 H 2.020710 4.289782 6.309927 2.111619 2.620476 33 H 2.039725 6.130943 8.261402 3.968565 4.821266 34 H 2.042478 6.522945 8.521313 4.470743 5.623143 35 H 4.909051 4.244340 5.163761 3.218503 1.948064 36 H 6.112996 4.769978 2.347323 4.276457 3.425295 37 H 4.150673 5.127546 5.712126 4.401555 5.561957 38 H 4.036328 2.292030 5.641990 3.177846 4.319417 39 H 7.715319 4.591018 1.953915 5.388702 4.396345 40 H 7.319260 2.802676 4.550749 5.302759 5.388497 41 C 8.381076 3.818635 4.943588 6.289285 6.219503 42 Cl 9.432885 5.056506 6.380581 7.576067 7.742645 43 Cl 8.853467 4.324543 4.013714 6.618318 6.359581 44 Cl 8.957174 4.593716 5.803788 6.806858 6.465321 6 7 8 9 10 6 C 0.000000 7 C 1.543989 0.000000 8 C 2.445315 1.532994 0.000000 9 C 2.894213 2.498828 1.530219 0.000000 10 C 4.333065 3.863641 2.537846 1.516972 0.000000 11 C 2.822444 3.517378 2.894059 2.537671 3.142458 12 N 5.079738 4.921625 3.794495 2.423944 1.465084 13 N 3.778338 4.282246 3.759326 2.426090 2.852535 14 N 6.059732 6.374401 5.588006 4.105212 3.686548 15 O 1.409815 2.413145 2.798707 3.446718 4.624559 16 O 2.772729 2.397122 1.407144 2.429643 3.048117 17 O 3.536106 4.042834 3.534345 4.110691 4.615598 18 O 2.471073 3.793046 4.206632 3.701121 4.892370 19 O 2.440885 1.414644 2.404846 2.824663 4.170182 20 O 5.170557 4.328009 3.063867 2.383826 1.399119 21 O 4.152480 4.572432 3.551884 3.037453 2.921822 22 O 3.078592 2.419960 3.760935 4.905247 6.216508 23 H 2.727193 2.160589 2.808122 4.224796 5.303855 24 H 3.470048 2.137004 2.675685 4.073088 5.040955 25 H 2.153052 2.667699 3.211364 2.632671 4.016870 26 H 1.093311 2.180887 3.418783 3.894452 5.372950 27 H 3.414761 2.162552 1.091690 2.153560 2.703773 28 H 3.203521 2.652162 2.144194 1.091512 2.104631 29 H 4.579272 4.182423 2.711242 2.158572 1.088267 30 H 3.084122 4.151905 3.831197 3.460950 4.141219 31 H 6.066846 5.825531 4.616583 3.334836 2.110392 32 H 4.073419 4.852843 4.553899 3.331011 3.856909 33 H 6.255387 6.772713 6.156683 4.700702 4.515408 34 H 6.906355 7.080096 6.172364 4.693690 3.993499 35 H 2.724620 4.069776 4.771164 4.390257 5.681739 36 H 2.783422 1.917715 3.195953 3.767422 5.125711 37 H 5.784645 4.887015 3.505154 3.097655 1.939595 38 H 4.449357 4.844165 3.822149 3.663071 3.543985 39 H 2.991367 2.818162 4.198752 5.292566 6.660084 40 H 4.372925 4.817764 4.701681 5.653875 6.296405 41 C 5.065838 5.473705 5.538333 6.605809 7.308350 42 Cl 6.675885 6.946873 6.749837 7.799686 8.237008 43 Cl 4.951488 4.987134 5.309198 6.635771 7.471991 44 Cl 5.414151 6.208352 6.543838 7.438057 8.309007 11 12 13 14 15 11 C 0.000000 12 N 3.505078 0.000000 13 N 2.462453 2.304228 0.000000 14 N 4.345513 2.301628 2.301228 0.000000 15 O 2.402089 5.418613 4.218237 6.435405 0.000000 16 O 2.449588 4.253803 4.172519 5.980421 2.362423 17 O 2.341002 5.402078 4.793901 6.566361 2.289681 18 O 2.842314 4.921357 2.770180 4.881096 2.965678 19 O 4.466841 5.071011 4.486832 6.408210 3.658234 20 O 4.471452 2.315948 4.014463 4.536945 5.619399 21 O 1.408090 3.099225 2.852792 4.031307 3.648287 22 O 5.629392 7.327061 6.569426 8.723958 3.683779 23 H 4.419773 6.532409 5.998862 8.111919 2.553615 24 H 5.214753 6.367195 6.244358 8.169204 3.854281 25 H 3.409202 4.273004 2.713148 4.782079 3.368679 26 H 3.779802 6.063158 4.578739 6.866089 2.022642 27 H 3.873488 4.109491 4.563681 6.140252 3.777769 28 H 3.461935 2.731244 2.691114 4.208268 4.102791 29 H 2.953618 2.085810 3.378967 4.186730 4.538417 30 H 1.092470 4.272511 2.749859 4.602897 2.556707 31 H 4.385941 1.005326 3.199887 2.479064 6.365611 32 H 2.883318 3.210322 1.006930 2.502080 4.494330 33 H 4.623543 3.215526 2.525454 1.002593 6.636579 34 H 5.129264 2.528542 3.214991 1.002376 7.271653 35 H 3.738111 5.743894 3.595498 5.637555 3.378282 36 H 5.193401 6.025689 5.309435 7.279984 4.000300 37 H 4.899915 2.868612 4.744288 5.128634 6.063745 38 H 1.883449 3.928900 3.788076 4.963256 3.664112 39 H 5.604129 7.699581 6.702367 8.939784 3.421239 40 H 4.134077 7.227419 6.552205 8.442042 3.021682 41 C 5.184203 8.287641 7.570696 9.513248 3.778305 42 Cl 6.332305 9.218009 8.785312 10.518588 5.360307 43 Cl 5.843878 8.637463 8.028649 10.091853 3.992327 44 Cl 5.715358 9.112443 7.979143 9.989191 4.168947 16 17 18 19 20 16 O 0.000000 17 O 2.269165 0.000000 18 O 4.451022 4.489895 0.000000 19 O 3.627456 5.389054 4.162043 0.000000 20 O 3.828449 5.715336 6.003945 4.342133 0.000000 21 O 2.940064 2.721101 4.087813 5.485650 4.273482 22 O 4.258671 5.473587 5.366979 2.715795 6.470764 23 H 2.644096 3.667994 5.144713 3.330973 5.757491 24 H 3.191321 4.961940 5.882675 2.671872 5.063217 25 H 4.084215 5.120317 2.062085 2.429677 4.752768 26 H 3.764668 4.309537 2.688660 2.745514 6.142172 27 H 2.025850 4.294235 5.253818 2.694680 2.719394 28 H 3.347976 5.112519 3.903351 2.387882 2.475804 29 H 2.696779 4.011485 5.248666 4.787658 2.058086 30 H 3.368386 2.642479 2.404924 5.069358 5.490040 31 H 5.027779 6.157026 5.890375 5.929735 2.528333 32 H 4.892350 5.188296 2.412167 5.033838 5.012178 33 H 6.518919 6.888297 4.698300 6.794471 5.436906 34 H 6.575462 7.253848 5.865394 7.068480 4.628969 35 H 5.105506 5.168485 0.956952 4.276790 6.699622 36 H 4.285156 5.911031 4.580922 0.962403 5.257485 37 H 4.020007 5.848696 6.741237 5.046054 0.956314 38 H 2.871254 2.142013 4.663932 5.924254 4.799042 39 H 4.488931 5.309841 5.139807 3.300446 7.078506 40 H 3.465467 1.908164 5.694364 6.225886 7.234697 41 C 4.376980 3.005707 6.488437 6.854558 8.178731 42 Cl 5.454716 3.997094 8.022956 8.346107 9.055525 43 Cl 4.425647 3.943079 6.883581 6.252075 8.105017 44 Cl 5.519180 3.888450 6.378587 7.503509 9.312393 21 22 23 24 25 21 O 0.000000 22 O 6.766654 0.000000 23 H 5.356712 2.083244 0.000000 24 H 6.023299 2.022993 1.771512 0.000000 25 H 4.554213 4.424673 4.629402 4.733656 0.000000 26 H 5.155758 2.780386 3.010087 3.805185 2.505334 27 H 4.298072 3.978573 3.118446 2.415931 4.038873 28 H 4.041295 4.890897 4.665413 4.206571 2.319189 29 H 2.388915 6.466718 5.220530 5.170652 4.694717 30 H 2.055425 6.048338 4.949800 5.947770 3.633061 31 H 3.753144 8.211287 7.378412 7.121261 5.236704 32 H 3.386223 6.990379 6.523762 6.914571 2.898968 33 H 4.458621 9.044503 8.516429 8.693096 4.884786 34 H 4.625840 9.455696 8.808803 8.750977 5.632236 35 H 5.025551 5.266091 5.366110 6.093772 2.265816 36 H 6.299419 2.145288 3.362125 2.683135 2.968927 37 H 4.500362 6.936073 6.031370 5.336017 5.602550 38 H 0.966816 6.860841 5.228621 6.056078 5.225930 39 H 6.822216 0.956952 2.209944 2.788726 4.546590 40 H 4.625295 5.418007 3.549184 5.156532 6.347868 41 C 5.724220 5.621945 3.878523 5.533866 7.138875 42 Cl 6.534678 7.166921 5.304457 6.781845 8.688081 43 Cl 6.544798 4.501693 2.963504 4.470800 7.092180 44 Cl 6.438616 6.176034 4.836818 6.601470 7.406792 26 27 28 29 30 26 H 0.000000 27 H 4.286127 0.000000 28 H 4.022345 2.516826 0.000000 29 H 5.666569 2.874340 3.017386 0.000000 30 H 3.823384 4.865703 4.251609 3.993716 0.000000 31 H 7.058260 4.774836 3.571595 2.541013 5.141051 32 H 4.706436 5.435584 3.515703 4.327128 2.778146 33 H 6.956633 6.815782 4.770728 4.999042 4.650427 34 H 7.750538 6.592239 4.762352 4.463464 5.472179 35 H 2.549522 5.783831 4.435570 6.097727 3.276709 36 H 2.722459 3.428070 3.333092 5.707000 5.694743 37 H 6.787850 3.001669 3.360131 2.119145 5.956717 38 H 5.426737 4.507213 4.728024 2.790482 2.416713 39 H 2.455466 4.598726 5.368195 6.851010 5.863148 40 H 4.809857 5.307786 6.559188 5.696707 4.247097 41 C 5.322403 6.072378 7.456170 6.726045 5.237284 42 Cl 7.037130 7.138984 8.734098 7.478473 6.439644 43 Cl 5.063488 5.641483 7.324402 7.028533 6.081015 44 Cl 5.401967 7.254182 8.219086 7.832173 5.430177 31 32 33 34 35 31 H 0.000000 32 H 4.018950 0.000000 33 H 3.478026 2.307770 0.000000 34 H 2.289432 3.501223 1.717276 0.000000 35 H 6.714465 3.173158 5.384046 6.621768 0.000000 36 H 6.887816 5.760127 7.605816 7.966295 4.509763 37 H 2.861175 5.748600 6.070659 5.116785 7.473359 38 H 4.507354 4.280227 5.383279 5.508816 5.562551 39 H 8.626459 7.011396 9.175945 9.733381 4.955331 40 H 7.988035 6.879257 8.725557 9.150364 6.150408 41 C 9.055640 7.865890 9.776184 10.235226 6.832268 42 Cl 9.866038 9.132318 10.840250 11.148562 8.454274 43 Cl 9.429444 8.419574 10.424921 10.804816 7.103567 44 Cl 9.949566 8.056940 10.078910 10.805826 6.557306 36 37 38 39 40 36 H 0.000000 37 H 5.931228 0.000000 38 H 6.683833 4.879095 0.000000 39 H 2.752876 7.557973 6.870754 0.000000 40 H 6.503511 7.304907 3.968222 5.075390 0.000000 41 C 7.002739 8.232302 5.059731 5.188219 1.099780 42 Cl 8.556949 8.938110 5.701277 6.819875 2.357576 43 Cl 6.223402 8.172168 6.010245 4.139708 2.379419 44 Cl 7.550613 9.495181 5.875753 5.509519 2.354432 41 42 43 44 41 C 0.000000 42 Cl 1.773353 0.000000 43 Cl 1.772525 2.907858 0.000000 44 Cl 1.773351 2.920635 2.910905 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.299606 -1.338207 0.262540 2 6 0 -0.240950 -0.671727 0.003444 3 6 0 -0.691472 2.788604 -0.621154 4 6 0 2.157751 -0.256657 0.674273 5 6 0 1.673742 0.768160 1.703932 6 6 0 0.334991 1.340032 1.202621 7 6 0 0.577306 2.113849 -0.111303 8 6 0 1.068344 1.062994 -1.113629 9 6 0 2.404339 0.491298 -0.634201 10 6 0 3.077945 -0.381069 -1.676523 11 6 0 1.059045 -1.307793 0.546148 12 7 0 4.178226 -1.109900 -1.040396 13 7 0 3.410785 -0.852683 1.116997 14 7 0 5.338558 -2.043236 0.714599 15 8 0 -0.633624 0.338661 0.986707 16 8 0 0.092747 0.057324 -1.243602 17 8 0 -1.142600 -1.543463 -0.213791 18 8 0 1.575066 0.113367 2.952966 19 8 0 1.575723 3.101934 0.056232 20 8 0 3.621237 0.424831 -2.682949 21 8 0 1.448392 -2.371259 -0.290612 22 8 0 -1.012616 3.914050 0.184723 23 1 0 -1.511032 2.078078 -0.664213 24 1 0 -0.499674 3.169879 -1.625139 25 1 0 2.400001 1.581044 1.762336 26 1 0 -0.059553 2.009264 1.971902 27 1 0 1.203560 1.522115 -2.094807 28 1 0 3.086805 1.320099 -0.437401 29 1 0 2.375646 -1.102389 -2.089802 30 1 0 0.825171 -1.685673 1.544147 31 1 0 4.841827 -1.539622 -1.661404 32 1 0 3.482064 -1.087947 2.093459 33 1 0 5.439833 -2.241993 1.692061 34 1 0 6.058161 -2.363384 0.094571 35 1 0 1.419423 0.765994 3.635323 36 1 0 1.122644 3.882856 0.389548 37 1 0 3.393569 0.062455 -3.538161 38 1 0 0.608750 -2.701495 -0.638001 39 1 0 -1.568743 3.628713 0.909335 40 1 0 -3.001015 -1.110630 -0.207271 41 6 0 -4.054640 -0.802603 -0.140125 42 17 0 -5.006651 -1.878147 -1.180156 43 17 0 -4.220052 0.876734 -0.682630 44 17 0 -4.555712 -0.955733 1.554056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2813073 0.1021637 0.0934062 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3342.3751274771 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3342.3313247003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68303 LenP2D= 139833. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.005740 0.001010 -0.001787 Ang= -0.70 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999860 0.011255 -0.000254 0.012368 Ang= 1.92 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27597267. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 3030 2440. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3011 2969. Error on total polarization charges = 0.01153 SCF Done: E(RwB97XD) = -2614.93918095 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68303 LenP2D= 139833. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162896 0.000087201 0.000164803 2 6 -0.002534962 -0.001124029 0.003509778 3 6 0.000428528 -0.000296218 0.000303191 4 6 -0.000406692 0.000123219 -0.000008679 5 6 -0.000163268 0.000062919 0.000142479 6 6 -0.000349972 -0.000108276 0.000306297 7 6 0.000391712 0.000401181 -0.000358414 8 6 -0.000493977 -0.000017039 0.000401205 9 6 -0.000234946 0.000038158 -0.000073700 10 6 -0.000106439 0.000139681 -0.000006459 11 6 -0.000621670 0.000126138 0.000226981 12 7 -0.000009360 0.000076566 -0.000074286 13 7 -0.000080890 -0.000165519 0.000040781 14 7 -0.000095845 -0.000021984 0.000015511 15 8 -0.000292307 -0.000398320 -0.001550634 16 8 0.000310509 0.001607198 -0.000210530 17 8 0.004377860 -0.000200718 -0.003280006 18 8 -0.000050184 -0.000072966 0.000026970 19 8 -0.000035339 -0.000073054 -0.000022622 20 8 0.000139570 -0.000045768 0.000030598 21 8 -0.000227601 -0.000177009 0.000353818 22 8 -0.000084213 0.000283925 -0.000092300 23 1 0.000472902 0.000779993 -0.001116994 24 1 0.000103214 0.000042717 0.000052184 25 1 0.000043339 0.000114227 0.000008595 26 1 0.000100965 -0.000001844 -0.000248939 27 1 0.000073857 0.000144716 -0.000196118 28 1 -0.000005478 -0.000128202 -0.000147305 29 1 0.000006885 -0.000032313 0.000024482 30 1 0.000154173 -0.000009856 -0.000089841 31 1 -0.000031749 -0.000006635 -0.000009696 32 1 0.000039718 0.000001418 0.000022836 33 1 -0.000036405 -0.000028513 -0.000026140 34 1 0.000039007 0.000042158 0.000006095 35 1 0.000008296 -0.000027416 0.000006306 36 1 -0.000039121 -0.000031460 -0.000002090 37 1 -0.000035758 0.000007585 0.000010657 38 1 0.000456362 0.000189082 0.000207621 39 1 0.000084883 -0.000107643 -0.000007729 40 1 0.002226625 -0.002663721 0.002443356 41 6 -0.002993799 0.001076978 -0.000536563 42 17 0.000532004 0.000646825 0.000227537 43 17 -0.001400323 0.000223407 0.000230915 44 17 0.000176994 -0.000476787 -0.000703951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377860 RMS 0.000837873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986064 RMS 0.000585890 Search for a local minimum. Step number 4 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.42D-04 DEPred=-2.27D-03 R= 1.95D-01 Trust test= 1.95D-01 RLast= 3.53D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00403 0.00487 0.00906 0.01134 Eigenvalues --- 0.01212 0.01255 0.01320 0.01456 0.01494 Eigenvalues --- 0.01503 0.01505 0.01533 0.01640 0.01700 Eigenvalues --- 0.01746 0.02140 0.02554 0.02559 0.02643 Eigenvalues --- 0.02991 0.03132 0.03242 0.03499 0.03799 Eigenvalues --- 0.03937 0.04289 0.04542 0.04783 0.04943 Eigenvalues --- 0.05012 0.05044 0.05097 0.05222 0.05473 Eigenvalues --- 0.05591 0.05646 0.05910 0.05948 0.05963 Eigenvalues --- 0.06062 0.06417 0.06604 0.06758 0.07189 Eigenvalues --- 0.07509 0.07761 0.07947 0.08525 0.09003 Eigenvalues --- 0.09900 0.10876 0.11055 0.11416 0.11929 Eigenvalues --- 0.12363 0.12933 0.12995 0.13807 0.13919 Eigenvalues --- 0.14322 0.15222 0.15520 0.15948 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16097 0.16721 0.18097 0.18610 0.19447 Eigenvalues --- 0.21872 0.22086 0.22128 0.23047 0.24572 Eigenvalues --- 0.24999 0.25144 0.25861 0.26329 0.26426 Eigenvalues --- 0.27164 0.27911 0.28717 0.29003 0.29543 Eigenvalues --- 0.29642 0.29706 0.30047 0.31689 0.32780 Eigenvalues --- 0.34088 0.34372 0.34524 0.34573 0.34613 Eigenvalues --- 0.34616 0.34718 0.35009 0.35120 0.36840 Eigenvalues --- 0.38691 0.39997 0.42267 0.43223 0.43345 Eigenvalues --- 0.43400 0.44465 0.45700 0.46447 0.46757 Eigenvalues --- 0.47288 0.47298 0.53746 0.54981 0.55265 Eigenvalues --- 0.56136 0.56176 0.56279 0.58388 0.59112 Eigenvalues --- 0.76342 RFO step: Lambda=-4.90480990D-04 EMin= 2.31067670D-03 Quartic linear search produced a step of -0.26901. Iteration 1 RMS(Cart)= 0.02843780 RMS(Int)= 0.00075712 Iteration 2 RMS(Cart)= 0.00099516 RMS(Int)= 0.00012028 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00012028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51021 0.00008 0.00004 -0.00004 -0.00000 2.51021 R2 2.50404 -0.00007 -0.00007 0.00012 0.00005 2.50409 R3 2.52181 0.00008 0.00010 -0.00017 -0.00008 2.52173 R4 2.92089 0.00081 0.00041 -0.00033 0.00007 2.92097 R5 2.76564 -0.00168 0.00151 -0.00652 -0.00500 2.76064 R6 2.80164 -0.00213 0.00186 -0.00812 -0.00626 2.79538 R7 2.40529 0.00089 -0.00207 0.00482 0.00275 2.40804 R8 2.88147 0.00114 0.00101 0.00123 0.00224 2.88371 R9 2.68527 -0.00006 0.00006 -0.00036 -0.00030 2.68497 R10 2.05136 0.00142 0.00064 0.00203 0.00268 2.05403 R11 2.06157 -0.00006 -0.00005 -0.00007 -0.00012 2.06145 R12 2.89363 0.00021 -0.00001 0.00031 0.00030 2.89393 R13 2.88600 0.00026 0.00017 0.00035 0.00052 2.88652 R14 2.88359 0.00021 0.00033 0.00242 0.00276 2.88635 R15 2.75235 0.00004 0.00006 -0.00017 -0.00011 2.75224 R16 2.90957 0.00023 0.00002 0.00086 0.00088 2.91045 R17 2.67153 -0.00008 0.00011 -0.00039 -0.00028 2.67125 R18 2.06287 -0.00007 0.00001 -0.00017 -0.00017 2.06270 R19 2.91772 -0.00042 -0.00019 -0.00119 -0.00139 2.91633 R20 2.66417 -0.00077 -0.00084 -0.00054 -0.00138 2.66278 R21 2.06606 -0.00009 0.00010 -0.00042 -0.00032 2.06574 R22 2.89694 0.00028 0.00003 0.00090 0.00092 2.89786 R23 2.67329 0.00005 0.00000 -0.00004 -0.00004 2.67325 R24 2.89169 0.00028 0.00023 0.00060 0.00083 2.89252 R25 2.65912 -0.00079 -0.00107 -0.00015 -0.00123 2.65789 R26 2.06299 -0.00006 0.00008 -0.00029 -0.00021 2.06278 R27 2.86666 -0.00010 -0.00006 0.00015 0.00009 2.86675 R28 2.06266 -0.00005 0.00003 -0.00018 -0.00016 2.06250 R29 2.76861 0.00003 0.00003 0.00005 0.00007 2.76868 R30 2.64395 0.00004 0.00006 -0.00010 -0.00005 2.64391 R31 2.05653 -0.00003 0.00001 -0.00008 -0.00007 2.05646 R32 2.66090 -0.00055 0.00039 -0.00154 -0.00115 2.65976 R33 2.06447 -0.00004 0.00008 -0.00025 -0.00016 2.06431 R34 1.89979 0.00003 -0.00001 0.00006 0.00006 1.89985 R35 1.90282 0.00001 0.00002 -0.00004 -0.00002 1.90280 R36 1.89463 -0.00004 -0.00001 -0.00000 -0.00001 1.89461 R37 1.89422 -0.00005 -0.00001 -0.00006 -0.00007 1.89415 R38 3.60591 -0.00222 0.01586 -0.06503 -0.04917 3.55674 R39 1.80838 0.00000 -0.00002 0.00004 0.00002 1.80840 R40 1.81868 -0.00003 -0.00000 -0.00001 -0.00001 1.81867 R41 1.80717 -0.00001 -0.00000 -0.00000 -0.00001 1.80716 R42 1.82702 0.00007 0.00041 -0.00094 -0.00053 1.82649 R43 1.80838 -0.00007 -0.00001 -0.00008 -0.00010 1.80828 R44 2.07828 -0.00279 -0.00446 0.00653 0.00207 2.08036 R45 3.35115 -0.00014 -0.00093 0.00266 0.00173 3.35288 R46 3.34959 -0.00102 -0.00039 0.00118 0.00080 3.35038 R47 3.35115 -0.00070 -0.00101 0.00176 0.00076 3.35191 A1 2.10393 0.00001 -0.00005 -0.00011 -0.00016 2.10376 A2 2.08773 -0.00012 -0.00003 -0.00020 -0.00023 2.08750 A3 2.09135 0.00010 0.00008 0.00031 0.00039 2.09175 A4 1.84821 0.00018 -0.00056 0.00154 0.00098 1.84919 A5 1.88430 0.00039 -0.00005 0.00274 0.00269 1.88699 A6 1.95398 0.00286 0.00495 0.01052 0.01551 1.96949 A7 1.86086 0.00029 -0.00032 0.00342 0.00308 1.86395 A8 1.97951 -0.00183 -0.00194 -0.00988 -0.01184 1.96767 A9 1.93122 -0.00183 -0.00220 -0.00776 -0.01001 1.92121 A10 1.92720 -0.00003 -0.00005 -0.00035 -0.00040 1.92680 A11 1.93032 0.00031 0.00054 0.00137 0.00191 1.93224 A12 1.89240 0.00002 0.00019 -0.00034 -0.00015 1.89225 A13 1.95010 -0.00020 -0.00048 -0.00002 -0.00050 1.94960 A14 1.85965 -0.00000 -0.00018 -0.00015 -0.00033 1.85932 A15 1.90179 -0.00010 -0.00002 -0.00060 -0.00062 1.90117 A16 1.87484 0.00023 -0.00042 -0.00269 -0.00312 1.87172 A17 1.86492 -0.00020 0.00029 0.00049 0.00078 1.86570 A18 1.91922 -0.00009 0.00008 -0.00051 -0.00043 1.91879 A19 1.96242 -0.00023 0.00055 0.00049 0.00105 1.96346 A20 1.89858 -0.00003 -0.00012 0.00012 0.00000 1.89858 A21 1.94236 0.00032 -0.00039 0.00191 0.00152 1.94388 A22 1.88019 -0.00019 0.00003 0.00045 0.00047 1.88066 A23 1.88197 -0.00003 -0.00004 -0.00035 -0.00038 1.88159 A24 1.90081 0.00017 0.00021 0.00013 0.00034 1.90115 A25 1.98123 0.00012 -0.00000 0.00005 0.00005 1.98128 A26 1.89581 0.00002 -0.00005 0.00012 0.00007 1.89587 A27 1.92205 -0.00009 -0.00012 -0.00038 -0.00051 1.92154 A28 1.90368 0.00043 0.00079 0.00483 0.00562 1.90930 A29 1.96431 0.00046 0.00031 -0.00016 0.00016 1.96447 A30 1.88813 0.00003 -0.00008 0.00205 0.00197 1.89010 A31 1.91079 -0.00088 -0.00099 -0.00541 -0.00641 1.90437 A32 1.92691 -0.00005 -0.00008 -0.00015 -0.00025 1.92667 A33 1.86983 0.00001 0.00004 -0.00120 -0.00116 1.86868 A34 1.95599 -0.00027 -0.00089 -0.00227 -0.00315 1.95284 A35 1.92970 0.00024 0.00011 -0.00016 -0.00005 1.92965 A36 1.89418 0.00028 0.00055 0.00149 0.00203 1.89622 A37 1.83706 -0.00005 0.00018 -0.00092 -0.00076 1.83629 A38 1.93911 -0.00002 0.00037 0.00053 0.00090 1.94001 A39 1.90727 -0.00019 -0.00034 0.00134 0.00101 1.90828 A40 1.90806 0.00035 0.00129 0.00434 0.00563 1.91370 A41 1.90522 -0.00078 -0.00053 -0.00418 -0.00472 1.90050 A42 1.91668 0.00010 -0.00037 0.00113 0.00075 1.91743 A43 1.94684 0.00040 -0.00079 -0.00050 -0.00129 1.94555 A44 1.90771 0.00008 0.00001 0.00152 0.00153 1.90923 A45 1.87908 -0.00015 0.00036 -0.00239 -0.00203 1.87705 A46 1.88645 -0.00022 0.00009 0.00062 0.00070 1.88715 A47 1.95924 -0.00000 -0.00067 0.00055 -0.00011 1.95913 A48 1.89479 0.00014 0.00039 0.00028 0.00067 1.89546 A49 1.96845 0.00019 -0.00055 0.00084 0.00029 1.96875 A50 1.89515 0.00001 0.00062 -0.00139 -0.00077 1.89438 A51 1.85762 -0.00010 0.00021 -0.00102 -0.00081 1.85681 A52 1.89782 -0.00003 0.00003 0.00008 0.00011 1.89793 A53 1.91287 -0.00012 0.00010 -0.00079 -0.00069 1.91218 A54 1.93429 0.00006 -0.00018 0.00054 0.00036 1.93465 A55 1.88310 0.00011 0.00001 0.00020 0.00021 1.88331 A56 1.89632 -0.00002 -0.00001 0.00009 0.00008 1.89640 A57 1.93821 0.00001 0.00005 -0.00011 -0.00006 1.93815 A58 1.93007 -0.00040 -0.00046 -0.00329 -0.00375 1.92631 A59 1.91209 0.00004 -0.00026 0.00137 0.00112 1.91321 A60 1.85776 0.00008 0.00016 -0.00015 0.00002 1.85777 A61 1.95095 0.00019 0.00084 -0.00024 0.00060 1.95155 A62 1.89200 0.00015 -0.00040 0.00197 0.00157 1.89357 A63 1.91859 -0.00008 0.00008 0.00035 0.00042 1.91901 A64 2.18954 0.00002 -0.00007 0.00031 0.00024 2.18978 A65 2.06249 -0.00002 -0.00005 0.00007 0.00002 2.06251 A66 2.02657 -0.00001 0.00009 -0.00023 -0.00014 2.02643 A67 2.13058 0.00001 -0.00029 0.00041 0.00012 2.13070 A68 2.08545 0.00002 -0.00003 0.00052 0.00049 2.08594 A69 2.03900 -0.00002 -0.00002 -0.00016 -0.00018 2.03882 A70 2.11022 0.00005 0.00003 0.00024 0.00027 2.11049 A71 2.11544 -0.00002 -0.00007 0.00000 -0.00006 2.11538 A72 2.05694 -0.00003 0.00003 -0.00022 -0.00019 2.05675 A73 1.99207 0.00016 0.00025 -0.00014 0.00011 1.99218 A74 2.01508 0.00014 0.00025 -0.00100 -0.00075 2.01433 A75 2.13410 -0.00293 -0.01029 -0.00872 -0.01901 2.11509 A76 1.90230 -0.00005 -0.00016 0.00023 0.00007 1.90237 A77 1.84992 0.00006 -0.00010 0.00066 0.00057 1.85049 A78 1.90983 -0.00001 -0.00006 0.00011 0.00005 1.90987 A79 1.80427 -0.00096 -0.00041 -0.00217 -0.00257 1.80170 A80 1.90140 0.00014 -0.00004 0.00088 0.00084 1.90224 A81 1.88456 0.00209 0.00029 0.00646 0.00691 1.89146 A82 1.91354 -0.00299 -0.00531 -0.00577 -0.01150 1.90204 A83 1.88057 0.00113 0.00017 0.00220 0.00258 1.88315 A84 1.92306 0.00062 0.00342 -0.00115 0.00182 1.92488 A85 1.93503 -0.00106 -0.00135 0.00074 0.00029 1.93532 A86 1.92606 0.00021 0.00255 -0.00231 -0.00019 1.92588 A87 3.09118 0.00141 0.08763 -0.01534 0.07194 3.16312 A88 3.20634 -0.00005 0.00452 -0.00399 0.00039 3.20673 D1 -0.04570 0.00003 -0.00011 0.00127 0.00116 -0.04454 D2 -3.08023 0.00003 0.00032 -0.00060 -0.00027 -3.08050 D3 3.11603 -0.00001 -0.00012 0.00131 0.00120 3.11723 D4 0.08151 -0.00001 0.00032 -0.00055 -0.00024 0.08127 D5 0.18754 -0.00006 0.00064 -0.00107 -0.00043 0.18711 D6 3.06833 -0.00006 -0.00090 0.00240 0.00151 3.06984 D7 -2.97424 -0.00002 0.00064 -0.00112 -0.00047 -2.97471 D8 -0.09345 -0.00002 -0.00090 0.00236 0.00146 -0.09198 D9 -3.12095 0.00002 -0.00028 0.00049 0.00021 -3.12074 D10 0.05827 0.00001 -0.00005 -0.00016 -0.00022 0.05805 D11 0.04064 -0.00001 -0.00029 0.00054 0.00025 0.04089 D12 -3.06333 -0.00003 -0.00006 -0.00012 -0.00017 -3.06350 D13 -1.06645 -0.00037 -0.00037 -0.00321 -0.00358 -1.07003 D14 3.05874 -0.00037 -0.00095 -0.00163 -0.00257 3.05617 D15 0.98510 -0.00035 -0.00100 -0.00269 -0.00368 0.98142 D16 0.92126 0.00023 -0.00103 0.00270 0.00166 0.92292 D17 -1.23673 0.00023 -0.00160 0.00428 0.00267 -1.23406 D18 2.97281 0.00025 -0.00165 0.00322 0.00156 2.97437 D19 3.05115 0.00002 -0.00065 0.00153 0.00088 3.05203 D20 0.89316 0.00002 -0.00122 0.00311 0.00189 0.89505 D21 -1.18048 0.00004 -0.00127 0.00205 0.00078 -1.17970 D22 1.03070 0.00008 0.00031 0.00440 0.00471 1.03541 D23 -0.97313 -0.00057 0.00077 -0.00097 -0.00021 -0.97334 D24 -3.10296 0.00266 0.00492 0.01253 0.01744 -3.08552 D25 -1.01388 -0.00008 -0.00056 -0.00500 -0.00556 -1.01944 D26 0.96540 0.00045 -0.00139 -0.00030 -0.00167 0.96373 D27 3.12544 -0.00273 -0.00528 -0.01496 -0.02023 3.10521 D28 2.70805 -0.00008 0.00674 -0.01123 -0.00450 2.70355 D29 0.61783 -0.00110 0.00524 -0.01387 -0.00855 0.60928 D30 -1.47233 0.00108 0.00849 -0.00599 0.00241 -1.46991 D31 1.27611 -0.00006 -0.00128 -0.00592 -0.00719 1.26892 D32 -2.96350 -0.00014 -0.00154 -0.00859 -0.01015 -2.97365 D33 -0.87183 -0.00005 -0.00154 -0.00612 -0.00766 -0.87950 D34 -0.89152 -0.00000 -0.00100 -0.00662 -0.00761 -0.89913 D35 1.15205 -0.00008 -0.00127 -0.00929 -0.01057 1.14148 D36 -3.03947 0.00000 -0.00127 -0.00682 -0.00809 -3.04755 D37 -2.97575 -0.00007 -0.00141 -0.00649 -0.00789 -2.98365 D38 -0.93218 -0.00014 -0.00168 -0.00916 -0.01085 -0.94304 D39 1.15949 -0.00006 -0.00168 -0.00669 -0.00837 1.15112 D40 -1.55406 -0.00012 0.00259 -0.00728 -0.00469 -1.55876 D41 0.60216 0.00011 0.00291 -0.00578 -0.00287 0.59928 D42 2.67752 -0.00013 0.00250 -0.00661 -0.00411 2.67341 D43 1.10075 -0.00009 0.00076 0.00110 0.00185 1.10260 D44 -3.03782 -0.00008 0.00074 0.00122 0.00196 -3.03586 D45 -0.95239 -0.00011 0.00069 0.00064 0.00133 -0.95106 D46 -1.00875 0.00016 0.00017 0.00171 0.00188 -1.00688 D47 1.13586 0.00018 0.00015 0.00183 0.00199 1.13785 D48 -3.06189 0.00015 0.00010 0.00125 0.00135 -3.06054 D49 -3.11898 -0.00005 0.00042 -0.00060 -0.00019 -3.11917 D50 -0.97437 -0.00003 0.00040 -0.00048 -0.00008 -0.97444 D51 1.11106 -0.00007 0.00035 -0.00106 -0.00071 1.11035 D52 -1.10387 0.00010 -0.00002 -0.00146 -0.00148 -1.10535 D53 2.99734 0.00003 0.00108 -0.00336 -0.00228 2.99506 D54 0.94867 0.00006 0.00098 -0.00262 -0.00164 0.94703 D55 0.94300 -0.00012 0.00039 -0.00228 -0.00188 0.94111 D56 -1.23897 -0.00020 0.00149 -0.00418 -0.00269 -1.24166 D57 2.99554 -0.00016 0.00139 -0.00343 -0.00205 2.99349 D58 3.10255 0.00010 0.00019 0.00059 0.00078 3.10333 D59 0.92058 0.00002 0.00129 -0.00131 -0.00002 0.92056 D60 -1.12809 0.00006 0.00118 -0.00057 0.00061 -1.12747 D61 1.09914 0.00010 0.00062 -0.00054 0.00007 1.09921 D62 -3.04863 0.00000 0.00055 -0.00129 -0.00074 -3.04937 D63 -0.93127 0.00013 0.00091 0.00032 0.00122 -0.93004 D64 -0.95363 0.00007 0.00063 0.00216 0.00279 -0.95083 D65 1.18179 -0.00002 0.00056 0.00141 0.00198 1.18377 D66 -2.98403 0.00011 0.00092 0.00302 0.00395 -2.98008 D67 -3.08862 0.00005 0.00067 0.00025 0.00091 -3.08770 D68 -0.95320 -0.00004 0.00060 -0.00050 0.00010 -0.95310 D69 1.16416 0.00008 0.00096 0.00111 0.00207 1.16623 D70 -2.67013 -0.00013 -0.00078 0.00465 0.00388 -2.66625 D71 0.72571 -0.00014 0.00072 0.00117 0.00190 0.72761 D72 -0.62139 0.00007 -0.00131 0.00118 -0.00013 -0.62152 D73 2.77445 0.00006 0.00019 -0.00230 -0.00211 2.77235 D74 1.55006 -0.00003 -0.00095 0.00318 0.00223 1.55229 D75 -1.33728 -0.00004 0.00055 -0.00030 0.00026 -1.33703 D76 -1.12776 0.00011 -0.00018 0.00049 0.00032 -1.12744 D77 0.99645 -0.00040 -0.00069 -0.00310 -0.00378 0.99266 D78 3.05892 -0.00009 -0.00051 -0.00334 -0.00385 3.05507 D79 3.07293 0.00021 -0.00015 0.00059 0.00045 3.07338 D80 -1.08604 -0.00030 -0.00065 -0.00300 -0.00365 -1.08970 D81 0.97642 -0.00000 -0.00047 -0.00324 -0.00372 0.97271 D82 0.92861 0.00022 0.00005 0.00096 0.00102 0.92963 D83 3.05282 -0.00029 -0.00045 -0.00263 -0.00308 3.04974 D84 -1.16790 0.00001 -0.00027 -0.00287 -0.00314 -1.17104 D85 2.97494 0.00010 0.00009 -0.00060 -0.00051 2.97443 D86 -1.22678 -0.00008 0.00010 -0.00024 -0.00015 -1.22692 D87 0.90303 -0.00003 -0.00006 -0.00034 -0.00040 0.90263 D88 -3.07575 -0.00016 -0.00208 -0.00974 -0.01182 -3.08758 D89 1.10905 -0.00027 -0.00183 -0.00772 -0.00955 1.09950 D90 -0.95338 -0.00000 -0.00172 -0.00904 -0.01078 -0.96416 D91 1.05110 -0.00044 -0.00233 -0.00919 -0.01150 1.03960 D92 -1.04728 -0.00055 -0.00208 -0.00717 -0.00923 -1.05651 D93 -3.10972 -0.00028 -0.00197 -0.00849 -0.01045 -3.12017 D94 -1.00331 0.00011 -0.00173 -0.00435 -0.00608 -1.00939 D95 -3.10169 -0.00000 -0.00148 -0.00233 -0.00381 -3.10550 D96 1.11906 0.00026 -0.00138 -0.00366 -0.00504 1.11402 D97 -1.03847 0.00018 0.00030 0.00017 0.00048 -1.03799 D98 1.08170 0.00042 0.00081 0.00241 0.00322 1.08492 D99 -3.11167 -0.00012 0.00019 -0.00149 -0.00129 -3.11296 D100 3.05643 0.00053 0.00319 0.01118 0.01438 3.07081 D101 -1.09282 0.00075 0.00269 0.01066 0.01334 -1.07948 D102 0.96349 0.00016 0.00260 0.00594 0.00854 0.97203 D103 -1.11112 0.00031 0.00229 0.00782 0.01012 -1.10100 D104 1.02282 0.00053 0.00179 0.00730 0.00907 1.03189 D105 3.07914 -0.00006 0.00170 0.00258 0.00427 3.08341 D106 0.97264 0.00017 0.00265 0.00861 0.01127 0.98391 D107 3.10657 0.00038 0.00215 0.00809 0.01023 3.11680 D108 -1.12030 -0.00020 0.00206 0.00337 0.00543 -1.11487 D109 0.65552 -0.00018 -0.00064 -0.00027 -0.00092 0.65460 D110 -1.50257 -0.00002 -0.00015 0.00121 0.00106 -1.50151 D111 2.76113 0.00017 -0.00037 0.00123 0.00086 2.76199 D112 1.13470 -0.00029 -0.00108 -0.00065 -0.00174 1.13296 D113 -2.97200 -0.00032 -0.00225 0.00109 -0.00117 -2.97317 D114 -0.91762 -0.00033 -0.00192 -0.00057 -0.00250 -0.92012 D115 -0.97408 0.00021 -0.00077 0.00201 0.00124 -0.97284 D116 1.20240 0.00017 -0.00194 0.00376 0.00181 1.20422 D117 -3.02640 0.00016 -0.00161 0.00209 0.00049 -3.02591 D118 -3.05005 0.00009 -0.00073 0.00431 0.00358 -3.04647 D119 -0.87356 0.00006 -0.00190 0.00605 0.00415 -0.86941 D120 1.18082 0.00005 -0.00157 0.00439 0.00282 1.18364 D121 -1.04774 -0.00022 0.00018 -0.00129 -0.00110 -1.04884 D122 1.06270 -0.00005 0.00094 0.00103 0.00197 1.06467 D123 -3.12756 0.00018 0.00071 0.00108 0.00178 -3.12578 D124 -0.79135 -0.00005 -0.00079 0.00137 0.00058 -0.79077 D125 -2.84597 -0.00010 -0.00088 0.00154 0.00065 -2.84532 D126 1.29193 -0.00007 -0.00090 0.00186 0.00096 1.29289 D127 -2.92749 0.00010 0.00001 -0.00049 -0.00048 -2.92797 D128 1.30106 0.00005 -0.00008 -0.00033 -0.00040 1.30066 D129 -0.84421 0.00009 -0.00009 -0.00001 -0.00010 -0.84431 D130 1.27935 0.00005 -0.00057 0.00139 0.00082 1.28017 D131 -0.77527 0.00000 -0.00066 0.00155 0.00089 -0.77438 D132 -2.92055 0.00004 -0.00067 0.00187 0.00120 -2.91935 D133 0.36411 0.00006 0.00034 -0.00141 -0.00107 0.36304 D134 -2.88259 0.00005 -0.00009 0.00044 0.00034 -2.88224 D135 2.43754 -0.00004 0.00049 -0.00220 -0.00171 2.43582 D136 -0.80916 -0.00005 0.00005 -0.00035 -0.00030 -0.80946 D137 -1.74273 0.00002 0.00055 -0.00217 -0.00162 -1.74435 D138 1.29376 0.00001 0.00012 -0.00032 -0.00020 1.29356 D139 -2.33553 -0.00003 0.00064 -0.00177 -0.00113 -2.33666 D140 1.88386 0.00001 0.00054 -0.00154 -0.00100 1.88286 D141 -0.19258 -0.00003 0.00051 -0.00170 -0.00119 -0.19377 D142 -0.52463 -0.00019 0.00397 -0.01102 -0.00705 -0.53168 D143 -2.67030 0.00016 0.00417 -0.00763 -0.00346 -2.67376 D144 1.51098 -0.00011 0.00407 -0.01020 -0.00613 1.50485 D145 2.66600 0.00028 0.01257 0.07431 0.08800 2.75399 D146 0.55253 0.00000 0.00448 0.07686 0.08133 0.63386 D147 -1.51577 0.00038 -0.01439 0.08380 0.06830 -1.44747 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.217627 0.001800 NO RMS Displacement 0.028404 0.001200 NO Predicted change in Energy=-3.719971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094446 -0.067058 0.658784 2 6 0 0.824573 1.189994 -1.389242 3 6 0 3.318803 -1.008615 -0.218194 4 6 0 -0.730345 0.481935 0.467250 5 6 0 0.354651 0.838333 1.487526 6 6 0 1.720489 0.692345 0.790957 7 6 0 1.945867 -0.785969 0.409606 8 6 0 0.834671 -1.116486 -0.594173 9 6 0 -0.529883 -0.983673 0.086460 10 6 0 -1.666258 -1.516346 -0.765751 11 6 0 -0.549292 1.424530 -0.720882 12 7 0 -2.937423 -1.087821 -0.176609 13 7 0 -2.047654 0.633949 1.069543 14 7 0 -4.314618 0.238399 1.104447 15 8 0 1.824541 1.488541 -0.366956 16 8 0 0.945894 -0.251634 -1.697751 17 8 0 0.983048 1.879064 -2.449366 18 8 0 0.096302 2.147537 1.953785 19 8 0 1.822873 -1.628985 1.538923 20 8 0 -1.639678 -2.915178 -0.760656 21 8 0 -1.572054 1.266178 -1.674762 22 8 0 4.335766 -0.917653 0.769864 23 1 0 3.486656 -0.309469 -1.033348 24 1 0 3.357467 -2.025695 -0.610699 25 1 0 0.308273 0.129178 2.316018 26 1 0 2.496458 1.029691 1.483074 27 1 0 0.958505 -2.136791 -0.961848 28 1 0 -0.522343 -1.582554 0.998876 29 1 0 -1.604372 -1.127953 -1.780427 30 1 0 -0.541337 2.451990 -0.349985 31 1 0 -3.760261 -1.561394 -0.507379 32 1 0 -2.189904 1.442305 1.652818 33 1 0 -4.458183 1.015543 1.721387 34 1 0 -5.111284 -0.318533 0.859836 35 1 0 0.670259 2.332519 2.696844 36 1 0 2.689961 -1.642205 1.956287 37 1 0 -1.746464 -3.238604 -1.654256 38 1 0 -1.150151 1.542295 -2.499353 39 1 0 4.623598 -0.007585 0.837598 40 1 0 2.701029 2.342008 -3.063121 41 6 0 3.700321 2.674462 -3.383776 42 17 0 3.641230 3.027915 -5.121478 43 17 0 4.869774 1.382149 -3.058736 44 17 0 4.114596 4.128625 -2.456423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.597096 0.000000 3 C 6.541054 3.525113 0.000000 4 C 2.434553 2.523030 4.368887 0.000000 5 C 3.660985 2.936032 3.886759 1.531404 0.000000 6 C 4.876245 2.409063 2.542884 2.481058 1.540142 7 C 5.097419 2.897859 1.525994 2.961927 2.516394 8 C 4.255486 2.439690 2.514738 2.476053 2.895721 9 C 2.782934 2.955854 3.860806 1.527479 2.462740 10 C 2.483839 3.730584 5.040679 2.527716 3.834819 11 C 3.256704 1.545708 4.597287 1.527391 2.457194 12 N 1.328343 4.561966 6.256866 2.783861 4.161390 13 N 1.325106 3.821582 5.758050 1.456423 2.446947 14 N 1.334443 5.790967 7.846881 3.648608 4.723213 15 O 5.260082 1.460868 2.913887 2.869948 2.454068 16 O 4.680990 1.479253 2.897034 2.834630 3.418125 17 O 5.483971 1.274282 4.332732 3.659827 4.120330 18 O 4.094182 3.552900 5.006327 2.380622 1.413562 19 O 5.233955 4.185379 2.389587 3.481866 2.871581 20 O 3.498993 4.829088 5.340017 3.724919 4.808380 21 O 3.088791 2.414777 5.587196 2.431405 3.727641 22 O 7.479566 4.629513 1.420826 5.264589 4.409966 23 H 6.799484 3.075994 1.086948 4.545461 4.181113 24 H 6.861124 4.166814 1.090874 4.915321 4.649958 25 H 3.789911 3.888553 4.096352 2.149676 1.091536 26 H 5.756780 3.327325 2.779435 3.426980 2.150343 27 H 4.830803 3.356799 2.719707 3.428157 3.900696 28 H 3.004680 3.899271 4.070021 2.141962 2.620799 29 H 3.048863 3.380189 5.166475 2.899606 4.287606 30 H 3.725799 2.130352 5.185927 2.141195 2.604444 31 H 2.009051 5.419273 7.106500 3.782259 5.164381 32 H 2.021009 4.290089 6.312967 2.111444 2.620470 33 H 2.039835 6.133022 8.266844 3.969178 4.821770 34 H 2.042376 6.524447 8.526707 4.470739 5.622169 35 H 4.907612 4.245617 5.164824 3.218298 1.947986 36 H 6.133837 4.763778 2.350584 4.292748 3.438964 37 H 4.150411 5.127665 5.717696 4.401783 5.559396 38 H 4.042787 2.292596 5.628710 3.178260 4.319166 39 H 7.720344 4.563508 1.954290 5.389016 4.400215 40 H 7.296828 2.765881 4.438686 5.262863 5.336189 41 C 8.368218 3.801545 4.871501 6.266449 6.188252 42 Cl 9.399979 5.024052 6.359223 7.538339 7.699013 43 Cl 8.907803 4.380387 4.023673 6.678645 6.430441 44 Cl 8.903850 4.538577 5.659875 6.731988 6.365370 6 7 8 9 10 6 C 0.000000 7 C 1.543255 0.000000 8 C 2.444407 1.533483 0.000000 9 C 2.893014 2.504565 1.530656 0.000000 10 C 4.332633 3.868121 2.538498 1.517020 0.000000 11 C 2.823767 3.519961 2.896233 2.540003 3.146169 12 N 5.079501 4.927605 3.795244 2.424109 1.465122 13 N 3.778878 4.289509 3.760288 2.426269 2.852636 14 N 6.060269 6.381677 5.588935 4.105360 3.686540 15 O 1.409084 2.406484 2.796004 3.443943 4.623209 16 O 2.772140 2.392992 1.406493 2.428416 3.048189 17 O 3.528712 4.025312 3.526624 4.112740 4.624088 18 O 2.471384 3.796161 4.206081 3.699120 4.891475 19 O 2.441006 1.414624 2.406095 2.839285 4.183090 20 O 5.168409 4.331187 3.063563 2.383268 1.399094 21 O 4.153300 4.575114 3.554868 3.041357 2.928757 22 O 3.071190 2.420484 3.762685 4.913852 6.224214 23 H 2.729663 2.164070 2.806631 4.223874 5.299121 24 H 3.468728 2.137886 2.681685 4.084523 5.051860 25 H 2.153445 2.674624 3.209047 2.629044 4.012956 26 H 1.093140 2.179933 3.417977 3.893958 5.372869 27 H 3.414228 2.163444 1.091578 2.154978 2.704217 28 H 3.201358 2.659671 2.143947 1.091430 2.104004 29 H 4.580415 4.185379 2.712243 2.158844 1.088231 30 H 3.084471 4.153016 3.832368 3.463293 4.145600 31 H 6.066600 5.831127 4.617237 3.334928 2.110363 32 H 4.073871 4.859567 4.554606 3.330844 3.857110 33 H 6.256689 6.780713 6.158057 4.701212 4.515657 34 H 6.906501 7.086931 6.172945 4.693587 3.993181 35 H 2.724988 4.072297 4.770058 4.387661 5.680020 36 H 2.783521 1.918081 3.197393 3.781178 5.138284 37 H 5.783700 4.889606 3.505627 3.097560 1.939600 38 H 4.448498 4.844397 3.826009 3.667652 3.553453 39 H 2.986656 2.821224 4.199476 5.298615 6.664036 40 H 4.305434 4.734379 4.641140 5.605248 6.264024 41 C 5.027615 5.426089 5.510456 6.581726 7.295005 42 Cl 6.640859 6.929131 6.749024 7.785475 8.233595 43 Cl 5.021350 5.027859 5.347832 6.681741 7.508580 44 Cl 5.299551 6.088575 6.460423 7.360232 8.254837 11 12 13 14 15 11 C 0.000000 12 N 3.508748 0.000000 13 N 2.464899 2.304144 0.000000 14 N 4.349300 2.301441 2.301479 0.000000 15 O 2.400926 5.417581 4.217553 6.435616 0.000000 16 O 2.449363 4.253614 4.171750 5.980421 2.360349 17 O 2.354214 5.416450 4.808137 6.586853 2.279704 18 O 2.844886 4.920326 2.769364 4.880819 2.967647 19 O 4.478598 5.088844 4.508011 6.429984 3.653950 20 O 4.474773 2.316136 4.014023 4.536404 5.616811 21 O 1.407482 3.106446 2.856067 4.037572 3.646459 22 O 5.618891 7.336488 6.576118 8.733702 3.659014 23 H 4.403778 6.527529 5.995062 8.107417 2.537625 24 H 5.213344 6.379160 6.253978 8.180998 3.841761 25 H 3.411175 4.269522 2.712726 4.780267 3.368277 26 H 3.780200 6.063454 4.580019 6.867333 2.021046 27 H 3.874858 4.110377 4.565144 6.141411 3.774513 28 H 3.464224 2.731142 2.691551 4.208130 4.099389 29 H 2.958209 2.085873 3.379811 4.187463 4.538876 30 H 1.092384 4.278032 2.754873 4.610098 2.554585 31 H 4.389949 1.005356 3.199880 2.478820 6.364891 32 H 2.885547 3.210472 1.006919 2.502900 4.494152 33 H 4.627243 3.215469 2.526097 1.002586 6.637585 34 H 5.133100 2.528180 3.215126 1.002340 7.271603 35 H 3.740668 5.742023 3.594481 5.636494 3.381055 36 H 5.202389 6.043512 5.330308 7.302494 3.993492 37 H 4.904001 2.868395 4.744098 5.127905 6.062600 38 H 1.880920 3.937892 3.790465 4.970047 3.660437 39 H 5.589150 7.704841 6.706039 8.945581 3.394711 40 H 4.110040 7.203320 6.522757 8.426927 2.960733 41 C 5.168418 8.276494 7.552149 9.503568 3.745152 42 Cl 6.284628 9.201613 8.742037 10.480413 5.317472 43 Cl 5.902002 8.680999 8.090321 10.148562 4.065765 44 Cl 5.663575 9.063103 7.913186 9.943103 4.071887 16 17 18 19 20 16 O 0.000000 17 O 2.259686 0.000000 18 O 4.451016 4.499571 0.000000 19 O 3.625223 5.377561 4.173162 0.000000 20 O 3.828550 5.719720 6.001075 4.351048 0.000000 21 O 2.940127 2.739378 4.089812 5.498661 4.280643 22 O 4.245461 5.424554 5.363778 2.722513 6.483713 23 H 2.626832 3.614254 5.143379 3.335547 5.757030 24 H 3.185067 4.926022 5.884526 2.670811 5.077905 25 H 4.081901 5.121162 2.061532 2.447249 4.746424 26 H 3.763467 4.298363 2.689219 2.743246 6.140354 27 H 2.023741 4.282569 5.253549 2.694226 2.719728 28 H 3.346470 5.112668 3.899763 2.407041 2.473920 29 H 2.697893 4.022981 5.250283 4.797408 2.057997 30 H 3.367182 2.656952 2.409695 5.080534 5.493770 31 H 5.027957 6.173090 5.889530 5.946705 2.528587 32 H 4.891725 5.204450 2.411363 5.054521 5.011514 33 H 6.519225 6.909982 4.698803 6.817513 5.436458 34 H 6.575343 7.274692 5.864911 7.089498 4.628241 35 H 5.105515 5.175609 0.956964 4.285185 6.695404 36 H 4.281056 5.892593 4.592300 0.962397 5.267638 37 H 4.021526 5.854312 6.739752 5.052468 0.956309 38 H 2.873004 2.160197 4.663733 5.933259 4.809550 39 H 4.473596 5.255205 5.136811 3.311322 7.087817 40 H 3.416389 1.882145 5.656127 6.141560 7.195908 41 C 4.357934 2.981502 6.461901 6.802752 8.163359 42 Cl 5.453639 3.940301 7.962470 8.327909 9.067806 43 Cl 4.462999 3.965462 6.963995 6.284028 8.131492 44 Cl 5.459205 3.855796 6.286600 7.373253 9.252159 21 22 23 24 25 21 O 0.000000 22 O 6.756305 0.000000 23 H 5.337099 2.083854 0.000000 24 H 6.022361 2.022569 1.772217 0.000000 25 H 4.555735 4.439274 4.638187 4.744126 0.000000 26 H 5.155642 2.771980 3.017651 3.802710 2.508561 27 H 4.300253 3.986354 3.120219 2.427069 4.037552 28 H 4.045430 4.908744 4.671483 4.223746 2.314047 29 H 2.396680 6.467879 5.210242 5.176297 4.692489 30 H 2.055131 6.032801 4.931265 5.942921 3.636601 31 H 3.761143 8.221399 7.373043 7.133603 5.232835 32 H 3.389033 6.995240 6.519781 6.922706 2.899142 33 H 4.463898 9.054070 8.512620 8.704719 4.884499 34 H 4.632672 9.466457 8.803909 8.763368 5.629610 35 H 5.027523 5.264296 5.369033 6.095486 2.265121 36 H 6.309356 2.154356 3.368801 2.679934 2.989923 37 H 4.508204 6.946704 6.029172 5.348856 5.597050 38 H 0.966537 6.843567 5.203670 6.051130 5.226059 39 H 6.805919 0.956901 2.210025 2.788086 4.563602 40 H 4.619977 5.290514 3.430382 5.051942 6.289439 41 C 5.718561 5.528093 3.804472 5.467996 7.104373 42 Cl 6.493219 7.124450 5.279662 6.779868 8.650296 43 Cl 6.589840 4.498048 2.979393 4.460197 7.159973 44 Cl 6.414249 5.993560 4.702778 6.469589 7.297935 26 27 28 29 30 26 H 0.000000 27 H 4.285971 0.000000 28 H 4.021372 2.518835 0.000000 29 H 5.667687 2.873354 3.016948 0.000000 30 H 3.822465 4.866294 4.254096 3.999025 0.000000 31 H 7.058481 4.775393 3.571185 2.540940 5.147183 32 H 4.707553 5.436809 3.515419 4.328539 2.783605 33 H 6.958737 6.817439 4.771055 5.000151 4.657858 34 H 7.751379 6.592946 4.761876 4.463696 5.479405 35 H 2.550608 5.783065 4.430935 6.098751 3.281067 36 H 2.720368 3.429003 3.352475 5.715661 5.702860 37 H 6.787015 3.001713 3.358583 2.119188 5.961235 38 H 5.424043 4.510657 4.732486 2.802391 2.412050 39 H 2.453019 4.604827 5.383981 6.848131 5.842638 40 H 4.736234 5.245129 6.503240 5.676479 4.229201 41 C 5.276437 6.044125 7.427026 6.720778 5.219679 42 Cl 6.994533 7.153580 8.720693 7.479987 6.371240 43 Cl 5.136623 5.663736 7.370794 7.060401 6.145081 44 Cl 5.267010 7.172872 8.127598 7.797126 5.378280 31 32 33 34 35 31 H 0.000000 32 H 4.019289 0.000000 33 H 3.477801 2.309094 0.000000 34 H 2.288940 3.501976 1.717140 0.000000 35 H 6.712608 3.172223 5.383944 6.620341 0.000000 36 H 6.905182 5.780950 7.629860 7.988350 4.519519 37 H 2.860723 5.748417 6.070103 5.115613 7.470611 38 H 4.518132 4.281543 5.388431 5.517011 5.562266 39 H 8.632055 7.013599 9.181863 9.739873 4.955983 40 H 7.969732 6.853523 8.712367 9.137850 6.107480 41 C 9.048559 7.847308 9.766058 10.227935 6.802363 42 Cl 9.855644 9.077850 10.792355 11.116714 8.392639 43 Cl 9.468441 8.487722 10.487839 10.856752 7.187895 44 Cl 9.909009 7.990551 10.031845 10.765299 6.453341 36 37 38 39 40 36 H 0.000000 37 H 5.938549 0.000000 38 H 6.688813 4.891500 0.000000 39 H 2.768104 7.564821 6.846426 0.000000 40 H 6.408474 7.273811 3.973533 4.942922 0.000000 41 C 6.940512 8.223324 5.058764 5.085845 1.100877 42 Cl 8.532859 8.962038 5.660383 6.759430 2.364588 43 Cl 6.248901 8.191369 6.047979 4.144079 2.371667 44 Cl 7.402977 9.448363 5.865877 5.312051 2.357595 41 42 43 44 41 C 0.000000 42 Cl 1.774268 0.000000 43 Cl 1.772947 2.910801 0.000000 44 Cl 1.773752 2.922012 2.911392 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.310897 -1.312496 0.262493 2 6 0 -0.234269 -0.678690 -0.007775 3 6 0 -0.733902 2.757744 -0.614167 4 6 0 2.157550 -0.253642 0.673557 5 6 0 1.663689 0.763907 1.705978 6 6 0 0.320928 1.327607 1.204707 7 6 0 0.550544 2.109139 -0.106064 8 6 0 1.062473 1.069265 -1.110136 9 6 0 2.401778 0.505389 -0.629291 10 6 0 3.087277 -0.353852 -1.674828 11 6 0 1.065777 -1.313025 0.536937 12 7 0 4.191619 -1.077200 -1.039392 13 7 0 3.414495 -0.840813 1.116826 14 7 0 5.355197 -2.010291 0.713337 15 8 0 -0.637844 0.319940 0.979139 16 8 0 0.097013 0.055844 -1.248300 17 8 0 -1.145405 -1.539046 -0.238892 18 8 0 1.568287 0.103706 2.952249 19 8 0 1.528915 3.116478 0.064873 20 8 0 3.626998 0.464459 -2.673093 21 8 0 1.464279 -2.369456 -0.303394 22 8 0 -1.084471 3.867285 0.201165 23 1 0 -1.537860 2.028181 -0.667501 24 1 0 -0.548202 3.153403 -1.613654 25 1 0 2.383459 1.582074 1.769101 26 1 0 -0.083334 1.988198 1.976165 27 1 0 1.195120 1.533140 -2.089303 28 1 0 3.076156 1.338976 -0.425412 29 1 0 2.393307 -1.078462 -2.096245 30 1 0 0.829167 -1.697064 1.531840 31 1 0 4.861529 -1.496423 -1.660854 32 1 0 3.485030 -1.080081 2.092357 33 1 0 5.455491 -2.214588 1.689750 34 1 0 6.079647 -2.319606 0.093514 35 1 0 1.406816 0.752500 3.636920 36 1 0 1.060593 3.887559 0.400010 37 1 0 3.406927 0.105828 -3.531860 38 1 0 0.626578 -2.703954 -0.650616 39 1 0 -1.638942 3.563130 0.919295 40 1 0 -2.965325 -1.059333 -0.223515 41 6 0 -4.031529 -0.796993 -0.144035 42 17 0 -4.967072 -1.962863 -1.099825 43 17 0 -4.269863 0.844051 -0.771342 44 17 0 -4.485700 -0.874432 1.568836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2827698 0.1025083 0.0938126 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3345.1803069504 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3345.1364079309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68342 LenP2D= 139943. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.73D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.002322 -0.000375 -0.003493 Ang= 0.48 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27397452. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1832 873. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3011 2991. Error on total polarization charges = 0.01151 SCF Done: E(RwB97XD) = -2614.93963860 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68342 LenP2D= 139943. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063105 0.000026635 0.000136556 2 6 0.001042922 -0.000612632 0.000609556 3 6 0.000396934 0.000069490 -0.000111524 4 6 0.000122293 0.000005778 0.000126043 5 6 0.000187222 0.000053938 -0.000074461 6 6 0.000101326 -0.000053950 0.000292110 7 6 -0.000172558 0.000126488 0.000115671 8 6 -0.000028590 -0.000289953 0.000117160 9 6 0.000162020 -0.000028403 -0.000096167 10 6 0.000049645 0.000023254 0.000031171 11 6 -0.000024785 0.000102889 0.000015749 12 7 0.000049993 0.000107418 -0.000150307 13 7 0.000072485 0.000003979 -0.000234260 14 7 0.000008782 0.000034108 0.000049938 15 8 -0.000430930 0.000139858 -0.000158779 16 8 -0.000539127 0.000677170 0.000175378 17 8 0.000399102 0.000710488 -0.002168389 18 8 0.000056276 -0.000021971 0.000004234 19 8 -0.000078287 -0.000053346 -0.000089764 20 8 0.000083064 0.000009701 -0.000019901 21 8 -0.000095231 -0.000145486 0.000137745 22 8 -0.000113863 0.000066715 0.000044186 23 1 0.000148141 0.000135671 -0.000259937 24 1 -0.000009018 -0.000037285 -0.000001662 25 1 0.000009210 -0.000074344 0.000060085 26 1 -0.000048260 -0.000073143 0.000079888 27 1 -0.000012335 -0.000037678 0.000103536 28 1 -0.000036028 -0.000070509 0.000077411 29 1 0.000018227 0.000042307 -0.000028472 30 1 0.000065631 0.000005889 0.000132010 31 1 -0.000013910 0.000004938 -0.000014079 32 1 -0.000026335 -0.000011314 0.000041919 33 1 0.000003495 0.000014500 -0.000023886 34 1 0.000006550 0.000006467 -0.000005538 35 1 0.000017955 0.000006791 0.000001306 36 1 -0.000136311 0.000048445 0.000045248 37 1 -0.000047978 -0.000019666 -0.000020576 38 1 0.000089782 0.000018267 -0.000359310 39 1 -0.000003749 -0.000044419 -0.000077460 40 1 0.001450803 -0.000909416 0.001041331 41 6 -0.002539588 0.000247913 0.000190176 42 17 0.000357292 0.000384391 0.001157575 43 17 -0.000602611 0.000062360 0.000150908 44 17 -0.000002759 -0.000652332 -0.001042417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539588 RMS 0.000421283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892654 RMS 0.000363121 Search for a local minimum. Step number 5 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.58D-04 DEPred=-3.72D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.5227D-01 5.3416D-01 Trust test= 1.23D+00 RLast= 1.78D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00192 0.00399 0.00487 0.00904 0.01134 Eigenvalues --- 0.01222 0.01252 0.01286 0.01476 0.01491 Eigenvalues --- 0.01504 0.01511 0.01535 0.01674 0.01703 Eigenvalues --- 0.01749 0.02060 0.02151 0.02555 0.02559 Eigenvalues --- 0.02643 0.03002 0.03203 0.03502 0.03627 Eigenvalues --- 0.03920 0.04294 0.04545 0.04777 0.04937 Eigenvalues --- 0.05008 0.05040 0.05099 0.05219 0.05472 Eigenvalues --- 0.05591 0.05638 0.05907 0.05956 0.05958 Eigenvalues --- 0.06067 0.06438 0.06619 0.06810 0.07148 Eigenvalues --- 0.07526 0.07767 0.07948 0.08506 0.08961 Eigenvalues --- 0.09848 0.10880 0.10971 0.11417 0.11891 Eigenvalues --- 0.12088 0.12849 0.13014 0.13360 0.13818 Eigenvalues --- 0.14282 0.14455 0.15426 0.15682 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16238 0.17801 0.18435 0.19505 Eigenvalues --- 0.20249 0.22039 0.22124 0.23085 0.23483 Eigenvalues --- 0.24748 0.25010 0.25820 0.26277 0.26463 Eigenvalues --- 0.27449 0.27961 0.28734 0.29410 0.29544 Eigenvalues --- 0.29643 0.29734 0.30659 0.31233 0.33159 Eigenvalues --- 0.34128 0.34374 0.34527 0.34574 0.34615 Eigenvalues --- 0.34634 0.34721 0.35009 0.35448 0.36847 Eigenvalues --- 0.37855 0.38683 0.42266 0.43215 0.43257 Eigenvalues --- 0.43351 0.44510 0.45700 0.46447 0.46756 Eigenvalues --- 0.47288 0.47297 0.53860 0.54985 0.55268 Eigenvalues --- 0.56136 0.56175 0.56280 0.58390 0.59124 Eigenvalues --- 0.75868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.03361269D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27283 -1.27283 Iteration 1 RMS(Cart)= 0.05639883 RMS(Int)= 0.00220546 Iteration 2 RMS(Cart)= 0.00276675 RMS(Int)= 0.00012189 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00012180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51021 0.00006 -0.00000 0.00011 0.00011 2.51032 R2 2.50409 -0.00014 0.00007 -0.00032 -0.00025 2.50384 R3 2.52173 -0.00000 -0.00010 -0.00015 -0.00025 2.52148 R4 2.92097 -0.00022 0.00009 -0.00279 -0.00270 2.91827 R5 2.76064 -0.00012 -0.00637 -0.00027 -0.00662 2.75402 R6 2.79538 -0.00062 -0.00796 -0.00213 -0.01007 2.78531 R7 2.40804 0.00036 0.00350 0.00245 0.00594 2.41399 R8 2.88371 0.00052 0.00285 -0.00021 0.00264 2.88636 R9 2.68497 -0.00011 -0.00038 -0.00038 -0.00076 2.68421 R10 2.05403 0.00031 0.00341 -0.00148 0.00193 2.05596 R11 2.06145 0.00003 -0.00015 0.00030 0.00015 2.06161 R12 2.89393 0.00008 0.00038 0.00034 0.00074 2.89467 R13 2.88652 0.00001 0.00066 -0.00029 0.00037 2.88689 R14 2.88635 0.00001 0.00352 -0.00129 0.00224 2.88860 R15 2.75224 -0.00019 -0.00015 -0.00119 -0.00133 2.75091 R16 2.91045 -0.00029 0.00112 -0.00284 -0.00172 2.90872 R17 2.67125 -0.00003 -0.00036 -0.00014 -0.00049 2.67075 R18 2.06270 0.00010 -0.00021 0.00054 0.00033 2.06303 R19 2.91633 -0.00010 -0.00177 0.00036 -0.00142 2.91491 R20 2.66278 0.00008 -0.00176 0.00215 0.00038 2.66317 R21 2.06574 -0.00001 -0.00041 -0.00003 -0.00044 2.06529 R22 2.89786 -0.00003 0.00117 -0.00065 0.00049 2.89836 R23 2.67325 -0.00002 -0.00005 -0.00017 -0.00021 2.67304 R24 2.89252 -0.00032 0.00105 -0.00213 -0.00108 2.89144 R25 2.65789 -0.00005 -0.00157 0.00201 0.00043 2.65832 R26 2.06278 -0.00000 -0.00027 -0.00002 -0.00029 2.06249 R27 2.86675 -0.00008 0.00012 -0.00020 -0.00009 2.86667 R28 2.06250 0.00010 -0.00020 0.00052 0.00033 2.06283 R29 2.76868 -0.00001 0.00009 0.00002 0.00011 2.76879 R30 2.64391 0.00001 -0.00006 -0.00010 -0.00016 2.64375 R31 2.05646 0.00004 -0.00009 0.00024 0.00016 2.05661 R32 2.65976 0.00017 -0.00146 0.00113 -0.00033 2.65942 R33 2.06431 0.00005 -0.00021 0.00027 0.00006 2.06437 R34 1.89985 0.00001 0.00007 0.00000 0.00008 1.89992 R35 1.90280 0.00002 -0.00003 -0.00001 -0.00004 1.90277 R36 1.89461 -0.00001 -0.00002 0.00008 0.00006 1.89467 R37 1.89415 -0.00000 -0.00009 0.00008 -0.00001 1.89414 R38 3.55674 -0.00193 -0.06258 -0.05837 -0.12095 3.43579 R39 1.80840 0.00001 0.00003 0.00004 0.00007 1.80847 R40 1.81867 -0.00010 -0.00002 -0.00026 -0.00028 1.81839 R41 1.80716 0.00003 -0.00001 0.00012 0.00010 1.80727 R42 1.82649 0.00035 -0.00067 0.00063 -0.00004 1.82645 R43 1.80828 -0.00005 -0.00012 -0.00002 -0.00014 1.80814 R44 2.08036 -0.00265 0.00264 -0.00058 0.00206 2.08241 R45 3.35288 -0.00107 0.00220 -0.00272 -0.00052 3.35236 R46 3.35038 -0.00042 0.00101 0.00150 0.00252 3.35290 R47 3.35191 -0.00108 0.00097 -0.00185 -0.00088 3.35102 A1 2.10376 -0.00001 -0.00021 -0.00038 -0.00059 2.10317 A2 2.08750 0.00006 -0.00029 0.00102 0.00073 2.08823 A3 2.09175 -0.00006 0.00050 -0.00060 -0.00011 2.09164 A4 1.84919 -0.00006 0.00125 -0.00097 0.00028 1.84947 A5 1.88699 0.00001 0.00343 -0.00179 0.00163 1.88862 A6 1.96949 0.00041 0.01974 -0.01225 0.00756 1.97705 A7 1.86395 0.00007 0.00392 0.00153 0.00541 1.86935 A8 1.96767 -0.00022 -0.01507 0.00625 -0.00887 1.95880 A9 1.92121 -0.00021 -0.01274 0.00733 -0.00551 1.91570 A10 1.92680 -0.00013 -0.00051 -0.00064 -0.00115 1.92564 A11 1.93224 0.00018 0.00243 0.00032 0.00275 1.93499 A12 1.89225 -0.00003 -0.00019 -0.00090 -0.00108 1.89117 A13 1.94960 -0.00004 -0.00064 0.00031 -0.00033 1.94927 A14 1.85932 0.00007 -0.00042 0.00082 0.00040 1.85972 A15 1.90117 -0.00005 -0.00079 0.00007 -0.00073 1.90045 A16 1.87172 0.00001 -0.00397 0.00317 -0.00081 1.87091 A17 1.86570 0.00009 0.00100 0.00251 0.00352 1.86922 A18 1.91879 -0.00001 -0.00055 0.00056 0.00002 1.91881 A19 1.96346 -0.00007 0.00133 -0.00278 -0.00144 1.96202 A20 1.89858 0.00005 0.00000 -0.00014 -0.00015 1.89843 A21 1.94388 -0.00007 0.00193 -0.00299 -0.00106 1.94282 A22 1.88066 -0.00007 0.00060 -0.00109 -0.00050 1.88016 A23 1.88159 0.00007 -0.00049 0.00093 0.00045 1.88204 A24 1.90115 0.00003 0.00043 -0.00024 0.00019 1.90134 A25 1.98128 -0.00005 0.00006 -0.00069 -0.00063 1.98065 A26 1.89587 0.00004 0.00009 -0.00000 0.00009 1.89596 A27 1.92154 -0.00001 -0.00064 0.00105 0.00041 1.92195 A28 1.90930 0.00009 0.00715 -0.00470 0.00245 1.91174 A29 1.96447 0.00000 0.00020 -0.00227 -0.00206 1.96241 A30 1.89010 -0.00006 0.00251 -0.00154 0.00097 1.89107 A31 1.90437 -0.00017 -0.00816 0.00524 -0.00293 1.90144 A32 1.92667 0.00001 -0.00031 0.00046 0.00012 1.92678 A33 1.86868 0.00012 -0.00147 0.00294 0.00147 1.87015 A34 1.95284 -0.00009 -0.00401 0.00258 -0.00141 1.95142 A35 1.92965 0.00005 -0.00006 0.00049 0.00043 1.93008 A36 1.89622 0.00017 0.00259 0.00049 0.00307 1.89929 A37 1.83629 0.00004 -0.00097 0.00153 0.00052 1.83681 A38 1.94001 -0.00004 0.00115 -0.00231 -0.00114 1.93887 A39 1.90828 -0.00014 0.00129 -0.00292 -0.00162 1.90666 A40 1.91370 0.00005 0.00717 -0.00344 0.00373 1.91742 A41 1.90050 -0.00008 -0.00601 0.00368 -0.00233 1.89817 A42 1.91743 0.00003 0.00095 0.00013 0.00106 1.91849 A43 1.94555 -0.00008 -0.00165 -0.00180 -0.00344 1.94211 A44 1.90923 0.00002 0.00194 -0.00101 0.00092 1.91015 A45 1.87705 0.00007 -0.00258 0.00258 0.00001 1.87706 A46 1.88715 -0.00001 0.00089 -0.00089 -0.00002 1.88713 A47 1.95913 -0.00003 -0.00015 -0.00145 -0.00160 1.95753 A48 1.89546 0.00001 0.00085 0.00066 0.00151 1.89697 A49 1.96875 -0.00006 0.00037 -0.00174 -0.00136 1.96739 A50 1.89438 0.00003 -0.00098 0.00155 0.00057 1.89495 A51 1.85681 0.00006 -0.00103 0.00212 0.00110 1.85791 A52 1.89793 -0.00003 0.00014 -0.00010 0.00004 1.89796 A53 1.91218 0.00000 -0.00088 0.00067 -0.00021 1.91197 A54 1.93465 -0.00000 0.00046 -0.00059 -0.00013 1.93451 A55 1.88331 0.00007 0.00027 0.00068 0.00095 1.88426 A56 1.89640 -0.00002 0.00010 -0.00050 -0.00040 1.89600 A57 1.93815 -0.00001 -0.00007 -0.00013 -0.00021 1.93795 A58 1.92631 -0.00005 -0.00478 0.00034 -0.00444 1.92187 A59 1.91321 -0.00006 0.00142 -0.00072 0.00069 1.91390 A60 1.85777 0.00004 0.00002 0.00068 0.00071 1.85848 A61 1.95155 0.00004 0.00077 -0.00188 -0.00111 1.95044 A62 1.89357 -0.00003 0.00200 -0.00067 0.00132 1.89489 A63 1.91901 0.00008 0.00054 0.00241 0.00294 1.92195 A64 2.18978 0.00000 0.00030 0.00003 0.00033 2.19011 A65 2.06251 -0.00000 0.00003 0.00016 0.00019 2.06271 A66 2.02643 0.00000 -0.00018 -0.00005 -0.00023 2.02620 A67 2.13070 -0.00000 0.00015 -0.00041 -0.00027 2.13043 A68 2.08594 -0.00004 0.00063 -0.00038 0.00025 2.08619 A69 2.03882 0.00004 -0.00023 0.00070 0.00047 2.03929 A70 2.11049 -0.00000 0.00035 -0.00021 0.00014 2.11063 A71 2.11538 -0.00000 -0.00008 0.00011 0.00003 2.11540 A72 2.05675 0.00001 -0.00025 0.00014 -0.00010 2.05664 A73 1.99218 0.00007 0.00014 0.00106 0.00119 1.99337 A74 2.01433 0.00017 -0.00095 0.00108 0.00013 2.01446 A75 2.11509 -0.00389 -0.02419 -0.01646 -0.04066 2.07443 A76 1.90237 -0.00000 0.00009 0.00028 0.00037 1.90274 A77 1.85049 0.00009 0.00072 0.00059 0.00131 1.85180 A78 1.90987 0.00001 0.00006 0.00025 0.00031 1.91018 A79 1.80170 0.00018 -0.00327 0.00620 0.00293 1.80462 A80 1.90224 -0.00008 0.00107 -0.00141 -0.00033 1.90191 A81 1.89146 0.00111 0.00879 0.00142 0.01046 1.90192 A82 1.90204 -0.00131 -0.01464 -0.00049 -0.01490 1.88715 A83 1.88315 0.00099 0.00329 0.00234 0.00518 1.88833 A84 1.92488 0.00035 0.00232 0.00058 0.00376 1.92864 A85 1.93532 -0.00127 0.00037 -0.00430 -0.00437 1.93095 A86 1.92588 0.00014 -0.00024 0.00055 -0.00019 1.92569 A87 3.16312 -0.00028 0.09156 -0.08660 0.00498 3.16810 A88 3.20673 -0.00004 0.00050 0.00858 0.00949 3.21623 D1 -0.04454 0.00005 0.00147 0.00336 0.00484 -0.03970 D2 -3.08050 0.00005 -0.00035 0.00170 0.00135 -3.07915 D3 3.11723 0.00001 0.00152 0.00138 0.00290 3.12013 D4 0.08127 0.00000 -0.00030 -0.00029 -0.00059 0.08068 D5 0.18711 -0.00004 -0.00055 -0.00085 -0.00139 0.18572 D6 3.06984 -0.00005 0.00192 -0.00116 0.00076 3.07060 D7 -2.97471 0.00000 -0.00060 0.00116 0.00056 -2.97415 D8 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-0.00120 -0.00330 0.96043 D27 3.10521 -0.00046 -0.02575 0.01173 -0.01399 3.09122 D28 2.70355 -0.00014 -0.00573 -0.01279 -0.01853 2.68502 D29 0.60928 -0.00020 -0.01088 -0.00716 -0.01788 0.59140 D30 -1.46991 -0.00000 0.00307 -0.01818 -0.01525 -1.48517 D31 1.26892 -0.00003 -0.00915 -0.00481 -0.01394 1.25498 D32 -2.97365 -0.00000 -0.01291 -0.00097 -0.01391 -2.98756 D33 -0.87950 -0.00004 -0.00976 -0.00395 -0.01370 -0.89320 D34 -0.89913 -0.00001 -0.00969 -0.00498 -0.01465 -0.91378 D35 1.14148 0.00002 -0.01345 -0.00114 -0.01461 1.12687 D36 -3.04755 -0.00002 -0.01029 -0.00412 -0.01441 -3.06196 D37 -2.98365 -0.00004 -0.01005 -0.00469 -0.01472 -2.99837 D38 -0.94304 -0.00002 -0.01381 -0.00086 -0.01469 -0.95772 D39 1.15112 -0.00006 -0.01065 -0.00384 -0.01449 1.13663 D40 -1.55876 -0.00009 -0.00597 -0.00588 -0.01185 -1.57061 D41 0.59928 0.00002 -0.00366 -0.00571 -0.00937 0.58992 D42 2.67341 -0.00002 -0.00524 -0.00495 -0.01018 2.66322 D43 1.10260 0.00001 0.00236 -0.00019 0.00217 1.10477 D44 -3.03586 -0.00005 0.00250 -0.00112 0.00138 -3.03447 D45 -0.95106 -0.00001 0.00169 0.00054 0.00224 -0.94882 D46 -1.00688 0.00004 0.00239 0.00001 0.00240 -1.00448 D47 1.13785 -0.00002 0.00253 -0.00092 0.00161 1.13946 D48 -3.06054 0.00002 0.00172 0.00074 0.00246 -3.05808 D49 -3.11917 0.00007 -0.00024 0.00178 0.00154 -3.11763 D50 -0.97444 0.00001 -0.00010 0.00085 0.00075 -0.97370 D51 1.11035 0.00005 -0.00091 0.00251 0.00160 1.11196 D52 -1.10535 -0.00003 -0.00188 0.00188 0.00000 -1.10535 D53 2.99506 0.00007 -0.00291 0.00576 0.00285 2.99791 D54 0.94703 0.00001 -0.00209 0.00358 0.00149 0.94852 D55 0.94111 0.00004 -0.00239 0.00537 0.00297 0.94409 D56 -1.24166 0.00014 -0.00342 0.00924 0.00582 -1.23584 D57 2.99349 0.00008 -0.00261 0.00707 0.00446 2.99796 D58 3.10333 -0.00006 0.00099 -0.00048 0.00052 3.10385 D59 0.92056 0.00004 -0.00003 0.00339 0.00336 0.92392 D60 -1.12747 -0.00002 0.00078 0.00122 0.00200 -1.12547 D61 1.09921 0.00003 0.00009 -0.00181 -0.00173 1.09748 D62 -3.04937 -0.00006 -0.00095 -0.00379 -0.00474 -3.05412 D63 -0.93004 0.00004 0.00156 -0.00243 -0.00087 -0.93092 D64 -0.95083 0.00000 0.00355 -0.00569 -0.00213 -0.95297 D65 1.18377 -0.00009 0.00252 -0.00768 -0.00515 1.17862 D66 -2.98008 0.00001 0.00502 -0.00631 -0.00128 -2.98136 D67 -3.08770 0.00004 0.00116 -0.00128 -0.00011 -3.08781 D68 -0.95310 -0.00006 0.00013 -0.00326 -0.00313 -0.95622 D69 1.16623 0.00004 0.00263 -0.00189 0.00074 1.16698 D70 -2.66625 -0.00004 0.00494 -0.00671 -0.00176 -2.66801 D71 0.72761 -0.00003 0.00242 -0.00626 -0.00383 0.72378 D72 -0.62152 -0.00001 -0.00016 -0.00264 -0.00281 -0.62433 D73 2.77235 0.00001 -0.00268 -0.00219 -0.00488 2.76747 D74 1.55229 -0.00011 0.00284 -0.00832 -0.00547 1.54682 D75 -1.33703 -0.00009 0.00033 -0.00787 -0.00754 -1.34457 D76 -1.12744 0.00004 0.00040 -0.00111 -0.00068 -1.12812 D77 0.99266 -0.00011 -0.00482 0.00075 -0.00407 0.98860 D78 3.05507 0.00000 -0.00489 0.00204 -0.00286 3.05222 D79 3.07338 0.00003 0.00057 -0.00111 -0.00052 3.07286 D80 -1.08970 -0.00012 -0.00465 0.00075 -0.00391 -1.09361 D81 0.97271 -0.00000 -0.00473 0.00204 -0.00270 0.97001 D82 0.92963 0.00005 0.00130 -0.00199 -0.00068 0.92895 D83 3.04974 -0.00010 -0.00393 -0.00014 -0.00407 3.04567 D84 -1.17104 0.00002 -0.00400 0.00115 -0.00286 -1.17390 D85 2.97443 0.00005 -0.00064 0.00160 0.00096 2.97539 D86 -1.22692 -0.00002 -0.00019 0.00045 0.00026 -1.22667 D87 0.90263 -0.00001 -0.00051 0.00074 0.00023 0.90285 D88 -3.08758 -0.00005 -0.01505 0.01037 -0.00468 -3.09226 D89 1.09950 -0.00008 -0.01216 0.00742 -0.00475 1.09475 D90 -0.96416 0.00008 -0.01372 0.01119 -0.00254 -0.96670 D91 1.03960 0.00000 -0.01464 0.01282 -0.00179 1.03781 D92 -1.05651 -0.00003 -0.01175 0.00987 -0.00186 -1.05837 D93 -3.12017 0.00013 -0.01331 0.01363 0.00035 -3.11982 D94 -1.00939 -0.00006 -0.00774 0.00584 -0.00190 -1.01129 D95 -3.10550 -0.00009 -0.00485 0.00289 -0.00196 -3.10747 D96 1.11402 0.00007 -0.00641 0.00665 0.00025 1.11427 D97 -1.03799 -0.00007 0.00061 -0.00373 -0.00311 -1.04109 D98 1.08492 -0.00006 0.00410 -0.00753 -0.00342 1.08151 D99 -3.11296 -0.00007 -0.00164 -0.00243 -0.00404 -3.11700 D100 3.07081 0.00019 0.01830 -0.01072 0.00760 3.07841 D101 -1.07948 0.00006 0.01698 -0.01276 0.00420 -1.07528 D102 0.97203 0.00011 0.01087 -0.00741 0.00345 0.97549 D103 -1.10100 0.00013 0.01288 -0.00644 0.00645 -1.09455 D104 1.03189 0.00000 0.01155 -0.00848 0.00305 1.03494 D105 3.08341 0.00005 0.00544 -0.00313 0.00230 3.08571 D106 0.98391 0.00004 0.01435 -0.00979 0.00457 0.98848 D107 3.11680 -0.00009 0.01302 -0.01183 0.00117 3.11798 D108 -1.11487 -0.00003 0.00691 -0.00648 0.00043 -1.11444 D109 0.65460 0.00002 -0.00117 0.00716 0.00599 0.66060 D110 -1.50151 0.00005 0.00135 0.00509 0.00642 -1.49509 D111 2.76199 0.00010 0.00110 0.00630 0.00741 2.76941 D112 1.13296 -0.00006 -0.00222 -0.00120 -0.00344 1.12952 D113 -2.97317 -0.00015 -0.00149 -0.00493 -0.00644 -2.97961 D114 -0.92012 -0.00009 -0.00318 -0.00233 -0.00553 -0.92565 D115 -0.97284 0.00006 0.00158 -0.00235 -0.00077 -0.97361 D116 1.20422 -0.00002 0.00231 -0.00608 -0.00377 1.20045 D117 -3.02591 0.00004 0.00062 -0.00349 -0.00286 -3.02877 D118 -3.04647 0.00002 0.00456 -0.00380 0.00076 -3.04571 D119 -0.86941 -0.00007 0.00528 -0.00753 -0.00225 -0.87166 D120 1.18364 -0.00001 0.00359 -0.00493 -0.00133 1.18231 D121 -1.04884 0.00008 -0.00141 0.00330 0.00189 -1.04695 D122 1.06467 0.00004 0.00250 0.00031 0.00281 1.06747 D123 -3.12578 0.00005 0.00226 -0.00034 0.00191 -3.12387 D124 -0.79077 0.00001 0.00073 -0.00108 -0.00035 -0.79112 D125 -2.84532 -0.00005 0.00083 -0.00223 -0.00140 -2.84672 D126 1.29289 -0.00004 0.00122 -0.00212 -0.00090 1.29199 D127 -2.92797 0.00009 -0.00061 0.00251 0.00191 -2.92607 D128 1.30066 0.00002 -0.00051 0.00136 0.00086 1.30152 D129 -0.84431 0.00004 -0.00012 0.00147 0.00135 -0.84296 D130 1.28017 0.00004 0.00104 0.00024 0.00128 1.28145 D131 -0.77438 -0.00002 0.00114 -0.00091 0.00023 -0.77415 D132 -2.91935 -0.00001 0.00153 -0.00080 0.00073 -2.91863 D133 0.36304 -0.00001 -0.00136 -0.00193 -0.00330 0.35974 D134 -2.88224 -0.00001 0.00044 -0.00029 0.00015 -2.88209 D135 2.43582 0.00001 -0.00218 -0.00081 -0.00299 2.43283 D136 -0.80946 0.00001 -0.00038 0.00084 0.00046 -0.80900 D137 -1.74435 0.00002 -0.00206 -0.00086 -0.00292 -1.74726 D138 1.29356 0.00003 -0.00026 0.00079 0.00053 1.29409 D139 -2.33666 -0.00002 -0.00144 -0.00196 -0.00340 -2.34006 D140 1.88286 -0.00002 -0.00127 -0.00260 -0.00387 1.87899 D141 -0.19377 -0.00003 -0.00151 -0.00234 -0.00385 -0.19762 D142 -0.53168 -0.00001 -0.00897 0.00070 -0.00828 -0.53996 D143 -2.67376 0.00008 -0.00441 0.00205 -0.00236 -2.67612 D144 1.50485 0.00004 -0.00780 0.00250 -0.00530 1.49955 D145 2.75399 0.00029 0.11200 0.02379 0.13472 2.88872 D146 0.63386 -0.00003 0.10352 0.02509 0.12973 0.76359 D147 -1.44747 0.00000 0.08693 0.04626 0.13313 -1.31434 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.500992 0.001800 NO RMS Displacement 0.056708 0.001200 NO Predicted change in Energy=-2.687018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089515 -0.064554 0.662952 2 6 0 0.810135 1.180350 -1.415171 3 6 0 3.324050 -0.982504 -0.251614 4 6 0 -0.728721 0.488706 0.455264 5 6 0 0.361275 0.856715 1.466632 6 6 0 1.722275 0.711176 0.762554 7 6 0 1.954591 -0.767441 0.389682 8 6 0 0.835274 -1.114402 -0.599821 9 6 0 -0.525547 -0.979838 0.086631 10 6 0 -1.663852 -1.520536 -0.757834 11 6 0 -0.560593 1.419698 -0.745377 12 7 0 -2.933810 -1.089254 -0.167950 13 7 0 -2.042397 0.641588 1.063537 14 7 0 -4.307958 0.241273 1.112677 15 8 0 1.811021 1.496637 -0.404179 16 8 0 0.932965 -0.258205 -1.711686 17 8 0 0.973920 1.857555 -2.485866 18 8 0 0.101622 2.168241 1.924777 19 8 0 1.846988 -1.602029 1.526662 20 8 0 -1.634265 -2.919156 -0.743076 21 8 0 -1.587272 1.241553 -1.691264 22 8 0 4.350267 -0.857502 0.722476 23 1 0 3.474104 -0.297895 -1.083763 24 1 0 3.372009 -2.006830 -0.623957 25 1 0 0.323003 0.153173 2.300533 26 1 0 2.501738 1.058849 1.445201 27 1 0 0.961014 -2.137014 -0.959908 28 1 0 -0.512507 -1.572045 1.003536 29 1 0 -1.605920 -1.139281 -1.775534 30 1 0 -0.554567 2.451710 -0.387203 31 1 0 -3.756908 -1.566715 -0.492548 32 1 0 -2.183160 1.452300 1.643865 33 1 0 -4.450357 1.022784 1.724401 34 1 0 -5.104779 -0.318521 0.875229 35 1 0 0.679952 2.361118 2.662465 36 1 0 2.715562 -1.602105 1.940794 37 1 0 -1.746549 -3.249399 -1.633561 38 1 0 -1.175409 1.512640 -2.522549 39 1 0 4.632401 0.055946 0.761609 40 1 0 2.663656 2.281697 -3.005998 41 6 0 3.679415 2.611483 -3.277669 42 17 0 3.675822 3.159919 -4.964752 43 17 0 4.779718 1.234534 -3.074173 44 17 0 4.140962 3.934864 -2.191309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.590822 0.000000 3 C 6.543155 3.514480 0.000000 4 C 2.433635 2.518923 4.369106 0.000000 5 C 3.660955 2.934451 3.887561 1.531793 0.000000 6 C 4.874936 2.407199 2.542198 2.480182 1.539230 7 C 5.100170 2.891567 1.527394 2.963506 2.517213 8 C 4.254496 2.435429 2.516477 2.475730 2.894859 9 C 2.782772 2.950570 3.864429 1.527675 2.462475 10 C 2.484155 3.721221 5.042311 2.526485 3.834151 11 C 3.252975 1.544281 4.593999 1.528579 2.461662 12 N 1.328402 4.552338 6.259330 2.782224 4.161279 13 N 1.324976 3.817223 5.758998 1.455718 2.446713 14 N 1.334312 5.785046 7.848979 3.647514 4.722901 15 O 5.252746 1.457366 2.908379 2.864412 2.451774 16 O 4.675120 1.473922 2.893736 2.831033 3.416370 17 O 5.488265 1.277428 4.310560 3.663738 4.123016 18 O 4.094012 3.554318 5.004790 2.381129 1.413300 19 O 5.242030 4.179841 2.393280 3.486164 2.873389 20 O 3.499059 4.820036 5.345750 3.724185 4.808554 21 O 3.083015 2.414029 5.580333 2.431352 3.730583 22 O 7.482156 4.610305 1.420422 5.261159 4.405038 23 H 6.796069 3.064599 1.087969 4.544346 4.186567 24 H 6.868760 4.165013 1.090955 4.920204 4.651341 25 H 3.791352 3.885723 4.099939 2.150285 1.091708 26 H 5.756392 3.325359 2.778939 3.426500 2.150092 27 H 4.830688 3.351855 2.723695 3.428166 3.900025 28 H 3.004912 3.895536 4.079477 2.143373 2.622371 29 H 3.049968 3.368660 5.162511 2.897634 4.285499 30 H 3.722952 2.129668 5.182266 2.143237 2.611414 31 H 2.009249 5.408833 7.109101 3.780611 5.164381 32 H 2.021018 4.288528 6.312723 2.111085 2.619214 33 H 2.039821 6.128173 8.268447 3.968189 4.821393 34 H 2.042267 6.517573 8.529702 4.469661 5.622161 35 H 4.908240 4.247149 5.163615 3.219010 1.948025 36 H 6.139695 4.757647 2.358138 4.294342 3.437046 37 H 4.149791 5.119277 5.723598 4.401431 5.560063 38 H 4.037171 2.297627 5.623880 3.180462 4.324951 39 H 7.723486 4.540085 1.953658 5.387278 4.402364 40 H 7.215612 2.679410 4.321777 5.167531 5.228380 41 C 8.276960 3.708073 4.711690 6.154074 6.049599 42 Cl 9.372196 4.972965 6.284670 7.477429 7.593002 43 Cl 8.807869 4.302652 3.873121 6.584534 6.346992 44 Cl 8.741965 4.391373 5.348857 6.526421 6.094389 6 7 8 9 10 6 C 0.000000 7 C 1.542502 0.000000 8 C 2.444499 1.533744 0.000000 9 C 2.892940 2.507596 1.530084 0.000000 10 C 4.331047 3.870022 2.536837 1.516975 0.000000 11 C 2.826189 3.521092 2.896773 2.539929 3.140432 12 N 5.078042 4.930617 3.793828 2.424152 1.465182 13 N 3.777325 4.291312 3.759155 2.425737 2.852274 14 N 6.058639 6.384336 5.587785 4.104938 3.687015 15 O 1.409287 2.403513 2.794260 3.439967 4.615533 16 O 2.772106 2.391398 1.406720 2.425274 3.040851 17 O 3.525118 4.015109 3.522630 4.113021 4.621194 18 O 2.469882 3.795819 4.205662 3.698990 4.890846 19 O 2.439330 1.414510 2.404844 2.844245 4.189458 20 O 5.168423 4.335079 3.062071 2.382987 1.399011 21 O 4.153989 4.572876 3.551127 3.036898 2.916555 22 O 3.060833 2.420357 3.764259 4.918621 6.229010 23 H 2.737885 2.168048 2.804338 4.222804 5.291471 24 H 3.468659 2.138369 2.689245 4.092749 5.061057 25 H 2.152838 2.675997 3.206434 2.627758 4.012792 26 H 1.092907 2.179180 3.417929 3.894407 5.372032 27 H 3.414466 2.164329 1.091425 2.155032 2.703849 28 H 3.203970 2.666604 2.143992 1.091602 2.104916 29 H 4.576349 4.183738 2.709677 2.158770 1.088313 30 H 3.087945 4.154799 3.833278 3.464229 4.140847 31 H 6.065106 5.834242 4.615650 3.334901 2.110306 32 H 4.071657 4.860165 4.553353 3.329857 3.856888 33 H 6.254889 6.783048 6.156903 4.700735 4.516035 34 H 6.905190 7.090275 6.171987 4.693463 3.993960 35 H 2.723675 4.071625 4.769264 4.387498 5.679709 36 H 2.779593 1.918772 3.198134 3.785488 5.144755 37 H 5.784485 4.894085 3.506086 3.098519 1.939770 38 H 4.453181 4.845282 3.826366 3.666413 3.543014 39 H 2.982979 2.826122 4.200165 5.304043 6.666094 40 H 4.189835 4.618513 4.546005 5.511169 6.183732 41 C 4.874932 5.276514 5.398354 6.472851 7.209275 42 Cl 6.527995 6.859793 6.737296 7.765665 8.253299 43 Cl 4.933796 4.897708 5.215225 6.560485 7.380748 44 Cl 4.996751 5.792530 6.241435 7.149798 8.093955 11 12 13 14 15 11 C 0.000000 12 N 3.501489 0.000000 13 N 2.464421 2.303691 0.000000 14 N 4.345550 2.301867 2.301182 0.000000 15 O 2.397267 5.408887 4.211191 6.427963 0.000000 16 O 2.445368 4.245670 4.167045 5.974428 2.357971 17 O 2.361302 5.415420 4.814042 6.592429 2.272537 18 O 2.851065 4.919820 2.769335 4.880278 2.965997 19 O 4.482125 5.098105 4.513936 6.438362 3.651187 20 O 4.469724 2.316922 4.013642 4.536603 5.611067 21 O 1.407306 3.092946 2.855876 4.032962 3.642809 22 O 5.608634 7.341958 6.574933 8.736386 3.641303 23 H 4.398114 6.521221 5.993772 8.104045 2.539296 24 H 5.217394 6.388524 6.259197 8.188514 3.841779 25 H 3.415026 4.271283 2.713637 4.781690 3.366684 26 H 3.782422 6.063150 4.579185 6.866656 2.022116 27 H 3.874469 4.110310 4.564585 6.141167 3.772899 28 H 3.465767 2.732796 2.691531 4.207788 4.098446 29 H 2.949968 2.085694 3.379694 4.189118 4.528153 30 H 1.092416 4.271686 2.755871 4.606910 2.551168 31 H 4.381668 1.005397 3.199617 2.479763 6.355609 32 H 2.888298 3.210241 1.006900 2.502702 4.488868 33 H 4.624674 3.215837 2.525930 1.002618 6.630252 34 H 5.128100 2.528905 3.214881 1.002335 7.263607 35 H 3.746814 5.742439 3.595072 5.636918 3.380969 36 H 5.203844 6.051877 5.333095 7.308464 3.989898 37 H 4.898555 2.867722 4.743590 5.127127 6.057438 38 H 1.882810 3.925042 3.790832 4.964283 3.661491 39 H 5.576559 7.708639 6.707240 8.949169 3.375623 40 H 4.031033 7.123865 6.434128 8.350463 2.848293 41 C 5.080405 8.191492 7.447528 9.417599 3.604264 42 Cl 6.227255 9.206086 8.682182 10.449612 5.200271 43 Cl 5.828936 8.564149 8.000843 10.054957 4.001341 44 Cl 5.524617 8.910003 7.724870 9.795060 3.816728 16 17 18 19 20 16 O 0.000000 17 O 2.253324 0.000000 18 O 4.450015 4.506796 0.000000 19 O 3.623285 5.369483 4.173696 0.000000 20 O 3.822242 5.714622 6.001030 4.359548 0.000000 21 O 2.932795 2.751464 4.097178 5.498650 4.267642 22 O 4.238190 5.391170 5.352723 2.732662 6.497145 23 H 2.617871 3.586472 5.148473 3.341046 5.751740 24 H 3.192143 4.914367 5.884106 2.667343 5.090119 25 H 4.079116 5.122327 2.061724 2.449926 4.746963 26 H 3.763191 4.292488 2.687248 2.741460 6.141628 27 H 2.023828 4.276131 5.253112 2.693360 2.719234 28 H 3.344847 5.113468 3.900716 2.416977 2.474612 29 H 2.688180 4.017607 5.248591 4.800126 2.057845 30 H 3.363130 2.663397 2.419956 5.085582 5.489863 31 H 5.019303 6.170872 5.889109 5.956685 2.529322 32 H 4.888331 5.214026 2.410749 5.058137 5.010828 33 H 6.513661 6.917078 4.698162 6.825342 5.436700 34 H 6.568876 7.278932 5.864482 7.099213 4.628896 35 H 5.104710 5.181246 0.957001 4.284688 6.695865 36 H 4.280692 5.881996 4.587859 0.962250 5.278141 37 H 4.016609 5.848791 6.740055 5.061062 0.956364 38 H 2.870302 2.177137 4.673257 5.935668 4.797695 39 H 4.461132 5.213096 5.132516 3.330573 7.098339 40 H 3.334911 1.818143 5.557827 6.024557 7.116306 41 C 4.269706 2.918058 6.329495 6.647786 8.077581 42 Cl 5.457955 3.891183 7.824573 8.255861 9.109046 43 Cl 4.345359 3.901072 6.909841 6.149364 7.989138 44 Cl 5.301236 3.798965 6.031534 7.052858 9.078999 21 22 23 24 25 21 O 0.000000 22 O 6.744372 0.000000 23 H 5.325081 2.084064 0.000000 24 H 6.023754 2.022579 1.772654 0.000000 25 H 4.557211 4.441913 4.646113 4.744965 0.000000 26 H 5.156627 2.758948 3.030166 3.799628 2.509727 27 H 4.294574 3.994322 3.116620 2.437767 4.035157 28 H 4.041461 4.923022 4.676895 4.234057 2.314445 29 H 2.382398 6.464953 5.195490 5.182523 4.691003 30 H 2.057070 6.019939 4.927039 5.945808 3.643807 31 H 3.745745 8.228338 7.365254 7.143698 5.234977 32 H 3.394493 6.990695 6.519798 6.925929 2.898240 33 H 4.462273 9.054850 8.510408 8.711070 4.886012 34 H 4.625319 9.471628 8.799734 8.772336 5.631590 35 H 5.034749 5.253026 5.376975 6.093169 2.265708 36 H 6.308139 2.170483 3.379984 2.678185 2.989105 37 H 4.494146 6.960119 6.022365 5.363107 5.598003 38 H 0.966516 6.832339 5.192891 6.055603 5.230249 39 H 6.790183 0.956827 2.207318 2.786293 4.576970 40 H 4.569553 5.157591 3.317546 4.956546 6.178070 41 C 5.668455 5.337139 3.649637 5.335306 6.958816 42 Cl 6.488144 6.995649 5.201850 6.755005 8.547882 43 Cl 6.515448 4.356098 2.831025 4.300191 7.065347 44 Cl 6.349539 5.612550 4.425789 6.192868 7.003903 26 27 28 29 30 26 H 0.000000 27 H 4.286247 0.000000 28 H 4.025214 2.519041 0.000000 29 H 5.663723 2.872258 3.017626 0.000000 30 H 3.826064 4.866350 4.257526 3.990993 0.000000 31 H 7.058265 4.775191 3.572734 2.540768 5.139438 32 H 4.705586 5.435866 3.513939 4.329179 2.788614 33 H 6.957792 6.817094 4.770686 5.001489 4.655951 34 H 7.751201 6.593064 4.762011 4.465670 5.474701 35 H 2.548831 5.782195 4.432131 6.097036 3.291309 36 H 2.715144 3.432002 3.361515 5.718435 5.704973 37 H 6.788794 3.003683 3.360158 2.119559 5.956247 38 H 5.428662 4.508450 4.731595 2.788558 2.413918 39 H 2.452109 4.609965 5.401756 6.839760 5.827872 40 H 4.618956 5.158535 6.404351 5.607710 4.152584 41 C 5.109118 5.942216 7.307724 6.652774 5.129027 42 Cl 6.846931 7.174013 8.692183 7.520042 6.273094 43 Cl 5.064070 5.515429 7.246534 6.935260 6.095566 44 Cl 4.917594 6.963916 7.885928 7.677661 5.244287 31 32 33 34 35 31 H 0.000000 32 H 4.019377 0.000000 33 H 3.478683 2.308929 0.000000 34 H 2.290319 3.501781 1.717108 0.000000 35 H 6.713249 3.171894 5.384346 6.621012 0.000000 36 H 6.914858 5.780573 7.634609 7.996296 4.513497 37 H 2.859174 5.747880 6.069434 5.114859 7.471389 38 H 4.501939 4.286980 5.385333 5.507993 5.571952 39 H 8.636344 7.012849 9.184674 9.745041 4.954687 40 H 7.896286 6.767625 8.635434 9.064968 6.006069 41 C 8.972910 7.741768 9.676665 10.148574 6.659177 42 Cl 9.878621 8.995413 10.739967 11.104228 8.233332 43 Cl 9.348035 8.413619 10.405068 10.757000 7.140469 44 Cl 9.773920 7.801680 9.880474 10.629143 6.165581 36 37 38 39 40 36 H 0.000000 37 H 5.949792 0.000000 38 H 6.690494 4.877859 0.000000 39 H 2.795333 7.573187 6.829225 0.000000 40 H 6.289464 7.206006 3.945072 4.798415 0.000000 41 C 6.776111 8.154392 5.034578 4.873880 1.101966 42 Cl 8.443076 9.032071 5.675591 6.583380 2.373283 43 Cl 6.120225 8.048179 5.987084 4.015469 2.361973 44 Cl 7.054365 9.305241 5.851555 4.899718 2.362015 41 42 43 44 41 C 0.000000 42 Cl 1.773992 0.000000 43 Cl 1.774279 2.915473 0.000000 44 Cl 1.773285 2.916998 2.911914 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.314411 -1.245949 0.267852 2 6 0 -0.234740 -0.717989 -0.051719 3 6 0 -0.831370 2.703195 -0.591256 4 6 0 2.131750 -0.248473 0.672336 5 6 0 1.599444 0.735906 1.718299 6 6 0 0.248888 1.273109 1.211705 7 6 0 0.469193 2.086440 -0.080298 8 6 0 1.026722 1.083507 -1.097970 9 6 0 2.373164 0.543482 -0.611532 10 6 0 3.089655 -0.279568 -1.665308 11 6 0 1.070686 -1.334631 0.496386 12 7 0 4.202656 -0.990641 -1.030986 13 7 0 3.397022 -0.812317 1.119862 14 7 0 5.370014 -1.926535 0.718291 15 8 0 -0.676436 0.242525 0.951394 16 8 0 0.092357 0.045934 -1.269042 17 8 0 -1.131993 -1.588041 -0.315855 18 8 0 1.506231 0.049837 2.950386 19 8 0 1.414723 3.118650 0.123064 20 8 0 3.620962 0.570092 -2.641537 21 8 0 1.509238 -2.357483 -0.364982 22 8 0 -1.235508 3.772100 0.252375 23 1 0 -1.608727 1.947580 -0.683122 24 1 0 -0.642835 3.137232 -1.574236 25 1 0 2.296567 1.571508 1.805575 26 1 0 -0.183911 1.905635 1.990835 27 1 0 1.158774 1.570314 -2.065848 28 1 0 3.025013 1.388913 -0.383644 29 1 0 2.416964 -1.011353 -2.108482 30 1 0 0.829765 -1.747954 1.478473 31 1 0 4.888823 -1.382394 -1.652699 32 1 0 3.463194 -1.066053 2.092018 33 1 0 5.463648 -2.147331 1.691802 34 1 0 6.108523 -2.207381 0.101522 35 1 0 1.319079 0.680700 3.645252 36 1 0 0.921609 3.867026 0.473345 37 1 0 3.421358 0.221802 -3.509572 38 1 0 0.687036 -2.710027 -0.730835 39 1 0 -1.798222 3.426294 0.944683 40 1 0 -2.879556 -1.088666 -0.268017 41 6 0 -3.940144 -0.810693 -0.157505 42 17 0 -4.943700 -2.035088 -0.957992 43 17 0 -4.176217 0.777195 -0.913114 44 17 0 -4.314053 -0.730833 1.574071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2878888 0.1047434 0.0961355 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3364.1413058829 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3364.0968938734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68572 LenP2D= 140537. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.63D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000696 0.000342 -0.006324 Ang= -0.73 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2982 2538. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2990 2448. Error on total polarization charges = 0.01148 SCF Done: E(RwB97XD) = -2614.93982379 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68572 LenP2D= 140537. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046530 -0.000031550 -0.000198054 2 6 0.002736152 0.000761578 -0.001775687 3 6 -0.000271388 0.000154652 -0.000118601 4 6 0.000216236 0.000040851 0.000111362 5 6 0.000023364 -0.000017079 -0.000206450 6 6 0.000121096 -0.000008550 -0.000303274 7 6 -0.000259529 -0.000041683 0.000001487 8 6 0.000317246 -0.000032682 -0.000082464 9 6 0.000214603 -0.000150602 0.000117382 10 6 0.000047653 -0.000207843 -0.000106259 11 6 0.000439115 -0.000097408 -0.000060963 12 7 -0.000124729 -0.000120140 0.000072128 13 7 -0.000056639 0.000104506 0.000034873 14 7 -0.000084888 0.000011027 0.000087021 15 8 0.000331557 0.000064672 0.001350667 16 8 -0.000369309 -0.000674117 0.000063341 17 8 -0.003179961 0.000217897 -0.000679184 18 8 -0.000084893 0.000107289 -0.000039214 19 8 0.000265539 -0.000246957 -0.000049040 20 8 0.000007058 -0.000085359 0.000066450 21 8 -0.000209247 0.000441163 0.000003847 22 8 0.000060519 -0.000044567 0.000156179 23 1 -0.000313807 -0.000373289 0.000684832 24 1 -0.000093383 -0.000089146 -0.000032766 25 1 -0.000116586 -0.000026851 -0.000021163 26 1 0.000037891 0.000009607 0.000041408 27 1 0.000041960 -0.000049927 0.000111628 28 1 -0.000101822 0.000083343 0.000065320 29 1 -0.000016521 0.000057148 0.000129327 30 1 -0.000160474 -0.000013746 0.000129530 31 1 -0.000002552 0.000044129 0.000022172 32 1 -0.000104183 -0.000067735 0.000093955 33 1 0.000079264 0.000047243 -0.000066546 34 1 -0.000005238 -0.000016036 -0.000006536 35 1 0.000020891 0.000004039 -0.000013857 36 1 -0.000126754 0.000080417 0.000079096 37 1 -0.000058488 0.000030465 -0.000011464 38 1 0.000114798 -0.000074448 -0.000110756 39 1 -0.000065703 -0.000024669 -0.000075196 40 1 0.000422455 0.000500938 0.000554278 41 6 -0.000786242 -0.000065550 0.000560182 42 17 0.000221019 -0.000316060 0.001101782 43 17 0.000619920 0.000433598 -0.000711399 44 17 0.000207470 -0.000318568 -0.000969376 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179961 RMS 0.000491742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228073 RMS 0.000374389 Search for a local minimum. Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.85D-04 DEPred=-2.69D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 4.2426D-01 8.2174D-01 Trust test= 6.89D-01 RLast= 2.74D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00168 0.00399 0.00543 0.00904 0.01148 Eigenvalues --- 0.01230 0.01254 0.01333 0.01372 0.01497 Eigenvalues --- 0.01504 0.01516 0.01562 0.01624 0.01692 Eigenvalues --- 0.01729 0.02137 0.02168 0.02556 0.02562 Eigenvalues --- 0.02644 0.03002 0.03198 0.03512 0.03813 Eigenvalues --- 0.03972 0.04299 0.04541 0.04778 0.04939 Eigenvalues --- 0.05008 0.05041 0.05110 0.05261 0.05470 Eigenvalues --- 0.05595 0.05638 0.05909 0.05958 0.05960 Eigenvalues --- 0.06063 0.06453 0.06621 0.06838 0.07109 Eigenvalues --- 0.07539 0.07767 0.07965 0.08513 0.08991 Eigenvalues --- 0.09957 0.10855 0.10997 0.11286 0.11439 Eigenvalues --- 0.11909 0.12823 0.13117 0.13744 0.13821 Eigenvalues --- 0.14298 0.14576 0.15460 0.15849 0.15954 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16265 0.17972 0.18878 0.19300 Eigenvalues --- 0.19799 0.21901 0.22100 0.22285 0.23145 Eigenvalues --- 0.24719 0.25006 0.25826 0.26376 0.26496 Eigenvalues --- 0.27441 0.27653 0.28155 0.28982 0.29537 Eigenvalues --- 0.29610 0.29642 0.30080 0.31624 0.33202 Eigenvalues --- 0.34136 0.34373 0.34528 0.34574 0.34615 Eigenvalues --- 0.34631 0.34722 0.35013 0.35337 0.36876 Eigenvalues --- 0.38114 0.38754 0.42265 0.43224 0.43349 Eigenvalues --- 0.43602 0.44625 0.45700 0.46446 0.46757 Eigenvalues --- 0.47287 0.47298 0.53866 0.54984 0.55266 Eigenvalues --- 0.56136 0.56175 0.56280 0.58391 0.59121 Eigenvalues --- 0.75815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.48627575D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72642 1.05752 -0.78394 Iteration 1 RMS(Cart)= 0.02724306 RMS(Int)= 0.00083437 Iteration 2 RMS(Cart)= 0.00124051 RMS(Int)= 0.00013396 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00013395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51032 -0.00003 -0.00003 0.00001 -0.00002 2.51030 R2 2.50384 0.00005 0.00011 -0.00011 0.00000 2.50384 R3 2.52148 0.00002 0.00001 -0.00002 -0.00001 2.52147 R4 2.91827 -0.00011 0.00079 -0.00093 -0.00013 2.91814 R5 2.75402 0.00114 -0.00211 0.00241 0.00031 2.75433 R6 2.78531 0.00103 -0.00215 0.00168 -0.00045 2.78486 R7 2.41399 0.00005 0.00053 0.00019 0.00071 2.41470 R8 2.88636 -0.00083 0.00103 -0.00143 -0.00040 2.88596 R9 2.68421 0.00005 -0.00003 -0.00004 -0.00007 2.68414 R10 2.05596 -0.00080 0.00157 -0.00184 -0.00027 2.05569 R11 2.06161 0.00009 -0.00014 0.00024 0.00010 2.06171 R12 2.89467 -0.00036 0.00003 -0.00031 -0.00027 2.89440 R13 2.88689 0.00006 0.00031 -0.00001 0.00030 2.88718 R14 2.88860 0.00004 0.00155 -0.00144 0.00014 2.88873 R15 2.75091 0.00016 0.00027 -0.00020 0.00007 2.75098 R16 2.90872 -0.00001 0.00116 -0.00118 -0.00001 2.90871 R17 2.67075 0.00010 -0.00008 0.00010 0.00002 2.67077 R18 2.06303 0.00001 -0.00022 0.00026 0.00004 2.06307 R19 2.91491 0.00017 -0.00070 0.00066 -0.00005 2.91485 R20 2.66317 0.00025 -0.00119 0.00151 0.00032 2.66349 R21 2.06529 0.00006 -0.00013 0.00013 0.00000 2.06530 R22 2.89836 -0.00021 0.00059 -0.00085 -0.00030 2.89806 R23 2.67304 0.00011 0.00003 0.00006 0.00009 2.67313 R24 2.89144 0.00010 0.00094 -0.00117 -0.00024 2.89120 R25 2.65832 0.00070 -0.00108 0.00159 0.00049 2.65881 R26 2.06249 0.00001 -0.00009 0.00006 -0.00002 2.06247 R27 2.86667 0.00013 0.00010 0.00004 0.00014 2.86681 R28 2.06283 0.00001 -0.00021 0.00026 0.00005 2.06288 R29 2.76879 0.00007 0.00003 0.00002 0.00005 2.76884 R30 2.64375 0.00006 0.00001 0.00004 0.00005 2.64380 R31 2.05661 -0.00010 -0.00010 -0.00000 -0.00010 2.05652 R32 2.65942 0.00010 -0.00081 0.00070 -0.00011 2.65932 R33 2.06437 0.00003 -0.00014 0.00016 0.00002 2.06439 R34 1.89992 -0.00003 0.00002 -0.00003 -0.00000 1.89992 R35 1.90277 0.00001 -0.00001 0.00003 0.00002 1.90279 R36 1.89467 -0.00002 -0.00003 -0.00000 -0.00003 1.89464 R37 1.89414 0.00002 -0.00005 0.00005 -0.00000 1.89413 R38 3.43579 0.00054 -0.00546 -0.01059 -0.01604 3.41975 R39 1.80847 0.00000 -0.00000 0.00001 0.00001 1.80848 R40 1.81839 -0.00008 0.00007 -0.00017 -0.00010 1.81829 R41 1.80727 0.00001 -0.00004 0.00005 0.00002 1.80728 R42 1.82645 0.00012 -0.00040 0.00050 0.00010 1.82655 R43 1.80814 -0.00004 -0.00004 -0.00003 -0.00007 1.80807 R44 2.08241 0.00016 0.00106 -0.00214 -0.00108 2.08134 R45 3.35236 -0.00115 0.00150 -0.00375 -0.00225 3.35010 R46 3.35290 -0.00004 -0.00006 -0.00036 -0.00042 3.35248 R47 3.35102 -0.00077 0.00084 -0.00273 -0.00189 3.34913 A1 2.10317 0.00010 0.00003 0.00016 0.00020 2.10336 A2 2.08823 0.00005 -0.00038 0.00041 0.00003 2.08827 A3 2.09164 -0.00015 0.00034 -0.00057 -0.00023 2.09141 A4 1.84947 -0.00030 0.00069 -0.00167 -0.00097 1.84850 A5 1.88862 -0.00021 0.00166 -0.00203 -0.00037 1.88825 A6 1.97705 -0.00181 0.01009 -0.01272 -0.00255 1.97450 A7 1.86935 -0.00017 0.00094 -0.00055 0.00034 1.86970 A8 1.95880 0.00140 -0.00686 0.00936 0.00246 1.96126 A9 1.91570 0.00107 -0.00634 0.00753 0.00109 1.91679 A10 1.92564 0.00003 0.00000 -0.00022 -0.00022 1.92542 A11 1.93499 -0.00025 0.00075 -0.00098 -0.00023 1.93476 A12 1.89117 -0.00004 0.00018 -0.00043 -0.00025 1.89092 A13 1.94927 0.00012 -0.00030 0.00056 0.00025 1.94952 A14 1.85972 0.00004 -0.00037 0.00065 0.00028 1.86000 A15 1.90045 0.00011 -0.00029 0.00047 0.00018 1.90062 A16 1.87091 -0.00012 -0.00222 0.00233 0.00009 1.87100 A17 1.86922 0.00003 -0.00035 -0.00062 -0.00097 1.86825 A18 1.91881 0.00006 -0.00034 0.00034 0.00001 1.91882 A19 1.96202 0.00017 0.00121 -0.00046 0.00077 1.96279 A20 1.89843 -0.00005 0.00004 -0.00010 -0.00006 1.89837 A21 1.94282 -0.00009 0.00148 -0.00133 0.00015 1.94296 A22 1.88016 0.00017 0.00051 -0.00060 -0.00011 1.88006 A23 1.88204 -0.00004 -0.00043 0.00025 -0.00017 1.88187 A24 1.90134 -0.00016 0.00021 -0.00046 -0.00025 1.90110 A25 1.98065 -0.00003 0.00021 -0.00028 -0.00007 1.98058 A26 1.89596 -0.00001 0.00003 0.00036 0.00039 1.89636 A27 1.92195 0.00006 -0.00051 0.00069 0.00018 1.92212 A28 1.91174 -0.00021 0.00373 -0.00389 -0.00016 1.91158 A29 1.96241 -0.00022 0.00069 -0.00084 -0.00015 1.96225 A30 1.89107 0.00003 0.00128 -0.00121 0.00007 1.89114 A31 1.90144 0.00048 -0.00423 0.00462 0.00039 1.90183 A32 1.92678 0.00001 -0.00023 0.00010 -0.00015 1.92664 A33 1.87015 -0.00008 -0.00131 0.00131 -0.00000 1.87014 A34 1.95142 0.00004 -0.00208 0.00214 0.00007 1.95149 A35 1.93008 -0.00004 -0.00016 0.00036 0.00021 1.93029 A36 1.89929 -0.00019 0.00075 -0.00106 -0.00032 1.89897 A37 1.83681 0.00004 -0.00074 0.00097 0.00019 1.83700 A38 1.93887 0.00012 0.00102 -0.00086 0.00018 1.93905 A39 1.90666 0.00004 0.00123 -0.00157 -0.00032 1.90634 A40 1.91742 -0.00022 0.00340 -0.00419 -0.00080 1.91662 A41 1.89817 0.00043 -0.00306 0.00370 0.00063 1.89880 A42 1.91849 -0.00008 0.00030 -0.00039 -0.00012 1.91837 A43 1.94211 -0.00017 -0.00007 0.00002 -0.00005 1.94206 A44 1.91015 -0.00001 0.00095 -0.00086 0.00007 1.91022 A45 1.87706 0.00005 -0.00159 0.00187 0.00029 1.87735 A46 1.88713 0.00004 0.00055 -0.00074 -0.00020 1.88693 A47 1.95753 0.00005 0.00035 0.00018 0.00053 1.95806 A48 1.89697 -0.00006 0.00011 -0.00049 -0.00038 1.89659 A49 1.96739 -0.00004 0.00060 -0.00050 0.00011 1.96750 A50 1.89495 0.00006 -0.00076 0.00099 0.00023 1.89518 A51 1.85791 -0.00005 -0.00093 0.00061 -0.00032 1.85759 A52 1.89796 0.00003 0.00008 0.00001 0.00008 1.89804 A53 1.91197 0.00006 -0.00048 0.00058 0.00010 1.91206 A54 1.93451 -0.00005 0.00032 -0.00047 -0.00015 1.93436 A55 1.88426 -0.00006 -0.00010 0.00013 0.00003 1.88429 A56 1.89600 -0.00002 0.00017 -0.00048 -0.00030 1.89569 A57 1.93795 0.00004 0.00001 0.00023 0.00024 1.93819 A58 1.92187 0.00027 -0.00173 0.00230 0.00057 1.92244 A59 1.91390 -0.00017 0.00069 -0.00061 0.00008 1.91398 A60 1.85848 0.00004 -0.00018 0.00014 -0.00004 1.85844 A61 1.95044 0.00006 0.00077 -0.00007 0.00071 1.95115 A62 1.89489 -0.00012 0.00087 -0.00160 -0.00073 1.89416 A63 1.92195 -0.00008 -0.00047 -0.00016 -0.00063 1.92132 A64 2.19011 -0.00005 0.00010 -0.00012 -0.00002 2.19008 A65 2.06271 -0.00001 -0.00003 -0.00002 -0.00006 2.06265 A66 2.02620 0.00006 -0.00005 0.00012 0.00008 2.02628 A67 2.13043 -0.00003 0.00016 -0.00000 0.00016 2.13059 A68 2.08619 -0.00008 0.00032 -0.00049 -0.00017 2.08601 A69 2.03929 0.00012 -0.00027 0.00059 0.00032 2.03961 A70 2.11063 -0.00010 0.00017 -0.00037 -0.00020 2.11043 A71 2.11540 0.00004 -0.00006 0.00015 0.00009 2.11549 A72 2.05664 0.00006 -0.00012 0.00026 0.00014 2.05678 A73 1.99337 -0.00003 -0.00024 0.00028 0.00004 1.99341 A74 2.01446 -0.00006 -0.00062 0.00112 0.00050 2.01496 A75 2.07443 0.00043 -0.00378 -0.00370 -0.00748 2.06696 A76 1.90274 -0.00001 -0.00005 0.00005 0.00000 1.90274 A77 1.85180 0.00009 0.00009 0.00039 0.00048 1.85228 A78 1.91018 -0.00006 -0.00005 -0.00007 -0.00012 1.91006 A79 1.80462 -0.00005 -0.00282 0.00244 -0.00037 1.80425 A80 1.90191 -0.00017 0.00075 -0.00110 -0.00035 1.90156 A81 1.90192 -0.00036 0.00255 -0.00181 0.00102 1.90294 A82 1.88715 0.00223 -0.00494 0.00683 0.00206 1.88921 A83 1.88833 0.00121 0.00061 0.00454 0.00466 1.89299 A84 1.92864 -0.00128 0.00040 -0.00402 -0.00266 1.92597 A85 1.93095 -0.00099 0.00142 -0.00423 -0.00323 1.92772 A86 1.92569 -0.00068 -0.00010 -0.00087 -0.00154 1.92415 A87 3.16810 0.00181 0.05503 -0.02948 0.02552 3.19361 A88 3.21623 -0.00094 -0.00229 -0.07250 -0.07435 3.14187 D1 -0.03970 -0.00005 -0.00042 0.00021 -0.00021 -0.03991 D2 -3.07915 -0.00004 -0.00058 0.00043 -0.00016 -3.07932 D3 3.12013 0.00000 0.00014 -0.00014 0.00000 3.12013 D4 0.08068 0.00001 -0.00002 0.00007 0.00005 0.08073 D5 0.18572 0.00009 0.00004 0.00020 0.00025 0.18596 D6 3.07060 0.00015 0.00097 0.00071 0.00169 3.07229 D7 -2.97415 0.00004 -0.00052 0.00056 0.00004 -2.97411 D8 -0.08927 0.00010 0.00040 0.00108 0.00149 -0.08779 D9 -3.11797 0.00003 -0.00059 0.00153 0.00094 -3.11704 D10 0.05884 -0.00002 -0.00039 0.00032 -0.00007 0.05877 D11 0.04174 0.00008 -0.00003 0.00118 0.00114 0.04288 D12 -3.06463 0.00003 0.00017 -0.00004 0.00014 -3.06450 D13 -1.07212 0.00022 -0.00223 0.00139 -0.00083 -1.07296 D14 3.05799 0.00008 -0.00251 0.00035 -0.00216 3.05584 D15 0.97897 0.00024 -0.00221 0.00078 -0.00143 0.97755 D16 0.92793 -0.00022 -0.00007 -0.00101 -0.00109 0.92685 D17 -1.22513 -0.00036 -0.00035 -0.00205 -0.00241 -1.22755 D18 2.97903 -0.00020 -0.00005 -0.00162 -0.00168 2.97735 D19 3.05614 -0.00020 -0.00043 -0.00122 -0.00164 3.05450 D20 0.90307 -0.00034 -0.00071 -0.00227 -0.00297 0.90011 D21 -1.17595 -0.00018 -0.00041 -0.00183 -0.00224 -1.17818 D22 1.04328 -0.00008 0.00154 -0.00154 -0.00001 1.04327 D23 -0.96995 0.00038 -0.00109 0.00183 0.00072 -0.96923 D24 -3.07355 -0.00167 0.01040 -0.01271 -0.00233 -3.07587 D25 -1.02650 0.00008 -0.00243 0.00233 -0.00010 -1.02660 D26 0.96043 -0.00045 -0.00041 -0.00085 -0.00123 0.95919 D27 3.09122 0.00178 -0.01203 0.01462 0.00261 3.09384 D28 2.68502 -0.00027 0.00154 -0.00665 -0.00514 2.67988 D29 0.59140 0.00039 -0.00181 -0.00218 -0.00383 0.58757 D30 -1.48517 -0.00100 0.00607 -0.01247 -0.00656 -1.49173 D31 1.25498 0.00001 -0.00182 0.00212 0.00031 1.25529 D32 -2.98756 0.00006 -0.00415 0.00489 0.00072 -2.98683 D33 -0.89320 -0.00004 -0.00226 0.00251 0.00026 -0.89294 D34 -0.91378 0.00001 -0.00196 0.00225 0.00031 -0.91347 D35 1.12687 0.00006 -0.00429 0.00503 0.00072 1.12759 D36 -3.06196 -0.00004 -0.00240 0.00265 0.00025 -3.06170 D37 -2.99837 0.00005 -0.00216 0.00253 0.00038 -2.99799 D38 -0.95772 0.00010 -0.00449 0.00530 0.00079 -0.95693 D39 1.13663 0.00001 -0.00260 0.00292 0.00033 1.13696 D40 -1.57061 0.00006 -0.00044 -0.00157 -0.00200 -1.57261 D41 0.58992 -0.00015 0.00031 -0.00259 -0.00228 0.58763 D42 2.66322 0.00007 -0.00044 -0.00132 -0.00175 2.66147 D43 1.10477 0.00004 0.00086 -0.00111 -0.00025 1.10453 D44 -3.03447 0.00008 0.00116 -0.00166 -0.00050 -3.03497 D45 -0.94882 0.00004 0.00043 -0.00095 -0.00052 -0.94934 D46 -1.00448 -0.00011 0.00082 -0.00149 -0.00068 -1.00516 D47 1.13946 -0.00007 0.00112 -0.00204 -0.00092 1.13853 D48 -3.05808 -0.00011 0.00038 -0.00134 -0.00095 -3.05903 D49 -3.11763 -0.00005 -0.00057 0.00030 -0.00027 -3.11790 D50 -0.97370 -0.00001 -0.00026 -0.00025 -0.00052 -0.97421 D51 1.11196 -0.00005 -0.00100 0.00046 -0.00054 1.11142 D52 -1.10535 -0.00007 -0.00116 0.00057 -0.00059 -1.10594 D53 2.99791 -0.00007 -0.00257 0.00162 -0.00095 2.99696 D54 0.94852 -0.00000 -0.00170 0.00107 -0.00063 0.94789 D55 0.94409 -0.00001 -0.00229 0.00101 -0.00128 0.94281 D56 -1.23584 -0.00002 -0.00370 0.00206 -0.00164 -1.23747 D57 2.99796 0.00005 -0.00283 0.00151 -0.00132 2.99664 D58 3.10385 -0.00005 0.00047 -0.00109 -0.00061 3.10324 D59 0.92392 -0.00005 -0.00094 -0.00003 -0.00097 0.92295 D60 -1.12547 0.00001 -0.00007 -0.00058 -0.00065 -1.12612 D61 1.09748 0.00004 0.00053 0.00077 0.00129 1.09877 D62 -3.05412 0.00006 0.00071 0.00157 0.00227 -3.05184 D63 -0.93092 -0.00009 0.00120 0.00024 0.00144 -0.92948 D64 -0.95297 0.00007 0.00277 -0.00142 0.00135 -0.95161 D65 1.17862 0.00009 0.00296 -0.00063 0.00234 1.18096 D66 -2.98136 -0.00006 0.00344 -0.00195 0.00150 -2.97986 D67 -3.08781 0.00008 0.00075 0.00002 0.00077 -3.08704 D68 -0.95622 0.00009 0.00093 0.00082 0.00176 -0.95447 D69 1.16698 -0.00005 0.00142 -0.00050 0.00092 1.16790 D70 -2.66801 0.00011 0.00352 -0.00315 0.00038 -2.66763 D71 0.72378 0.00008 0.00254 -0.00351 -0.00096 0.72283 D72 -0.62433 -0.00003 0.00067 -0.00021 0.00046 -0.62387 D73 2.76747 -0.00005 -0.00032 -0.00056 -0.00088 2.76658 D74 1.54682 0.00010 0.00325 -0.00177 0.00149 1.54831 D75 -1.34457 0.00007 0.00226 -0.00212 0.00015 -1.34442 D76 -1.12812 -0.00003 0.00044 -0.00001 0.00045 -1.12768 D77 0.98860 0.00029 -0.00185 0.00258 0.00073 0.98933 D78 3.05222 0.00007 -0.00223 0.00291 0.00068 3.05289 D79 3.07286 -0.00008 0.00049 0.00026 0.00077 3.07363 D80 -1.09361 0.00024 -0.00180 0.00286 0.00106 -1.09255 D81 0.97001 0.00002 -0.00217 0.00318 0.00101 0.97102 D82 0.92895 -0.00013 0.00098 -0.00069 0.00031 0.92926 D83 3.04567 0.00019 -0.00131 0.00190 0.00059 3.04626 D84 -1.17390 -0.00003 -0.00168 0.00223 0.00054 -1.17336 D85 2.97539 -0.00010 -0.00066 0.00099 0.00033 2.97572 D86 -1.22667 0.00007 -0.00018 0.00023 0.00004 -1.22663 D87 0.90285 0.00008 -0.00038 0.00101 0.00063 0.90348 D88 -3.09226 0.00011 -0.00799 0.00890 0.00090 -3.09136 D89 1.09475 0.00011 -0.00619 0.00669 0.00049 1.09524 D90 -0.96670 -0.00002 -0.00775 0.00843 0.00067 -0.96603 D91 1.03781 0.00020 -0.00852 0.00945 0.00094 1.03874 D92 -1.05837 0.00021 -0.00673 0.00724 0.00053 -1.05784 D93 -3.11982 0.00008 -0.00829 0.00898 0.00071 -3.11911 D94 -1.01129 0.00002 -0.00425 0.00504 0.00079 -1.01050 D95 -3.10747 0.00002 -0.00245 0.00283 0.00038 -3.10708 D96 1.11427 -0.00011 -0.00402 0.00457 0.00056 1.11483 D97 -1.04109 -0.00013 0.00123 -0.00163 -0.00038 -1.04148 D98 1.08151 -0.00021 0.00346 -0.00389 -0.00042 1.08109 D99 -3.11700 0.00001 0.00010 -0.00049 -0.00037 -3.11738 D100 3.07841 -0.00027 0.00920 -0.01050 -0.00129 3.07712 D101 -1.07528 -0.00034 0.00931 -0.01073 -0.00144 -1.07672 D102 0.97549 -0.00007 0.00575 -0.00653 -0.00079 0.97470 D103 -1.09455 -0.00022 0.00617 -0.00716 -0.00097 -1.09553 D104 1.03494 -0.00029 0.00628 -0.00739 -0.00113 1.03381 D105 3.08571 -0.00002 0.00272 -0.00319 -0.00048 3.08523 D106 0.98848 -0.00004 0.00759 -0.00842 -0.00082 0.98766 D107 3.11798 -0.00011 0.00770 -0.00866 -0.00098 3.11700 D108 -1.11444 0.00016 0.00414 -0.00446 -0.00033 -1.11477 D109 0.66060 0.00013 -0.00236 0.00556 0.00320 0.66380 D110 -1.49509 0.00013 -0.00093 0.00416 0.00321 -1.49188 D111 2.76941 -0.00001 -0.00135 0.00441 0.00307 2.77248 D112 1.12952 0.00018 -0.00042 0.00126 0.00081 1.13033 D113 -2.97961 0.00024 0.00084 0.00060 0.00142 -2.97820 D114 -0.92565 0.00020 -0.00045 0.00170 0.00124 -0.92441 D115 -0.97361 -0.00011 0.00119 -0.00061 0.00058 -0.97303 D116 1.20045 -0.00005 0.00245 -0.00127 0.00119 1.20164 D117 -3.02877 -0.00009 0.00116 -0.00016 0.00101 -3.02776 D118 -3.04571 -0.00006 0.00260 -0.00239 0.00021 -3.04550 D119 -0.87166 0.00000 0.00387 -0.00305 0.00082 -0.87084 D120 1.18231 -0.00004 0.00258 -0.00194 0.00064 1.18295 D121 -1.04695 0.00021 -0.00138 0.00275 0.00136 -1.04560 D122 1.06747 0.00012 0.00077 -0.00002 0.00075 1.06822 D123 -3.12387 0.00004 0.00087 0.00013 0.00099 -3.12288 D124 -0.79112 0.00005 0.00055 0.00032 0.00087 -0.79025 D125 -2.84672 0.00007 0.00089 -0.00017 0.00073 -2.84599 D126 1.29199 0.00001 0.00100 -0.00054 0.00045 1.29244 D127 -2.92607 -0.00000 -0.00090 0.00153 0.00065 -2.92542 D128 1.30152 0.00002 -0.00055 0.00105 0.00051 1.30203 D129 -0.84296 -0.00005 -0.00045 0.00067 0.00023 -0.84272 D130 1.28145 -0.00003 0.00029 0.00021 0.00050 1.28196 D131 -0.77415 -0.00001 0.00064 -0.00027 0.00036 -0.77379 D132 -2.91863 -0.00007 0.00074 -0.00065 0.00009 -2.91854 D133 0.35974 -0.00005 0.00006 -0.00049 -0.00043 0.35931 D134 -2.88209 -0.00006 0.00023 -0.00071 -0.00048 -2.88257 D135 2.43283 0.00001 -0.00053 0.00027 -0.00025 2.43258 D136 -0.80900 -0.00000 -0.00036 0.00006 -0.00030 -0.80931 D137 -1.74726 0.00002 -0.00047 0.00036 -0.00011 -1.74738 D138 1.29409 0.00001 -0.00030 0.00014 -0.00017 1.29392 D139 -2.34006 -0.00002 0.00004 -0.00128 -0.00124 -2.34130 D140 1.87899 -0.00005 0.00028 -0.00169 -0.00141 1.87758 D141 -0.19762 -0.00002 0.00012 -0.00132 -0.00120 -0.19882 D142 -0.53996 0.00020 -0.00326 0.00404 0.00077 -0.53919 D143 -2.67612 -0.00007 -0.00207 0.00158 -0.00049 -2.67660 D144 1.49955 0.00010 -0.00335 0.00376 0.00040 1.49995 D145 2.88872 0.00023 0.03213 -0.01214 0.01882 2.90754 D146 0.76359 0.00094 0.02827 0.01815 0.04768 0.81127 D147 -1.31434 -0.00083 0.01712 0.00511 0.02209 -1.29225 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.243460 0.001800 NO RMS Displacement 0.027658 0.001200 NO Predicted change in Energy=-1.385757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090647 -0.068754 0.654310 2 6 0 0.816747 1.188912 -1.403127 3 6 0 3.327212 -0.977162 -0.234710 4 6 0 -0.729575 0.488251 0.458451 5 6 0 0.355417 0.854098 1.475753 6 6 0 1.719612 0.712162 0.777158 7 6 0 1.954529 -0.764954 0.400109 8 6 0 0.840426 -1.109174 -0.595972 9 6 0 -0.523104 -0.978941 0.085640 10 6 0 -1.657432 -1.519120 -0.764620 11 6 0 -0.556519 1.424598 -0.737410 12 7 0 -2.930341 -1.090961 -0.178768 13 7 0 -2.046135 0.637494 1.061463 14 7 0 -4.311259 0.234444 1.099900 15 8 0 1.812801 1.502331 -0.386250 16 8 0 0.941382 -0.248287 -1.704246 17 8 0 0.980599 1.871209 -2.471028 18 8 0 0.092360 2.164028 1.936545 19 8 0 1.841686 -1.603944 1.533396 20 8 0 -1.626061 -2.917760 -0.753327 21 8 0 -1.579510 1.252198 -1.688262 22 8 0 4.348010 -0.855683 0.745447 23 1 0 3.481226 -0.289262 -1.063227 24 1 0 3.377115 -2.000085 -0.610794 25 1 0 0.313767 0.147877 2.307250 26 1 0 2.495858 1.057754 1.464512 27 1 0 0.969012 -2.130274 -0.959295 28 1 0 -0.512821 -1.573872 1.000844 29 1 0 -1.596120 -1.134954 -1.780971 30 1 0 -0.551986 2.454754 -0.373881 31 1 0 -3.751576 -1.568413 -0.508059 32 1 0 -2.190473 1.445530 1.644657 33 1 0 -4.456963 1.014609 1.712538 34 1 0 -5.106522 -0.325510 0.857662 35 1 0 0.667323 2.355420 2.677255 36 1 0 2.707175 -1.603098 1.953815 37 1 0 -1.735581 -3.245784 -1.644984 38 1 0 -1.163820 1.527449 -2.516325 39 1 0 4.630685 0.057397 0.788181 40 1 0 2.666658 2.300107 -2.969120 41 6 0 3.670948 2.602510 -3.305318 42 17 0 3.570918 3.179996 -4.978434 43 17 0 4.739573 1.190121 -3.203007 44 17 0 4.255062 3.892026 -2.239040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591568 0.000000 3 C 6.542514 3.515610 0.000000 4 C 2.433778 2.519427 4.368688 0.000000 5 C 3.660845 2.934770 3.887256 1.531651 0.000000 6 C 4.874784 2.407509 2.542061 2.479965 1.539223 7 C 5.099325 2.892024 1.527182 2.962827 2.517042 8 C 4.254294 2.435829 2.516355 2.475576 2.895118 9 C 2.782823 2.951477 3.863621 1.527832 2.462569 10 C 2.484156 3.723264 5.041945 2.527125 3.834449 11 C 3.254042 1.544211 4.593966 1.528652 2.460729 12 N 1.328392 4.553850 6.258838 2.782684 4.161358 13 N 1.324978 3.817638 5.758476 1.455757 2.446632 14 N 1.334306 5.785551 7.848275 3.647511 4.722616 15 O 5.253082 1.457530 2.909346 2.864533 2.451780 16 O 4.674642 1.473685 2.895338 2.830520 3.416284 17 O 5.486915 1.277806 4.315198 3.663211 4.123402 18 O 4.094017 3.553730 5.004567 2.380875 1.413310 19 O 5.239992 4.180157 2.392872 3.484849 2.873028 20 O 3.499041 4.822272 5.345072 3.724648 4.808530 21 O 3.084816 2.413991 5.582005 2.431950 3.730069 22 O 7.480721 4.611568 1.420384 5.260265 4.404258 23 H 6.796181 3.065939 1.087827 4.544324 4.186212 24 H 6.867494 4.165691 1.091009 4.919350 4.650881 25 H 3.790670 3.886341 4.099771 2.149994 1.091728 26 H 5.756256 3.325654 2.778379 3.426355 2.150137 27 H 4.830571 3.352188 2.723197 3.428100 3.900311 28 H 3.005105 3.896128 4.077808 2.143251 2.621911 29 H 3.049752 3.371208 5.162850 2.898397 4.286149 30 H 3.724254 2.129586 5.181274 2.142767 2.608951 31 H 2.009206 5.410505 7.108695 3.781071 5.164442 32 H 2.020929 4.289314 6.312393 2.111324 2.619137 33 H 2.039691 6.127786 8.267545 3.967771 4.820875 34 H 2.042309 6.518417 8.529115 4.469815 5.621947 35 H 4.908285 4.246480 5.163396 3.218810 1.948041 36 H 6.136585 4.757952 2.359212 4.291982 3.434694 37 H 4.149275 5.122441 5.724282 4.402216 5.560603 38 H 4.038992 2.297054 5.625675 3.180848 4.324138 39 H 7.723523 4.541837 1.953371 5.387647 4.402885 40 H 7.203285 2.666319 4.319008 5.154170 5.214371 41 C 8.278495 3.709859 4.728725 6.164467 6.075222 42 Cl 9.309062 4.932818 6.312233 7.436361 7.576660 43 Cl 8.819071 4.316032 3.937343 6.618948 6.420633 44 Cl 8.832819 4.452818 5.346704 6.611260 6.183521 6 7 8 9 10 6 C 0.000000 7 C 1.542474 0.000000 8 C 2.444528 1.533587 0.000000 9 C 2.892715 2.506661 1.529957 0.000000 10 C 4.331297 3.869319 2.536887 1.517049 0.000000 11 C 2.825288 3.520433 2.896802 2.540773 3.142965 12 N 5.078101 4.929841 3.793820 2.424304 1.465210 13 N 3.777202 4.290637 3.759012 2.425844 2.852483 14 N 6.058364 6.383464 5.587589 4.105014 3.687034 15 O 1.409457 2.403961 2.794540 3.440326 4.616801 16 O 2.772268 2.392012 1.406979 2.425338 3.041669 17 O 3.527072 4.017626 3.523942 4.113518 4.622269 18 O 2.469826 3.795688 4.205603 3.699040 4.891181 19 O 2.439497 1.414559 2.404480 2.842334 4.187112 20 O 5.168389 4.334237 3.062564 2.383148 1.399036 21 O 4.153810 4.573798 3.553205 3.039852 2.922224 22 O 3.060657 2.419967 3.763882 4.917142 6.227824 23 H 2.737362 2.167588 2.804355 4.222584 5.292214 24 H 3.468431 2.138042 2.688631 4.091389 5.059808 25 H 2.153137 2.676294 3.207217 2.627855 4.012592 26 H 1.092908 2.179050 3.417839 3.894040 5.372070 27 H 3.414398 2.164098 1.091413 2.154963 2.703630 28 H 3.203084 2.665155 2.144072 1.091627 2.104756 29 H 4.577111 4.183434 2.709547 2.158690 1.088261 30 H 3.085721 4.153095 3.832717 3.464427 4.143232 31 H 6.065205 5.833520 4.615746 3.335114 2.110377 32 H 4.071750 4.859649 4.553381 3.329972 3.857188 33 H 6.254317 6.782075 6.156460 4.700668 4.515913 34 H 6.905024 7.089493 6.171983 4.693689 3.994087 35 H 2.723597 4.071736 4.769422 4.387659 5.680058 36 H 2.778531 1.919105 3.198457 3.783432 5.142640 37 H 5.785367 4.894266 3.507327 3.098990 1.939721 38 H 4.452628 4.846112 3.828386 3.669159 3.548762 39 H 2.983820 2.826423 4.200336 5.303687 6.666109 40 H 4.177686 4.610144 4.537638 5.500754 6.176089 41 C 4.903849 5.293023 5.397130 6.474215 7.199626 42 Cl 6.530266 6.863241 6.712567 7.726747 8.195949 43 Cl 5.018996 4.955929 5.223671 6.573872 7.362567 44 Cl 5.063348 5.826236 6.274665 7.208421 8.149356 11 12 13 14 15 11 C 0.000000 12 N 3.503591 0.000000 13 N 2.464636 2.303812 0.000000 14 N 4.346291 2.301875 2.301024 0.000000 15 O 2.396462 5.409769 4.211318 6.428085 0.000000 16 O 2.444795 4.245871 4.166415 5.973818 2.358208 17 O 2.359582 5.415197 4.812657 6.590470 2.274847 18 O 2.849181 4.919982 2.769338 4.880074 2.965322 19 O 4.481073 5.095773 4.512419 6.436328 3.651687 20 O 4.472163 2.316993 4.013696 4.536642 5.612282 21 O 1.407249 3.097372 2.855974 4.033872 3.642193 22 O 5.608293 7.340566 6.573776 8.734812 3.642561 23 H 4.398507 6.521747 5.993739 8.104086 2.540029 24 H 5.217084 6.387265 6.258188 8.187227 3.842449 25 H 3.414289 4.270742 2.713089 4.780800 3.366985 26 H 3.781539 6.063083 4.579167 6.866412 2.022260 27 H 3.874737 4.110273 4.564550 6.141126 3.773085 28 H 3.466159 2.732963 2.691629 4.208081 4.098240 29 H 2.953150 2.085459 3.379870 4.188872 4.530039 30 H 1.092427 4.273961 2.755926 4.608030 2.549408 31 H 4.383960 1.005396 3.199681 2.479732 6.356618 32 H 2.888682 3.210307 1.006911 2.502243 4.489322 33 H 4.624262 3.215748 2.525511 1.002602 6.629685 34 H 5.129294 2.529006 3.214791 1.002333 7.263976 35 H 3.744883 5.742612 3.595123 5.636742 3.380080 36 H 5.202051 6.049114 5.330151 7.305077 3.989925 37 H 4.901668 2.867142 4.743538 5.126451 6.059705 38 H 1.882534 3.929484 3.790919 4.965413 3.660344 39 H 5.577073 7.708620 6.707542 8.949127 3.377513 40 H 4.016954 7.114198 6.420304 8.337578 2.834914 41 C 5.084595 8.184990 7.457553 9.419624 3.630987 42 Cl 6.172799 9.140254 8.631104 10.380325 5.195546 43 Cl 5.846601 8.554352 8.033488 10.067069 4.074014 44 Cl 5.611988 8.983591 7.822428 9.894861 3.886916 16 17 18 19 20 16 O 0.000000 17 O 2.254275 0.000000 18 O 4.449209 4.505708 0.000000 19 O 3.623627 5.371552 4.173762 0.000000 20 O 3.823885 5.716590 6.001079 4.356660 0.000000 21 O 2.933702 2.747736 4.094606 5.499200 4.273736 22 O 4.239698 5.396397 5.352376 2.731742 6.495229 23 H 2.619808 3.592030 5.147978 3.340498 5.752340 24 H 3.193310 4.918402 5.883739 2.666836 5.088636 25 H 4.079577 5.123132 2.061871 2.449952 4.746387 26 H 3.763398 4.294903 2.687649 2.741774 6.141151 27 H 2.024250 4.277538 5.253136 2.692971 2.719735 28 H 3.345056 5.113980 3.900472 2.414171 2.474359 29 H 2.689048 4.019039 5.249207 4.798280 2.057996 30 H 3.362507 2.662211 2.416147 5.083345 5.491951 31 H 5.019706 6.170716 5.889232 5.954275 2.529567 32 H 4.888014 5.213038 2.410968 5.056677 5.010707 33 H 6.512407 6.913976 4.697625 6.823628 5.436728 34 H 6.568598 7.277280 5.864313 7.097085 4.629109 35 H 5.104111 5.180484 0.957008 4.285337 6.695889 36 H 4.281933 5.884820 4.585717 0.962197 5.275783 37 H 4.019283 5.851804 6.740533 5.059109 0.956372 38 H 2.871339 2.172270 4.670254 5.936238 4.804343 39 H 4.462800 5.218762 5.133520 3.330752 7.097511 40 H 3.327281 1.809653 5.541757 6.016215 7.110788 41 C 4.259226 2.910123 6.362050 6.667353 8.065007 42 Cl 5.421061 3.835331 7.807015 8.263187 9.057745 43 Cl 4.329152 3.889673 6.997147 6.215952 7.962218 44 Cl 5.329979 3.854818 6.144068 7.089523 9.119657 21 22 23 24 25 21 O 0.000000 22 O 6.745486 0.000000 23 H 5.327083 2.084094 0.000000 24 H 6.025480 2.022790 1.772695 0.000000 25 H 4.557207 4.440887 4.645859 4.744768 0.000000 26 H 5.156201 2.758399 3.029004 3.799196 2.509901 27 H 4.297379 3.993539 3.116303 2.436671 4.036042 28 H 4.044229 4.920234 4.675792 4.232097 2.313950 29 H 2.389009 6.464786 5.197095 5.181779 4.691149 30 H 2.056585 6.018459 4.926624 5.944708 3.641384 31 H 3.750547 8.226941 7.365994 7.142488 5.234370 32 H 3.393965 6.989701 6.519993 6.925125 2.897267 33 H 4.461124 9.053220 8.509982 8.709709 4.885158 34 H 4.627171 9.470050 8.800031 8.771127 5.630714 35 H 5.032205 5.252668 5.376207 6.093001 2.266088 36 H 6.308178 2.170512 3.380512 2.680231 2.986508 37 H 4.500897 6.959657 6.024495 5.362927 5.597939 38 H 0.966566 6.833648 5.195035 6.057610 5.230044 39 H 6.791673 0.956790 2.206612 2.786000 4.577285 40 H 4.557264 5.155964 3.316743 4.955614 6.165085 41 C 5.657342 5.369004 3.664057 5.341412 6.985471 42 Cl 6.408474 7.046517 5.231888 6.778428 8.537211 43 Cl 6.498393 4.464183 2.889753 4.330505 7.144016 44 Cl 6.427618 5.608614 4.411863 6.175674 7.086693 26 27 28 29 30 26 H 0.000000 27 H 4.285980 0.000000 28 H 4.024003 2.519436 0.000000 29 H 5.664399 2.871535 3.017397 0.000000 30 H 3.823695 4.866069 4.256904 3.994512 0.000000 31 H 7.058203 4.775275 3.573003 2.540509 5.142106 32 H 4.705797 5.435925 3.513659 4.329790 2.788847 33 H 6.957377 6.816904 4.771058 5.000965 4.655750 34 H 7.750991 6.593225 4.762457 4.465480 5.476346 35 H 2.549161 5.782470 4.431979 6.097677 3.287249 36 H 2.713708 3.432978 3.358182 5.717179 5.701444 37 H 6.789292 3.004889 3.360185 2.119799 5.959257 38 H 5.427791 4.511346 4.734182 2.795714 2.413359 39 H 2.452677 4.609493 5.400178 6.840712 5.827331 40 H 4.607570 5.152637 6.393545 5.602019 4.137493 41 C 5.149600 5.933256 7.313626 6.635833 5.142794 42 Cl 6.868131 7.149990 8.661869 7.452573 6.223040 43 Cl 5.180493 5.502399 7.273216 6.897040 6.132198 44 Cl 4.984395 6.978823 7.943904 7.727657 5.352783 31 32 33 34 35 31 H 0.000000 32 H 4.019338 0.000000 33 H 3.478595 2.308089 0.000000 34 H 2.290389 3.501326 1.717165 0.000000 35 H 6.713372 3.171933 5.383935 6.620845 0.000000 36 H 6.912127 5.777255 7.631217 7.992975 4.511567 37 H 2.858393 5.747790 6.068758 5.114146 7.471894 38 H 4.507103 4.286549 5.384337 5.510186 5.568832 39 H 8.636307 7.013463 9.184554 9.744980 4.955578 40 H 7.887712 6.753441 8.620696 9.053201 5.990154 41 C 8.961871 7.758680 9.683142 10.146314 6.698806 42 Cl 9.805640 8.948035 10.672623 11.029350 8.229239 43 Cl 9.325871 8.461124 10.429269 10.757870 7.246973 44 Cl 9.844742 7.912861 9.989689 10.724572 6.277180 36 37 38 39 40 36 H 0.000000 37 H 5.948769 0.000000 38 H 6.690821 4.885683 0.000000 39 H 2.795682 7.573681 6.830600 0.000000 40 H 6.282670 7.203469 3.933775 4.796296 0.000000 41 C 6.802535 8.135712 5.015301 4.914817 1.101397 42 Cl 8.466412 8.975605 5.586648 6.642859 2.372601 43 Cl 6.206894 8.002019 5.952761 4.150241 2.362996 44 Cl 7.083247 9.337507 5.918816 4.899953 2.364370 41 42 43 44 41 C 0.000000 42 Cl 1.772799 0.000000 43 Cl 1.774054 2.911615 0.000000 44 Cl 1.772284 2.911927 2.909342 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.311944 -1.255449 0.271795 2 6 0 -0.238078 -0.707306 -0.009876 3 6 0 -0.818021 2.706402 -0.617967 4 6 0 2.139454 -0.236307 0.677886 5 6 0 1.624493 0.773640 1.707827 6 6 0 0.271915 1.308289 1.203953 7 6 0 0.483537 2.091527 -0.107908 8 6 0 1.023108 1.062973 -1.109323 9 6 0 2.371655 0.526156 -0.625571 10 6 0 3.072901 -0.323024 -1.668924 11 6 0 1.069468 -1.319106 0.538406 12 7 0 4.188274 -1.027159 -1.030977 13 7 0 3.406189 -0.798170 1.123891 14 7 0 5.368150 -1.932642 0.725901 15 8 0 -0.662646 0.277989 0.976699 16 8 0 0.081041 0.027053 -1.247061 17 8 0 -1.140912 -1.580493 -0.244872 18 8 0 1.540066 0.114577 2.955206 19 8 0 1.438326 3.121296 0.062183 20 8 0 3.599007 0.502750 -2.668230 21 8 0 1.491660 -2.365542 -0.302473 22 8 0 -1.204697 3.796635 0.206269 23 1 0 -1.601517 1.954673 -0.684324 24 1 0 -0.637158 3.117024 -1.612441 25 1 0 2.327931 1.606241 1.769659 26 1 0 -0.148440 1.960769 1.973381 27 1 0 1.147266 1.527666 -2.089031 28 1 0 3.030509 1.372545 -0.422630 29 1 0 2.391712 -1.060203 -2.089471 30 1 0 0.836884 -1.707410 1.532649 31 1 0 4.865702 -1.436236 -1.651114 32 1 0 3.482040 -1.030539 2.100682 33 1 0 5.469941 -2.133823 1.702823 34 1 0 6.098640 -2.231086 0.107851 35 1 0 1.363959 0.761258 3.638327 36 1 0 0.955183 3.879952 0.403998 37 1 0 3.389573 0.136677 -3.526586 38 1 0 0.662932 -2.720744 -0.650742 39 1 0 -1.763443 3.470407 0.911127 40 1 0 -2.874689 -1.066100 -0.179600 41 6 0 -3.944484 -0.808135 -0.134130 42 17 0 -4.885936 -2.113221 -0.877927 43 17 0 -4.187842 0.709929 -1.019300 44 17 0 -4.401366 -0.606552 1.566344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2861007 0.1045228 0.0958678 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3360.8777297932 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3360.8334281839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68533 LenP2D= 140436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.62D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012813 0.000013 0.000758 Ang= 1.47 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2982. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2245 322. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2982. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2151 478. Error on total polarization charges = 0.01147 SCF Done: E(RwB97XD) = -2614.93992501 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68533 LenP2D= 140436. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054132 -0.000006431 -0.000133826 2 6 0.001756776 0.000716415 -0.001442136 3 6 -0.000164326 0.000066674 -0.000061005 4 6 0.000117361 0.000021649 0.000017871 5 6 -0.000003113 -0.000001849 -0.000145321 6 6 0.000078563 -0.000024551 -0.000243397 7 6 -0.000191328 -0.000051540 0.000017241 8 6 0.000232125 0.000098578 -0.000094243 9 6 0.000076304 -0.000120273 0.000121229 10 6 -0.000004683 -0.000050363 -0.000047068 11 6 0.000177882 -0.000030896 0.000050533 12 7 -0.000087994 -0.000083066 0.000050339 13 7 -0.000034235 0.000056580 0.000029380 14 7 -0.000082940 -0.000023476 0.000085315 15 8 0.000649602 0.000158528 0.000861243 16 8 -0.000121588 -0.000659031 0.000051777 17 8 -0.002527099 0.000033327 -0.000048326 18 8 -0.000042361 0.000068372 0.000023332 19 8 0.000163001 -0.000162820 -0.000098017 20 8 0.000044214 0.000015238 0.000025744 21 8 -0.000246434 0.000271473 0.000014708 22 8 0.000051485 -0.000028088 0.000114855 23 1 -0.000187682 -0.000246760 0.000429200 24 1 -0.000053282 -0.000021339 -0.000053131 25 1 -0.000036797 -0.000005602 -0.000013458 26 1 0.000029115 0.000035198 0.000025291 27 1 0.000041424 -0.000020956 0.000051272 28 1 -0.000076928 0.000083607 0.000030989 29 1 0.000019410 -0.000040222 0.000036815 30 1 -0.000135735 -0.000020113 0.000099676 31 1 -0.000006356 0.000050348 0.000013719 32 1 -0.000042845 -0.000018121 0.000031323 33 1 0.000029212 0.000028310 -0.000046468 34 1 -0.000001772 -0.000006882 -0.000011901 35 1 0.000002639 -0.000009054 -0.000035848 36 1 -0.000052752 0.000085904 0.000039590 37 1 -0.000044814 0.000018068 0.000024612 38 1 0.000117181 -0.000084581 -0.000107184 39 1 -0.000016080 -0.000015769 -0.000014357 40 1 -0.000241770 0.000039759 -0.000260229 41 6 0.000673186 0.000242492 0.000409991 42 17 -0.000250961 -0.000300438 0.000543896 43 17 0.000302602 -0.000200951 -0.000306028 44 17 0.000037663 0.000142651 -0.000037998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527099 RMS 0.000350557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599919 RMS 0.000212868 Search for a local minimum. Step number 7 out of a maximum of 264 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 3 2 4 5 6 7 DE= -1.01D-04 DEPred=-1.39D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-02 DXNew= 7.1352D-01 2.9930D-01 Trust test= 7.30D-01 RLast= 9.98D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00131 0.00407 0.00897 0.00956 0.01151 Eigenvalues --- 0.01240 0.01262 0.01373 0.01460 0.01504 Eigenvalues --- 0.01516 0.01551 0.01570 0.01676 0.01724 Eigenvalues --- 0.01790 0.02130 0.02191 0.02556 0.02564 Eigenvalues --- 0.02645 0.03002 0.03199 0.03514 0.03825 Eigenvalues --- 0.03977 0.04297 0.04532 0.04781 0.04939 Eigenvalues --- 0.05007 0.05044 0.05109 0.05270 0.05473 Eigenvalues --- 0.05601 0.05639 0.05910 0.05960 0.05962 Eigenvalues --- 0.06067 0.06452 0.06621 0.06838 0.07137 Eigenvalues --- 0.07535 0.07766 0.07970 0.08508 0.08994 Eigenvalues --- 0.09937 0.10904 0.11058 0.11411 0.11808 Eigenvalues --- 0.12257 0.12832 0.13147 0.13813 0.14042 Eigenvalues --- 0.14317 0.14903 0.15492 0.15893 0.15953 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16079 0.16241 0.17967 0.19053 0.19513 Eigenvalues --- 0.20916 0.22072 0.22134 0.22900 0.23320 Eigenvalues --- 0.24950 0.25147 0.25830 0.26338 0.26526 Eigenvalues --- 0.27387 0.27667 0.28144 0.29097 0.29551 Eigenvalues --- 0.29643 0.29699 0.30058 0.31523 0.33547 Eigenvalues --- 0.34170 0.34376 0.34531 0.34574 0.34615 Eigenvalues --- 0.34632 0.34721 0.35013 0.35375 0.36878 Eigenvalues --- 0.37627 0.38715 0.42273 0.43230 0.43328 Eigenvalues --- 0.43362 0.44603 0.45705 0.46446 0.46757 Eigenvalues --- 0.47288 0.47298 0.53894 0.54982 0.55268 Eigenvalues --- 0.56137 0.56174 0.56281 0.58395 0.59124 Eigenvalues --- 0.76735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.22606148D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17014 0.14421 -0.07739 -0.23696 Iteration 1 RMS(Cart)= 0.02622698 RMS(Int)= 0.00082454 Iteration 2 RMS(Cart)= 0.00090971 RMS(Int)= 0.00009077 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00009077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51030 -0.00004 0.00003 -0.00010 -0.00006 2.51023 R2 2.50384 0.00006 -0.00006 0.00016 0.00010 2.50395 R3 2.52147 0.00006 -0.00010 0.00015 0.00005 2.52152 R4 2.91814 0.00004 -0.00085 0.00119 0.00034 2.91848 R5 2.75433 0.00095 -0.00321 0.00459 0.00138 2.75571 R6 2.78486 0.00074 -0.00473 0.00457 -0.00015 2.78471 R7 2.41470 -0.00053 0.00264 -0.00219 0.00045 2.41515 R8 2.88596 -0.00047 0.00129 -0.00201 -0.00071 2.88524 R9 2.68414 0.00009 -0.00032 0.00036 0.00004 2.68418 R10 2.05569 -0.00051 0.00119 -0.00171 -0.00051 2.05518 R11 2.06171 0.00003 0.00004 0.00007 0.00011 2.06182 R12 2.89440 -0.00013 0.00026 -0.00055 -0.00029 2.89411 R13 2.88718 0.00001 0.00029 0.00020 0.00049 2.88767 R14 2.88873 -0.00006 0.00138 -0.00134 0.00005 2.88878 R15 2.75098 0.00011 -0.00043 0.00068 0.00025 2.75123 R16 2.90871 0.00007 -0.00034 0.00070 0.00037 2.90908 R17 2.67077 0.00006 -0.00022 0.00026 0.00004 2.67081 R18 2.06307 -0.00000 0.00007 -0.00007 0.00000 2.06307 R19 2.91485 0.00012 -0.00079 0.00068 -0.00011 2.91475 R20 2.66349 0.00012 -0.00015 0.00051 0.00036 2.66385 R21 2.06530 0.00005 -0.00021 0.00026 0.00004 2.06534 R22 2.89806 -0.00012 0.00032 -0.00086 -0.00055 2.89751 R23 2.67313 -0.00001 -0.00006 0.00006 0.00000 2.67313 R24 2.89120 0.00013 -0.00018 0.00019 0.00001 2.89121 R25 2.65881 0.00026 -0.00007 0.00057 0.00049 2.65929 R26 2.06247 0.00001 -0.00014 0.00010 -0.00004 2.06243 R27 2.86681 0.00005 0.00002 0.00015 0.00016 2.86697 R28 2.06288 -0.00002 0.00007 -0.00011 -0.00003 2.06284 R29 2.76884 0.00004 0.00006 0.00005 0.00011 2.76895 R30 2.64380 -0.00003 -0.00005 0.00001 -0.00005 2.64375 R31 2.05652 -0.00005 0.00002 -0.00018 -0.00016 2.05636 R32 2.65932 0.00013 -0.00040 0.00029 -0.00010 2.65921 R33 2.06439 0.00001 -0.00002 0.00002 0.00001 2.06439 R34 1.89992 -0.00002 0.00004 -0.00006 -0.00002 1.89990 R35 1.90279 0.00001 -0.00001 0.00005 0.00003 1.90282 R36 1.89464 -0.00002 0.00001 -0.00007 -0.00006 1.89458 R37 1.89413 0.00001 -0.00002 0.00001 -0.00001 1.89413 R38 3.41975 0.00037 -0.05240 0.03360 -0.01880 3.40094 R39 1.80848 -0.00003 0.00003 -0.00006 -0.00003 1.80846 R40 1.81829 -0.00003 -0.00011 -0.00001 -0.00012 1.81817 R41 1.80728 -0.00002 0.00003 -0.00006 -0.00002 1.80726 R42 1.82655 0.00012 -0.00012 0.00028 0.00016 1.82670 R43 1.80807 -0.00002 -0.00008 -0.00003 -0.00011 1.80796 R44 2.08134 0.00048 0.00096 -0.00125 -0.00030 2.08104 R45 3.35010 -0.00060 -0.00014 -0.00319 -0.00333 3.34677 R46 3.35248 0.00032 0.00091 -0.00040 0.00051 3.35298 R47 3.34913 0.00010 -0.00042 -0.00082 -0.00124 3.34789 A1 2.10336 0.00004 -0.00019 0.00054 0.00035 2.10371 A2 2.08827 -0.00003 0.00018 -0.00044 -0.00026 2.08801 A3 2.09141 -0.00001 0.00002 -0.00012 -0.00010 2.09131 A4 1.84850 -0.00008 0.00015 -0.00098 -0.00083 1.84767 A5 1.88825 -0.00010 0.00109 -0.00115 -0.00006 1.88818 A6 1.97450 -0.00093 0.00562 -0.00860 -0.00295 1.97154 A7 1.86970 -0.00013 0.00249 -0.00267 -0.00019 1.86951 A8 1.96126 0.00062 -0.00518 0.00758 0.00240 1.96365 A9 1.91679 0.00061 -0.00392 0.00557 0.00162 1.91841 A10 1.92542 -0.00000 -0.00050 0.00009 -0.00040 1.92502 A11 1.93476 -0.00015 0.00128 -0.00175 -0.00047 1.93429 A12 1.89092 -0.00000 -0.00042 0.00017 -0.00025 1.89067 A13 1.94952 0.00009 -0.00018 0.00079 0.00061 1.95013 A14 1.86000 0.00002 0.00010 0.00029 0.00039 1.86039 A15 1.90062 0.00004 -0.00035 0.00049 0.00014 1.90077 A16 1.87100 -0.00011 -0.00098 0.00093 -0.00006 1.87095 A17 1.86825 0.00004 0.00113 -0.00307 -0.00194 1.86631 A18 1.91882 0.00007 -0.00010 0.00031 0.00022 1.91903 A19 1.96279 0.00012 -0.00007 0.00161 0.00154 1.96433 A20 1.89837 -0.00002 -0.00006 -0.00005 -0.00011 1.89826 A21 1.94296 -0.00009 0.00005 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-0.00109 -2.88366 D135 2.43258 -0.00003 -0.00139 0.00010 -0.00129 2.43129 D136 -0.80931 -0.00003 0.00002 -0.00142 -0.00140 -0.81071 D137 -1.74738 -0.00002 -0.00132 0.00013 -0.00119 -1.74857 D138 1.29392 -0.00002 0.00009 -0.00139 -0.00130 1.29262 D139 -2.34130 -0.00002 -0.00155 -0.00078 -0.00233 -2.34363 D140 1.87758 -0.00003 -0.00169 -0.00062 -0.00232 1.87526 D141 -0.19882 -0.00003 -0.00170 -0.00066 -0.00236 -0.20118 D142 -0.53919 0.00012 -0.00414 0.00832 0.00417 -0.53501 D143 -2.67660 0.00000 -0.00164 0.00374 0.00210 -2.67451 D144 1.49995 0.00011 -0.00305 0.00690 0.00386 1.50381 D145 2.90754 0.00011 0.06640 0.01645 0.08193 2.98947 D146 0.81127 0.00050 0.06816 0.01595 0.08481 0.89608 D147 -1.29225 -0.00028 0.06179 0.01361 0.07562 -1.21663 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.204607 0.001800 NO RMS Displacement 0.026366 0.001200 NO Predicted change in Energy=-5.984552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089011 -0.068502 0.654057 2 6 0 0.814662 1.184468 -1.416401 3 6 0 3.328239 -0.976436 -0.236433 4 6 0 -0.728822 0.491027 0.451255 5 6 0 0.357160 0.863808 1.464746 6 6 0 1.720824 0.718647 0.765347 7 6 0 1.955515 -0.760416 0.396099 8 6 0 0.841317 -1.110011 -0.597556 9 6 0 -0.520976 -0.978194 0.086230 10 6 0 -1.656330 -1.526574 -0.757543 11 6 0 -0.557134 1.422996 -0.748250 12 7 0 -2.928829 -1.096056 -0.172386 13 7 0 -2.044892 0.641818 1.055267 14 7 0 -4.309352 0.235665 1.099812 15 8 0 1.812824 1.503180 -0.402191 16 8 0 0.939106 -0.254153 -1.710328 17 8 0 0.972020 1.862968 -2.487975 18 8 0 0.093465 2.176338 1.917773 19 8 0 1.842902 -1.594088 1.533328 20 8 0 -1.622556 -2.925002 -0.735304 21 8 0 -1.582523 1.251257 -1.696555 22 8 0 4.347580 -0.856098 0.745408 23 1 0 3.484407 -0.289903 -1.065323 24 1 0 3.376021 -1.999957 -0.611328 25 1 0 0.316656 0.162590 2.300524 26 1 0 2.497908 1.067900 1.449935 27 1 0 0.970910 -2.132690 -0.955982 28 1 0 -0.508031 -1.567083 1.005279 29 1 0 -1.597743 -1.150234 -1.776887 30 1 0 -0.551041 2.453926 -0.386936 31 1 0 -3.750139 -1.576548 -0.497006 32 1 0 -2.189624 1.452321 1.634960 33 1 0 -4.455260 1.020468 1.706393 34 1 0 -5.104205 -0.326949 0.862453 35 1 0 0.669492 2.372867 2.656290 36 1 0 2.706800 -1.587256 1.956806 37 1 0 -1.735441 -3.260127 -1.623883 38 1 0 -1.166062 1.521520 -2.525970 39 1 0 4.633301 0.056057 0.786321 40 1 0 2.659102 2.281882 -2.954014 41 6 0 3.664702 2.593487 -3.277126 42 17 0 3.554012 3.288270 -4.902423 43 17 0 4.715229 1.163651 -3.290509 44 17 0 4.283471 3.798449 -2.135258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592973 0.000000 3 C 6.542050 3.518508 0.000000 4 C 2.434070 2.520187 4.368765 0.000000 5 C 3.660944 2.934815 3.886878 1.531498 0.000000 6 C 4.875090 2.407933 2.541782 2.480167 1.539418 7 C 5.098287 2.892969 1.526805 2.962232 2.516913 8 C 4.254264 2.436361 2.516552 2.475614 2.895421 9 C 2.782943 2.952785 3.862715 1.528089 2.462601 10 C 2.484183 3.726882 5.041838 2.528276 3.834923 11 C 3.255985 1.544392 4.595145 1.528678 2.458857 12 N 1.328358 4.556544 6.258539 2.783486 4.161610 13 N 1.325031 3.818463 5.758278 1.455887 2.446795 14 N 1.334333 5.786802 7.847772 3.647743 4.722719 15 O 5.254887 1.458261 2.910748 2.865797 2.452185 16 O 4.674453 1.473605 2.898623 2.830145 3.416079 17 O 5.485883 1.278043 4.322433 3.662534 4.123151 18 O 4.094440 3.552555 5.004433 2.380568 1.413330 19 O 5.236822 4.180736 2.391605 3.483153 2.872871 20 O 3.498630 4.826144 5.343795 3.725042 4.807762 21 O 3.088146 2.414425 5.586605 2.433073 3.729116 22 O 7.478740 4.617232 1.420405 5.260336 4.404427 23 H 6.798170 3.069945 1.087555 4.545455 4.184731 24 H 6.865010 4.165245 1.091066 4.917705 4.650243 25 H 3.789832 3.886872 4.099167 2.149579 1.091729 26 H 5.756604 3.326076 2.777156 3.426650 2.150506 27 H 4.830742 3.352602 2.722439 3.428308 3.900720 28 H 3.005089 3.896804 4.075252 2.142780 2.620858 29 H 3.050167 3.376461 5.164155 2.900583 4.287913 30 H 3.726607 2.129899 5.180623 2.141762 2.604233 31 H 2.009040 5.413493 7.108548 3.781854 5.164660 32 H 2.020883 4.290488 6.312510 2.111678 2.619432 33 H 2.039584 6.127872 8.267107 3.967621 4.821029 34 H 2.042359 6.520011 8.528511 4.470139 5.622025 35 H 4.908723 4.245018 5.162811 3.218506 1.947970 36 H 6.131493 4.758273 2.359996 4.288291 3.430838 37 H 4.148209 5.128402 5.725480 4.403480 5.561066 38 H 4.042088 2.295216 5.628544 3.180718 4.321875 39 H 7.724449 4.550527 1.953267 5.390160 4.404328 40 H 7.182151 2.640176 4.295303 5.126505 5.180281 41 C 8.255485 3.683797 4.701422 6.133858 6.034648 42 Cl 9.288280 4.907379 6.325357 7.404668 7.525870 43 Cl 8.830853 4.327486 3.978830 6.640099 6.457176 44 Cl 8.779925 4.402532 5.226618 6.538515 6.081781 6 7 8 9 10 6 C 0.000000 7 C 1.542417 0.000000 8 C 2.444388 1.533299 0.000000 9 C 2.892427 2.505285 1.529961 0.000000 10 C 4.331902 3.868244 2.537195 1.517136 0.000000 11 C 2.824212 3.519975 2.897326 2.542318 3.147742 12 N 5.078559 4.928757 3.794070 2.424568 1.465268 13 N 3.777641 4.289990 3.759113 2.426065 2.852925 14 N 6.058725 6.382472 5.587602 4.105191 3.686974 15 O 1.409646 2.404474 2.794775 3.441279 4.619602 16 O 2.772434 2.392994 1.407237 2.425633 3.043541 17 O 3.529063 4.020856 3.525531 4.114337 4.625107 18 O 2.470070 3.795688 4.205503 3.699076 4.891897 19 O 2.439968 1.414561 2.403783 2.839249 4.182974 20 O 5.167816 4.332216 3.063304 2.382951 1.399013 21 O 4.154123 4.576433 3.557863 3.045597 2.933179 22 O 3.062690 2.419328 3.763231 4.914495 6.225378 23 H 2.734731 2.166714 2.806655 4.224087 5.296344 24 H 3.467812 2.137571 2.686432 4.088664 5.056681 25 H 2.153521 2.676684 3.208372 2.627949 4.012197 26 H 1.092930 2.178875 3.417574 3.893565 5.372331 27 H 3.414011 2.163494 1.091392 2.155178 2.703543 28 H 3.201550 2.662869 2.144467 1.091608 2.104227 29 H 4.579144 4.183237 2.709511 2.158757 1.088176 30 H 3.082259 4.150658 3.832059 3.464714 4.147698 31 H 6.065714 5.832511 4.616192 3.335518 2.110548 32 H 4.072604 4.859337 4.553710 3.330218 3.857757 33 H 6.254652 6.781331 6.156367 4.700869 4.515796 34 H 6.905340 7.088372 6.172037 4.693893 3.993911 35 H 2.723491 4.071828 4.769432 4.387714 5.680611 36 H 2.776493 1.919349 3.198837 3.780020 5.138898 37 H 5.786608 4.894082 3.509420 3.099457 1.939590 38 H 4.451009 4.846644 3.830575 3.672642 3.557890 39 H 2.986970 2.826559 4.201663 5.303430 6.666910 40 H 4.142188 4.579723 4.512447 5.475772 6.160501 41 C 4.861612 5.259521 5.372848 6.448951 7.185860 42 Cl 6.487462 6.857213 6.725732 7.726248 8.216472 43 Cl 5.061073 4.990905 5.237244 6.588453 7.365459 44 Cl 4.946297 5.710551 6.189179 7.129800 8.095382 11 12 13 14 15 11 C 0.000000 12 N 3.507447 0.000000 13 N 2.465023 2.304058 0.000000 14 N 4.347899 2.301697 2.301027 0.000000 15 O 2.396433 5.412220 4.212850 6.429903 0.000000 16 O 2.444822 4.246762 4.165996 5.973535 2.358565 17 O 2.357653 5.416124 4.811187 6.588871 2.277475 18 O 2.845784 4.920528 2.769700 4.880581 2.965059 19 O 4.479796 5.091848 4.510295 6.433208 3.652425 20 O 4.476648 2.316953 4.013317 4.536115 5.614410 21 O 1.407195 3.105722 2.856172 4.035677 3.642420 22 O 5.610838 7.337988 6.572934 8.732699 3.648036 23 H 4.400979 6.525092 5.994844 8.105968 2.539504 24 H 5.215847 6.384422 6.256421 8.184801 3.841783 25 H 3.412793 4.269970 2.712422 4.779853 3.367547 26 H 3.780396 6.063341 4.579775 6.866876 2.022172 27 H 3.875690 4.110547 4.564874 6.141381 3.772938 28 H 3.466677 2.732952 2.691409 4.208191 4.098031 29 H 2.960148 2.085462 3.381197 4.189145 4.534575 30 H 1.092430 4.278117 2.755953 4.610423 2.547943 31 H 4.388128 1.005385 3.199776 2.479247 6.359267 32 H 2.888871 3.210475 1.006929 2.501976 4.491343 33 H 4.624142 3.215506 2.525315 1.002570 6.630839 34 H 5.131523 2.528770 3.214822 1.002330 7.265947 35 H 3.741358 5.743061 3.595509 5.637299 3.379034 36 H 5.199251 6.044423 5.325422 7.299580 3.989343 37 H 4.907829 2.866046 4.743288 5.124850 6.063977 38 H 1.881698 3.936802 3.790973 4.967896 3.658488 39 H 5.582477 7.709234 6.709225 8.949948 3.385530 40 H 3.993401 7.097387 6.394662 8.317443 2.798993 41 C 5.058573 8.168647 7.428196 9.396938 3.589355 42 Cl 6.134975 9.144550 8.593340 10.352667 5.144936 43 Cl 5.859023 8.559240 8.053403 10.078647 4.108724 44 Cl 5.567587 8.934558 7.758347 9.848640 3.791553 16 17 18 19 20 16 O 0.000000 17 O 2.255664 0.000000 18 O 4.448091 4.503407 0.000000 19 O 3.624027 5.374063 4.174259 0.000000 20 O 3.827037 5.720868 6.000601 4.350565 0.000000 21 O 2.936846 2.743397 4.089997 5.501061 4.285645 22 O 4.243898 5.407633 5.354214 2.727428 6.489637 23 H 2.625998 3.601511 5.145843 3.338926 5.756190 24 H 3.192834 4.921709 5.883279 2.667345 5.084962 25 H 4.080202 5.123525 2.061914 2.450293 4.744472 26 H 3.763635 4.297394 2.688653 2.742657 6.139768 27 H 2.024586 4.279286 5.253199 2.692049 2.720757 28 H 3.345521 5.114550 3.899697 2.409658 2.473002 29 H 2.691281 4.023520 5.251360 4.795057 2.057987 30 H 3.362380 2.661449 2.409176 5.079843 5.495669 31 H 5.020945 6.171953 5.889703 5.950182 2.530163 32 H 4.887940 5.211834 2.411779 5.054919 5.010057 33 H 6.511361 6.910708 4.698044 6.821489 5.436252 34 H 6.568569 7.276098 5.864804 7.093519 4.628670 35 H 5.103065 5.178318 0.956994 4.286569 6.695059 36 H 4.283663 5.888088 4.582105 0.962133 5.270706 37 H 4.024494 5.858592 6.741171 5.054524 0.956360 38 H 2.872285 2.165508 4.664981 5.936226 4.815229 39 H 4.469514 5.233633 5.136719 3.326758 7.094913 40 H 3.307056 1.799702 5.507081 5.985446 7.096965 41 C 4.241790 2.899475 6.317810 6.632888 8.054171 42 Cl 5.438379 3.811526 7.728315 8.257373 9.097609 43 Cl 4.332003 3.891622 7.036508 6.254981 7.963270 44 Cl 5.271521 3.851780 6.050988 6.963789 9.057915 21 22 23 24 25 21 O 0.000000 22 O 6.750574 0.000000 23 H 5.333611 2.084320 0.000000 24 H 6.027875 2.023135 1.772610 0.000000 25 H 4.557270 4.438971 4.644171 4.745019 0.000000 26 H 5.155961 2.760329 3.023794 3.798899 2.510169 27 H 4.303437 3.990779 3.118572 2.433303 4.037474 28 H 4.049380 4.914265 4.675270 4.229262 2.312906 29 H 2.402883 6.464933 5.203340 5.178695 4.691877 30 H 2.055595 6.019548 4.926830 5.942159 3.636696 31 H 3.759516 8.224092 7.370013 7.139642 5.233507 32 H 3.392342 6.989645 6.520851 6.923903 2.896173 33 H 4.459365 9.051795 8.511040 8.707684 4.884683 34 H 4.630496 9.467309 8.802383 8.768421 5.629692 35 H 5.027607 5.254143 5.372569 6.092965 2.266360 36 H 6.308922 2.166619 3.379506 2.685794 2.982096 37 H 4.514560 6.956727 6.031670 5.361002 5.597059 38 H 0.966650 6.837780 5.200154 6.057819 5.228784 39 H 6.799238 0.956732 2.206407 2.785923 4.575761 40 H 4.542552 5.136497 3.295809 4.933184 6.130956 41 C 5.642088 5.342914 3.638476 5.318791 6.944699 42 Cl 6.388349 7.050072 5.247046 6.812527 8.493102 43 Cl 6.496926 4.528043 2.929026 4.356593 7.183955 44 Cl 6.410190 5.474226 4.300917 6.063609 6.973611 26 27 28 29 30 26 H 0.000000 27 H 4.285316 0.000000 28 H 4.022004 2.520660 0.000000 29 H 5.666291 2.870032 3.016900 0.000000 30 H 3.819850 4.865922 4.255423 4.002190 0.000000 31 H 7.058454 4.775799 3.573263 2.540206 5.146947 32 H 4.706906 5.436383 3.512982 4.331780 2.788589 33 H 6.958058 6.817182 4.771540 5.001060 4.656152 34 H 7.751313 6.593514 4.762682 4.465332 5.479557 35 H 2.549772 5.782682 4.431208 6.099644 3.279862 36 H 2.711163 3.434406 3.352753 5.714940 5.695420 37 H 6.789803 3.006916 3.359380 2.119910 5.965170 38 H 5.425704 4.514949 4.737319 2.808157 2.413110 39 H 2.454407 4.608616 5.395908 6.844785 5.831270 40 H 4.571050 5.131332 6.365632 5.593369 4.113941 41 C 5.102345 5.914471 7.284301 6.630196 5.113234 42 Cl 6.811596 7.185654 8.658845 7.483974 6.159319 43 Cl 5.234261 5.507795 7.293363 6.891932 6.150540 44 Cl 4.847447 6.895083 7.849229 7.694581 5.313838 31 32 33 34 35 31 H 0.000000 32 H 4.019270 0.000000 33 H 3.478025 2.307533 0.000000 34 H 2.289786 3.501050 1.717236 0.000000 35 H 6.713739 3.172548 5.384642 6.621362 0.000000 36 H 6.907486 5.772138 7.626142 7.987352 4.508046 37 H 2.857148 5.747478 6.067261 5.112139 7.472229 38 H 4.515770 4.285534 5.383565 5.514274 5.563260 39 H 8.636804 7.015842 9.185780 9.745332 4.957437 40 H 7.874182 6.727332 8.597948 9.035505 5.953346 41 C 8.949755 7.726835 9.656274 10.127131 6.650216 42 Cl 9.819612 8.893674 10.628632 11.012190 8.142024 43 Cl 9.326028 8.486493 10.444491 10.765234 7.293463 44 Cl 9.803742 7.849829 9.941875 10.683334 6.168635 36 37 38 39 40 36 H 0.000000 37 H 5.945868 0.000000 38 H 6.690204 4.899194 0.000000 39 H 2.789608 7.574103 6.837504 0.000000 40 H 6.252092 7.196883 3.923423 4.779316 0.000000 41 C 6.766847 8.133853 5.004961 4.887569 1.101241 42 Cl 8.457986 9.033750 5.572076 6.631279 2.368539 43 Cl 6.255844 7.997412 5.941563 4.225401 2.364599 44 Cl 6.945264 9.290442 5.918992 4.760620 2.368314 41 42 43 44 41 C 0.000000 42 Cl 1.771035 0.000000 43 Cl 1.774321 2.908727 0.000000 44 Cl 1.771630 2.906819 2.909155 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.310536 -1.245287 0.270936 2 6 0 -0.241838 -0.716121 -0.031188 3 6 0 -0.830220 2.705607 -0.601697 4 6 0 2.130134 -0.242154 0.676236 5 6 0 1.603901 0.752413 1.715178 6 6 0 0.252242 1.287828 1.209059 7 6 0 0.469427 2.087391 -0.091933 8 6 0 1.018286 1.072962 -1.102226 9 6 0 2.366703 0.537650 -0.616434 10 6 0 3.080522 -0.293288 -1.666055 11 6 0 1.065096 -1.327507 0.519519 12 7 0 4.194896 -1.000399 -1.029523 13 7 0 3.396971 -0.803543 1.122974 14 7 0 5.367201 -1.922992 0.723284 15 8 0 -0.677191 0.256681 0.964125 16 8 0 0.082285 0.033703 -1.257655 17 8 0 -1.136335 -1.594046 -0.281222 18 8 0 1.514124 0.077057 2.953458 19 8 0 1.420033 3.118027 0.095471 20 8 0 3.609784 0.549382 -2.649428 21 8 0 1.495735 -2.366308 -0.326436 22 8 0 -1.220210 3.788674 0.230423 23 1 0 -1.612452 1.953821 -0.677241 24 1 0 -0.645578 3.124421 -1.592114 25 1 0 2.303639 1.586866 1.792152 26 1 0 -0.175653 1.929692 1.983277 27 1 0 1.145669 1.550030 -2.075528 28 1 0 3.019630 1.384708 -0.397831 29 1 0 2.406631 -1.028022 -2.102135 30 1 0 0.828553 -1.725168 1.509123 31 1 0 4.878731 -1.398095 -1.650014 32 1 0 3.468681 -1.047013 2.097390 33 1 0 5.462547 -2.137721 1.697937 34 1 0 6.103302 -2.209720 0.106350 35 1 0 1.330239 0.714186 3.643450 36 1 0 0.933903 3.869601 0.448336 37 1 0 3.410693 0.193225 -3.514379 38 1 0 0.669783 -2.718754 -0.684203 39 1 0 -1.782672 3.456450 0.929421 40 1 0 -2.853729 -1.061980 -0.201284 41 6 0 -3.922922 -0.805260 -0.140853 42 17 0 -4.872949 -2.155911 -0.780977 43 17 0 -4.202283 0.655413 -1.108639 44 17 0 -4.343732 -0.507663 1.554147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2868529 0.1050298 0.0963103 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3364.0689999758 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3364.0246256382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68591 LenP2D= 140558. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.61D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000403 0.000140 -0.001222 Ang= 0.15 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2981 2901. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2981 2901. Error on total polarization charges = 0.01146 SCF Done: E(RwB97XD) = -2614.93998101 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68591 LenP2D= 140558. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053992 0.000029774 -0.000002180 2 6 0.000770736 0.000674518 -0.000766969 3 6 -0.000117232 -0.000088827 -0.000066737 4 6 0.000064171 0.000012537 -0.000185567 5 6 0.000017199 -0.000032764 -0.000018696 6 6 0.000011173 0.000069534 -0.000232811 7 6 -0.000072700 -0.000053015 0.000131477 8 6 0.000086034 0.000130165 -0.000035154 9 6 -0.000105162 0.000006880 0.000096888 10 6 -0.000016675 0.000103552 0.000115963 11 6 -0.000108127 0.000047718 0.000234845 12 7 0.000023819 0.000004944 -0.000041170 13 7 -0.000005669 0.000014270 -0.000044007 14 7 -0.000023374 -0.000006695 0.000064741 15 8 0.000462174 0.000002733 0.000410917 16 8 0.000125867 -0.000583401 -0.000047762 17 8 -0.002130332 -0.000511465 0.000294251 18 8 0.000007761 0.000026813 0.000099420 19 8 -0.000103898 -0.000079209 -0.000074283 20 8 0.000089664 0.000075507 -0.000048447 21 8 -0.000164651 -0.000294983 0.000063764 22 8 0.000044108 0.000025581 0.000020325 23 1 -0.000015098 -0.000085208 0.000193397 24 1 0.000018661 0.000038376 -0.000047399 25 1 0.000029155 0.000020811 0.000003760 26 1 -0.000005774 0.000059195 0.000023667 27 1 0.000001655 -0.000000903 -0.000016412 28 1 0.000006619 0.000047681 -0.000003979 29 1 0.000000316 0.000169648 -0.000114949 30 1 -0.000023653 -0.000031681 0.000060093 31 1 -0.000001488 0.000038655 -0.000016144 32 1 -0.000040126 -0.000037366 0.000002328 33 1 0.000012371 0.000058833 -0.000029607 34 1 -0.000010750 0.000000629 -0.000008298 35 1 0.000015197 0.000008753 0.000002754 36 1 0.000074235 0.000055815 -0.000041679 37 1 -0.000049595 -0.000028667 -0.000022447 38 1 0.000055582 -0.000073780 -0.000159894 39 1 0.000027728 0.000024585 0.000004364 40 1 -0.000320057 0.000298875 0.000271678 41 6 0.001534082 0.000096209 0.000164570 42 17 -0.000433563 0.000034557 -0.000589239 43 17 0.000210872 -0.000414246 -0.000011814 44 17 0.000004751 0.000145063 0.000366442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130332 RMS 0.000294723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583922 RMS 0.000185885 Search for a local minimum. Step number 8 out of a maximum of 264 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 5 6 7 8 DE= -5.60D-05 DEPred=-5.98D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.1352D-01 4.4225D-01 Trust test= 9.36D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00096 0.00405 0.00896 0.01049 0.01150 Eigenvalues --- 0.01257 0.01309 0.01381 0.01488 0.01504 Eigenvalues --- 0.01522 0.01539 0.01564 0.01692 0.01715 Eigenvalues --- 0.01847 0.02151 0.02488 0.02556 0.02609 Eigenvalues --- 0.02672 0.03008 0.03198 0.03509 0.03820 Eigenvalues --- 0.03920 0.04287 0.04568 0.04808 0.04936 Eigenvalues --- 0.05016 0.05049 0.05149 0.05318 0.05489 Eigenvalues --- 0.05601 0.05645 0.05921 0.05965 0.05980 Eigenvalues --- 0.06102 0.06450 0.06621 0.06834 0.07138 Eigenvalues --- 0.07551 0.07764 0.07972 0.08456 0.08979 Eigenvalues --- 0.09837 0.10666 0.11052 0.11412 0.11619 Eigenvalues --- 0.11900 0.12995 0.13051 0.13236 0.13814 Eigenvalues --- 0.14312 0.14731 0.15496 0.15922 0.15954 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16147 0.16243 0.17967 0.18941 0.19575 Eigenvalues --- 0.20654 0.22072 0.22139 0.23151 0.24514 Eigenvalues --- 0.25020 0.25788 0.26270 0.26389 0.26566 Eigenvalues --- 0.27372 0.28101 0.28957 0.29133 0.29641 Eigenvalues --- 0.29663 0.29745 0.31295 0.32134 0.34033 Eigenvalues --- 0.34246 0.34385 0.34530 0.34574 0.34616 Eigenvalues --- 0.34632 0.34731 0.35133 0.35734 0.36891 Eigenvalues --- 0.37035 0.39007 0.42275 0.43228 0.43353 Eigenvalues --- 0.44034 0.44579 0.45713 0.46448 0.46757 Eigenvalues --- 0.47289 0.47298 0.53891 0.54994 0.55309 Eigenvalues --- 0.56138 0.56179 0.56284 0.58396 0.59147 Eigenvalues --- 0.77513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.10079732D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46388 0.20583 -0.62059 -0.09389 0.04477 Iteration 1 RMS(Cart)= 0.02557635 RMS(Int)= 0.00084575 Iteration 2 RMS(Cart)= 0.00099314 RMS(Int)= 0.00004185 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00004184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51023 -0.00006 -0.00004 -0.00003 -0.00006 2.51017 R2 2.50395 -0.00013 0.00003 -0.00007 -0.00004 2.50391 R3 2.52152 0.00004 0.00001 0.00004 0.00005 2.52157 R4 2.91848 0.00004 -0.00007 0.00045 0.00038 2.91886 R5 2.75571 0.00053 0.00075 0.00077 0.00151 2.75723 R6 2.78471 0.00030 -0.00058 0.00094 0.00036 2.78507 R7 2.41515 -0.00074 0.00086 -0.00108 -0.00022 2.41493 R8 2.88524 -0.00007 -0.00057 0.00026 -0.00031 2.88493 R9 2.68418 0.00007 -0.00005 0.00013 0.00008 2.68425 R10 2.05518 -0.00020 -0.00044 0.00001 -0.00043 2.05475 R11 2.06182 -0.00002 0.00013 -0.00011 0.00002 2.06183 R12 2.89411 0.00008 -0.00029 0.00032 0.00003 2.89414 R13 2.88767 -0.00016 0.00042 -0.00059 -0.00017 2.88750 R14 2.88878 -0.00042 0.00010 -0.00084 -0.00074 2.88804 R15 2.75123 -0.00001 0.00010 -0.00004 0.00007 2.75130 R16 2.90908 0.00009 0.00004 -0.00019 -0.00015 2.90893 R17 2.67081 0.00006 0.00002 0.00007 0.00008 2.67089 R18 2.06307 -0.00001 0.00005 -0.00006 -0.00001 2.06306 R19 2.91475 0.00013 -0.00009 0.00005 -0.00004 2.91471 R20 2.66385 0.00003 0.00046 -0.00030 0.00016 2.66401 R21 2.06534 0.00003 0.00001 0.00005 0.00006 2.06540 R22 2.89751 -0.00005 -0.00047 0.00015 -0.00032 2.89719 R23 2.67313 -0.00008 0.00005 -0.00019 -0.00013 2.67300 R24 2.89121 0.00005 -0.00025 0.00054 0.00029 2.89150 R25 2.65929 -0.00022 0.00063 -0.00063 0.00000 2.65929 R26 2.06243 0.00001 -0.00004 0.00002 -0.00002 2.06241 R27 2.86697 -0.00005 0.00016 -0.00016 0.00000 2.86697 R28 2.06284 -0.00003 0.00004 -0.00010 -0.00006 2.06278 R29 2.76895 -0.00003 0.00009 -0.00005 0.00004 2.76900 R30 2.64375 -0.00004 0.00001 -0.00010 -0.00009 2.64366 R31 2.05636 0.00017 -0.00013 0.00033 0.00020 2.05656 R32 2.65921 0.00019 -0.00008 0.00025 0.00017 2.65938 R33 2.06439 -0.00001 0.00003 -0.00005 -0.00002 2.06437 R34 1.89990 -0.00001 -0.00001 -0.00001 -0.00002 1.89988 R35 1.90282 -0.00003 0.00003 -0.00004 -0.00001 1.90281 R36 1.89458 0.00002 -0.00004 0.00003 -0.00001 1.89457 R37 1.89413 0.00001 -0.00000 0.00001 0.00001 1.89414 R38 3.40094 0.00091 -0.02321 0.02150 -0.00171 3.39924 R39 1.80846 0.00001 -0.00000 0.00000 0.00000 1.80846 R40 1.81817 0.00005 -0.00014 0.00011 -0.00002 1.81815 R41 1.80726 0.00004 0.00001 0.00002 0.00003 1.80729 R42 1.82670 0.00014 0.00016 0.00005 0.00021 1.82692 R43 1.80796 0.00004 -0.00010 0.00006 -0.00004 1.80792 R44 2.08104 0.00118 -0.00085 0.00246 0.00161 2.08265 R45 3.34677 0.00058 -0.00316 0.00211 -0.00105 3.34572 R46 3.35298 0.00045 0.00004 0.00142 0.00146 3.35444 R47 3.34789 0.00034 -0.00192 0.00171 -0.00021 3.34768 A1 2.10371 -0.00004 0.00027 -0.00041 -0.00014 2.10357 A2 2.08801 0.00008 -0.00005 0.00019 0.00013 2.08814 A3 2.09131 -0.00004 -0.00022 0.00024 0.00001 2.09132 A4 1.84767 0.00001 -0.00107 0.00127 0.00021 1.84787 A5 1.88818 -0.00003 -0.00032 0.00036 0.00004 1.88822 A6 1.97154 -0.00024 -0.00340 0.00146 -0.00194 1.96960 A7 1.86951 -0.00004 0.00027 -0.00095 -0.00069 1.86882 A8 1.96365 0.00022 0.00285 -0.00117 0.00168 1.96533 A9 1.91841 0.00008 0.00165 -0.00096 0.00069 1.91909 A10 1.92502 0.00004 -0.00037 0.00005 -0.00032 1.92470 A11 1.93429 -0.00003 -0.00032 0.00005 -0.00027 1.93402 A12 1.89067 0.00005 -0.00033 0.00051 0.00019 1.89086 A13 1.95013 -0.00004 0.00046 -0.00041 0.00005 1.95018 A14 1.86039 -0.00000 0.00040 -0.00002 0.00038 1.86077 A15 1.90077 -0.00000 0.00018 -0.00016 0.00002 1.90078 A16 1.87095 -0.00004 0.00013 0.00105 0.00119 1.87213 A17 1.86631 0.00011 -0.00141 0.00177 0.00036 1.86667 A18 1.91903 0.00002 0.00012 0.00025 0.00038 1.91941 A19 1.96433 -0.00007 0.00111 -0.00235 -0.00124 1.96309 A20 1.89826 0.00009 -0.00010 -0.00012 -0.00022 1.89804 A21 1.94327 -0.00011 0.00012 -0.00049 -0.00037 1.94290 A22 1.88024 0.00000 -0.00003 0.00003 -0.00000 1.88024 A23 1.88165 0.00005 -0.00018 0.00051 0.00033 1.88198 A24 1.90072 -0.00000 -0.00035 0.00016 -0.00019 1.90052 A25 1.98065 -0.00002 -0.00005 0.00024 0.00019 1.98084 A26 1.89664 0.00000 0.00040 -0.00048 -0.00008 1.89656 A27 1.92216 -0.00003 0.00018 -0.00044 -0.00026 1.92190 A28 1.91131 -0.00006 -0.00037 -0.00054 -0.00090 1.91041 A29 1.96235 -0.00000 -0.00016 0.00036 0.00020 1.96255 A30 1.89138 -0.00003 0.00012 -0.00015 -0.00003 1.89135 A31 1.90231 0.00010 0.00063 0.00019 0.00082 1.90313 A32 1.92644 0.00003 -0.00017 0.00030 0.00013 1.92657 A33 1.86978 -0.00003 -0.00005 -0.00014 -0.00019 1.86958 A34 1.95159 -0.00002 0.00016 -0.00030 -0.00014 1.95145 A35 1.93114 0.00001 0.00056 0.00026 0.00082 1.93196 A36 1.89785 -0.00004 -0.00067 -0.00019 -0.00086 1.89699 A37 1.83714 0.00001 0.00025 -0.00005 0.00020 1.83735 A38 1.93967 0.00004 0.00031 0.00033 0.00064 1.94032 A39 1.90580 -0.00001 -0.00059 -0.00003 -0.00062 1.90518 A40 1.91533 -0.00006 -0.00121 0.00105 -0.00015 1.91517 A41 1.89999 0.00017 0.00107 -0.00031 0.00076 1.90075 A42 1.91791 0.00000 -0.00027 -0.00009 -0.00036 1.91756 A43 1.94216 -0.00009 -0.00010 -0.00029 -0.00039 1.94177 A44 1.91053 0.00006 0.00017 0.00006 0.00023 1.91076 A45 1.87753 -0.00008 0.00037 -0.00046 -0.00009 1.87744 A46 1.88674 0.00013 -0.00025 0.00021 -0.00005 1.88669 A47 1.95908 -0.00014 0.00075 -0.00207 -0.00132 1.95776 A48 1.89566 -0.00002 -0.00064 0.00088 0.00024 1.89590 A49 1.96777 -0.00004 0.00012 -0.00068 -0.00056 1.96722 A50 1.89573 -0.00007 0.00047 0.00052 0.00099 1.89672 A51 1.85680 0.00014 -0.00049 0.00130 0.00081 1.85761 A52 1.89821 0.00008 0.00013 -0.00007 0.00006 1.89827 A53 1.91176 -0.00002 -0.00005 0.00006 0.00000 1.91177 A54 1.93444 -0.00004 -0.00009 -0.00018 -0.00027 1.93417 A55 1.88421 -0.00000 0.00002 0.00032 0.00035 1.88456 A56 1.89572 -0.00003 -0.00022 -0.00014 -0.00036 1.89536 A57 1.93830 0.00003 0.00021 0.00003 0.00023 1.93854 A58 1.92311 0.00009 0.00064 -0.00032 0.00032 1.92343 A59 1.91436 0.00002 0.00021 -0.00069 -0.00048 1.91388 A60 1.85864 -0.00003 0.00010 0.00079 0.00089 1.85954 A61 1.95254 -0.00020 0.00104 -0.00187 -0.00083 1.95171 A62 1.89277 -0.00001 -0.00114 0.00090 -0.00024 1.89253 A63 1.91997 0.00014 -0.00092 0.00135 0.00043 1.92040 A64 2.19009 -0.00002 -0.00001 -0.00030 -0.00031 2.18978 A65 2.06243 -0.00001 -0.00013 0.00006 -0.00007 2.06236 A66 2.02648 0.00002 0.00014 0.00013 0.00027 2.02675 A67 2.13078 -0.00000 0.00018 -0.00049 -0.00031 2.13047 A68 2.08582 -0.00007 -0.00021 -0.00002 -0.00024 2.08558 A69 2.03997 0.00006 0.00041 0.00007 0.00048 2.04044 A70 2.11024 -0.00003 -0.00022 0.00004 -0.00018 2.11006 A71 2.11554 0.00001 0.00009 -0.00001 0.00007 2.11561 A72 2.05698 0.00002 0.00019 -0.00001 0.00017 2.05715 A73 1.99296 -0.00016 -0.00013 -0.00019 -0.00032 1.99264 A74 2.01546 -0.00006 0.00061 -0.00076 -0.00015 2.01531 A75 2.04442 -0.00158 -0.01661 -0.00830 -0.02491 2.01951 A76 1.90263 0.00000 -0.00004 0.00001 -0.00003 1.90260 A77 1.85270 -0.00016 0.00056 -0.00081 -0.00025 1.85245 A78 1.90991 0.00003 -0.00014 0.00018 0.00004 1.90995 A79 1.80305 0.00008 -0.00055 0.00027 -0.00028 1.80276 A80 1.90144 0.00003 -0.00034 0.00043 0.00009 1.90153 A81 1.89990 -0.00098 -0.00052 -0.00438 -0.00505 1.89485 A82 1.89109 0.00004 0.00204 -0.00130 0.00085 1.89194 A83 1.89893 -0.00021 0.00601 -0.00254 0.00350 1.90243 A84 1.92433 0.00030 -0.00244 0.00276 0.00027 1.92460 A85 1.92463 0.00059 -0.00383 0.00321 -0.00088 1.92375 A86 1.92428 0.00023 -0.00098 0.00200 0.00130 1.92557 A87 3.20695 -0.00032 0.02030 -0.00471 0.01574 3.22269 A88 3.14671 -0.00038 -0.04710 0.00407 -0.04304 3.10367 D1 -0.04027 0.00004 -0.00012 0.00034 0.00022 -0.04005 D2 -3.07959 0.00006 -0.00016 0.00163 0.00147 -3.07812 D3 3.12047 -0.00002 0.00025 -0.00067 -0.00042 3.12005 D4 0.08115 0.00001 0.00021 0.00062 0.00083 0.08198 D5 0.18660 -0.00003 0.00041 -0.00031 0.00010 0.18670 D6 3.07465 -0.00008 0.00220 -0.00237 -0.00017 3.07448 D7 -2.97417 0.00002 0.00005 0.00070 0.00075 -2.97342 D8 -0.08612 -0.00002 0.00183 -0.00135 0.00048 -0.08564 D9 -3.11552 0.00007 0.00146 0.00094 0.00240 -3.11313 D10 0.05826 0.00002 -0.00023 0.00029 0.00006 0.05832 D11 0.04508 0.00002 0.00182 -0.00006 0.00176 0.04684 D12 -3.06432 -0.00003 0.00013 -0.00071 -0.00058 -3.06490 D13 -1.07446 0.00005 -0.00120 0.00203 0.00084 -1.07362 D14 3.05186 0.00023 -0.00308 0.00508 0.00200 3.05386 D15 0.97485 0.00007 -0.00216 0.00339 0.00123 0.97608 D16 0.92468 -0.00000 -0.00156 0.00173 0.00017 0.92485 D17 -1.23218 0.00018 -0.00344 0.00477 0.00133 -1.23085 D18 2.97400 0.00001 -0.00252 0.00308 0.00056 2.97456 D19 3.05242 -0.00008 -0.00190 0.00171 -0.00020 3.05222 D20 0.89555 0.00010 -0.00379 0.00475 0.00096 0.89652 D21 -1.18146 -0.00006 -0.00287 0.00306 0.00020 -1.18126 D22 1.04245 -0.00006 -0.00021 -0.00065 -0.00086 1.04159 D23 -0.96950 -0.00001 0.00053 -0.00122 -0.00069 -0.97018 D24 -3.07947 -0.00022 -0.00342 0.00132 -0.00210 -3.08157 D25 -1.02647 0.00007 -0.00010 0.00121 0.00110 -1.02536 D26 0.95824 0.00005 -0.00135 0.00238 0.00102 0.95927 D27 3.09665 0.00034 0.00327 -0.00022 0.00305 3.09970 D28 2.67225 0.00000 -0.00769 0.00364 -0.00405 2.66820 D29 0.58141 0.00000 -0.00592 0.00178 -0.00414 0.57728 D30 -1.50028 -0.00015 -0.00922 0.00440 -0.00483 -1.50511 D31 1.25981 -0.00002 0.00194 0.00098 0.00292 1.26273 D32 -2.98153 -0.00001 0.00272 0.00089 0.00361 -2.97792 D33 -0.88849 -0.00004 0.00191 0.00089 0.00280 -0.88569 D34 -0.90911 0.00003 0.00185 0.00143 0.00328 -0.90583 D35 1.13274 0.00004 0.00262 0.00134 0.00397 1.13670 D36 -3.05741 0.00001 0.00182 0.00134 0.00316 -3.05425 D37 -2.99337 0.00003 0.00203 0.00128 0.00331 -2.99006 D38 -0.95152 0.00003 0.00280 0.00119 0.00399 -0.94753 D39 1.14152 0.00001 0.00200 0.00119 0.00318 1.14470 D40 -1.57450 0.00003 -0.00259 0.00205 -0.00054 -1.57504 D41 0.58528 -0.00001 -0.00295 0.00186 -0.00109 0.58418 D42 2.65986 -0.00004 -0.00224 0.00142 -0.00081 2.65905 D43 1.10372 -0.00003 -0.00052 -0.00021 -0.00072 1.10299 D44 -3.03572 -0.00002 -0.00070 0.00040 -0.00029 -3.03601 D45 -0.95039 -0.00003 -0.00078 0.00026 -0.00053 -0.95092 D46 -1.00670 0.00002 -0.00113 0.00103 -0.00010 -1.00680 D47 1.13706 0.00002 -0.00131 0.00164 0.00033 1.13738 D48 -3.06080 0.00002 -0.00140 0.00149 0.00009 -3.06071 D49 -3.11876 0.00007 -0.00049 0.00040 -0.00009 -3.11885 D50 -0.97500 0.00007 -0.00067 0.00101 0.00034 -0.97467 D51 1.11032 0.00006 -0.00076 0.00086 0.00010 1.11043 D52 -1.10660 0.00002 -0.00064 0.00233 0.00170 -1.10490 D53 2.99539 0.00008 -0.00112 0.00447 0.00335 2.99874 D54 0.94727 0.00000 -0.00056 0.00354 0.00298 0.95025 D55 0.94061 0.00009 -0.00165 0.00383 0.00218 0.94279 D56 -1.24059 0.00015 -0.00213 0.00597 0.00383 -1.23676 D57 2.99448 0.00007 -0.00157 0.00504 0.00346 2.99794 D58 3.10241 -0.00003 -0.00080 0.00151 0.00071 3.10311 D59 0.92121 0.00003 -0.00129 0.00365 0.00235 0.92357 D60 -1.12691 -0.00005 -0.00073 0.00272 0.00199 -1.12492 D61 1.10103 -0.00005 0.00183 -0.00224 -0.00042 1.10061 D62 -3.04765 -0.00010 0.00327 -0.00465 -0.00138 -3.04904 D63 -0.92703 -0.00005 0.00200 -0.00354 -0.00153 -0.92856 D64 -0.94892 -0.00003 0.00192 -0.00332 -0.00140 -0.95032 D65 1.18557 -0.00008 0.00336 -0.00572 -0.00236 1.18321 D66 -2.97698 -0.00004 0.00210 -0.00461 -0.00251 -2.97949 D67 -3.08556 -0.00001 0.00116 -0.00110 0.00005 -3.08550 D68 -0.95106 -0.00006 0.00260 -0.00351 -0.00091 -0.95197 D69 1.16957 -0.00002 0.00134 -0.00240 -0.00106 1.16851 D70 -2.66696 -0.00008 0.00031 -0.00346 -0.00315 -2.67011 D71 0.72189 -0.00002 -0.00135 -0.00145 -0.00280 0.71909 D72 -0.62321 -0.00007 0.00048 -0.00212 -0.00164 -0.62485 D73 2.76563 -0.00000 -0.00118 -0.00010 -0.00128 2.76435 D74 1.55106 -0.00017 0.00190 -0.00552 -0.00361 1.54745 D75 -1.34328 -0.00011 0.00025 -0.00350 -0.00325 -1.34653 D76 -1.12681 -0.00002 0.00065 -0.00079 -0.00014 -1.12695 D77 0.99068 0.00006 0.00109 -0.00069 0.00040 0.99107 D78 3.05401 0.00001 0.00100 -0.00074 0.00026 3.05427 D79 3.07461 -0.00007 0.00092 -0.00160 -0.00067 3.07393 D80 -1.09109 0.00001 0.00136 -0.00150 -0.00014 -1.09123 D81 0.97224 -0.00005 0.00128 -0.00155 -0.00028 0.97197 D82 0.92992 -0.00002 0.00044 -0.00085 -0.00041 0.92952 D83 3.04741 0.00006 0.00087 -0.00074 0.00013 3.04754 D84 -1.17244 0.00001 0.00079 -0.00080 -0.00001 -1.17245 D85 2.97615 0.00000 0.00049 -0.00007 0.00042 2.97656 D86 -1.22608 0.00003 0.00030 0.00046 0.00076 -1.22532 D87 0.90448 -0.00001 0.00091 -0.00032 0.00060 0.90508 D88 -3.08939 0.00008 0.00181 0.00085 0.00266 -3.08673 D89 1.09604 0.00007 0.00089 0.00073 0.00162 1.09766 D90 -0.96500 0.00004 0.00129 0.00062 0.00191 -0.96309 D91 1.04045 0.00005 0.00185 0.00062 0.00247 1.04292 D92 -1.05731 0.00005 0.00092 0.00050 0.00143 -1.05588 D93 -3.11834 0.00002 0.00132 0.00040 0.00172 -3.11662 D94 -1.00852 0.00001 0.00163 0.00051 0.00214 -1.00638 D95 -3.10628 0.00000 0.00071 0.00039 0.00110 -3.10518 D96 1.11587 -0.00002 0.00110 0.00029 0.00139 1.11726 D97 -1.04098 -0.00002 -0.00020 0.00035 0.00015 -1.04083 D98 1.08165 -0.00003 -0.00033 0.00003 -0.00030 1.08135 D99 -3.11700 0.00004 -0.00022 0.00041 0.00019 -3.11681 D100 3.07460 0.00002 -0.00230 0.00073 -0.00157 3.07302 D101 -1.07918 -0.00002 -0.00250 0.00083 -0.00167 -1.08085 D102 0.97289 -0.00002 -0.00158 0.00005 -0.00154 0.97136 D103 -1.09739 0.00001 -0.00165 0.00048 -0.00117 -1.09857 D104 1.03202 -0.00003 -0.00185 0.00058 -0.00126 1.03075 D105 3.08409 -0.00003 -0.00093 -0.00020 -0.00113 3.08295 D106 0.98633 0.00006 -0.00145 0.00083 -0.00062 0.98571 D107 3.11574 0.00002 -0.00164 0.00093 -0.00071 3.11502 D108 -1.11538 0.00003 -0.00072 0.00014 -0.00058 -1.11596 D109 0.66942 -0.00000 0.00509 -0.00149 0.00360 0.67302 D110 -1.48602 0.00002 0.00514 -0.00120 0.00394 -1.48208 D111 2.77813 -0.00002 0.00500 -0.00131 0.00370 2.78183 D112 1.13195 0.00001 0.00121 -0.00236 -0.00116 1.13080 D113 -2.97521 -0.00011 0.00207 -0.00533 -0.00326 -2.97848 D114 -0.92187 -0.00000 0.00185 -0.00380 -0.00195 -0.92383 D115 -0.97209 -0.00010 0.00073 -0.00248 -0.00175 -0.97384 D116 1.20392 -0.00022 0.00159 -0.00545 -0.00386 1.20007 D117 -3.02592 -0.00012 0.00137 -0.00392 -0.00255 -3.02847 D118 -3.04505 0.00001 0.00023 -0.00177 -0.00155 -3.04660 D119 -0.86904 -0.00011 0.00109 -0.00474 -0.00366 -0.87269 D120 1.18430 0.00000 0.00086 -0.00321 -0.00235 1.18196 D121 -1.04394 -0.00004 0.00182 -0.00217 -0.00035 -1.04429 D122 1.06911 -0.00007 0.00096 -0.00125 -0.00029 1.06882 D123 -3.12145 -0.00010 0.00134 -0.00164 -0.00029 -3.12174 D124 -0.78851 -0.00001 0.00134 -0.00339 -0.00205 -0.79056 D125 -2.84408 -0.00004 0.00127 -0.00378 -0.00250 -2.84659 D126 1.29436 -0.00003 0.00111 -0.00372 -0.00262 1.29174 D127 -2.92440 -0.00004 0.00102 -0.00159 -0.00057 -2.92497 D128 1.30321 -0.00007 0.00095 -0.00198 -0.00103 1.30219 D129 -0.84153 -0.00006 0.00078 -0.00193 -0.00114 -0.84267 D130 1.28265 -0.00003 0.00068 -0.00267 -0.00199 1.28066 D131 -0.77292 -0.00006 0.00061 -0.00306 -0.00244 -0.77536 D132 -2.91766 -0.00005 0.00045 -0.00300 -0.00256 -2.92022 D133 0.35833 0.00002 -0.00086 0.00183 0.00097 0.35930 D134 -2.88366 -0.00001 -0.00084 0.00057 -0.00027 -2.88393 D135 2.43129 0.00003 -0.00084 0.00204 0.00121 2.43249 D136 -0.81071 0.00001 -0.00082 0.00078 -0.00004 -0.81074 D137 -1.74857 0.00004 -0.00070 0.00218 0.00148 -1.74708 D138 1.29262 0.00002 -0.00068 0.00092 0.00024 1.29286 D139 -2.34363 0.00002 -0.00203 -0.00005 -0.00208 -2.34571 D140 1.87526 -0.00006 -0.00216 -0.00019 -0.00235 1.87291 D141 -0.20118 -0.00003 -0.00203 -0.00023 -0.00226 -0.20344 D142 -0.53501 0.00004 0.00236 0.00234 0.00470 -0.53031 D143 -2.67451 0.00005 0.00069 0.00451 0.00520 -2.66931 D144 1.50381 0.00010 0.00207 0.00368 0.00576 1.50957 D145 2.98947 -0.00018 0.05329 0.00370 0.05681 3.04628 D146 0.89608 0.00015 0.07400 0.00226 0.07600 0.97208 D147 -1.21663 0.00001 0.05335 0.00444 0.05823 -1.15840 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.201157 0.001800 NO RMS Displacement 0.025831 0.001200 NO Predicted change in Energy=-4.918885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088430 -0.072614 0.652509 2 6 0 0.810323 1.188908 -1.418372 3 6 0 3.331653 -0.965188 -0.232690 4 6 0 -0.729588 0.492271 0.451219 5 6 0 0.355757 0.869732 1.463683 6 6 0 1.719429 0.728062 0.763760 7 6 0 1.957472 -0.751041 0.396913 8 6 0 0.845089 -1.104642 -0.597098 9 6 0 -0.518066 -0.976277 0.085970 10 6 0 -1.651405 -1.524705 -0.760478 11 6 0 -0.562065 1.422944 -0.749383 12 7 0 -2.925458 -1.098337 -0.175609 13 7 0 -2.046068 0.639329 1.055342 14 7 0 -4.309746 0.228530 1.097717 15 8 0 1.808760 1.511819 -0.404609 16 8 0 0.940154 -0.249730 -1.710833 17 8 0 0.961826 1.867378 -2.490669 18 8 0 0.088183 2.181774 1.915985 19 8 0 1.845394 -1.583990 1.534638 20 8 0 -1.614482 -2.923063 -0.742391 21 8 0 -1.587177 1.244333 -1.696850 22 8 0 4.348362 -0.845364 0.751999 23 1 0 3.489072 -0.277202 -1.059837 24 1 0 3.381085 -1.988017 -0.609284 25 1 0 0.317901 0.169181 2.300139 26 1 0 2.495793 1.080380 1.447647 27 1 0 0.978242 -2.127241 -0.954418 28 1 0 -0.505552 -1.565734 1.004623 29 1 0 -1.592566 -1.144905 -1.778639 30 1 0 -0.560796 2.454347 -0.389406 31 1 0 -3.745589 -1.579324 -0.502434 32 1 0 -2.193080 1.448556 1.636236 33 1 0 -4.457752 1.013226 1.703920 34 1 0 -5.103394 -0.335098 0.858716 35 1 0 0.664409 2.380794 2.653679 36 1 0 2.707873 -1.571985 1.960857 37 1 0 -1.727659 -3.255867 -1.631821 38 1 0 -1.170709 1.510470 -2.527727 39 1 0 4.633649 0.066825 0.794594 40 1 0 2.659409 2.278399 -2.920730 41 6 0 3.664437 2.568683 -3.267518 42 17 0 3.511549 3.347800 -4.849984 43 17 0 4.657518 1.103077 -3.396956 44 17 0 4.375898 3.692787 -2.097695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591325 0.000000 3 C 6.541998 3.521800 0.000000 4 C 2.433876 2.520318 4.368707 0.000000 5 C 3.661755 2.935089 3.885945 1.531514 0.000000 6 C 4.875343 2.408434 2.541511 2.480114 1.539339 7 C 5.097717 2.893892 1.526642 2.961260 2.516027 8 C 4.254312 2.436406 2.516991 2.475623 2.895586 9 C 2.782866 2.952235 3.862902 1.527999 2.463617 10 C 2.483977 3.722450 5.042072 2.527083 3.835221 11 C 3.253385 1.544594 4.596867 1.528287 2.458882 12 N 1.328324 4.553242 6.258789 2.782946 4.162565 13 N 1.325012 3.818412 5.757898 1.455923 2.447160 14 N 1.334358 5.785166 7.847671 3.647609 4.723557 15 O 5.254560 1.459062 2.912787 2.866205 2.452347 16 O 4.673996 1.473794 2.901044 2.830737 3.416470 17 O 5.481579 1.277926 4.328739 3.661489 4.123047 18 O 4.095059 3.553197 5.004026 2.380905 1.413375 19 O 5.234982 4.180981 2.390676 3.480688 2.871376 20 O 3.499047 4.821301 5.343906 3.724547 4.809771 21 O 3.083439 2.414255 5.587543 2.432130 3.728845 22 O 7.477495 4.622391 1.420446 5.259783 4.403288 23 H 6.799818 3.074690 1.087325 4.546699 4.183452 24 H 6.864074 4.166088 1.091075 4.916719 4.649357 25 H 3.791602 3.887113 4.096917 2.149448 1.091725 26 H 5.757187 3.326658 2.776067 3.426635 2.150439 27 H 4.831308 3.352656 2.722095 3.428461 3.900839 28 H 3.004106 3.897497 4.076241 2.142855 2.623753 29 H 3.049245 3.369028 5.164319 2.897817 4.285718 30 H 3.722910 2.130745 5.183526 2.141235 2.604806 31 H 2.008962 5.409103 7.108959 3.781167 5.165707 32 H 2.020725 4.291676 6.312031 2.112003 2.619424 33 H 2.039499 6.126352 8.266766 3.967349 4.821636 34 H 2.042424 6.517651 8.528669 4.469985 5.623160 35 H 4.909959 4.245407 5.161484 3.218785 1.947990 36 H 6.128379 4.758404 2.359863 4.284425 3.426603 37 H 4.147645 5.122787 5.727253 4.402697 5.562673 38 H 4.037042 2.293155 5.627375 3.178905 4.321111 39 H 7.724645 4.557862 1.953345 5.391031 4.403714 40 H 7.164702 2.619768 4.265950 5.103488 5.149197 41 C 8.242832 3.670025 4.670029 6.119473 6.018145 42 Cl 9.248588 4.871693 6.320889 7.365056 7.480791 43 Cl 8.819305 4.327016 4.006023 6.648492 6.495030 44 Cl 8.801027 4.409559 5.124980 6.542649 6.067503 6 7 8 9 10 6 C 0.000000 7 C 1.542396 0.000000 8 C 2.444424 1.533129 0.000000 9 C 2.893192 2.505136 1.530115 0.000000 10 C 4.331373 3.868088 2.536854 1.517137 0.000000 11 C 2.824478 3.519697 2.896889 2.540868 3.142518 12 N 5.078693 4.928631 3.794038 2.424636 1.465290 13 N 3.777812 4.288938 3.759094 2.425831 2.852368 14 N 6.059044 6.381905 5.587672 4.105123 3.686937 15 O 1.409731 2.405221 2.794921 3.441716 4.617344 16 O 2.772537 2.393500 1.407238 2.425443 3.040545 17 O 3.530342 4.023128 3.525925 4.112849 4.618308 18 O 2.470196 3.795158 4.205832 3.699971 4.891586 19 O 2.440431 1.414491 2.403057 2.837939 4.183142 20 O 5.168576 4.332961 3.062231 2.382915 1.398962 21 O 4.153887 4.574920 3.555708 3.041801 2.923781 22 O 3.063837 2.418955 3.763005 4.913538 6.224653 23 H 2.732709 2.166204 2.808813 4.225960 5.298149 24 H 3.467482 2.137572 2.685474 4.087832 5.056033 25 H 2.153390 2.675308 3.208510 2.629347 4.014324 26 H 1.092964 2.178976 3.417621 3.894529 5.372294 27 H 3.413832 2.163079 1.091383 2.155473 2.704757 28 H 3.204692 2.664493 2.145308 1.091577 2.104815 29 H 4.576146 4.182215 2.709211 2.158646 1.088285 30 H 3.083712 4.151443 3.832239 3.463668 4.142461 31 H 6.065782 5.832648 4.616125 3.335684 2.110729 32 H 4.072844 4.858110 4.553798 3.329987 3.857192 33 H 6.254821 6.780560 6.156311 4.700745 4.515521 34 H 6.905812 7.088165 6.172199 4.693983 3.994143 35 H 2.723304 4.071043 4.769535 4.388770 5.680879 36 H 2.774937 1.919107 3.198672 3.778459 5.139183 37 H 5.787307 4.895928 3.509623 3.100073 1.939581 38 H 4.449601 4.842878 3.824864 3.666233 3.544930 39 H 2.988455 2.826478 4.202657 5.303808 6.667318 40 H 4.106407 4.547194 4.487315 5.452477 6.141124 41 C 4.839643 5.230903 5.345389 6.426971 7.162350 42 Cl 6.448942 6.837074 6.709791 7.700590 8.192769 43 Cl 5.107305 5.012130 5.219947 6.575801 7.325215 44 Cl 4.902484 5.640874 6.142779 7.107703 8.083240 11 12 13 14 15 11 C 0.000000 12 N 3.503098 0.000000 13 N 2.464416 2.303920 0.000000 14 N 4.345517 2.301779 2.301041 0.000000 15 O 2.397411 5.410931 4.213359 6.429614 0.000000 16 O 2.445176 4.244997 4.166494 5.973118 2.358761 17 O 2.356235 5.409801 4.809337 6.584209 2.279335 18 O 2.846547 4.920968 2.770356 4.881240 2.965532 19 O 4.478198 5.091349 4.507366 6.431320 3.653225 20 O 4.471623 2.317224 4.013571 4.536848 5.612563 21 O 1.407284 3.097301 2.855026 4.031606 3.643325 22 O 5.613525 7.337092 6.571535 8.731301 3.652894 23 H 4.404383 6.527045 5.995981 8.107550 2.540349 24 H 5.215621 6.383736 6.255231 8.183876 3.842258 25 H 3.412601 4.272623 2.712731 4.781680 3.367640 26 H 3.780845 6.063971 4.580059 6.867567 2.022129 27 H 3.875358 4.111456 4.565030 6.141966 3.772905 28 H 3.465822 2.732646 2.690365 4.207130 4.100403 29 H 2.952143 2.085300 3.379438 4.188415 4.529366 30 H 1.092419 4.273044 2.754564 4.606564 2.550173 31 H 4.382855 1.005375 3.199603 2.479334 6.357321 32 H 2.889990 3.210268 1.006925 2.501748 4.492635 33 H 4.622006 3.215470 2.525207 1.002564 6.630509 34 H 5.128387 2.528985 3.214873 1.002334 7.265325 35 H 3.741997 5.744246 3.596396 5.638748 3.379020 36 H 5.196873 6.043447 5.320698 7.296153 3.989195 37 H 4.901895 2.865347 4.742867 5.124313 6.061612 38 H 1.881653 3.926510 3.789924 4.963947 3.658534 39 H 5.587340 7.709669 6.709275 8.949992 3.392064 40 H 3.977995 7.080168 6.374732 8.301747 2.764438 41 C 5.051440 8.150684 7.417506 9.387183 3.571659 42 Cl 6.092154 9.113341 8.549608 10.309106 5.102125 43 Cl 5.861400 8.527886 8.060775 10.068702 4.151703 44 Cl 5.599430 8.941985 7.778618 9.881911 3.770062 16 17 18 19 20 16 O 0.000000 17 O 2.256272 0.000000 18 O 4.448806 4.503409 0.000000 19 O 3.623919 5.375475 4.173032 0.000000 20 O 3.822402 5.713333 6.002116 4.353013 0.000000 21 O 2.935953 2.741486 4.091235 5.497678 4.275387 22 O 4.246906 5.416871 5.354210 2.724508 6.488879 23 H 2.630881 3.610191 5.144718 3.337764 5.757397 24 H 3.192678 4.925088 5.882801 2.667955 5.084066 25 H 4.080513 5.123510 2.061765 2.448027 4.749007 26 H 3.763669 4.299158 2.688680 2.743985 6.141514 27 H 2.024516 4.279874 5.253478 2.691184 2.720388 28 H 3.345987 5.114345 3.902168 2.410020 2.474698 29 H 2.687118 4.013197 5.248043 4.794807 2.058189 30 H 3.363191 2.660491 2.410456 5.079356 5.491029 31 H 5.018390 6.163813 5.890027 5.950528 2.530777 32 H 4.889192 5.211544 2.412474 5.051330 5.010359 33 H 6.510989 6.906227 4.698510 6.819372 5.437186 34 H 6.567673 7.270225 5.865571 7.092408 4.629645 35 H 5.103396 5.178452 0.956994 4.285614 6.697577 36 H 4.284214 5.890159 4.577717 0.962121 5.274061 37 H 4.019991 5.849666 6.741821 5.058493 0.956376 38 H 2.867292 2.162513 4.667123 5.930883 4.800061 39 H 4.474291 5.245687 5.137294 3.323736 7.095132 40 H 3.288028 1.798799 5.478536 5.952392 7.075770 41 C 4.217635 2.898177 6.309358 6.604113 8.025119 42 Cl 5.422967 3.776123 7.671857 8.237841 9.081423 43 Cl 4.300221 3.881192 7.090117 6.280843 7.911670 44 Cl 5.243801 3.891328 6.064429 6.887791 9.027236 21 22 23 24 25 21 O 0.000000 22 O 6.752356 0.000000 23 H 5.337523 2.084211 0.000000 24 H 6.026152 2.023455 1.772440 0.000000 25 H 4.556445 4.435162 4.641662 4.743558 0.000000 26 H 5.156102 2.761237 3.019455 3.798653 2.510029 27 H 4.301174 3.989082 3.120581 2.431492 4.037543 28 H 4.045287 4.913576 4.677534 4.229535 2.316542 29 H 2.390644 6.464401 5.205058 5.178362 4.691816 30 H 2.055967 6.024179 4.930747 5.943178 3.636997 31 H 3.749455 8.223403 7.372011 7.139183 5.236759 32 H 3.393860 6.988163 6.521802 6.922695 2.895271 33 H 4.456327 9.050312 8.512083 8.706648 4.886179 34 H 4.624857 9.466121 8.804241 8.767756 5.632267 35 H 5.028745 5.253190 5.369717 6.092107 2.266338 36 H 6.305388 2.163451 3.378065 2.689223 2.976364 37 H 4.502862 6.957813 6.034393 5.362117 5.601392 38 H 0.966763 6.838619 5.202310 6.052988 5.227171 39 H 6.803858 0.956709 2.206202 2.786066 4.571961 40 H 4.538795 5.108757 3.268388 4.905701 6.098273 41 C 5.639179 5.317893 3.606061 5.282992 6.925007 42 Cl 6.353253 7.047347 5.244651 6.817001 8.451466 43 Cl 6.473525 4.594108 2.955092 4.353764 7.222281 44 Cl 6.458627 5.358762 4.198146 5.956220 6.944357 26 27 28 29 30 26 H 0.000000 27 H 4.285057 0.000000 28 H 4.025700 2.520868 0.000000 29 H 5.663524 2.872870 3.017490 0.000000 30 H 3.821687 4.866090 4.255281 3.993637 0.000000 31 H 7.059158 4.776933 3.573409 2.540262 5.140641 32 H 4.707086 5.436460 3.511784 4.329899 2.789121 33 H 6.958590 6.817575 4.770737 4.999504 4.652431 34 H 7.752294 6.594356 4.761922 4.465125 5.474852 35 H 2.549423 5.782667 4.434329 6.096715 3.281295 36 H 2.709871 3.434932 3.352689 5.714893 5.693793 37 H 6.791445 3.009082 3.361687 2.120370 5.959171 38 H 5.425110 4.508463 4.731064 2.791077 2.415640 39 H 2.454424 4.608141 5.396364 6.845113 5.838182 40 H 4.532631 5.109048 6.340562 5.576976 4.099790 41 C 5.080705 5.883688 7.261777 6.606328 5.113628 42 Cl 6.770016 7.181167 8.634601 7.461202 6.105654 43 Cl 5.305069 5.471565 7.290661 6.836368 6.172689 44 Cl 4.788415 6.835487 7.816967 7.689449 5.368699 31 32 33 34 35 31 H 0.000000 32 H 4.018987 0.000000 33 H 3.478001 2.307126 0.000000 34 H 2.290079 3.500840 1.717323 0.000000 35 H 6.715033 3.173248 5.385983 6.623104 0.000000 36 H 6.907607 5.766142 7.622041 7.985017 4.503355 37 H 2.856283 5.747035 6.066772 5.111678 7.473918 38 H 4.503182 4.288084 5.381332 5.508187 5.565257 39 H 8.637345 7.015823 9.185647 9.745545 4.956361 40 H 7.858383 6.708296 8.581493 9.020847 5.921532 41 C 8.930853 7.720881 9.649072 10.115958 6.640485 42 Cl 9.789985 8.844262 10.578925 10.971336 8.083704 43 Cl 9.283628 8.507825 10.445820 10.744975 7.361227 44 Cl 9.813184 7.882277 9.983271 10.715465 6.170254 36 37 38 39 40 36 H 0.000000 37 H 5.951197 0.000000 38 H 6.685231 4.881681 0.000000 39 H 2.784686 7.575884 6.841966 0.000000 40 H 6.217531 7.178841 3.926063 4.753138 0.000000 41 C 6.737659 8.104048 5.004572 4.868205 1.102093 42 Cl 8.440245 9.022987 5.540054 6.624589 2.364695 43 Cl 6.297875 7.930106 5.906755 4.317810 2.366561 44 Cl 6.853610 9.260359 5.975976 4.645361 2.371543 41 42 43 44 41 C 0.000000 42 Cl 1.770479 0.000000 43 Cl 1.775095 2.909178 0.000000 44 Cl 1.771517 2.905376 2.911011 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.313795 -1.226935 0.275541 2 6 0 -0.240808 -0.725853 -0.015610 3 6 0 -0.849218 2.691172 -0.612986 4 6 0 2.130418 -0.230412 0.679963 5 6 0 1.601256 0.769976 1.711828 6 6 0 0.244819 1.292569 1.205329 7 6 0 0.454417 2.081925 -0.103094 8 6 0 1.004501 1.061642 -1.106546 9 6 0 2.357722 0.537691 -0.621241 10 6 0 3.069215 -0.302370 -1.665166 11 6 0 1.072287 -1.323690 0.535879 12 7 0 4.190411 -0.997084 -1.026915 13 7 0 3.402203 -0.780273 1.127097 14 7 0 5.375714 -1.894922 0.730109 15 8 0 -0.679381 0.253771 0.972750 16 8 0 0.074024 0.015685 -1.249738 17 8 0 -1.128361 -1.613667 -0.254629 18 8 0 1.519870 0.105498 2.956607 19 8 0 1.401209 3.118206 0.071524 20 8 0 3.588525 0.530929 -2.661673 21 8 0 1.507526 -2.365599 -0.304026 22 8 0 -1.237547 3.782174 0.209560 23 1 0 -1.629593 1.936640 -0.676013 24 1 0 -0.670880 3.099394 -1.608975 25 1 0 2.296069 1.609371 1.779001 26 1 0 -0.184505 1.938775 1.975180 27 1 0 1.125450 1.531149 -2.084324 28 1 0 3.008432 1.389327 -0.414281 29 1 0 2.396000 -1.045490 -2.088151 30 1 0 0.842605 -1.715226 1.529522 31 1 0 4.872422 -1.399308 -1.646477 32 1 0 3.480023 -1.012727 2.103728 33 1 0 5.475725 -2.099976 1.706370 34 1 0 6.110035 -2.185331 0.112769 35 1 0 1.333802 0.747752 3.641243 36 1 0 0.913592 3.869529 0.422836 37 1 0 3.387591 0.162570 -3.521087 38 1 0 0.682914 -2.723412 -0.659856 39 1 0 -1.795974 3.456261 0.914708 40 1 0 -2.835822 -1.056296 -0.156677 41 6 0 -3.908273 -0.804015 -0.128201 42 17 0 -4.833796 -2.215381 -0.663039 43 17 0 -4.190667 0.566544 -1.220348 44 17 0 -4.355177 -0.371353 1.530519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870718 0.1053523 0.0966712 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3366.0582288646 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3366.0137955884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68613 LenP2D= 140631. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.60D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999956 0.009242 -0.000061 -0.001487 Ang= 1.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2978. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2233 1975. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2978. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2238 322. Error on total polarization charges = 0.01145 SCF Done: E(RwB97XD) = -2614.94002641 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68613 LenP2D= 140631. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002844 0.000042660 -0.000113407 2 6 0.000218420 0.000567304 -0.000343772 3 6 -0.000082971 -0.000121121 -0.000059203 4 6 0.000031634 0.000043524 -0.000128661 5 6 -0.000080594 -0.000058640 0.000061336 6 6 -0.000058454 0.000096729 -0.000127067 7 6 0.000009818 -0.000083699 0.000094764 8 6 -0.000003880 0.000093067 -0.000023076 9 6 -0.000093104 0.000038680 0.000044825 10 6 -0.000029791 -0.000000654 -0.000010955 11 6 -0.000078276 -0.000026581 0.000331234 12 7 0.000005426 -0.000074863 0.000075608 13 7 0.000000260 0.000012799 0.000076422 14 7 0.000008786 -0.000015551 0.000084229 15 8 0.000232392 -0.000064759 0.000066931 16 8 0.000214428 -0.000356062 -0.000047549 17 8 -0.001498595 -0.000565844 0.000455749 18 8 -0.000027968 0.000022011 0.000014423 19 8 -0.000211755 0.000015248 -0.000006095 20 8 0.000059857 0.000024359 -0.000012720 21 8 -0.000000418 0.000083661 -0.000124133 22 8 0.000022433 0.000019734 -0.000004876 23 1 0.000069916 0.000020945 -0.000004636 24 1 0.000064083 0.000064794 -0.000034430 25 1 0.000059487 0.000003110 -0.000005594 26 1 -0.000009889 0.000055666 0.000016309 27 1 -0.000044669 0.000002793 -0.000022014 28 1 0.000057978 0.000013751 -0.000028670 29 1 0.000014776 -0.000076583 0.000027346 30 1 0.000025566 -0.000002243 -0.000045669 31 1 0.000003047 0.000027776 -0.000019802 32 1 -0.000005763 -0.000025078 -0.000005831 33 1 -0.000007881 0.000048640 -0.000022829 34 1 -0.000004704 0.000008732 -0.000010431 35 1 0.000009865 -0.000003128 -0.000009234 36 1 0.000134612 0.000002276 -0.000054650 37 1 -0.000039725 -0.000007602 0.000014504 38 1 -0.000033902 0.000011063 -0.000093807 39 1 0.000049132 0.000045709 0.000002401 40 1 0.000172715 0.000174507 -0.000068153 41 6 0.001088972 -0.000090655 0.000228287 42 17 -0.000367485 0.000120531 -0.000842274 43 17 -0.000025881 -0.000100673 0.000107245 44 17 0.000154947 0.000013669 0.000567926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498595 RMS 0.000221482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587416 RMS 0.000165151 Search for a local minimum. Step number 9 out of a maximum of 264 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 5 6 7 8 9 DE= -4.54D-05 DEPred=-4.92D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 7.4378D-01 3.7727D-01 Trust test= 9.23D-01 RLast= 1.26D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00068 0.00409 0.00896 0.01074 0.01147 Eigenvalues --- 0.01259 0.01331 0.01416 0.01495 0.01504 Eigenvalues --- 0.01517 0.01553 0.01658 0.01687 0.01717 Eigenvalues --- 0.02011 0.02222 0.02498 0.02556 0.02594 Eigenvalues --- 0.02648 0.03007 0.03223 0.03475 0.03542 Eigenvalues --- 0.03945 0.04330 0.04569 0.04810 0.04939 Eigenvalues --- 0.05022 0.05043 0.05178 0.05324 0.05514 Eigenvalues --- 0.05641 0.05654 0.05923 0.05964 0.06000 Eigenvalues --- 0.06126 0.06452 0.06639 0.06829 0.07135 Eigenvalues --- 0.07549 0.07764 0.07994 0.08663 0.08961 Eigenvalues --- 0.09573 0.10417 0.11092 0.11283 0.11416 Eigenvalues --- 0.11890 0.12791 0.13244 0.13533 0.13813 Eigenvalues --- 0.14365 0.14752 0.15507 0.15949 0.15976 Eigenvalues --- 0.15996 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16240 0.16334 0.17992 0.19403 0.19665 Eigenvalues --- 0.20560 0.22074 0.22175 0.23153 0.24606 Eigenvalues --- 0.25025 0.25847 0.26244 0.26495 0.26961 Eigenvalues --- 0.27673 0.28061 0.28799 0.29091 0.29645 Eigenvalues --- 0.29723 0.29767 0.31071 0.33458 0.34117 Eigenvalues --- 0.34251 0.34381 0.34535 0.34575 0.34616 Eigenvalues --- 0.34633 0.34748 0.35175 0.35901 0.36907 Eigenvalues --- 0.38877 0.39583 0.42270 0.43230 0.43354 Eigenvalues --- 0.44540 0.45649 0.45775 0.46458 0.46757 Eigenvalues --- 0.47291 0.47299 0.53888 0.55032 0.55324 Eigenvalues --- 0.56138 0.56189 0.56286 0.58395 0.59154 Eigenvalues --- 0.77410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.34484142D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47743 0.12422 -0.36507 -0.36087 0.08137 RFO-DIIS coefs: 0.04292 Iteration 1 RMS(Cart)= 0.02670581 RMS(Int)= 0.00090660 Iteration 2 RMS(Cart)= 0.00103935 RMS(Int)= 0.00005066 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00005065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51017 0.00003 -0.00009 0.00006 -0.00002 2.51014 R2 2.50391 -0.00001 0.00007 -0.00007 0.00001 2.50392 R3 2.52157 0.00003 0.00008 -0.00001 0.00007 2.52164 R4 2.91886 0.00008 0.00069 -0.00033 0.00036 2.91922 R5 2.75723 0.00005 0.00266 -0.00058 0.00209 2.75932 R6 2.78507 0.00023 0.00149 0.00013 0.00163 2.78670 R7 2.41493 -0.00067 -0.00052 -0.00055 -0.00107 2.41386 R8 2.88493 0.00015 -0.00110 0.00092 -0.00017 2.88476 R9 2.68425 0.00006 0.00015 0.00001 0.00016 2.68441 R10 2.05475 0.00003 -0.00093 0.00045 -0.00049 2.05426 R11 2.06183 -0.00005 0.00008 -0.00013 -0.00004 2.06179 R12 2.89414 0.00003 -0.00033 0.00021 -0.00012 2.89403 R13 2.88750 0.00005 0.00021 -0.00018 0.00003 2.88753 R14 2.88804 0.00002 -0.00069 0.00022 -0.00047 2.88757 R15 2.75130 0.00000 0.00037 -0.00020 0.00016 2.75146 R16 2.90893 0.00003 0.00032 -0.00021 0.00011 2.90904 R17 2.67089 0.00002 0.00014 -0.00001 0.00013 2.67102 R18 2.06306 -0.00001 -0.00003 0.00003 -0.00000 2.06306 R19 2.91471 0.00005 0.00014 0.00005 0.00019 2.91490 R20 2.66401 -0.00018 0.00038 -0.00039 -0.00001 2.66399 R21 2.06540 0.00002 0.00013 0.00001 0.00014 2.06554 R22 2.89719 0.00001 -0.00065 0.00028 -0.00038 2.89682 R23 2.67300 -0.00006 -0.00001 -0.00012 -0.00013 2.67287 R24 2.89150 0.00005 0.00019 0.00001 0.00019 2.89169 R25 2.65929 -0.00013 0.00041 -0.00049 -0.00008 2.65922 R26 2.06241 -0.00000 0.00001 0.00001 0.00002 2.06243 R27 2.86697 0.00000 0.00014 -0.00007 0.00007 2.86704 R28 2.06278 -0.00003 -0.00007 -0.00001 -0.00008 2.06270 R29 2.76900 0.00002 0.00008 0.00000 0.00008 2.76908 R30 2.64366 -0.00002 -0.00004 -0.00002 -0.00006 2.64360 R31 2.05656 -0.00005 -0.00004 0.00002 -0.00002 2.05654 R32 2.65938 0.00016 0.00008 0.00030 0.00038 2.65976 R33 2.06437 -0.00002 -0.00000 -0.00003 -0.00003 2.06434 R34 1.89988 -0.00001 -0.00003 0.00000 -0.00003 1.89985 R35 1.90281 -0.00003 0.00003 -0.00004 -0.00002 1.90280 R36 1.89457 0.00002 -0.00006 0.00005 -0.00000 1.89457 R37 1.89414 0.00000 0.00000 0.00001 0.00001 1.89415 R38 3.39924 0.00099 0.00122 0.01584 0.01706 3.41630 R39 1.80846 -0.00000 -0.00002 0.00002 -0.00001 1.80845 R40 1.81815 0.00010 -0.00007 0.00014 0.00007 1.81821 R41 1.80729 -0.00000 -0.00001 0.00002 0.00001 1.80729 R42 1.82692 0.00007 0.00025 0.00005 0.00029 1.82721 R43 1.80792 0.00006 -0.00008 0.00009 0.00001 1.80793 R44 2.08265 0.00074 -0.00001 0.00096 0.00095 2.08360 R45 3.34572 0.00084 -0.00305 0.00266 -0.00039 3.34533 R46 3.35444 0.00005 0.00055 0.00009 0.00065 3.35509 R47 3.34768 0.00045 -0.00122 0.00109 -0.00013 3.34755 A1 2.10357 0.00001 0.00027 -0.00014 0.00013 2.10370 A2 2.08814 0.00005 -0.00016 0.00025 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0.35975 D134 -2.88393 -0.00001 -0.00093 -0.00040 -0.00133 -2.88526 D135 2.43249 -0.00001 0.00019 0.00032 0.00051 2.43300 D136 -0.81074 -0.00002 -0.00097 -0.00029 -0.00127 -0.81201 D137 -1.74708 -0.00001 0.00040 0.00014 0.00054 -1.74654 D138 1.29286 -0.00003 -0.00076 -0.00047 -0.00123 1.29163 D139 -2.34571 -0.00003 -0.00222 -0.00005 -0.00227 -2.34798 D140 1.87291 -0.00001 -0.00233 -0.00010 -0.00242 1.87048 D141 -0.20344 -0.00003 -0.00225 -0.00014 -0.00239 -0.20583 D142 -0.53031 -0.00001 0.00627 -0.00073 0.00554 -0.52477 D143 -2.66931 0.00004 0.00407 0.00048 0.00456 -2.66475 D144 1.50957 -0.00004 0.00609 -0.00083 0.00525 1.51482 D145 3.04628 -0.00025 0.06035 0.00189 0.06227 3.10855 D146 0.97208 -0.00010 0.07898 -0.00062 0.07788 1.04996 D147 -1.15840 0.00041 0.05905 0.00641 0.06589 -1.09251 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.232849 0.001800 NO RMS Displacement 0.027005 0.001200 NO Predicted change in Energy=-3.924522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088656 -0.078268 0.652563 2 6 0 0.803752 1.194512 -1.422912 3 6 0 3.333784 -0.952252 -0.233099 4 6 0 -0.731733 0.493940 0.449519 5 6 0 0.353229 0.876438 1.460409 6 6 0 1.716769 0.738562 0.759343 7 6 0 1.958542 -0.740613 0.394810 8 6 0 0.847418 -1.098642 -0.598716 9 6 0 -0.515669 -0.974258 0.085451 10 6 0 -1.647840 -1.527150 -0.759718 11 6 0 -0.568378 1.424389 -0.751515 12 7 0 -2.922960 -1.104494 -0.174368 13 7 0 -2.048298 0.637047 1.054614 14 7 0 -4.310687 0.219901 1.097926 15 8 0 1.803273 1.521344 -0.409883 16 8 0 0.938640 -0.244900 -1.713617 17 8 0 0.948276 1.872818 -2.495600 18 8 0 0.081448 2.188010 1.911781 19 8 0 1.848145 -1.572855 1.533130 20 8 0 -1.606087 -2.925327 -0.740601 21 8 0 -1.594166 1.243603 -1.698136 22 8 0 4.348882 -0.831336 0.753237 23 1 0 3.491137 -0.263076 -1.058927 24 1 0 3.385675 -1.974456 -0.610987 25 1 0 0.318762 0.176649 2.297648 26 1 0 2.492406 1.094200 1.442451 27 1 0 0.983927 -2.121310 -0.954598 28 1 0 -0.500727 -1.562529 1.004777 29 1 0 -1.590996 -1.147918 -1.778193 30 1 0 -0.569849 2.455702 -0.391327 31 1 0 -3.741919 -1.587576 -0.500997 32 1 0 -2.197796 1.445909 1.635368 33 1 0 -4.460804 1.006041 1.701730 34 1 0 -5.102927 -0.345970 0.859536 35 1 0 0.658200 2.389880 2.648283 36 1 0 2.710138 -1.556472 1.960266 37 1 0 -1.720850 -3.259263 -1.629408 38 1 0 -1.177769 1.506642 -2.530215 39 1 0 4.632472 0.081331 0.797072 40 1 0 2.665402 2.274308 -2.893757 41 6 0 3.672256 2.542699 -3.254210 42 17 0 3.498570 3.415839 -4.784349 43 17 0 4.599194 1.048612 -3.500518 44 17 0 4.467471 3.569569 -2.049550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591122 0.000000 3 C 6.541864 3.524956 0.000000 4 C 2.433872 2.520816 4.368737 0.000000 5 C 3.662055 2.935589 3.885330 1.531453 0.000000 6 C 4.875523 2.409093 2.541364 2.480119 1.539397 7 C 5.096993 2.895231 1.526550 2.960522 2.515429 8 C 4.254355 2.437163 2.517365 2.475647 2.895715 9 C 2.782925 2.952896 3.862674 1.528015 2.463852 10 C 2.483897 3.722577 5.042263 2.527115 3.835424 11 C 3.252878 1.544784 4.598266 1.528038 2.458092 12 N 1.328311 4.553315 6.258872 2.783111 4.162933 13 N 1.325015 3.818781 5.757681 1.456010 2.447307 14 N 1.334396 5.784633 7.847517 3.647526 4.723828 15 O 5.255332 1.460168 2.914171 2.867121 2.452860 16 O 4.673937 1.474656 2.903273 2.831111 3.416804 17 O 5.478548 1.277359 4.334810 3.660254 4.122725 18 O 4.095266 3.553722 5.003943 2.381039 1.413443 19 O 5.232704 4.181778 2.389946 3.478739 2.870383 20 O 3.499237 4.821405 5.343493 3.724548 4.810071 21 O 3.083282 2.414160 5.590421 2.432736 3.728748 22 O 7.476243 4.626838 1.420529 5.259396 4.402480 23 H 6.801252 3.078813 1.087067 4.547649 4.182345 24 H 6.863603 4.167482 1.091051 4.916370 4.649087 25 H 3.792332 3.887651 4.095053 2.149371 1.091724 26 H 5.757330 3.327450 2.775492 3.426558 2.150307 27 H 4.831451 3.353574 2.721964 3.428492 3.900837 28 H 3.004074 3.898284 4.075323 2.142601 2.624006 29 H 3.048887 3.368682 5.165178 2.897711 4.285624 30 H 3.722244 2.131091 5.184356 2.140500 2.602897 31 H 2.008846 5.408610 7.109218 3.781191 5.166112 32 H 2.020558 4.292501 6.311951 2.112303 2.619663 33 H 2.039428 6.124905 8.266443 3.966895 4.821820 34 H 2.042496 6.517017 8.528747 4.470000 5.623608 35 H 4.910558 4.245553 5.160519 3.218861 1.947962 36 H 6.125454 4.759004 2.358998 4.281708 3.424022 37 H 4.146928 5.123706 5.728988 4.403046 5.563523 38 H 4.036521 2.291281 5.628234 3.178573 4.320439 39 H 7.724129 4.563617 1.953493 5.391264 4.402741 40 H 7.156828 2.606738 4.235153 5.087998 5.124348 41 C 8.236643 3.660543 4.632100 6.108203 6.001666 42 Cl 9.228236 4.847225 6.310408 7.336643 7.439000 43 Cl 8.810277 4.329332 4.034940 6.658020 6.532125 44 Cl 8.814941 4.410942 5.003159 6.537320 6.041502 6 7 8 9 10 6 C 0.000000 7 C 1.542497 0.000000 8 C 2.444467 1.532930 0.000000 9 C 2.893382 2.504398 1.530217 0.000000 10 C 4.331465 3.867501 2.536899 1.517172 0.000000 11 C 2.823995 3.519463 2.897156 2.541022 3.142752 12 N 5.078953 4.928026 3.794187 2.424772 1.465334 13 N 3.777991 4.288129 3.759161 2.425805 2.852352 14 N 6.059198 6.381237 5.587772 4.105275 3.686974 15 O 1.409723 2.405845 2.795290 3.442510 4.617995 16 O 2.772763 2.394034 1.407197 2.425619 3.040390 17 O 3.531540 4.025560 3.526743 4.112274 4.616589 18 O 2.470482 3.794932 4.206113 3.700265 4.891805 19 O 2.441035 1.414421 2.402311 2.835791 4.181047 20 O 5.168683 4.332287 3.062122 2.382865 1.398930 21 O 4.154101 4.575944 3.557551 3.043557 2.925847 22 O 3.064741 2.418766 3.762909 4.912252 6.223654 23 H 2.730891 2.165696 2.810554 4.227277 5.300613 24 H 3.467495 2.137921 2.685135 4.087286 5.055539 25 H 2.153265 2.674142 3.208546 2.629577 4.014715 26 H 1.093036 2.179244 3.417734 3.894673 5.372398 27 H 3.413725 2.162660 1.091391 2.155509 2.705033 28 H 3.205082 2.663759 2.145665 1.091534 2.104890 29 H 4.575938 4.181753 2.709143 2.158624 1.088274 30 H 3.082407 4.150567 3.832104 3.463362 4.142571 31 H 6.066024 5.832244 4.616342 3.335981 2.110865 32 H 4.073276 4.857469 4.554031 3.330015 3.857197 33 H 6.254762 6.779885 6.156213 4.700854 4.515367 34 H 6.906120 7.087740 6.172489 4.694346 3.994345 35 H 2.723144 4.070505 4.769548 4.389020 5.681145 36 H 2.774199 1.918639 3.198082 3.776207 5.137232 37 H 5.788433 4.896833 3.510926 3.100718 1.939563 38 H 4.448538 4.841733 3.823556 3.665372 3.543942 39 H 2.989097 2.826183 4.203236 5.303209 6.667318 40 H 4.074747 4.517087 4.466439 5.435814 6.132639 41 C 4.815335 5.199260 5.318903 6.407889 7.147698 42 Cl 6.408990 6.816998 6.702885 7.687784 8.192456 43 Cl 5.152759 5.034675 5.206437 6.566049 7.291912 44 Cl 4.844671 5.554034 6.082918 7.073632 8.064567 11 12 13 14 15 11 C 0.000000 12 N 3.503199 0.000000 13 N 2.464177 2.303996 0.000000 14 N 4.344663 2.301856 2.300933 0.000000 15 O 2.398091 5.411818 4.214419 6.430221 0.000000 16 O 2.446073 4.245015 4.166861 5.972960 2.359434 17 O 2.354392 5.407308 4.807349 6.580445 2.281396 18 O 2.845792 4.921288 2.770567 4.881257 2.966352 19 O 4.476902 5.089043 4.504987 6.429198 3.653954 20 O 4.471799 2.317370 4.013584 4.537345 5.613019 21 O 1.407486 3.098568 2.855132 4.030560 3.644081 22 O 5.615338 7.335854 6.570456 8.729951 3.656238 23 H 4.407006 6.529248 5.996884 8.108868 2.540531 24 H 5.215978 6.383287 6.254777 8.183494 3.842532 25 H 3.411930 4.273284 2.712946 4.782573 3.367892 26 H 3.780332 6.064203 4.580109 6.867690 2.022004 27 H 3.875935 4.111744 4.565069 6.142236 3.773190 28 H 3.465663 2.732653 2.689906 4.207318 4.101214 29 H 2.952385 2.085250 3.379352 4.188043 4.529712 30 H 1.092403 4.273079 2.753918 4.605492 2.550505 31 H 4.382471 1.005359 3.199566 2.479319 6.357895 32 H 2.890099 3.210229 1.006917 2.501250 4.494139 33 H 4.620000 3.215442 2.524896 1.002562 6.630468 34 H 5.127552 2.529144 3.214831 1.002339 7.265940 35 H 3.741028 5.744799 3.596851 5.639349 3.379042 36 H 5.194993 6.040923 5.317372 7.293224 3.989105 37 H 4.902599 2.864478 4.742618 5.123493 6.063075 38 H 1.881993 3.926034 3.790120 4.963293 3.658228 39 H 5.590238 7.709373 6.708787 8.949291 3.396284 40 H 3.971007 7.073978 6.363114 8.295778 2.734932 41 C 5.049464 8.141519 7.410952 9.384235 3.553373 42 Cl 6.063802 9.106118 8.519561 10.285897 5.059555 43 Cl 5.865325 8.501879 8.068938 10.060737 4.194362 44 Cl 5.625519 8.943246 7.790427 9.908730 3.739209 16 17 18 19 20 16 O 0.000000 17 O 2.257503 0.000000 18 O 4.449420 4.502859 0.000000 19 O 3.623815 5.377090 4.172373 0.000000 20 O 3.821922 5.712004 6.002425 4.350948 0.000000 21 O 2.937854 2.737859 4.090365 5.497546 4.277498 22 O 4.249591 5.425081 5.354406 2.722457 6.486756 23 H 2.635183 3.618317 5.143822 3.336720 5.759393 24 H 3.192982 4.928914 5.882889 2.668805 5.083172 25 H 4.080711 5.123329 2.061743 2.446275 4.749553 26 H 3.764060 4.301027 2.688755 2.745264 6.141657 27 H 2.024617 4.281240 5.253649 2.690068 2.720370 28 H 3.346281 5.114085 3.902323 2.407585 2.474951 29 H 2.686759 4.010913 5.247989 4.793029 2.058156 30 H 3.364111 2.659403 2.408351 5.077352 5.491016 31 H 5.018053 6.160413 5.890219 5.948673 2.531554 32 H 4.889966 5.210078 2.412897 5.049062 5.010294 33 H 6.510257 6.901234 4.698216 6.817769 5.437834 34 H 6.567486 7.266156 5.865664 7.090583 4.630487 35 H 5.103615 5.177936 0.956990 4.285184 6.697981 36 H 4.284373 5.892277 4.575314 0.962157 5.272405 37 H 4.020741 5.849169 6.742482 5.057998 0.956379 38 H 2.865994 2.157626 4.667035 5.928763 4.798804 39 H 4.478211 5.255893 5.137361 3.321233 7.093944 40 H 3.274270 1.807828 5.456872 5.921647 7.065260 41 C 4.197236 2.905907 6.301362 6.571438 8.004901 42 Cl 5.420668 3.758096 7.617246 8.217147 9.089544 43 Cl 4.273856 3.875355 7.141515 6.306978 7.868599 44 Cl 5.207271 3.932258 6.069435 6.792716 8.988054 21 22 23 24 25 21 O 0.000000 22 O 6.755325 0.000000 23 H 5.342188 2.083886 0.000000 24 H 6.027985 2.023759 1.772172 0.000000 25 H 4.556750 4.432054 4.639387 4.742717 0.000000 26 H 5.156130 2.762102 3.016050 3.798841 2.509579 27 H 4.303725 3.987939 3.122502 2.430643 4.037345 28 H 4.046693 4.910868 4.677866 4.229007 2.316855 29 H 2.392862 6.464559 5.208490 5.178107 4.691922 30 H 2.055763 6.025659 4.932449 5.943124 3.635148 31 H 3.749874 8.222291 7.374462 7.138933 5.237751 32 H 3.393751 6.987345 6.522562 6.922438 2.895289 33 H 4.453441 9.049097 8.512652 8.706277 4.887460 34 H 4.623833 9.464860 8.805981 8.767597 5.633472 35 H 5.027769 5.252481 5.367225 6.091747 2.266397 36 H 6.304868 2.160607 3.376146 2.691172 2.972576 37 H 4.505171 6.957979 6.038823 5.363255 5.602434 38 H 0.966918 6.840400 5.205313 6.051983 5.226542 39 H 6.807933 0.956716 2.205899 2.786287 4.568249 40 H 4.542662 5.077371 3.238327 4.876661 6.071044 41 C 5.643068 5.282193 3.567134 5.241512 6.904147 42 Cl 6.338713 7.030390 5.235766 6.817989 8.411790 43 Cl 6.453241 4.657391 2.984909 4.354418 7.259555 44 Cl 6.502080 5.218969 4.077221 5.828890 6.900856 26 27 28 29 30 26 H 0.000000 27 H 4.284957 0.000000 28 H 4.025992 2.521028 0.000000 29 H 5.663375 2.873331 3.017534 0.000000 30 H 3.820188 4.866265 4.254418 3.994023 0.000000 31 H 7.059442 4.777473 3.573976 2.539881 5.140248 32 H 4.707324 5.436573 3.511180 4.329959 2.788796 33 H 6.958601 6.817734 4.771321 4.998520 4.649940 34 H 7.752610 6.594900 4.762494 4.464795 5.473831 35 H 2.548946 5.782532 4.434610 6.096604 3.278973 36 H 2.709539 3.434426 3.350023 5.713384 5.690857 37 H 6.792678 3.011000 3.362519 2.120560 5.959738 38 H 5.424239 4.507498 4.730155 2.789800 2.417669 39 H 2.454038 4.607803 5.393992 6.846502 5.840725 40 H 4.497253 5.090103 6.320147 5.574319 4.094131 41 C 5.054584 5.853914 7.239176 6.595537 5.118508 42 Cl 6.721266 7.186824 8.619310 7.467833 6.064036 43 Cl 5.373414 5.440613 7.288686 6.790405 6.194028 44 Cl 4.714065 6.761664 7.768548 7.683315 5.418948 31 32 33 34 35 31 H 0.000000 32 H 4.018756 0.000000 33 H 3.477880 2.306317 0.000000 34 H 2.290192 3.500362 1.717424 0.000000 35 H 6.715591 3.173923 5.386574 6.623826 0.000000 36 H 6.905637 5.762609 7.619431 7.982538 4.500834 37 H 2.855270 5.746728 6.066023 5.110828 7.474712 38 H 4.501863 4.289082 5.379431 5.507218 5.564865 39 H 8.637167 7.015509 9.184833 9.744972 4.954918 40 H 7.854502 6.697007 8.573786 9.016651 5.895457 41 C 8.922407 7.718059 9.647245 10.112920 6.629276 42 Cl 9.788051 8.805792 10.546468 10.954013 8.022736 43 Cl 9.247745 8.528437 10.447429 10.727818 7.425509 44 Cl 9.817751 7.906600 10.017877 10.741822 6.162129 36 37 38 39 40 36 H 0.000000 37 H 5.951379 0.000000 38 H 6.683032 4.880598 0.000000 39 H 2.780429 7.577075 6.845528 0.000000 40 H 6.183722 7.173436 3.935916 4.722365 0.000000 41 C 6.702211 8.086306 5.012019 4.836655 1.102595 42 Cl 8.416373 9.041735 5.531212 6.599768 2.360424 43 Cl 6.338388 7.874122 5.875763 4.405226 2.368553 44 Cl 6.741153 9.225225 6.029547 4.505362 2.374413 41 42 43 44 41 C 0.000000 42 Cl 1.770273 0.000000 43 Cl 1.775437 2.909185 0.000000 44 Cl 1.771449 2.905430 2.911680 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.320890 -1.204325 0.276307 2 6 0 -0.238105 -0.740820 -0.004995 3 6 0 -0.872483 2.672216 -0.616605 4 6 0 2.131224 -0.222182 0.681884 5 6 0 1.596636 0.778821 1.710259 6 6 0 0.234781 1.288187 1.204648 7 6 0 0.436136 2.072925 -0.107960 8 6 0 0.990356 1.051904 -1.108076 9 6 0 2.349064 0.541058 -0.623812 10 6 0 3.064175 -0.298818 -1.665462 11 6 0 1.081502 -1.324336 0.546823 12 7 0 4.192511 -0.981682 -1.026904 13 7 0 3.408606 -0.759791 1.128242 14 7 0 5.388758 -1.862443 0.731445 15 8 0 -0.682429 0.241555 0.979690 16 8 0 0.067809 -0.001963 -1.243994 17 8 0 -1.116222 -1.639043 -0.236840 18 8 0 1.523985 0.119943 2.958627 19 8 0 1.376733 3.116059 0.058575 20 8 0 3.574024 0.533403 -2.667695 21 8 0 1.522142 -2.368650 -0.287599 22 8 0 -1.263086 3.766362 0.200816 23 1 0 -1.648976 1.913397 -0.671075 24 1 0 -0.700850 3.074700 -1.616076 25 1 0 2.284750 1.624169 1.771477 26 1 0 -0.197385 1.934887 1.972592 27 1 0 1.105164 1.517974 -2.088245 28 1 0 2.993827 1.398529 -0.422632 29 1 0 2.395551 -1.049301 -2.082665 30 1 0 0.857949 -1.711485 1.543560 31 1 0 4.875325 -1.382847 -1.646242 32 1 0 3.491461 -0.986338 2.105838 33 1 0 5.491616 -2.063550 1.708229 34 1 0 6.123393 -2.151062 0.113631 35 1 0 1.333920 0.764097 3.640368 36 1 0 0.885170 3.865124 0.409307 37 1 0 3.375317 0.158039 -3.524596 38 1 0 0.699341 -2.732016 -0.642415 39 1 0 -1.816810 3.442042 0.910401 40 1 0 -2.823183 -1.054481 -0.123630 41 6 0 -3.896338 -0.801415 -0.120068 42 17 0 -4.810571 -2.257983 -0.540129 43 17 0 -4.179008 0.471059 -1.325508 44 17 0 -4.355444 -0.233963 1.494012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2878840 0.1055629 0.0969755 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3367.8053753383 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3367.7608794798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68662 LenP2D= 140723. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 0.007589 -0.000107 -0.001654 Ang= 0.89 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26784432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2376 229. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2961. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2981 2504. Error on total polarization charges = 0.01144 SCF Done: E(RwB97XD) = -2614.94006328 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68662 LenP2D= 140723. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023037 0.000068780 -0.000054775 2 6 -0.000392154 0.000283702 0.000335695 3 6 -0.000016531 -0.000071818 -0.000011223 4 6 -0.000087651 0.000056389 -0.000138719 5 6 -0.000085987 -0.000040700 0.000110175 6 6 -0.000071508 0.000101608 0.000005753 7 6 0.000116516 -0.000083959 0.000008488 8 6 -0.000092021 0.000067764 -0.000013289 9 6 -0.000144488 0.000088953 -0.000029063 10 6 -0.000032841 0.000031531 0.000016840 11 6 -0.000173942 -0.000022840 0.000252044 12 7 0.000035788 -0.000049249 0.000067800 13 7 0.000003846 -0.000031490 0.000074954 14 7 0.000036193 -0.000032846 0.000061754 15 8 -0.000034735 -0.000135534 -0.000352686 16 8 0.000259251 -0.000028112 -0.000082124 17 8 -0.000516649 -0.000529912 0.000323916 18 8 -0.000014237 -0.000011797 -0.000009817 19 8 -0.000181473 0.000103368 0.000082274 20 8 0.000066810 0.000028822 -0.000016870 21 8 0.000066872 -0.000058597 -0.000070220 22 8 -0.000010444 -0.000004933 -0.000018574 23 1 0.000127817 0.000147320 -0.000235444 24 1 0.000073868 0.000065710 -0.000007867 25 1 0.000065557 0.000019167 -0.000006495 26 1 -0.000013516 0.000030831 -0.000005696 27 1 -0.000058868 0.000012784 -0.000050331 28 1 0.000087354 -0.000025289 -0.000046117 29 1 0.000017119 -0.000083699 0.000005624 30 1 0.000079438 0.000005004 -0.000102835 31 1 -0.000003290 0.000023000 -0.000034321 32 1 0.000015200 -0.000014654 -0.000015722 33 1 -0.000021581 0.000042544 -0.000020882 34 1 -0.000007345 0.000018077 -0.000009130 35 1 0.000006041 -0.000001680 -0.000006283 36 1 0.000137461 -0.000055565 -0.000039334 37 1 -0.000034522 -0.000010353 0.000023369 38 1 -0.000038695 0.000059705 0.000047323 39 1 0.000049456 0.000043294 -0.000007783 40 1 0.000692665 -0.000067996 -0.000240358 41 6 0.000558777 -0.000184921 0.000328866 42 17 -0.000241420 0.000295334 -0.000986271 43 17 -0.000352887 0.000102534 0.000307195 44 17 0.000153793 -0.000150277 0.000560162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986271 RMS 0.000183549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008304 RMS 0.000216671 Search for a local minimum. Step number 10 out of a maximum of 264 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 6 7 8 9 10 DE= -3.69D-05 DEPred=-3.92D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.4378D-01 3.8952D-01 Trust test= 9.40D-01 RLast= 1.30D-01 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00045 0.00410 0.00893 0.01050 0.01153 Eigenvalues --- 0.01253 0.01363 0.01457 0.01492 0.01504 Eigenvalues --- 0.01530 0.01550 0.01676 0.01690 0.01751 Eigenvalues --- 0.01932 0.02158 0.02352 0.02543 0.02555 Eigenvalues --- 0.02646 0.03005 0.03219 0.03412 0.03545 Eigenvalues --- 0.03957 0.04335 0.04572 0.04816 0.04944 Eigenvalues --- 0.05018 0.05050 0.05180 0.05347 0.05519 Eigenvalues --- 0.05640 0.05662 0.05927 0.05961 0.06002 Eigenvalues --- 0.06131 0.06451 0.06636 0.06822 0.07155 Eigenvalues --- 0.07548 0.07763 0.07996 0.08631 0.08922 Eigenvalues --- 0.09407 0.10260 0.11088 0.11241 0.11418 Eigenvalues --- 0.11895 0.12772 0.13257 0.13610 0.13813 Eigenvalues --- 0.14366 0.14836 0.15506 0.15949 0.15997 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16033 Eigenvalues --- 0.16239 0.16344 0.18031 0.19477 0.20263 Eigenvalues --- 0.20989 0.22071 0.22161 0.23157 0.24649 Eigenvalues --- 0.25022 0.25857 0.26060 0.26489 0.26841 Eigenvalues --- 0.27596 0.28356 0.28732 0.29080 0.29647 Eigenvalues --- 0.29736 0.29780 0.30747 0.33074 0.34004 Eigenvalues --- 0.34298 0.34373 0.34544 0.34575 0.34615 Eigenvalues --- 0.34635 0.34733 0.35201 0.35666 0.36911 Eigenvalues --- 0.38956 0.42256 0.42420 0.43250 0.43357 Eigenvalues --- 0.44475 0.45706 0.46446 0.46756 0.47288 Eigenvalues --- 0.47297 0.53760 0.54901 0.55327 0.56138 Eigenvalues --- 0.56159 0.56285 0.58393 0.58978 0.59996 Eigenvalues --- 0.76746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.33857061D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.68220 -1.32964 0.15670 -0.45235 -0.06493 RFO-DIIS coefs: -0.04579 0.05382 Iteration 1 RMS(Cart)= 0.06419485 RMS(Int)= 0.00518969 Iteration 2 RMS(Cart)= 0.00747938 RMS(Int)= 0.00031386 Iteration 3 RMS(Cart)= 0.00009167 RMS(Int)= 0.00031024 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51014 0.00004 -0.00010 0.00005 -0.00005 2.51010 R2 2.50392 -0.00002 0.00005 -0.00007 -0.00003 2.50389 R3 2.52164 0.00001 0.00017 -0.00005 0.00012 2.52177 R4 2.91922 0.00016 0.00093 -0.00025 0.00067 2.91989 R5 2.75932 -0.00042 0.00509 -0.00127 0.00381 2.76313 R6 2.78670 -0.00015 0.00318 -0.00047 0.00271 2.78941 R7 2.41386 -0.00049 -0.00181 -0.00011 -0.00193 2.41193 R8 2.88476 0.00030 -0.00093 0.00068 -0.00024 2.88452 R9 2.68441 0.00001 0.00033 -0.00008 0.00025 2.68466 R10 2.05426 0.00029 -0.00141 0.00062 -0.00079 2.05346 R11 2.06179 -0.00006 -0.00000 -0.00008 -0.00008 2.06171 R12 2.89403 0.00010 -0.00037 0.00014 -0.00022 2.89380 R13 2.88753 0.00006 0.00023 -0.00010 0.00012 2.88765 R14 2.88757 0.00004 -0.00118 0.00046 -0.00072 2.88685 R15 2.75146 -0.00002 0.00045 -0.00018 0.00027 2.75173 R16 2.90904 0.00002 0.00029 -0.00018 0.00011 2.90915 R17 2.67102 -0.00002 0.00028 -0.00006 0.00022 2.67124 R18 2.06306 -0.00002 0.00000 -0.00000 0.00000 2.06306 R19 2.91490 -0.00002 0.00034 -0.00008 0.00027 2.91517 R20 2.66399 -0.00028 0.00030 -0.00051 -0.00021 2.66378 R21 2.06554 -0.00000 0.00029 -0.00004 0.00025 2.06579 R22 2.89682 0.00011 -0.00109 0.00043 -0.00068 2.89614 R23 2.67287 0.00001 -0.00026 0.00007 -0.00019 2.67268 R24 2.89169 0.00002 0.00038 -0.00006 0.00032 2.89201 R25 2.65922 -0.00026 0.00021 -0.00037 -0.00017 2.65905 R26 2.06243 -0.00000 0.00001 0.00001 0.00002 2.06245 R27 2.86704 -0.00004 0.00020 -0.00011 0.00010 2.86714 R28 2.06270 -0.00002 -0.00017 0.00003 -0.00014 2.06256 R29 2.76908 0.00001 0.00021 -0.00001 0.00020 2.76928 R30 2.64360 -0.00002 -0.00015 0.00001 -0.00014 2.64345 R31 2.05654 -0.00003 -0.00004 0.00003 -0.00002 2.05652 R32 2.65976 -0.00001 0.00071 -0.00004 0.00067 2.66043 R33 2.06434 -0.00003 -0.00004 -0.00003 -0.00007 2.06427 R34 1.89985 0.00000 -0.00007 0.00002 -0.00005 1.89980 R35 1.90280 -0.00003 -0.00001 -0.00004 -0.00004 1.90275 R36 1.89457 0.00002 -0.00004 0.00004 -0.00000 1.89457 R37 1.89415 0.00000 0.00002 0.00001 0.00003 1.89417 R38 3.41630 0.00077 0.02123 0.01004 0.03129 3.44759 R39 1.80845 -0.00000 -0.00003 0.00002 -0.00001 1.80844 R40 1.81821 0.00011 0.00004 0.00010 0.00014 1.81836 R41 1.80729 -0.00001 0.00001 0.00001 0.00002 1.80731 R42 1.82721 -0.00004 0.00068 -0.00014 0.00054 1.82776 R43 1.80793 0.00006 -0.00005 0.00007 0.00002 1.80795 R44 2.08360 0.00004 0.00183 -0.00040 0.00140 2.08501 R45 3.34533 0.00102 -0.00294 0.00241 -0.00054 3.34480 R46 3.35509 -0.00032 0.00177 -0.00088 0.00089 3.35598 R47 3.34755 0.00037 -0.00106 0.00046 -0.00060 3.34695 A1 2.10370 -0.00001 0.00037 -0.00015 0.00021 2.10391 A2 2.08822 0.00003 0.00006 0.00021 0.00027 2.08849 A3 2.09111 -0.00002 -0.00044 -0.00005 -0.00049 2.09061 A4 1.84749 0.00009 -0.00110 0.00022 -0.00087 1.84663 A5 1.88828 0.00009 -0.00010 0.00020 0.00009 1.88837 A6 1.96759 0.00078 -0.00662 0.00414 -0.00246 1.96513 A7 1.86778 0.00005 -0.00228 0.00059 -0.00169 1.86609 A8 1.96742 -0.00059 0.00617 -0.00331 0.00285 1.97027 A9 1.92030 -0.00041 0.00375 -0.00181 0.00191 1.92222 A10 1.92448 0.00003 -0.00066 0.00014 -0.00052 1.92396 A11 1.93370 0.00008 -0.00102 0.00052 -0.00049 1.93320 A12 1.89146 0.00006 0.00096 0.00016 0.00112 1.89258 A13 1.94989 -0.00008 -0.00011 -0.00037 -0.00049 1.94941 A14 1.86111 -0.00003 0.00093 -0.00023 0.00070 1.86181 A15 1.90072 -0.00005 0.00002 -0.00023 -0.00021 1.90051 A16 1.87243 0.00004 0.00107 -0.00063 0.00044 1.87288 A17 1.86607 -0.00006 -0.00199 0.00101 -0.00098 1.86509 A18 1.91956 -0.00003 0.00052 -0.00025 0.00026 1.91982 A19 1.96350 -0.00001 0.00104 -0.00021 0.00083 1.96433 A20 1.89792 -0.00002 -0.00035 0.00005 -0.00030 1.89762 A21 1.94278 0.00007 -0.00024 0.00000 -0.00024 1.94254 A22 1.88025 -0.00004 0.00008 -0.00007 0.00001 1.88025 A23 1.88213 -0.00002 0.00026 -0.00006 0.00020 1.88233 A24 1.90049 0.00007 -0.00035 0.00036 0.00001 1.90050 A25 1.98107 0.00002 0.00048 -0.00014 0.00035 1.98142 A26 1.89633 -0.00002 -0.00027 -0.00015 -0.00041 1.89592 A27 1.92178 -0.00001 -0.00023 0.00008 -0.00015 1.92163 A28 1.90959 0.00006 -0.00216 0.00107 -0.00110 1.90849 A29 1.96313 0.00011 0.00109 -0.00018 0.00090 1.96403 A30 1.89103 0.00000 -0.00053 -0.00001 -0.00054 1.89050 A31 1.90377 -0.00018 0.00200 -0.00125 0.00074 1.90451 A32 1.92675 0.00002 0.00024 0.00011 0.00035 1.92710 A33 1.86935 -0.00001 -0.00060 0.00026 -0.00035 1.86900 A34 1.95127 -0.00005 -0.00012 -0.00065 -0.00076 1.95051 A35 1.93267 -0.00001 0.00192 -0.00071 0.00120 1.93386 A36 1.89629 0.00011 -0.00220 0.00114 -0.00106 1.89522 A37 1.83747 0.00001 0.00041 -0.00011 0.00030 1.83777 A38 1.94101 -0.00006 0.00168 -0.00031 0.00136 1.94237 A39 1.90457 -0.00001 -0.00159 0.00061 -0.00097 1.90359 A40 1.91443 0.00006 -0.00235 0.00124 -0.00111 1.91332 A41 1.90161 -0.00019 0.00263 -0.00114 0.00148 1.90309 A42 1.91721 0.00005 -0.00099 0.00037 -0.00062 1.91659 A43 1.94192 0.00013 0.00026 -0.00024 0.00002 1.94194 A44 1.91068 -0.00001 0.00002 -0.00015 -0.00013 1.91055 A45 1.87763 -0.00004 0.00049 -0.00011 0.00039 1.87801 A46 1.88661 -0.00003 -0.00030 0.00018 -0.00011 1.88650 A47 1.95775 0.00003 0.00008 -0.00018 -0.00010 1.95765 A48 1.89558 0.00002 -0.00100 0.00048 -0.00052 1.89507 A49 1.96714 0.00003 -0.00019 -0.00012 -0.00032 1.96682 A50 1.89712 -0.00003 0.00136 -0.00056 0.00080 1.89792 A51 1.85771 -0.00002 0.00007 0.00020 0.00027 1.85798 A52 1.89835 -0.00003 0.00024 -0.00000 0.00024 1.89859 A53 1.91170 -0.00003 -0.00022 0.00000 -0.00021 1.91149 A54 1.93411 0.00003 -0.00019 0.00002 -0.00017 1.93394 A55 1.88472 0.00003 0.00034 0.00010 0.00043 1.88515 A56 1.89524 0.00001 -0.00032 0.00001 -0.00031 1.89493 A57 1.93854 -0.00002 0.00017 -0.00013 0.00004 1.93858 A58 1.92405 -0.00013 0.00177 -0.00084 0.00092 1.92497 A59 1.91339 0.00003 -0.00086 0.00005 -0.00081 1.91257 A60 1.85979 -0.00001 0.00083 -0.00026 0.00057 1.86036 A61 1.95250 0.00008 0.00177 -0.00041 0.00135 1.95386 A62 1.89185 0.00005 -0.00208 0.00084 -0.00124 1.89061 A63 1.91988 -0.00003 -0.00149 0.00065 -0.00084 1.91904 A64 2.18961 0.00001 -0.00041 0.00007 -0.00033 2.18928 A65 2.06221 0.00000 -0.00040 0.00005 -0.00036 2.06185 A66 2.02692 -0.00002 0.00050 -0.00016 0.00034 2.02727 A67 2.13035 0.00001 -0.00021 -0.00006 -0.00028 2.13007 A68 2.08530 0.00001 -0.00070 0.00006 -0.00064 2.08466 A69 2.04081 -0.00002 0.00099 -0.00013 0.00086 2.04168 A70 2.10988 0.00001 -0.00049 0.00006 -0.00044 2.10943 A71 2.11567 -0.00000 0.00016 0.00003 0.00017 2.11584 A72 2.05734 -0.00001 0.00050 -0.00008 0.00041 2.05774 A73 1.99229 0.00006 -0.00094 0.00055 -0.00039 1.99190 A74 2.01538 -0.00004 0.00039 -0.00024 0.00016 2.01553 A75 1.99363 -0.00201 -0.06286 -0.00112 -0.06400 1.92963 A76 1.90247 -0.00001 -0.00029 0.00005 -0.00025 1.90222 A77 1.85181 -0.00008 -0.00095 -0.00001 -0.00097 1.85085 A78 1.90996 0.00003 -0.00006 0.00013 0.00007 1.91003 A79 1.80285 -0.00000 -0.00048 0.00047 -0.00000 1.80284 A80 1.90163 0.00003 0.00008 -0.00011 -0.00002 1.90161 A81 1.88918 -0.00002 -0.01326 0.00315 -0.01134 1.87785 A82 1.89364 -0.00085 0.00497 -0.00380 0.00209 1.89573 A83 1.90574 -0.00028 0.00991 -0.00208 0.00834 1.91408 A84 1.92450 0.00029 -0.00119 0.00125 -0.00098 1.92352 A85 1.92402 0.00076 -0.00158 0.00224 -0.00079 1.92324 A86 1.92601 0.00006 0.00118 -0.00082 0.00251 1.92852 A87 3.23256 -0.00105 0.02649 -0.00800 0.01972 3.25228 A88 3.06996 0.00021 -0.07375 0.00414 -0.06961 3.00034 D1 -0.04113 -0.00003 -0.00204 -0.00010 -0.00214 -0.04327 D2 -3.07741 -0.00001 0.00156 0.00032 0.00188 -3.07553 D3 3.11937 -0.00001 -0.00120 -0.00015 -0.00135 3.11802 D4 0.08309 0.00001 0.00240 0.00026 0.00266 0.08576 D5 0.18795 0.00002 0.00251 0.00041 0.00292 0.19088 D6 3.07560 0.00002 0.00303 -0.00026 0.00277 3.07837 D7 -2.97258 0.00001 0.00168 0.00046 0.00214 -2.97044 D8 -0.08493 0.00000 0.00220 -0.00020 0.00199 -0.08294 D9 -3.11094 0.00002 0.00531 0.00013 0.00544 -3.10550 D10 0.05770 -0.00002 -0.00129 -0.00012 -0.00141 0.05628 D11 0.04942 0.00004 0.00613 0.00008 0.00622 0.05564 D12 -3.06512 -0.00000 -0.00047 -0.00017 -0.00064 -3.06576 D13 -1.07379 -0.00007 -0.00059 0.00024 -0.00035 -1.07414 D14 3.05261 -0.00011 -0.00342 0.00129 -0.00212 3.05049 D15 0.97558 -0.00008 -0.00166 0.00064 -0.00101 0.97457 D16 0.92333 0.00007 -0.00379 0.00112 -0.00267 0.92066 D17 -1.23345 0.00003 -0.00663 0.00218 -0.00445 -1.23790 D18 2.97270 0.00006 -0.00486 0.00152 -0.00333 2.96936 D19 3.05096 0.00012 -0.00342 0.00165 -0.00179 3.04917 D20 0.89417 0.00008 -0.00625 0.00271 -0.00356 0.89062 D21 -1.18286 0.00010 -0.00449 0.00206 -0.00245 -1.18531 D22 1.04030 0.00001 -0.00320 0.00113 -0.00206 1.03824 D23 -0.97088 -0.00016 -0.00152 0.00053 -0.00099 -0.97187 D24 -3.08434 0.00067 -0.00840 0.00440 -0.00397 -3.08831 D25 -1.02406 -0.00002 0.00300 -0.00115 0.00185 -1.02221 D26 0.95965 0.00015 0.00056 -0.00051 0.00006 0.95971 D27 3.10269 -0.00078 0.00889 -0.00526 0.00363 3.10632 D28 2.66606 0.00010 -0.00881 0.00405 -0.00480 2.66126 D29 0.57558 -0.00015 -0.00707 0.00316 -0.00395 0.57162 D30 -1.50768 0.00045 -0.01076 0.00581 -0.00500 -1.51268 D31 1.26486 -0.00003 0.00743 -0.00459 0.00284 1.26771 D32 -2.97529 -0.00005 0.00909 -0.00559 0.00350 -2.97179 D33 -0.88383 0.00000 0.00692 -0.00455 0.00236 -0.88146 D34 -0.90295 0.00000 0.00876 -0.00457 0.00419 -0.89877 D35 1.14008 -0.00002 0.01042 -0.00558 0.00484 1.14492 D36 -3.05164 0.00003 0.00825 -0.00454 0.00371 -3.04794 D37 -2.98730 -0.00002 0.00874 -0.00470 0.00404 -2.98325 D38 -0.94426 -0.00004 0.01040 -0.00570 0.00470 -0.93956 D39 1.14720 0.00001 0.00823 -0.00467 0.00356 1.15076 D40 -1.57466 -0.00002 -0.00028 -0.00019 -0.00047 -1.57513 D41 0.58379 0.00005 -0.00214 0.00032 -0.00182 0.58197 D42 2.65863 -0.00008 -0.00160 -0.00032 -0.00192 2.65672 D43 1.10278 0.00001 -0.00115 0.00081 -0.00034 1.10245 D44 -3.03586 0.00000 -0.00037 0.00057 0.00020 -3.03565 D45 -0.95083 0.00002 -0.00069 0.00083 0.00014 -0.95069 D46 -1.00733 0.00003 -0.00187 0.00085 -0.00102 -1.00835 D47 1.13722 0.00002 -0.00109 0.00060 -0.00048 1.13673 D48 -3.06094 0.00004 -0.00141 0.00086 -0.00055 -3.06149 D49 -3.11896 -0.00001 -0.00067 0.00037 -0.00029 -3.11925 D50 -0.97441 -0.00001 0.00012 0.00013 0.00025 -0.97416 D51 1.11062 0.00000 -0.00021 0.00039 0.00019 1.11080 D52 -1.10467 0.00001 0.00070 -0.00042 0.00028 -1.10439 D53 2.99914 -0.00002 0.00111 -0.00027 0.00083 2.99997 D54 0.95074 -0.00003 0.00161 -0.00072 0.00089 0.95163 D55 0.94272 -0.00004 -0.00047 0.00030 -0.00017 0.94255 D56 -1.23666 -0.00007 -0.00007 0.00045 0.00039 -1.23627 D57 2.99813 -0.00007 0.00043 0.00001 0.00044 2.99857 D58 3.10307 0.00003 -0.00033 0.00020 -0.00012 3.10295 D59 0.92370 0.00000 0.00008 0.00035 0.00043 0.92413 D60 -1.12470 -0.00000 0.00058 -0.00010 0.00049 -1.12422 D61 1.10160 0.00001 0.00274 -0.00082 0.00191 1.10351 D62 -3.04770 0.00001 0.00410 -0.00164 0.00246 -3.04524 D63 -0.92783 0.00006 0.00196 -0.00052 0.00143 -0.92639 D64 -0.94956 -0.00000 0.00210 -0.00057 0.00152 -0.94804 D65 1.18433 -0.00001 0.00346 -0.00140 0.00207 1.18640 D66 -2.97899 0.00005 0.00132 -0.00027 0.00104 -2.97794 D67 -3.08479 -0.00003 0.00198 -0.00049 0.00148 -3.08330 D68 -0.95089 -0.00003 0.00334 -0.00132 0.00203 -0.94886 D69 1.16897 0.00003 0.00120 -0.00019 0.00100 1.16998 D70 -2.67125 -0.00001 -0.00286 0.00030 -0.00256 -2.67381 D71 0.71817 -0.00002 -0.00313 0.00092 -0.00221 0.71596 D72 -0.62562 0.00001 -0.00147 -0.00057 -0.00204 -0.62766 D73 2.76381 0.00001 -0.00175 0.00005 -0.00170 2.76211 D74 1.54703 0.00003 -0.00057 -0.00080 -0.00136 1.54567 D75 -1.34673 0.00003 -0.00084 -0.00017 -0.00102 -1.34775 D76 -1.12707 0.00001 0.00021 -0.00023 -0.00002 -1.12708 D77 0.99158 -0.00010 0.00196 -0.00120 0.00076 0.99234 D78 3.05462 -0.00004 0.00152 -0.00099 0.00052 3.05514 D79 3.07349 0.00006 -0.00047 -0.00002 -0.00048 3.07300 D80 -1.09105 -0.00006 0.00128 -0.00099 0.00029 -1.09076 D81 0.97199 -0.00000 0.00084 -0.00078 0.00006 0.97204 D82 0.92924 0.00006 -0.00030 0.00008 -0.00022 0.92901 D83 3.04789 -0.00006 0.00144 -0.00089 0.00055 3.04844 D84 -1.17226 0.00001 0.00100 -0.00069 0.00032 -1.17195 D85 2.97717 0.00004 0.00143 0.00015 0.00158 2.97875 D86 -1.22446 -0.00001 0.00201 -0.00007 0.00193 -1.22252 D87 0.90571 -0.00002 0.00183 -0.00030 0.00154 0.90724 D88 -3.08460 -0.00008 0.00626 -0.00328 0.00297 -3.08163 D89 1.09896 -0.00005 0.00375 -0.00199 0.00176 1.10072 D90 -0.96149 -0.00002 0.00453 -0.00249 0.00204 -0.95945 D91 1.04445 -0.00014 0.00501 -0.00292 0.00207 1.04653 D92 -1.05518 -0.00011 0.00250 -0.00164 0.00086 -1.05431 D93 -3.11562 -0.00008 0.00328 -0.00214 0.00114 -3.11448 D94 -1.00504 -0.00004 0.00441 -0.00255 0.00185 -1.00320 D95 -3.10467 -0.00000 0.00190 -0.00126 0.00063 -3.10404 D96 1.11807 0.00003 0.00268 -0.00177 0.00091 1.11898 D97 -1.04010 0.00008 0.00152 -0.00027 0.00125 -1.03885 D98 1.08187 0.00010 0.00089 0.00009 0.00097 1.08284 D99 -3.11587 0.00002 0.00193 -0.00032 0.00160 -3.11426 D100 3.07138 0.00013 -0.00551 0.00370 -0.00182 3.06957 D101 -1.08222 0.00021 -0.00499 0.00345 -0.00155 -1.08377 D102 0.97050 0.00007 -0.00343 0.00287 -0.00057 0.96994 D103 -1.09996 0.00007 -0.00435 0.00246 -0.00189 -1.10185 D104 1.02962 0.00015 -0.00384 0.00221 -0.00162 1.02800 D105 3.08235 0.00002 -0.00227 0.00163 -0.00064 3.08171 D106 0.98489 0.00001 -0.00297 0.00234 -0.00063 0.98426 D107 3.11447 0.00009 -0.00245 0.00210 -0.00036 3.11411 D108 -1.11599 -0.00005 -0.00089 0.00151 0.00062 -1.11537 D109 0.67479 -0.00008 0.00729 -0.00359 0.00371 0.67850 D110 -1.48006 -0.00006 0.00785 -0.00335 0.00450 -1.47556 D111 2.78367 -0.00004 0.00734 -0.00340 0.00394 2.78761 D112 1.13107 -0.00007 0.00104 -0.00068 0.00036 1.13143 D113 -2.97834 -0.00004 0.00079 -0.00086 -0.00007 -2.97841 D114 -0.92335 -0.00007 0.00165 -0.00105 0.00060 -0.92276 D115 -0.97425 0.00004 -0.00086 0.00008 -0.00077 -0.97502 D116 1.19953 0.00008 -0.00110 -0.00010 -0.00120 1.19833 D117 -3.02867 0.00005 -0.00025 -0.00029 -0.00053 -3.02921 D118 -3.04727 0.00002 -0.00163 0.00045 -0.00118 -3.04845 D119 -0.87349 0.00005 -0.00188 0.00027 -0.00161 -0.87510 D120 1.18149 0.00002 -0.00103 0.00009 -0.00094 1.18055 D121 -1.04420 -0.00008 0.00100 -0.00054 0.00045 -1.04374 D122 1.06865 -0.00005 -0.00002 0.00009 0.00006 1.06871 D123 -3.12181 -0.00001 0.00046 -0.00029 0.00016 -3.12165 D124 -0.79060 -0.00000 0.00012 -0.00002 0.00010 -0.79050 D125 -2.84683 -0.00001 -0.00031 -0.00013 -0.00044 -2.84727 D126 1.29158 0.00002 -0.00024 0.00001 -0.00023 1.29134 D127 -2.92484 -0.00000 0.00059 -0.00003 0.00056 -2.92428 D128 1.30212 -0.00001 0.00017 -0.00015 0.00002 1.30213 D129 -0.84266 0.00001 0.00023 -0.00001 0.00023 -0.84243 D130 1.28028 0.00003 -0.00101 0.00059 -0.00042 1.27987 D131 -0.77595 0.00002 -0.00143 0.00047 -0.00096 -0.77690 D132 -2.92072 0.00005 -0.00137 0.00062 -0.00075 -2.92147 D133 0.35975 0.00001 0.00065 -0.00004 0.00061 0.36036 D134 -2.88526 -0.00000 -0.00293 -0.00044 -0.00337 -2.88863 D135 2.43300 -0.00001 0.00072 0.00001 0.00074 2.43374 D136 -0.81201 -0.00003 -0.00286 -0.00038 -0.00324 -0.81526 D137 -1.74654 -0.00002 0.00093 -0.00007 0.00086 -1.74569 D138 1.29163 -0.00003 -0.00265 -0.00047 -0.00312 1.28851 D139 -2.34798 -0.00003 -0.00572 0.00012 -0.00559 -2.35357 D140 1.87048 -0.00000 -0.00608 0.00007 -0.00601 1.86447 D141 -0.20583 -0.00003 -0.00600 0.00007 -0.00592 -0.21176 D142 -0.52477 -0.00007 0.01359 -0.00284 0.01075 -0.51403 D143 -2.66475 0.00002 0.01074 -0.00152 0.00923 -2.65553 D144 1.51482 -0.00008 0.01322 -0.00275 0.01047 1.52528 D145 3.10855 -0.00030 0.16175 0.00162 0.16304 -3.01160 D146 1.04996 -0.00037 0.19830 -0.00155 0.19408 1.24404 D147 -1.09251 0.00074 0.16639 0.00708 0.17630 -0.91621 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.653514 0.001800 NO RMS Displacement 0.068673 0.001200 NO Predicted change in Energy=-6.403011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088397 -0.091332 0.654225 2 6 0 0.786070 1.206108 -1.437739 3 6 0 3.338837 -0.917157 -0.241534 4 6 0 -0.736666 0.498920 0.443654 5 6 0 0.348159 0.895047 1.449251 6 6 0 1.710612 0.765774 0.744318 7 6 0 1.962409 -0.713415 0.386076 8 6 0 0.852624 -1.084277 -0.603678 9 6 0 -0.509452 -0.968856 0.084438 10 6 0 -1.639362 -1.534088 -0.755670 11 6 0 -0.584992 1.426910 -0.760322 12 7 0 -2.916587 -1.119725 -0.168718 13 7 0 -2.052718 0.632925 1.052281 14 7 0 -4.311737 0.199949 1.100751 15 8 0 1.788170 1.544457 -0.428133 16 8 0 0.932747 -0.234796 -1.722567 17 8 0 0.916462 1.881934 -2.512587 18 8 0 0.066426 2.206033 1.896570 19 8 0 1.859969 -1.542751 1.527136 20 8 0 -1.585559 -2.931704 -0.731843 21 8 0 -1.613119 1.237766 -1.703290 22 8 0 4.352757 -0.788102 0.745172 23 1 0 3.491710 -0.227379 -1.067146 24 1 0 3.397958 -1.938949 -0.619349 25 1 0 0.322717 0.198354 2.289393 26 1 0 2.485118 1.130662 1.424035 27 1 0 0.997060 -2.107423 -0.955060 28 1 0 -0.487371 -1.553053 1.006128 29 1 0 -1.588327 -1.157877 -1.775563 30 1 0 -0.593193 2.458735 -0.401809 31 1 0 -3.732855 -1.608502 -0.493516 32 1 0 -2.207761 1.441536 1.631890 33 1 0 -4.466620 0.990326 1.697779 34 1 0 -5.100662 -0.371815 0.865393 35 1 0 0.644983 2.416090 2.629347 36 1 0 2.721659 -1.514822 1.954455 37 1 0 -1.704951 -3.269947 -1.618418 38 1 0 -1.198457 1.493624 -2.538802 39 1 0 4.630659 0.126399 0.787423 40 1 0 2.674818 2.253476 -2.826464 41 6 0 3.687944 2.470699 -3.205604 42 17 0 3.520176 3.577559 -4.576581 43 17 0 4.434056 0.948222 -3.734033 44 17 0 4.654340 3.223744 -1.926578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.590333 0.000000 3 C 6.541690 3.529275 0.000000 4 C 2.433798 2.521603 4.368579 0.000000 5 C 3.662639 2.936535 3.884198 1.531336 0.000000 6 C 4.875780 2.410404 2.540724 2.480077 1.539455 7 C 5.096031 2.897351 1.526421 2.959405 2.514616 8 C 4.254398 2.438432 2.518002 2.475734 2.895985 9 C 2.783103 2.953958 3.862416 1.528080 2.464213 10 C 2.483757 3.722447 5.042560 2.527124 3.835702 11 C 3.251620 1.545141 4.600026 1.527655 2.456799 12 N 1.328287 4.552975 6.259127 2.783355 4.163616 13 N 1.325001 3.819353 5.757220 1.456152 2.447551 14 N 1.334462 5.783072 7.847352 3.647230 4.724324 15 O 5.256254 1.462186 2.915293 2.868442 2.453555 16 O 4.673255 1.476091 2.906604 2.831571 3.417414 17 O 5.473698 1.276339 4.342868 3.658541 4.122266 18 O 4.095633 3.554624 5.003447 2.381209 1.413560 19 O 5.230193 4.183295 2.388851 3.476329 2.869581 20 O 3.499631 4.821244 5.343077 3.724458 4.810453 21 O 3.082340 2.414049 5.594846 2.433810 3.728617 22 O 7.474258 4.632842 1.420660 5.258285 4.400627 23 H 6.802898 3.084267 1.086646 4.548537 4.180192 24 H 6.863562 4.169305 1.091008 4.916127 4.648862 25 H 3.793863 3.888673 4.092302 2.149276 1.091727 26 H 5.757599 3.328995 2.774260 3.426389 2.150057 27 H 4.831706 3.355143 2.722090 3.428590 3.900848 28 H 3.004297 3.899629 4.074420 2.142223 2.624436 29 H 3.048212 3.367538 5.166056 2.897451 4.285312 30 H 3.720765 2.131805 5.184901 2.139221 2.599555 31 H 2.008592 5.406872 7.109872 3.781092 5.166892 32 H 2.020157 4.294307 6.311727 2.112948 2.620063 33 H 2.039237 6.121175 8.265869 3.965711 4.822130 34 H 2.042663 6.515204 8.529234 4.469956 5.624543 35 H 4.911864 4.245604 5.158425 3.218968 1.947897 36 H 6.121574 4.759931 2.358066 4.277580 3.419971 37 H 4.145168 5.125710 5.733344 4.403870 5.565342 38 H 4.034771 2.287653 5.628175 3.177693 4.319130 39 H 7.723275 4.571431 1.953603 5.391208 4.400982 40 H 7.129373 2.567665 4.144358 5.040869 5.053752 41 C 8.208597 3.625659 4.514993 6.064830 5.941760 42 Cl 9.192133 4.790766 6.247239 7.266463 7.319031 43 Cl 8.770677 4.318248 4.108125 6.662680 6.600289 44 Cl 8.809100 4.390140 4.660149 6.488884 5.946616 6 7 8 9 10 6 C 0.000000 7 C 1.542640 0.000000 8 C 2.444570 1.532571 0.000000 9 C 2.893625 2.503264 1.530384 0.000000 10 C 4.331472 3.866502 2.536814 1.517223 0.000000 11 C 2.823268 3.519158 2.897817 2.541460 3.143124 12 N 5.079342 4.927219 3.794390 2.425108 1.465440 13 N 3.778246 4.286923 3.759255 2.425715 2.852279 14 N 6.059364 6.380431 5.587927 4.105650 3.687108 15 O 1.409611 2.406508 2.795766 3.443622 4.618733 16 O 2.773398 2.394923 1.407107 2.425705 3.039538 17 O 3.533259 4.028907 3.527948 4.111541 4.613913 18 O 2.470907 3.794670 4.206600 3.700726 4.892095 19 O 2.442211 1.414323 2.401106 2.832823 4.178109 20 O 5.168669 4.331122 3.061723 2.382665 1.398854 21 O 4.154606 4.577877 3.561028 3.046840 2.929479 22 O 3.065201 2.418324 3.762718 4.910225 6.222098 23 H 2.727648 2.164912 2.813156 4.229093 5.303998 24 H 3.467312 2.138601 2.685039 4.087083 5.055402 25 H 2.153015 2.672551 3.208708 2.629964 4.015410 26 H 1.093169 2.179726 3.417983 3.894861 5.372461 27 H 3.413547 2.161898 1.091402 2.155567 2.705400 28 H 3.205719 2.662871 2.146349 1.091461 2.105082 29 H 4.575285 4.180664 2.708684 2.158542 1.088265 30 H 3.080137 4.149024 3.831980 3.462921 4.142743 31 H 6.066362 5.831885 4.616661 3.336691 2.111155 32 H 4.074075 4.856561 4.554498 3.329992 3.857182 33 H 6.254415 6.779064 6.155894 4.701110 4.515026 34 H 6.906680 7.087553 6.173118 4.695270 3.994912 35 H 2.722580 4.069605 4.769501 4.389435 5.681591 36 H 2.772681 1.917948 3.197296 3.772946 5.134555 37 H 5.790996 4.899325 3.513978 3.102251 1.939547 38 H 4.446496 4.839112 3.820630 3.663321 3.541327 39 H 2.989537 2.825938 4.204099 5.302311 6.667197 40 H 3.986657 4.430619 4.404743 5.384825 6.102948 41 C 4.734817 5.100610 5.238980 6.346104 7.100752 42 Cl 6.284316 6.742926 6.680756 7.657211 8.206651 43 Cl 5.244622 5.083834 5.172700 6.534078 7.205478 44 Cl 4.673418 5.300574 5.895944 6.948872 7.976131 11 12 13 14 15 11 C 0.000000 12 N 3.503096 0.000000 13 N 2.463770 2.304103 0.000000 14 N 4.342539 2.302071 2.300648 0.000000 15 O 2.399180 5.412938 4.216033 6.430711 0.000000 16 O 2.447594 4.244398 4.167220 5.971995 2.360731 17 O 2.351987 5.403327 4.804616 6.574142 2.284451 18 O 2.844372 4.921834 2.770968 4.881189 2.967546 19 O 4.475398 5.086291 4.502019 6.427189 3.655008 20 O 4.472076 2.317760 4.013467 4.538468 5.613404 21 O 1.407838 3.100275 2.855215 4.027684 3.645388 22 O 5.617309 7.334066 6.568389 8.727893 3.659861 23 H 4.410251 6.532206 5.997731 8.110250 2.539643 24 H 5.216587 6.383391 6.254499 8.183705 3.842148 25 H 3.410872 4.274662 2.713299 4.784458 3.368159 26 H 3.779518 6.064612 4.580164 6.867894 2.021754 27 H 3.877154 4.112239 4.565093 6.142772 3.773558 28 H 3.465553 2.732970 2.689041 4.208056 4.102409 29 H 2.952714 2.085109 3.379250 4.187342 4.529780 30 H 1.092364 4.272922 2.752849 4.602974 2.550977 31 H 4.381090 1.005331 3.199429 2.479372 6.358234 32 H 2.890721 3.210091 1.006894 2.500072 4.496859 33 H 4.615181 3.215389 2.524148 1.002561 6.629400 34 H 5.125391 2.529613 3.214715 1.002352 7.266451 35 H 3.739141 5.745950 3.597834 5.640653 3.378580 36 H 5.192085 6.037697 5.312383 7.289575 3.988397 37 H 4.904193 2.862367 4.741939 5.121463 6.066067 38 H 1.882493 3.924139 3.790309 4.961093 3.657520 39 H 5.593734 7.708953 6.707775 8.948185 3.401207 40 H 3.946963 7.050242 6.326172 8.273568 2.653459 41 C 5.032582 8.107629 7.379851 9.364608 3.490188 42 Cl 6.003460 9.106352 8.450568 10.245935 4.933859 43 Cl 5.853456 8.427326 8.067617 10.021174 4.276118 44 Cl 5.660333 8.903636 7.782710 9.934716 3.644211 16 17 18 19 20 16 O 0.000000 17 O 2.259412 0.000000 18 O 4.450428 4.502029 0.000000 19 O 3.623679 5.379408 4.172129 0.000000 20 O 3.820563 5.709839 6.002828 4.347854 0.000000 21 O 2.941130 2.732891 4.088692 5.498114 4.281232 22 O 4.253510 5.436010 5.353802 2.719366 6.483841 23 H 2.641576 3.629105 5.141758 3.335128 5.762331 24 H 3.193509 4.933693 5.883013 2.670165 5.082682 25 H 4.081125 5.123084 2.061740 2.444509 4.750437 26 H 3.765028 4.303729 2.688826 2.747467 6.141745 27 H 2.024830 4.283382 5.253930 2.687892 2.720144 28 H 3.346687 5.113828 3.902603 2.404488 2.475325 29 H 2.685274 4.007196 5.247729 4.790270 2.058110 30 H 3.365710 2.658409 2.404475 5.074517 5.490951 31 H 5.016520 6.154343 5.890477 5.947019 2.533484 32 H 4.891345 5.208781 2.413801 5.046124 5.009949 33 H 6.507906 6.892003 4.697442 6.816988 5.439292 34 H 6.566455 7.259195 5.865784 7.089385 4.632510 35 H 5.103838 5.176728 0.956983 4.285263 6.698643 36 H 4.284759 5.895011 4.571474 0.962233 5.270282 37 H 4.022492 5.849207 6.743832 5.058297 0.956388 38 H 2.862815 2.150431 4.666902 5.924980 4.795673 39 H 4.483868 5.269463 5.136858 3.318126 7.092357 40 H 3.231857 1.824385 5.395647 5.833450 7.030244 41 C 4.136449 2.916853 6.262397 6.469010 7.944512 42 Cl 5.419800 3.730220 7.463990 8.138133 9.122556 43 Cl 4.207694 3.838908 7.236157 6.364806 7.765483 44 Cl 5.084622 4.014424 6.058147 6.515836 8.846087 21 22 23 24 25 21 O 0.000000 22 O 6.759495 0.000000 23 H 5.348888 2.083341 0.000000 24 H 6.031364 2.024354 1.771662 0.000000 25 H 4.557341 4.427068 4.635743 4.741936 0.000000 26 H 5.156276 2.762351 3.010562 3.798843 2.508788 27 H 4.308500 3.986490 3.125765 2.430103 4.037057 28 H 4.049311 4.907147 4.678564 4.229288 2.317421 29 H 2.396861 6.464310 5.212912 5.177832 4.692049 30 H 2.055448 6.026602 4.933995 5.942747 3.631912 31 H 3.749410 8.220980 7.377729 7.139574 5.239941 32 H 3.393898 6.985552 6.523345 6.922416 2.895018 33 H 4.446454 9.047191 8.512498 8.706395 4.890294 34 H 4.620805 9.463344 8.808202 8.768519 5.636126 35 H 5.025855 5.250195 5.362447 6.090917 2.266667 36 H 6.304454 2.156610 3.373508 2.694760 2.966829 37 H 4.509447 6.960024 6.047016 5.367437 5.604600 38 H 0.967207 6.841545 5.208194 6.049289 5.225243 39 H 6.813483 0.956727 2.204947 2.786435 4.562834 40 H 4.547482 4.982294 3.149151 4.792778 5.993989 41 C 5.646091 5.164338 3.448352 5.120333 6.832517 42 Cl 6.330968 6.933487 5.176340 6.790176 8.293634 43 Cl 6.385615 4.804655 3.063060 4.371557 7.331239 44 Cl 6.578375 4.829504 3.741735 5.471814 6.759464 26 27 28 29 30 26 H 0.000000 27 H 4.284811 0.000000 28 H 4.026496 2.521333 0.000000 29 H 5.662843 2.873862 3.017626 0.000000 30 H 3.817523 4.866702 4.252990 3.994668 0.000000 31 H 7.059972 4.778497 3.575635 2.538840 5.138901 32 H 4.707755 5.436754 3.509826 4.330286 2.788809 33 H 6.958540 6.818020 4.773005 4.996344 4.644128 34 H 7.753294 6.596105 4.764198 4.464196 5.471297 35 H 2.547783 5.782224 4.435219 6.096241 3.274570 36 H 2.708483 3.433758 3.346440 5.711078 5.685893 37 H 6.795481 3.015356 3.364292 2.121116 5.961035 38 H 5.422596 4.505117 4.728045 2.786574 2.421677 39 H 2.452991 4.607521 5.390976 6.847923 5.843175 40 H 4.400391 5.033335 6.259222 5.560227 4.074430 41 C 4.967499 5.767582 7.166765 6.561297 5.117572 42 Cl 6.562472 7.197260 8.576144 7.507786 5.966598 43 Cl 5.517002 5.373323 7.276396 6.673855 6.217603 44 Cl 4.507008 6.537652 7.606297 7.628388 5.517859 31 32 33 34 35 31 H 0.000000 32 H 4.018208 0.000000 33 H 3.477656 2.304425 0.000000 34 H 2.290617 3.499234 1.717645 0.000000 35 H 6.716777 3.175347 5.387867 6.625435 0.000000 36 H 6.903773 5.757020 7.616626 7.980052 4.496680 37 H 2.852752 5.745902 6.064149 5.108751 7.476411 38 H 4.497727 4.291395 5.374273 5.504145 5.564080 39 H 8.637074 7.014748 9.183441 9.744378 4.951866 40 H 7.836823 6.661512 8.547775 8.998892 5.823449 41 C 8.891769 7.695444 9.629723 10.094181 6.580976 42 Cl 9.806788 8.713034 10.480948 10.933046 7.844816 43 Cl 9.150749 8.552789 10.427290 10.668086 7.550120 44 Cl 9.785157 7.932678 10.065586 10.764907 6.122393 36 37 38 39 40 36 H 0.000000 37 H 5.953215 0.000000 38 H 6.678878 4.878038 0.000000 39 H 2.774860 7.580448 6.849210 0.000000 40 H 6.087647 7.151920 3.957573 4.627089 0.000000 41 C 6.591228 8.034768 5.027546 4.725328 1.103339 42 Cl 8.320120 9.107196 5.546244 6.474274 2.351751 43 Cl 6.431001 7.743138 5.783705 4.599741 2.371136 44 Cl 6.422747 9.094151 6.133789 4.118241 2.381118 41 42 43 44 41 C 0.000000 42 Cl 1.769989 0.000000 43 Cl 1.775910 2.908346 0.000000 44 Cl 1.771132 2.904140 2.914347 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.337780 -1.140244 0.277038 2 6 0 -0.230908 -0.782301 0.012227 3 6 0 -0.942191 2.616390 -0.619244 4 6 0 2.129109 -0.203058 0.685485 5 6 0 1.575767 0.792573 1.708969 6 6 0 0.200650 1.267196 1.205275 7 6 0 0.380680 2.046971 -0.113543 8 6 0 0.952078 1.031379 -1.108957 9 6 0 2.324231 0.555154 -0.626791 10 6 0 3.053333 -0.276481 -1.665424 11 6 0 1.104417 -1.329585 0.564357 12 7 0 4.199399 -0.929644 -1.027126 13 7 0 3.420473 -0.708206 1.129985 14 7 0 5.421026 -1.772564 0.732602 15 8 0 -0.694401 0.199343 0.991787 16 8 0 0.053540 -0.044229 -1.234041 17 8 0 -1.085040 -1.704658 -0.208587 18 8 0 1.523535 0.141362 2.962503 19 8 0 1.299982 3.110712 0.040236 20 8 0 3.539593 0.559419 -2.676174 21 8 0 1.564404 -2.372738 -0.261629 22 8 0 -1.348169 3.710236 0.191286 23 1 0 -1.703991 1.842598 -0.660554 24 1 0 -0.785913 3.012220 -1.623831 25 1 0 2.244350 1.654043 1.761257 26 1 0 -0.242583 1.909653 1.970658 27 1 0 1.052480 1.493652 -2.092514 28 1 0 2.950668 1.427970 -0.434295 29 1 0 2.399687 -1.044806 -2.073767 30 1 0 0.894498 -1.712036 1.565819 31 1 0 4.886800 -1.322909 -1.646410 32 1 0 3.514044 -0.924352 2.108945 33 1 0 5.529312 -1.968298 1.709890 34 1 0 6.158699 -2.051345 0.113869 35 1 0 1.319997 0.785878 3.639990 36 1 0 0.794554 3.850360 0.391454 37 1 0 3.349945 0.170828 -3.529232 38 1 0 0.748372 -2.751882 -0.616357 39 1 0 -1.891420 3.381823 0.907072 40 1 0 -2.783098 -1.054324 -0.060121 41 6 0 -3.854616 -0.795286 -0.106014 42 17 0 -4.766119 -2.307953 -0.223757 43 17 0 -4.135148 0.203793 -1.547194 44 17 0 -4.318276 0.085453 1.358985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2908182 0.1063877 0.0980580 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3375.2537599952 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3375.2089899320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68780 LenP2D= 141013. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.57D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999846 0.016913 -0.000308 -0.004700 Ang= 2.01 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2982 2470. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2985. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2982 2470. Error on total polarization charges = 0.01141 SCF Done: E(RwB97XD) = -2614.94011820 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68780 LenP2D= 141013. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073610 0.000104779 0.000047379 2 6 -0.001515161 -0.000210553 0.001503661 3 6 0.000135248 -0.000043264 0.000085507 4 6 -0.000260335 0.000045830 -0.000090791 5 6 -0.000093572 -0.000010251 0.000161235 6 6 -0.000106066 0.000109530 0.000232637 7 6 0.000318526 -0.000053402 -0.000136248 8 6 -0.000250935 -0.000002006 0.000004591 9 6 -0.000233232 0.000176712 -0.000155432 10 6 -0.000048481 0.000067643 0.000064899 11 6 -0.000287155 -0.000013278 0.000052154 12 7 0.000093871 0.000001317 0.000062646 13 7 0.000008666 -0.000087026 0.000082452 14 7 0.000088672 -0.000078670 0.000007442 15 8 -0.000644966 -0.000277783 -0.000911093 16 8 0.000319914 0.000513679 -0.000101591 17 8 0.000883755 -0.000512349 0.000224536 18 8 0.000011538 -0.000075066 -0.000039318 19 8 -0.000109552 0.000251960 0.000223544 20 8 0.000073799 0.000031844 -0.000022868 21 8 0.000229419 -0.000289959 -0.000037721 22 8 -0.000089331 -0.000049218 -0.000087048 23 1 0.000239349 0.000410925 -0.000652265 24 1 0.000081937 0.000064055 0.000038373 25 1 0.000051358 0.000070401 -0.000004996 26 1 -0.000008442 -0.000009937 -0.000057458 27 1 -0.000079372 0.000030963 -0.000105440 28 1 0.000118620 -0.000084838 -0.000083159 29 1 0.000030794 -0.000084857 -0.000028024 30 1 0.000171371 0.000012290 -0.000203218 31 1 -0.000009374 0.000020955 -0.000059437 32 1 0.000052130 0.000017908 -0.000037262 33 1 -0.000038122 0.000017198 -0.000014133 34 1 -0.000019986 0.000025859 0.000001307 35 1 -0.000001515 0.000001898 0.000013338 36 1 0.000146521 -0.000142371 -0.000042272 37 1 -0.000023930 -0.000017091 0.000033715 38 1 -0.000086754 0.000159288 0.000299245 39 1 0.000053356 0.000061953 -0.000038002 40 1 0.001789548 -0.000764746 -0.000619884 41 6 -0.000632202 -0.000116063 0.000167801 42 17 0.000010193 0.000841557 -0.001346309 43 17 -0.000666900 0.000467277 0.000983661 44 17 0.000370410 -0.000583093 0.000583843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789548 RMS 0.000378715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267816 RMS 0.000390708 Search for a local minimum. Step number 11 out of a maximum of 264 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 8 9 10 11 DE= -5.49D-05 DEPred=-6.40D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 7.4378D-01 9.8116D-01 Trust test= 8.58D-01 RLast= 3.27D-01 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00029 0.00410 0.00876 0.00992 0.01152 Eigenvalues --- 0.01245 0.01314 0.01428 0.01490 0.01504 Eigenvalues --- 0.01519 0.01555 0.01666 0.01691 0.01712 Eigenvalues --- 0.01891 0.02123 0.02302 0.02545 0.02555 Eigenvalues --- 0.02648 0.03006 0.03217 0.03511 0.03672 Eigenvalues --- 0.04032 0.04370 0.04582 0.04819 0.04946 Eigenvalues --- 0.05017 0.05056 0.05187 0.05351 0.05521 Eigenvalues --- 0.05640 0.05671 0.05930 0.05956 0.06002 Eigenvalues --- 0.06134 0.06447 0.06636 0.06814 0.07164 Eigenvalues --- 0.07542 0.07762 0.07994 0.08657 0.08984 Eigenvalues --- 0.09537 0.10261 0.11083 0.11221 0.11418 Eigenvalues --- 0.11904 0.12656 0.13332 0.13805 0.13831 Eigenvalues --- 0.14370 0.14868 0.15506 0.15945 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16040 Eigenvalues --- 0.16230 0.16399 0.18025 0.19259 0.20414 Eigenvalues --- 0.21871 0.22083 0.22160 0.23161 0.24708 Eigenvalues --- 0.25026 0.25855 0.25981 0.26491 0.26825 Eigenvalues --- 0.27613 0.28285 0.28741 0.29081 0.29655 Eigenvalues --- 0.29740 0.29808 0.30617 0.32990 0.34024 Eigenvalues --- 0.34372 0.34396 0.34555 0.34576 0.34616 Eigenvalues --- 0.34639 0.34732 0.35213 0.35622 0.36913 Eigenvalues --- 0.38989 0.42255 0.42675 0.43247 0.43356 Eigenvalues --- 0.44460 0.45707 0.46447 0.46756 0.47289 Eigenvalues --- 0.47297 0.53812 0.54977 0.55331 0.56138 Eigenvalues --- 0.56173 0.56286 0.58393 0.59153 0.76409 Eigenvalues --- 0.88825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.54654756D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.16058 1.44803 -1.28926 0.03223 -0.31149 RFO-DIIS coefs: -0.04009 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06729127 RMS(Int)= 0.00591153 Iteration 2 RMS(Cart)= 0.00906320 RMS(Int)= 0.00080308 Iteration 3 RMS(Cart)= 0.00015503 RMS(Int)= 0.00079883 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00079883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51010 0.00005 -0.00009 0.00004 -0.00005 2.51005 R2 2.50389 -0.00000 0.00003 -0.00007 -0.00004 2.50384 R3 2.52177 -0.00004 0.00017 -0.00005 0.00012 2.52189 R4 2.91989 0.00022 0.00092 -0.00018 0.00075 2.92064 R5 2.76313 -0.00126 0.00495 -0.00112 0.00380 2.76694 R6 2.78941 -0.00082 0.00310 -0.00049 0.00262 2.79203 R7 2.41193 -0.00015 -0.00192 0.00011 -0.00184 2.41009 R8 2.88452 0.00059 -0.00068 0.00030 -0.00035 2.88416 R9 2.68466 -0.00011 0.00033 -0.00008 0.00024 2.68490 R10 2.05346 0.00079 -0.00124 0.00039 -0.00085 2.05261 R11 2.06171 -0.00007 -0.00004 -0.00003 -0.00007 2.06164 R12 2.89380 0.00023 -0.00032 0.00008 -0.00022 2.89358 R13 2.88765 0.00010 0.00020 -0.00008 0.00012 2.88777 R14 2.88685 0.00017 -0.00108 0.00029 -0.00079 2.88606 R15 2.75173 -0.00002 0.00042 -0.00014 0.00028 2.75201 R16 2.90915 0.00002 0.00028 -0.00020 0.00009 2.90924 R17 2.67124 -0.00008 0.00028 -0.00006 0.00022 2.67146 R18 2.06306 -0.00005 -0.00000 0.00001 0.00000 2.06307 R19 2.91517 -0.00014 0.00030 -0.00006 0.00031 2.91548 R20 2.66378 -0.00055 0.00013 -0.00031 -0.00018 2.66360 R21 2.06579 -0.00005 0.00029 -0.00004 0.00025 2.06604 R22 2.89614 0.00029 -0.00102 0.00035 -0.00074 2.89540 R23 2.67268 0.00007 -0.00028 0.00013 -0.00015 2.67254 R24 2.89201 -0.00003 0.00045 -0.00014 0.00030 2.89231 R25 2.65905 -0.00054 0.00004 -0.00011 -0.00011 2.65894 R26 2.06245 -0.00001 0.00001 0.00001 0.00002 2.06247 R27 2.86714 -0.00013 0.00019 -0.00010 0.00009 2.86722 R28 2.06256 -0.00002 -0.00018 0.00005 -0.00013 2.06243 R29 2.76928 -0.00003 0.00022 -0.00001 0.00021 2.76949 R30 2.64345 -0.00001 -0.00016 0.00002 -0.00015 2.64330 R31 2.05652 -0.00000 -0.00003 0.00003 -0.00000 2.05652 R32 2.66043 -0.00026 0.00073 -0.00013 0.00060 2.66103 R33 2.06427 -0.00006 -0.00006 -0.00002 -0.00008 2.06419 R34 1.89980 0.00002 -0.00007 0.00002 -0.00005 1.89975 R35 1.90275 -0.00002 -0.00002 -0.00002 -0.00004 1.90271 R36 1.89457 0.00001 -0.00003 0.00003 -0.00001 1.89456 R37 1.89417 0.00000 0.00002 0.00001 0.00003 1.89420 R38 3.44759 0.00084 0.02467 0.00510 0.02982 3.47740 R39 1.80844 0.00001 -0.00002 0.00001 -0.00001 1.80842 R40 1.81836 0.00011 0.00008 0.00006 0.00014 1.81849 R41 1.80731 -0.00002 0.00002 0.00000 0.00002 1.80733 R42 1.82776 -0.00026 0.00069 -0.00015 0.00053 1.82829 R43 1.80795 0.00008 -0.00003 0.00004 0.00001 1.80796 R44 2.08501 -0.00088 0.00212 -0.00096 0.00111 2.08612 R45 3.34480 0.00157 -0.00231 0.00154 -0.00077 3.34402 R46 3.35598 -0.00098 0.00181 -0.00121 0.00060 3.35658 R47 3.34695 0.00038 -0.00088 -0.00003 -0.00091 3.34604 A1 2.10391 -0.00003 0.00033 -0.00012 0.00021 2.10412 A2 2.08849 -0.00003 0.00013 0.00016 0.00029 2.08878 A3 2.09061 0.00007 -0.00047 -0.00004 -0.00051 2.09010 A4 1.84663 0.00013 -0.00101 0.00011 -0.00089 1.84574 A5 1.88837 0.00017 0.00008 -0.00008 -0.00001 1.88837 A6 1.96513 0.00185 -0.00540 0.00265 -0.00266 1.96246 A7 1.86609 0.00015 -0.00222 0.00052 -0.00171 1.86438 A8 1.97027 -0.00127 0.00529 -0.00227 0.00302 1.97329 A9 1.92222 -0.00102 0.00309 -0.00092 0.00207 1.92428 A10 1.92396 0.00006 -0.00068 0.00014 -0.00054 1.92342 A11 1.93320 0.00015 -0.00086 0.00029 -0.00058 1.93263 A12 1.89258 0.00002 0.00111 -0.00004 0.00107 1.89365 A13 1.94941 -0.00012 -0.00030 -0.00008 -0.00038 1.94902 A14 1.86181 -0.00005 0.00093 -0.00019 0.00073 1.86254 A15 1.90051 -0.00007 -0.00007 -0.00013 -0.00020 1.90031 A16 1.87288 0.00015 0.00091 -0.00034 0.00058 1.87345 A17 1.86509 -0.00014 -0.00172 0.00073 -0.00098 1.86412 A18 1.91982 -0.00007 0.00048 -0.00020 0.00028 1.92010 A19 1.96433 -0.00010 0.00097 -0.00028 0.00068 1.96501 A20 1.89762 -0.00003 -0.00036 0.00004 -0.00032 1.89730 A21 1.94254 0.00019 -0.00024 0.00003 -0.00021 1.94233 A22 1.88025 -0.00015 0.00007 -0.00007 -0.00001 1.88024 A23 1.88233 -0.00003 0.00029 -0.00011 0.00020 1.88253 A24 1.90050 0.00014 -0.00026 0.00024 -0.00001 1.90049 A25 1.98142 0.00006 0.00050 -0.00017 0.00033 1.98174 A26 1.89592 0.00002 -0.00036 -0.00001 -0.00036 1.89556 A27 1.92163 -0.00004 -0.00027 0.00013 -0.00014 1.92149 A28 1.90849 0.00022 -0.00188 0.00074 -0.00115 1.90735 A29 1.96403 0.00021 0.00116 -0.00030 0.00086 1.96489 A30 1.89050 0.00003 -0.00052 0.00000 -0.00051 1.88999 A31 1.90451 -0.00050 0.00159 -0.00077 0.00082 1.90533 A32 1.92710 -0.00001 0.00030 0.00004 0.00034 1.92744 A33 1.86900 0.00003 -0.00063 0.00029 -0.00034 1.86866 A34 1.95051 -0.00003 -0.00042 -0.00037 -0.00073 1.94978 A35 1.93386 -0.00006 0.00190 -0.00069 0.00114 1.93501 A36 1.89522 0.00022 -0.00198 0.00086 -0.00111 1.89412 A37 1.83777 -0.00002 0.00038 -0.00006 0.00031 1.83807 A38 1.94237 -0.00016 0.00176 -0.00039 0.00135 1.94372 A39 1.90359 0.00005 -0.00155 0.00063 -0.00090 1.90270 A40 1.91332 0.00020 -0.00192 0.00070 -0.00120 1.91212 A41 1.90309 -0.00050 0.00230 -0.00071 0.00157 1.90465 A42 1.91659 0.00011 -0.00093 0.00031 -0.00064 1.91595 A43 1.94194 0.00025 0.00015 -0.00012 0.00004 1.94198 A44 1.91055 -0.00001 0.00003 -0.00015 -0.00013 1.91041 A45 1.87801 -0.00006 0.00040 -0.00003 0.00039 1.87840 A46 1.88650 -0.00010 -0.00024 0.00012 -0.00011 1.88638 A47 1.95765 0.00005 -0.00008 -0.00007 -0.00015 1.95749 A48 1.89507 0.00006 -0.00086 0.00036 -0.00050 1.89457 A49 1.96682 0.00005 -0.00026 -0.00008 -0.00034 1.96648 A50 1.89792 -0.00003 0.00130 -0.00047 0.00083 1.89875 A51 1.85798 -0.00004 0.00017 0.00013 0.00031 1.85828 A52 1.89859 -0.00005 0.00025 0.00001 0.00027 1.89886 A53 1.91149 -0.00005 -0.00024 0.00001 -0.00023 1.91126 A54 1.93394 0.00005 -0.00019 -0.00000 -0.00020 1.93374 A55 1.88515 0.00006 0.00041 0.00005 0.00046 1.88562 A56 1.89493 0.00002 -0.00035 -0.00002 -0.00037 1.89457 A57 1.93858 -0.00003 0.00014 -0.00006 0.00008 1.93866 A58 1.92497 -0.00024 0.00151 -0.00047 0.00102 1.92599 A59 1.91257 0.00012 -0.00093 0.00011 -0.00082 1.91176 A60 1.86036 -0.00002 0.00085 -0.00023 0.00062 1.86097 A61 1.95386 0.00004 0.00175 -0.00059 0.00115 1.95501 A62 1.89061 0.00011 -0.00189 0.00068 -0.00120 1.88941 A63 1.91904 -0.00001 -0.00134 0.00054 -0.00080 1.91824 A64 2.18928 0.00005 -0.00042 0.00007 -0.00036 2.18892 A65 2.06185 -0.00001 -0.00041 0.00004 -0.00038 2.06148 A66 2.02727 -0.00005 0.00050 -0.00013 0.00036 2.02763 A67 2.13007 0.00001 -0.00027 -0.00002 -0.00029 2.12978 A68 2.08466 0.00004 -0.00071 0.00003 -0.00068 2.08397 A69 2.04168 -0.00005 0.00102 -0.00009 0.00093 2.04261 A70 2.10943 0.00003 -0.00050 0.00002 -0.00050 2.10893 A71 2.11584 0.00001 0.00017 0.00004 0.00018 2.11602 A72 2.05774 -0.00004 0.00050 -0.00006 0.00042 2.05816 A73 1.99190 0.00025 -0.00088 0.00054 -0.00034 1.99156 A74 2.01553 0.00004 0.00029 -0.00013 0.00017 2.01571 A75 1.92963 -0.00227 -0.06808 0.00176 -0.06638 1.86325 A76 1.90222 0.00000 -0.00030 0.00005 -0.00025 1.90197 A77 1.85085 0.00001 -0.00109 0.00024 -0.00085 1.85000 A78 1.91003 0.00004 -0.00002 0.00009 0.00007 1.91010 A79 1.80284 -0.00019 -0.00039 0.00015 -0.00024 1.80260 A80 1.90161 -0.00002 0.00014 -0.00024 -0.00010 1.90151 A81 1.87785 0.00113 -0.01357 0.00408 -0.01273 1.86511 A82 1.89573 -0.00177 0.00408 -0.00304 0.00370 1.89943 A83 1.91408 -0.00019 0.01006 -0.00157 0.00958 1.92366 A84 1.92352 0.00055 -0.00092 0.00064 -0.00293 1.92058 A85 1.92324 0.00071 -0.00118 0.00197 -0.00298 1.92026 A86 1.92852 -0.00044 0.00151 -0.00201 0.00498 1.93350 A87 3.25228 -0.00146 0.02978 -0.01369 0.01933 3.27161 A88 3.00034 0.00023 -0.08044 0.00252 -0.07703 2.92331 D1 -0.04327 -0.00000 -0.00215 0.00004 -0.00211 -0.04538 D2 -3.07553 0.00002 0.00181 0.00024 0.00204 -3.07349 D3 3.11802 -0.00000 -0.00132 -0.00007 -0.00139 3.11663 D4 0.08576 0.00002 0.00264 0.00013 0.00276 0.08852 D5 0.19088 -0.00002 0.00275 0.00023 0.00297 0.19385 D6 3.07837 -0.00003 0.00308 -0.00014 0.00294 3.08131 D7 -2.97044 -0.00002 0.00192 0.00034 0.00226 -2.96818 D8 -0.08294 -0.00003 0.00226 -0.00003 0.00223 -0.08071 D9 -3.10550 0.00002 0.00572 0.00011 0.00583 -3.09967 D10 0.05628 -0.00001 -0.00140 -0.00003 -0.00142 0.05486 D11 0.05564 0.00002 0.00654 0.00000 0.00654 0.06218 D12 -3.06576 -0.00001 -0.00058 -0.00014 -0.00072 -3.06648 D13 -1.07414 -0.00016 -0.00062 0.00043 -0.00018 -1.07431 D14 3.05049 -0.00013 -0.00320 0.00142 -0.00176 3.04874 D15 0.97457 -0.00017 -0.00159 0.00086 -0.00072 0.97385 D16 0.92066 0.00016 -0.00363 0.00104 -0.00257 0.91809 D17 -1.23790 0.00019 -0.00621 0.00204 -0.00415 -1.24205 D18 2.96936 0.00015 -0.00460 0.00147 -0.00311 2.96625 D19 3.04917 0.00019 -0.00317 0.00154 -0.00169 3.04748 D20 0.89062 0.00023 -0.00575 0.00254 -0.00327 0.88734 D21 -1.18531 0.00019 -0.00415 0.00197 -0.00223 -1.18754 D22 1.03824 0.00006 -0.00297 0.00077 -0.00217 1.03607 D23 -0.97187 -0.00027 -0.00156 0.00058 -0.00097 -0.97284 D24 -3.08831 0.00167 -0.00712 0.00276 -0.00424 -3.09255 D25 -1.02221 -0.00007 0.00279 -0.00087 0.00193 -1.02028 D26 0.95971 0.00024 0.00056 -0.00053 0.00007 0.95978 D27 3.10632 -0.00183 0.00746 -0.00352 0.00393 3.11024 D28 2.66126 0.00046 -0.00840 0.00283 -0.00573 2.65553 D29 0.57162 -0.00014 -0.00701 0.00240 -0.00482 0.56680 D30 -1.51268 0.00121 -0.00975 0.00387 -0.00608 -1.51876 D31 1.26771 -0.00003 0.00641 -0.00365 0.00278 1.27048 D32 -2.97179 -0.00011 0.00784 -0.00441 0.00343 -2.96835 D33 -0.88146 0.00005 0.00584 -0.00350 0.00233 -0.87914 D34 -0.89877 -0.00002 0.00789 -0.00384 0.00406 -0.89471 D35 1.14492 -0.00011 0.00931 -0.00460 0.00471 1.14964 D36 -3.04794 0.00005 0.00732 -0.00370 0.00361 -3.04433 D37 -2.98325 -0.00004 0.00779 -0.00383 0.00398 -2.97928 D38 -0.93956 -0.00013 0.00922 -0.00459 0.00463 -0.93493 D39 1.15076 0.00003 0.00722 -0.00368 0.00353 1.15429 D40 -1.57513 -0.00007 -0.00038 -0.00054 -0.00092 -1.57605 D41 0.58197 0.00008 -0.00219 -0.00014 -0.00233 0.57964 D42 2.65672 -0.00010 -0.00187 -0.00046 -0.00233 2.65439 D43 1.10245 -0.00001 -0.00092 0.00042 -0.00049 1.10195 D44 -3.03565 -0.00005 -0.00010 0.00011 0.00001 -3.03564 D45 -0.95069 -0.00004 -0.00040 0.00034 -0.00005 -0.95074 D46 -1.00835 0.00010 -0.00162 0.00054 -0.00107 -1.00942 D47 1.13673 0.00006 -0.00080 0.00022 -0.00057 1.13617 D48 -3.06149 0.00008 -0.00110 0.00046 -0.00063 -3.06212 D49 -3.11925 -0.00000 -0.00056 0.00017 -0.00038 -3.11963 D50 -0.97416 -0.00004 0.00026 -0.00014 0.00012 -0.97404 D51 1.11080 -0.00003 -0.00004 0.00009 0.00006 1.11086 D52 -1.10439 0.00003 0.00070 -0.00032 0.00038 -1.10401 D53 2.99997 0.00000 0.00126 -0.00026 0.00100 3.00097 D54 0.95163 -0.00002 0.00165 -0.00062 0.00103 0.95266 D55 0.94255 -0.00009 -0.00028 0.00020 -0.00007 0.94248 D56 -1.23627 -0.00012 0.00028 0.00026 0.00055 -1.23572 D57 2.99857 -0.00014 0.00066 -0.00009 0.00058 2.99915 D58 3.10295 0.00005 -0.00018 0.00008 -0.00010 3.10285 D59 0.92413 0.00002 0.00038 0.00014 0.00052 0.92464 D60 -1.12422 0.00000 0.00076 -0.00022 0.00055 -1.12367 D61 1.10351 0.00003 0.00260 -0.00074 0.00183 1.10534 D62 -3.04524 0.00004 0.00367 -0.00135 0.00231 -3.04293 D63 -0.92639 0.00012 0.00183 -0.00060 0.00123 -0.92517 D64 -0.94804 -0.00001 0.00202 -0.00063 0.00137 -0.94668 D65 1.18640 -0.00000 0.00309 -0.00124 0.00184 1.18824 D66 -2.97794 0.00008 0.00125 -0.00049 0.00076 -2.97719 D67 -3.08330 -0.00003 0.00196 -0.00051 0.00144 -3.08186 D68 -0.94886 -0.00003 0.00303 -0.00112 0.00192 -0.94695 D69 1.16998 0.00006 0.00120 -0.00036 0.00083 1.17081 D70 -2.67381 -0.00008 -0.00300 0.00016 -0.00283 -2.67664 D71 0.71596 -0.00008 -0.00309 0.00051 -0.00258 0.71338 D72 -0.62766 0.00005 -0.00183 -0.00033 -0.00216 -0.62982 D73 2.76211 0.00004 -0.00193 0.00002 -0.00191 2.76020 D74 1.54567 0.00002 -0.00102 -0.00064 -0.00167 1.54400 D75 -1.34775 0.00002 -0.00111 -0.00029 -0.00141 -1.34916 D76 -1.12708 0.00004 0.00009 -0.00004 0.00007 -1.12702 D77 0.99234 -0.00029 0.00157 -0.00070 0.00087 0.99321 D78 3.05514 -0.00010 0.00115 -0.00052 0.00063 3.05577 D79 3.07300 0.00014 -0.00064 0.00025 -0.00037 3.07263 D80 -1.09076 -0.00019 0.00084 -0.00041 0.00044 -1.09032 D81 0.97204 0.00000 0.00042 -0.00023 0.00019 0.97224 D82 0.92901 0.00014 -0.00037 0.00021 -0.00015 0.92887 D83 3.04844 -0.00019 0.00111 -0.00045 0.00066 3.04910 D84 -1.17195 0.00000 0.00070 -0.00027 0.00042 -1.17153 D85 2.97875 0.00009 0.00153 0.00014 0.00168 2.98044 D86 -1.22252 -0.00008 0.00214 -0.00012 0.00200 -1.22052 D87 0.90724 -0.00004 0.00182 -0.00016 0.00166 0.90891 D88 -3.08163 -0.00026 0.00549 -0.00233 0.00310 -3.07852 D89 1.10072 -0.00015 0.00319 -0.00125 0.00193 1.10265 D90 -0.95945 -0.00011 0.00390 -0.00176 0.00212 -0.95733 D91 1.04653 -0.00034 0.00423 -0.00193 0.00225 1.04878 D92 -1.05431 -0.00024 0.00193 -0.00085 0.00108 -1.05324 D93 -3.11448 -0.00020 0.00264 -0.00136 0.00127 -3.11321 D94 -1.00320 -0.00008 0.00387 -0.00185 0.00198 -1.00122 D95 -3.10404 0.00002 0.00157 -0.00077 0.00080 -3.10323 D96 1.11898 0.00006 0.00228 -0.00128 0.00099 1.11998 D97 -1.03885 0.00011 0.00159 -0.00040 0.00117 -1.03768 D98 1.08284 0.00019 0.00108 -0.00020 0.00085 1.08370 D99 -3.11426 -0.00007 0.00195 -0.00041 0.00152 -3.11275 D100 3.06957 0.00031 -0.00437 0.00238 -0.00202 3.06755 D101 -1.08377 0.00043 -0.00392 0.00221 -0.00173 -1.08550 D102 0.96994 0.00013 -0.00262 0.00194 -0.00071 0.96923 D103 -1.10185 0.00022 -0.00361 0.00151 -0.00209 -1.10393 D104 1.02800 0.00034 -0.00316 0.00135 -0.00180 1.02620 D105 3.08171 0.00005 -0.00186 0.00108 -0.00078 3.08093 D106 0.98426 0.00005 -0.00212 0.00134 -0.00079 0.98347 D107 3.11411 0.00017 -0.00167 0.00117 -0.00050 3.11361 D108 -1.11537 -0.00013 -0.00037 0.00090 0.00052 -1.11485 D109 0.67850 -0.00013 0.00670 -0.00267 0.00406 0.68256 D110 -1.47556 -0.00014 0.00742 -0.00254 0.00486 -1.47070 D111 2.78761 -0.00005 0.00688 -0.00262 0.00425 2.79186 D112 1.13143 -0.00020 0.00073 -0.00037 0.00036 1.13179 D113 -2.97841 -0.00017 0.00027 -0.00043 -0.00015 -2.97856 D114 -0.92276 -0.00021 0.00117 -0.00061 0.00056 -0.92220 D115 -0.97502 0.00013 -0.00099 0.00014 -0.00083 -0.97586 D116 1.19833 0.00016 -0.00144 0.00008 -0.00134 1.19698 D117 -3.02921 0.00012 -0.00054 -0.00010 -0.00063 -3.02984 D118 -3.04845 0.00005 -0.00160 0.00035 -0.00125 -3.04970 D119 -0.87510 0.00008 -0.00205 0.00029 -0.00176 -0.87687 D120 1.18055 0.00004 -0.00115 0.00011 -0.00105 1.17950 D121 -1.04374 -0.00014 0.00075 -0.00023 0.00048 -1.04327 D122 1.06871 -0.00006 -0.00001 0.00009 0.00004 1.06876 D123 -3.12165 0.00004 0.00037 -0.00019 0.00015 -3.12150 D124 -0.79050 -0.00003 -0.00006 0.00012 0.00006 -0.79044 D125 -2.84727 -0.00005 -0.00057 0.00004 -0.00052 -2.84780 D126 1.29134 -0.00001 -0.00045 0.00011 -0.00034 1.29100 D127 -2.92428 0.00002 0.00051 0.00008 0.00058 -2.92370 D128 1.30213 0.00000 -0.00000 -0.00000 -0.00001 1.30213 D129 -0.84243 0.00004 0.00012 0.00006 0.00018 -0.84226 D130 1.27987 0.00005 -0.00105 0.00061 -0.00044 1.27943 D131 -0.77690 0.00003 -0.00155 0.00053 -0.00102 -0.77793 D132 -2.92147 0.00007 -0.00143 0.00059 -0.00084 -2.92231 D133 0.36036 0.00003 0.00077 -0.00017 0.00060 0.36096 D134 -2.88863 0.00001 -0.00316 -0.00036 -0.00353 -2.89216 D135 2.43374 -0.00002 0.00085 -0.00012 0.00074 2.43447 D136 -0.81526 -0.00004 -0.00308 -0.00031 -0.00339 -0.81864 D137 -1.74569 -0.00001 0.00106 -0.00017 0.00089 -1.74479 D138 1.28851 -0.00003 -0.00287 -0.00036 -0.00323 1.28528 D139 -2.35357 -0.00003 -0.00608 0.00012 -0.00595 -2.35952 D140 1.86447 0.00002 -0.00649 0.00007 -0.00642 1.85805 D141 -0.21176 -0.00003 -0.00640 0.00009 -0.00630 -0.21806 D142 -0.51403 -0.00021 0.01364 -0.00291 0.01072 -0.50331 D143 -2.65553 -0.00001 0.01119 -0.00198 0.00921 -2.64631 D144 1.52528 -0.00017 0.01334 -0.00281 0.01052 1.53581 D145 -3.01160 -0.00042 0.17405 0.00050 0.17363 -2.83797 D146 1.24404 -0.00107 0.21245 -0.00313 0.20241 1.44645 D147 -0.91621 0.00153 0.18037 0.00893 0.19635 -0.71986 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.752115 0.001800 NO RMS Displacement 0.073158 0.001200 NO Predicted change in Energy=-1.715459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086915 -0.104132 0.655080 2 6 0 0.769447 1.217491 -1.453372 3 6 0 3.344863 -0.881253 -0.249173 4 6 0 -0.740600 0.504392 0.437171 5 6 0 0.343705 0.914936 1.437351 6 6 0 1.705105 0.794083 0.728797 7 6 0 1.967174 -0.685195 0.377662 8 6 0 0.859212 -1.069456 -0.608411 9 6 0 -0.501900 -0.962946 0.083391 10 6 0 -1.629171 -1.540910 -0.751669 11 6 0 -0.600636 1.429150 -0.770178 12 7 0 -2.908637 -1.134858 -0.163512 13 7 0 -2.056180 0.629283 1.049102 14 7 0 -4.311649 0.180286 1.102400 15 8 0 1.773756 1.568047 -0.447214 16 8 0 0.928314 -0.224826 -1.731629 17 8 0 0.885430 1.890341 -2.530581 18 8 0 0.051699 2.225457 1.879785 19 8 0 1.872486 -1.510967 1.521875 20 8 0 -1.563073 -2.937823 -0.722736 21 8 0 -1.630841 1.230533 -1.709396 22 8 0 4.357263 -0.743395 0.738088 23 1 0 3.493280 -0.191386 -1.074933 24 1 0 3.411358 -1.902807 -0.626302 25 1 0 0.327230 0.221942 2.280773 26 1 0 2.478253 1.168644 1.405003 27 1 0 1.011877 -2.093112 -0.954823 28 1 0 -0.472814 -1.542660 1.007630 29 1 0 -1.583772 -1.168026 -1.773048 30 1 0 -0.616064 2.461642 -0.413963 31 1 0 -3.722054 -1.629432 -0.486594 32 1 0 -2.217017 1.437664 1.627411 33 1 0 -4.471599 0.975170 1.692058 34 1 0 -5.097118 -0.397468 0.870069 35 1 0 0.631872 2.444301 2.608696 36 1 0 2.733499 -1.470993 1.949766 37 1 0 -1.687133 -3.280750 -1.606877 38 1 0 -1.217725 1.478824 -2.548278 39 1 0 4.629599 0.172892 0.777959 40 1 0 2.680102 2.230933 -2.752723 41 6 0 3.695889 2.392022 -3.153822 42 17 0 3.583265 3.719256 -4.318804 43 17 0 4.231494 0.908647 -3.970954 44 17 0 4.808377 2.825742 -1.846362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.589529 0.000000 3 C 6.541357 3.533779 0.000000 4 C 2.433716 2.522481 4.368305 0.000000 5 C 3.663277 2.937530 3.882989 1.531217 0.000000 6 C 4.876031 2.411762 2.540075 2.480008 1.539501 7 C 5.094939 2.899560 1.526233 2.958158 2.513764 8 C 4.254430 2.439702 2.518518 2.475810 2.896325 9 C 2.783287 2.955042 3.861976 1.528142 2.464690 10 C 2.483604 3.722168 5.042685 2.527085 3.836043 11 C 3.250214 1.545536 4.601779 1.527239 2.455480 12 N 1.328259 4.552536 6.259226 2.783584 4.164390 13 N 1.324978 3.820017 5.756605 1.456299 2.447812 14 N 1.334527 5.781462 7.847024 3.646911 4.724852 15 O 5.257124 1.464200 2.916620 2.869754 2.454218 16 O 4.672580 1.477479 2.910031 2.832089 3.418078 17 O 5.468627 1.275366 4.351479 3.656827 4.121816 18 O 4.096069 3.555432 5.002902 2.381373 1.413676 19 O 5.227445 4.184887 2.387686 3.473683 2.868679 20 O 3.500039 4.820904 5.342432 3.724337 4.810980 21 O 3.080945 2.413939 5.599065 2.434658 3.728331 22 O 7.472037 4.638966 1.420789 5.256971 4.398600 23 H 6.804374 3.089889 1.086197 4.549319 4.177959 24 H 6.863288 4.171331 1.090972 4.915724 4.648530 25 H 3.795469 3.889797 4.089471 2.149164 1.091729 26 H 5.757902 3.330572 2.772974 3.426215 2.149816 27 H 4.831969 3.356698 2.722016 3.428681 3.900937 28 H 3.004526 3.901049 4.073287 2.141858 2.625099 29 H 3.047476 3.366084 5.166806 2.897065 4.284922 30 H 3.719026 2.132586 5.185658 2.137935 2.596309 31 H 2.008323 5.404925 7.110377 3.780954 5.167763 32 H 2.019724 4.296355 6.311375 2.113640 2.620432 33 H 2.039011 6.117272 8.265093 3.964432 4.822412 34 H 2.042837 6.513298 8.529583 4.469899 5.625546 35 H 4.913298 4.245514 5.156263 3.219076 1.947831 36 H 6.117331 4.760966 2.357306 4.273109 3.415603 37 H 4.143276 5.127623 5.737764 4.404696 5.567352 38 H 4.032508 2.283849 5.627883 3.176487 4.317555 39 H 7.722462 4.579389 1.953655 5.391203 4.399354 40 H 7.093950 2.523089 4.049120 4.985737 4.974668 41 C 8.169757 3.582613 4.390277 6.011723 5.873482 42 Cl 9.156916 4.731501 6.146821 7.186826 7.175812 43 Cl 8.716938 4.291779 4.223922 6.657080 6.660684 44 Cl 8.785044 4.365074 4.293565 6.433844 5.862359 6 7 8 9 10 6 C 0.000000 7 C 1.542803 0.000000 8 C 2.444675 1.532179 0.000000 9 C 2.893885 2.502012 1.530543 0.000000 10 C 4.331440 3.865402 2.536699 1.517270 0.000000 11 C 2.822530 3.518755 2.898337 2.541742 3.143165 12 N 5.079729 4.926316 3.794588 2.425468 1.465551 13 N 3.778494 4.285564 3.759331 2.425608 2.852166 14 N 6.059509 6.379492 5.588070 4.106037 3.687245 15 O 1.409516 2.407267 2.796211 3.444718 4.619331 16 O 2.774036 2.395887 1.407051 2.425826 3.038606 17 O 3.535137 4.032547 3.529281 4.110813 4.610990 18 O 2.471306 3.794379 4.207094 3.701272 4.892381 19 O 2.443409 1.414245 2.399953 2.829713 4.175106 20 O 5.168661 4.329878 3.061263 2.382450 1.398775 21 O 4.154974 4.579469 3.564054 3.049581 2.932258 22 O 3.065595 2.417814 3.762411 4.907983 6.220354 23 H 2.724364 2.163996 2.815486 4.230660 5.307091 24 H 3.467104 2.139203 2.684817 4.086636 5.055059 25 H 2.152793 2.670983 3.209064 2.630571 4.016324 26 H 1.093301 2.180218 3.418218 3.895080 5.372508 27 H 3.413362 2.161096 1.091413 2.155617 2.705797 28 H 3.206470 2.661887 2.147045 1.091390 2.105302 29 H 4.574474 4.179461 2.708185 2.158442 1.088263 30 H 3.078064 4.147574 3.831827 3.462398 4.142566 31 H 6.066685 5.831452 4.616970 3.337436 2.111460 32 H 4.074892 4.855497 4.554968 3.329948 3.857135 33 H 6.253985 6.778071 6.155501 4.701341 4.514627 34 H 6.907241 7.087275 6.173762 4.696238 3.995516 35 H 2.721961 4.068697 4.769481 4.389982 5.682101 36 H 2.771088 1.917354 3.196631 3.769519 5.131816 37 H 5.793696 4.901964 3.517191 3.103868 1.939532 38 H 4.444213 4.836082 3.817130 3.660646 3.537779 39 H 2.990144 2.825785 4.204910 5.301399 6.667014 40 H 3.890519 4.337209 4.336621 5.326307 6.066370 41 C 4.646651 4.992905 5.148561 6.273499 7.042340 42 Cl 6.128817 6.638353 6.642232 7.615177 8.219689 43 Cl 5.336987 5.155380 5.156731 6.507349 7.121202 44 Cl 4.515460 5.034422 5.683396 6.802731 7.855446 11 12 13 14 15 11 C 0.000000 12 N 3.502721 0.000000 13 N 2.463366 2.304194 0.000000 14 N 4.340257 2.302299 2.300343 0.000000 15 O 2.400278 5.413962 4.217658 6.431122 0.000000 16 O 2.449023 4.243741 4.167633 5.971017 2.361967 17 O 2.349491 5.399054 4.801819 6.567532 2.287666 18 O 2.842876 4.922435 2.771454 4.881173 2.968600 19 O 4.473715 5.083417 4.498733 6.424937 3.656144 20 O 4.472023 2.318179 4.013329 4.539647 5.613662 21 O 1.408156 3.101224 2.855123 4.024419 3.646684 22 O 5.619216 7.332082 6.566066 8.725591 3.663635 23 H 4.413520 6.534934 5.998460 8.111463 2.538976 24 H 5.217158 6.383280 6.253993 8.183674 3.841958 25 H 3.409778 4.276245 2.713592 4.786386 3.368434 26 H 3.778734 6.065059 4.580246 6.868128 2.021521 27 H 3.878225 4.112767 4.565099 6.143324 3.773886 28 H 3.465342 2.733333 2.688142 4.208821 4.103675 29 H 2.952563 2.084939 3.379056 4.186580 4.529561 30 H 1.092322 4.272403 2.751732 4.600140 2.551638 31 H 4.379338 1.005303 3.199265 2.479436 6.358408 32 H 2.891573 3.209925 1.006871 2.498823 4.499704 33 H 4.610104 3.215309 2.523347 1.002558 6.628155 34 H 5.123016 2.530115 3.214588 1.002366 7.266869 35 H 3.737164 5.747236 3.598922 5.642081 3.377914 36 H 5.188967 6.034288 5.306918 7.285524 3.987780 37 H 4.905477 2.860109 4.741179 5.119280 6.069053 38 H 1.882793 3.921431 3.790233 4.958429 3.656691 39 H 5.597345 7.708539 6.706821 8.947135 3.406369 40 H 3.916195 7.019015 6.281044 8.243283 2.564421 41 C 5.006896 8.062295 7.338808 9.334231 3.420418 42 Cl 5.944944 9.108988 8.376496 10.209967 4.784478 43 Cl 5.819396 8.345897 8.050705 9.962666 4.346497 44 Cl 5.689118 8.835759 7.767257 9.943265 3.570482 16 17 18 19 20 16 O 0.000000 17 O 2.261437 0.000000 18 O 4.451365 4.500971 0.000000 19 O 3.623660 5.381968 4.171837 0.000000 20 O 3.819061 5.707420 6.003337 4.344798 0.000000 21 O 2.944119 2.727877 4.086935 5.498203 4.284073 22 O 4.257477 5.447421 5.353077 2.716175 6.480733 23 H 2.647908 3.640519 5.139646 3.333418 5.764864 24 H 3.194194 4.939085 5.883055 2.671391 5.081882 25 H 4.081700 5.122917 2.061742 2.442686 4.751676 26 H 3.765969 4.306594 2.688947 2.749714 6.141877 27 H 2.025068 4.285662 5.254235 2.685811 2.719884 28 H 3.347145 5.113635 3.903136 2.401226 2.475744 29 H 2.683639 4.003052 5.247254 4.787468 2.058098 30 H 3.367263 2.657243 2.400619 5.071684 5.490573 31 H 5.014874 6.147812 5.890767 5.945324 2.535518 32 H 4.892865 5.207590 2.414825 5.042777 5.009563 33 H 6.505435 6.882295 4.696667 6.815956 5.440797 34 H 6.565399 7.251853 5.865967 7.088026 4.634642 35 H 5.103973 5.175262 0.956977 4.285376 6.699514 36 H 4.285358 5.898088 4.567351 0.962305 5.268243 37 H 4.024276 5.849059 6.745269 5.058865 0.956397 38 H 2.859165 2.143110 4.666545 5.920676 4.791518 39 H 4.489512 5.283453 5.136556 3.315186 7.090685 40 H 3.184674 1.840162 5.326224 5.738140 6.988664 41 C 4.065710 2.922121 6.216515 6.357693 7.872363 42 Cl 5.412765 3.717659 7.288751 8.024682 9.150585 43 Cl 4.148534 3.772869 7.309981 6.449079 7.676149 44 Cl 4.937005 4.090556 6.072108 6.226678 8.664675 21 22 23 24 25 21 O 0.000000 22 O 6.763429 0.000000 23 H 5.355466 2.082841 0.000000 24 H 6.034458 2.024976 1.771141 0.000000 25 H 4.557713 4.421869 4.632006 4.741043 0.000000 26 H 5.156352 2.762490 3.005002 3.798775 2.508011 27 H 4.312767 3.984883 3.128633 2.429332 4.036992 28 H 4.051402 4.903175 4.678986 4.229211 2.318358 29 H 2.399864 6.463901 5.217053 5.177476 4.692270 30 H 2.055128 6.027725 4.935802 5.942527 3.628727 31 H 3.748041 8.219506 7.380729 7.140016 5.242386 32 H 3.394229 6.983486 6.524106 6.922180 2.894486 33 H 4.439032 9.045017 8.512131 8.706237 4.893127 34 H 4.617261 9.461628 8.810246 8.769227 5.638909 35 H 5.023845 5.247774 5.357576 6.090000 2.266985 36 H 6.303584 2.152713 3.370974 2.698533 2.960697 37 H 4.512798 6.962166 6.055065 5.371673 5.607167 38 H 0.967490 6.842438 5.210942 6.046308 5.223636 39 H 6.818992 0.956733 2.203889 2.786500 4.557547 40 H 4.546819 4.883161 3.056774 4.705763 5.908311 41 C 5.639989 5.041351 3.322172 4.991480 6.752180 42 Cl 6.339532 6.788703 5.081724 6.728426 8.147846 43 Cl 6.291679 4.992008 3.184646 4.445627 7.402631 44 Cl 6.635284 4.429631 3.380480 5.079309 6.625232 26 27 28 29 30 26 H 0.000000 27 H 4.284634 0.000000 28 H 4.027142 2.521612 0.000000 29 H 5.662162 2.874486 3.017739 0.000000 30 H 3.815138 4.867084 4.251574 3.994754 0.000000 31 H 7.060537 4.779576 3.577401 2.537737 5.137056 32 H 4.708226 5.436918 3.508377 4.330559 2.789048 33 H 6.958468 6.818273 4.774745 4.993975 4.637895 34 H 7.754038 6.597368 4.765981 4.463566 5.468372 35 H 2.546626 5.781972 4.436170 6.095708 3.270185 36 H 2.707324 3.433315 3.342633 5.708762 5.680881 37 H 6.798453 3.019985 3.366180 2.121768 5.961988 38 H 5.420784 4.502106 4.725330 2.782227 2.425537 39 H 2.452141 4.607084 5.387994 6.849210 5.846027 40 H 4.296031 4.971196 6.190407 5.540154 4.048177 41 C 4.874646 5.670621 7.083607 6.515773 5.109267 42 Cl 6.363068 7.191107 8.515306 7.554116 5.870583 43 Cl 5.660598 5.336060 7.275006 6.554440 6.209895 44 Cl 4.329760 6.277211 7.424230 7.537581 5.622179 31 32 33 34 35 31 H 0.000000 32 H 4.017616 0.000000 33 H 3.477398 2.302438 0.000000 34 H 2.291085 3.498036 1.717869 0.000000 35 H 6.718095 3.176854 5.389247 6.627201 0.000000 36 H 6.901820 5.750809 7.613381 7.977265 4.492278 37 H 2.850051 5.744983 6.062102 5.106523 7.478305 38 H 4.492601 4.293793 5.368595 5.500478 5.563051 39 H 8.636989 7.014083 9.182104 9.743860 4.949012 40 H 7.811873 6.617902 8.513510 8.973197 5.743308 41 C 8.849411 7.663775 9.601973 10.064289 6.526680 42 Cl 9.831683 8.614314 10.418316 10.918831 7.637178 43 Cl 9.046631 8.555983 10.383543 10.590771 7.655541 44 Cl 9.719352 7.959273 10.102623 10.765078 6.118516 36 37 38 39 40 36 H 0.000000 37 H 5.955410 0.000000 38 H 6.674279 4.874436 0.000000 39 H 2.769600 7.583943 6.852774 0.000000 40 H 5.985024 7.124911 3.974987 4.527890 0.000000 41 C 6.472688 7.971844 5.034304 4.610342 1.103926 42 Cl 8.182650 9.172335 5.586037 6.296706 2.341670 43 Cl 6.554510 7.626929 5.660662 4.822033 2.374730 44 Cl 6.097347 8.918422 6.214563 3.735858 2.388481 41 42 43 44 41 C 0.000000 42 Cl 1.769581 0.000000 43 Cl 1.776226 2.905292 0.000000 44 Cl 1.770649 2.900385 2.919237 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.350743 -1.074970 0.277990 2 6 0 -0.225258 -0.822600 0.032411 3 6 0 -1.012902 2.559091 -0.624383 4 6 0 2.124440 -0.181990 0.689257 5 6 0 1.553028 0.809637 1.706502 6 6 0 0.165279 1.248487 1.204877 7 6 0 0.323628 2.020370 -0.121533 8 6 0 0.911276 1.008652 -1.110810 9 6 0 2.296282 0.568081 -0.631001 10 6 0 3.038443 -0.257157 -1.665548 11 6 0 1.125275 -1.332288 0.584644 12 7 0 4.201863 -0.879194 -1.027299 13 7 0 3.429251 -0.653659 1.131756 14 7 0 5.448950 -1.680512 0.734304 15 8 0 -0.707313 0.159674 1.005366 16 8 0 0.037063 -0.088195 -1.222492 17 8 0 -1.054728 -1.768919 -0.174994 18 8 0 1.521523 0.168783 2.966182 19 8 0 1.221470 3.104234 0.017060 20 8 0 3.500478 0.579726 -2.686686 21 8 0 1.604369 -2.374984 -0.231540 22 8 0 -1.433670 3.653859 0.177540 23 1 0 -1.759757 1.770844 -0.650801 24 1 0 -0.872107 2.946009 -1.634675 25 1 0 2.201820 1.686688 1.748012 26 1 0 -0.288514 1.887915 1.966789 27 1 0 0.996829 1.464948 -2.098562 28 1 0 2.904275 1.456033 -0.449291 29 1 0 2.399828 -1.043636 -2.062962 30 1 0 0.929452 -1.708047 1.591434 31 1 0 4.893222 -1.265960 -1.646224 32 1 0 3.533943 -0.857089 2.112289 33 1 0 5.562971 -1.869164 1.712329 34 1 0 6.189052 -1.950833 0.114697 35 1 0 1.304771 0.814452 3.638442 36 1 0 0.702933 3.834928 0.368110 37 1 0 3.319972 0.176450 -3.534909 38 1 0 0.795151 -2.770304 -0.584986 39 1 0 -1.966464 3.323025 0.900048 40 1 0 -2.738077 -1.048859 0.009525 41 6 0 -3.805512 -0.786490 -0.092448 42 17 0 -4.724708 -2.283507 0.120699 43 17 0 -4.081406 -0.129187 -1.719352 44 17 0 -4.267511 0.390328 1.147251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2937577 0.1074325 0.0993256 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3384.4604913411 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3384.4153476291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68878 LenP2D= 141318. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.53D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999810 0.018922 -0.000382 -0.004647 Ang= 2.23 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2552 1127. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2962 2942. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94006611 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68878 LenP2D= 141318. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129826 0.000168652 0.000114884 2 6 -0.002910878 -0.000649611 0.002656274 3 6 0.000295402 -0.000172326 0.000199522 4 6 -0.000414667 -0.000010028 -0.000039919 5 6 -0.000083919 0.000033939 0.000205931 6 6 -0.000122641 0.000105714 0.000481260 7 6 0.000547733 0.000003066 -0.000277391 8 6 -0.000440909 -0.000065257 0.000037149 9 6 -0.000315453 0.000279789 -0.000296063 10 6 -0.000073196 0.000105341 0.000079271 11 6 -0.000452690 -0.000043121 -0.000055839 12 7 0.000155940 0.000066997 0.000063652 13 7 0.000020408 -0.000132442 0.000097680 14 7 0.000140571 -0.000132796 -0.000057118 15 8 -0.001011251 -0.000317969 -0.001520637 16 8 0.000440141 0.000983750 -0.000138210 17 8 0.001998343 -0.000475743 0.000295562 18 8 0.000028326 -0.000138711 -0.000063175 19 8 -0.000054340 0.000415625 0.000347945 20 8 0.000076774 0.000034089 -0.000023097 21 8 0.000416587 -0.000511137 -0.000025642 22 8 -0.000208324 -0.000104049 -0.000247669 23 1 0.000365810 0.000729662 -0.000985688 24 1 0.000085756 0.000059462 0.000107912 25 1 0.000051080 0.000117050 -0.000010574 26 1 -0.000001733 -0.000049861 -0.000111192 27 1 -0.000100919 0.000049052 -0.000167930 28 1 0.000145991 -0.000140528 -0.000120383 29 1 0.000033710 -0.000098561 -0.000044407 30 1 0.000267703 0.000021517 -0.000295316 31 1 -0.000001747 0.000003932 -0.000082301 32 1 0.000106888 0.000083069 -0.000076028 33 1 -0.000057306 -0.000036512 0.000009452 34 1 -0.000047477 0.000028129 0.000024778 35 1 -0.000015401 0.000003010 0.000028815 36 1 0.000148054 -0.000229101 -0.000050805 37 1 -0.000008725 -0.000024583 0.000046100 38 1 -0.000149065 0.000268154 0.000521221 39 1 0.000074226 0.000143844 -0.000121485 40 1 0.003188271 -0.002238196 -0.001232163 41 6 -0.001771808 0.000905358 -0.000363777 42 17 0.000243258 0.001769378 -0.001874239 43 17 -0.000727901 0.000665548 0.002190051 44 17 0.000269204 -0.001473594 0.000773591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188271 RMS 0.000708246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003096832 RMS 0.000652334 Search for a local minimum. Step number 12 out of a maximum of 264 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 11 12 DE= 5.21D-05 DEPred=-1.72D-05 R=-3.04D+00 Trust test=-3.04D+00 RLast= 3.50D-01 DXMaxT set to 3.72D-01 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00066 0.00410 0.00906 0.01003 0.01151 Eigenvalues --- 0.01254 0.01417 0.01471 0.01492 0.01505 Eigenvalues --- 0.01541 0.01585 0.01679 0.01693 0.01795 Eigenvalues --- 0.02088 0.02127 0.02285 0.02543 0.02555 Eigenvalues --- 0.02656 0.03006 0.03199 0.03377 0.03568 Eigenvalues --- 0.03992 0.04362 0.04580 0.04822 0.04947 Eigenvalues --- 0.05017 0.05058 0.05189 0.05352 0.05518 Eigenvalues --- 0.05639 0.05676 0.05930 0.05952 0.06000 Eigenvalues --- 0.06138 0.06443 0.06628 0.06806 0.07179 Eigenvalues --- 0.07535 0.07761 0.07988 0.08655 0.08908 Eigenvalues --- 0.09311 0.10131 0.10846 0.11195 0.11419 Eigenvalues --- 0.11883 0.11912 0.13400 0.13806 0.14353 Eigenvalues --- 0.14498 0.15140 0.15512 0.15941 0.15997 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16046 Eigenvalues --- 0.16230 0.16437 0.18020 0.18443 0.20647 Eigenvalues --- 0.21805 0.22096 0.22161 0.23137 0.24684 Eigenvalues --- 0.25022 0.25852 0.25977 0.26484 0.26824 Eigenvalues --- 0.27556 0.28247 0.28733 0.29082 0.29656 Eigenvalues --- 0.29772 0.29810 0.30612 0.33019 0.34022 Eigenvalues --- 0.34372 0.34384 0.34554 0.34576 0.34615 Eigenvalues --- 0.34638 0.34732 0.35212 0.35610 0.36912 Eigenvalues --- 0.38988 0.42258 0.42683 0.43246 0.43356 Eigenvalues --- 0.44461 0.45707 0.46447 0.46756 0.47289 Eigenvalues --- 0.47297 0.53814 0.54974 0.55332 0.56138 Eigenvalues --- 0.56171 0.56286 0.58393 0.59152 0.76190 Eigenvalues --- 0.84521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.27499462D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35978 0.64022 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01972220 RMS(Int)= 0.00054405 Iteration 2 RMS(Cart)= 0.00059323 RMS(Int)= 0.00015599 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51005 0.00005 0.00003 -0.00006 -0.00002 2.51002 R2 2.50384 0.00004 0.00003 0.00002 0.00004 2.50389 R3 2.52189 -0.00007 -0.00008 0.00005 -0.00003 2.52186 R4 2.92064 0.00028 -0.00048 0.00019 -0.00029 2.92035 R5 2.76694 -0.00202 -0.00244 0.00270 0.00027 2.76721 R6 2.79203 -0.00140 -0.00168 0.00281 0.00113 2.79316 R7 2.41009 0.00004 0.00118 -0.00212 -0.00094 2.40915 R8 2.88416 0.00089 0.00023 -0.00000 0.00022 2.88438 R9 2.68490 -0.00035 -0.00016 -0.00006 -0.00021 2.68469 R10 2.05261 0.00127 0.00054 -0.00014 0.00040 2.05302 R11 2.06164 -0.00009 0.00004 -0.00005 -0.00001 2.06163 R12 2.89358 0.00042 0.00014 -0.00015 -0.00001 2.89357 R13 2.88777 0.00012 -0.00008 -0.00005 -0.00013 2.88764 R14 2.88606 0.00025 0.00050 -0.00008 0.00042 2.88648 R15 2.75201 -0.00004 -0.00018 0.00025 0.00007 2.75208 R16 2.90924 0.00005 -0.00006 -0.00004 -0.00010 2.90914 R17 2.67146 -0.00014 -0.00014 0.00015 0.00001 2.67147 R18 2.06307 -0.00008 -0.00000 -0.00004 -0.00004 2.06302 R19 2.91548 -0.00022 -0.00020 0.00012 -0.00008 2.91539 R20 2.66360 -0.00081 0.00012 -0.00072 -0.00060 2.66300 R21 2.06604 -0.00009 -0.00016 0.00017 0.00001 2.06605 R22 2.89540 0.00047 0.00047 -0.00011 0.00037 2.89577 R23 2.67254 0.00012 0.00009 -0.00003 0.00007 2.67260 R24 2.89231 -0.00009 -0.00019 0.00012 -0.00007 2.89224 R25 2.65894 -0.00083 0.00007 -0.00059 -0.00052 2.65842 R26 2.06247 -0.00001 -0.00001 0.00009 0.00008 2.06255 R27 2.86722 -0.00021 -0.00006 -0.00010 -0.00016 2.86707 R28 2.06243 -0.00002 0.00009 -0.00005 0.00003 2.06246 R29 2.76949 -0.00007 -0.00013 -0.00002 -0.00015 2.76934 R30 2.64330 -0.00001 0.00009 -0.00004 0.00005 2.64336 R31 2.05652 0.00001 0.00000 0.00010 0.00010 2.05662 R32 2.66103 -0.00049 -0.00038 0.00039 0.00000 2.66103 R33 2.06419 -0.00008 0.00005 -0.00004 0.00001 2.06420 R34 1.89975 0.00003 0.00003 -0.00003 -0.00000 1.89975 R35 1.90271 0.00000 0.00003 0.00001 0.00004 1.90275 R36 1.89456 -0.00002 0.00000 -0.00003 -0.00003 1.89453 R37 1.89420 0.00002 -0.00002 0.00004 0.00003 1.89423 R38 3.47740 0.00117 -0.01909 0.04337 0.02427 3.50167 R39 1.80842 0.00001 0.00001 0.00000 0.00001 1.80843 R40 1.81849 0.00010 -0.00009 0.00007 -0.00001 1.81848 R41 1.80733 -0.00003 -0.00001 0.00001 -0.00001 1.80732 R42 1.82829 -0.00045 -0.00034 0.00021 -0.00013 1.82816 R43 1.80796 0.00015 -0.00001 0.00008 0.00007 1.80803 R44 2.08612 -0.00184 -0.00071 -0.00168 -0.00238 2.08374 R45 3.34402 0.00255 0.00049 0.00062 0.00111 3.34513 R46 3.35658 -0.00179 -0.00038 -0.00097 -0.00135 3.35523 R47 3.34604 0.00038 0.00058 -0.00062 -0.00003 3.34601 A1 2.10412 -0.00008 -0.00013 -0.00000 -0.00013 2.10399 A2 2.08878 -0.00012 -0.00019 -0.00003 -0.00021 2.08857 A3 2.09010 0.00019 0.00033 0.00002 0.00035 2.09045 A4 1.84574 0.00024 0.00057 -0.00093 -0.00037 1.84537 A5 1.88837 0.00026 0.00000 -0.00079 -0.00078 1.88759 A6 1.96246 0.00303 0.00171 0.00128 0.00297 1.96543 A7 1.86438 0.00026 0.00109 -0.00071 0.00038 1.86476 A8 1.97329 -0.00213 -0.00194 0.00051 -0.00143 1.97187 A9 1.92428 -0.00162 -0.00132 0.00045 -0.00086 1.92343 A10 1.92342 0.00024 0.00035 0.00003 0.00038 1.92380 A11 1.93263 0.00018 0.00037 -0.00039 -0.00002 1.93261 A12 1.89365 -0.00006 -0.00069 0.00042 -0.00026 1.89339 A13 1.94902 -0.00027 0.00025 -0.00047 -0.00023 1.94880 A14 1.86254 -0.00007 -0.00047 0.00031 -0.00016 1.86239 A15 1.90031 -0.00003 0.00013 0.00014 0.00027 1.90058 A16 1.87345 0.00025 -0.00037 0.00003 -0.00034 1.87311 A17 1.86412 -0.00021 0.00063 0.00024 0.00087 1.86499 A18 1.92010 -0.00010 -0.00018 0.00017 -0.00001 1.92009 A19 1.96501 -0.00018 -0.00043 0.00020 -0.00023 1.96478 A20 1.89730 -0.00004 0.00020 -0.00024 -0.00004 1.89727 A21 1.94233 0.00028 0.00013 -0.00037 -0.00024 1.94209 A22 1.88024 -0.00024 0.00001 0.00003 0.00004 1.88028 A23 1.88253 -0.00004 -0.00013 0.00008 -0.00005 1.88248 A24 1.90049 0.00021 0.00001 -0.00001 0.00000 1.90049 A25 1.98174 0.00009 -0.00021 0.00012 -0.00008 1.98166 A26 1.89556 0.00006 0.00023 0.00008 0.00031 1.89587 A27 1.92149 -0.00008 0.00009 -0.00031 -0.00022 1.92127 A28 1.90735 0.00035 0.00073 0.00030 0.00103 1.90838 A29 1.96489 0.00031 -0.00055 0.00002 -0.00053 1.96435 A30 1.88999 0.00009 0.00033 -0.00028 0.00004 1.89003 A31 1.90533 -0.00078 -0.00052 -0.00029 -0.00081 1.90451 A32 1.92744 -0.00002 -0.00022 0.00016 -0.00006 1.92738 A33 1.86866 0.00005 0.00022 0.00010 0.00032 1.86898 A34 1.94978 0.00003 0.00047 -0.00074 -0.00028 1.94950 A35 1.93501 -0.00018 -0.00073 -0.00045 -0.00117 1.93383 A36 1.89412 0.00036 0.00071 -0.00026 0.00045 1.89456 A37 1.83807 -0.00003 -0.00020 0.00030 0.00010 1.83818 A38 1.94372 -0.00030 -0.00086 0.00075 -0.00011 1.94361 A39 1.90270 0.00011 0.00057 0.00044 0.00102 1.90371 A40 1.91212 0.00036 0.00077 0.00061 0.00137 1.91349 A41 1.90465 -0.00083 -0.00100 0.00010 -0.00090 1.90376 A42 1.91595 0.00016 0.00041 -0.00038 0.00003 1.91598 A43 1.94198 0.00039 -0.00003 -0.00058 -0.00061 1.94138 A44 1.91041 -0.00002 0.00008 -0.00019 -0.00010 1.91031 A45 1.87840 -0.00006 -0.00025 0.00043 0.00018 1.87858 A46 1.88638 -0.00015 0.00007 0.00003 0.00010 1.88648 A47 1.95749 0.00007 0.00010 -0.00062 -0.00052 1.95697 A48 1.89457 0.00010 0.00032 0.00013 0.00045 1.89502 A49 1.96648 0.00008 0.00022 -0.00077 -0.00056 1.96592 A50 1.89875 -0.00003 -0.00053 0.00084 0.00031 1.89906 A51 1.85828 -0.00006 -0.00020 0.00047 0.00028 1.85856 A52 1.89886 -0.00007 -0.00017 0.00004 -0.00014 1.89872 A53 1.91126 -0.00008 0.00015 0.00005 0.00019 1.91145 A54 1.93374 0.00007 0.00013 -0.00028 -0.00016 1.93359 A55 1.88562 0.00008 -0.00030 0.00020 -0.00010 1.88552 A56 1.89457 0.00003 0.00023 -0.00017 0.00007 1.89463 A57 1.93866 -0.00003 -0.00005 0.00017 0.00012 1.93878 A58 1.92599 -0.00036 -0.00065 0.00046 -0.00019 1.92580 A59 1.91176 0.00021 0.00052 -0.00062 -0.00010 1.91166 A60 1.86097 -0.00004 -0.00039 0.00049 0.00009 1.86107 A61 1.95501 0.00003 -0.00073 0.00014 -0.00059 1.95441 A62 1.88941 0.00015 0.00077 -0.00043 0.00034 1.88975 A63 1.91824 0.00001 0.00051 -0.00002 0.00049 1.91874 A64 2.18892 0.00010 0.00023 -0.00020 0.00003 2.18895 A65 2.06148 -0.00001 0.00024 -0.00019 0.00005 2.06153 A66 2.02763 -0.00009 -0.00023 0.00017 -0.00006 2.02757 A67 2.12978 0.00000 0.00018 -0.00033 -0.00015 2.12964 A68 2.08397 0.00011 0.00044 -0.00026 0.00018 2.08415 A69 2.04261 -0.00011 -0.00060 0.00033 -0.00027 2.04234 A70 2.10893 0.00005 0.00032 -0.00029 0.00004 2.10897 A71 2.11602 0.00003 -0.00012 0.00016 0.00004 2.11607 A72 2.05816 -0.00008 -0.00027 0.00016 -0.00010 2.05806 A73 1.99156 0.00037 0.00022 0.00050 0.00072 1.99229 A74 2.01571 0.00009 -0.00011 0.00032 0.00021 2.01591 A75 1.86325 -0.00310 0.04250 -0.03358 0.00893 1.87218 A76 1.90197 0.00002 0.00016 -0.00009 0.00007 1.90204 A77 1.85000 0.00010 0.00054 -0.00037 0.00017 1.85017 A78 1.91010 0.00007 -0.00005 0.00008 0.00003 1.91013 A79 1.80260 -0.00033 0.00015 -0.00007 0.00008 1.80268 A80 1.90151 -0.00013 0.00007 -0.00052 -0.00045 1.90106 A81 1.86511 0.00266 0.00815 -0.00069 0.00809 1.87320 A82 1.89943 -0.00256 -0.00237 -0.00146 -0.00436 1.89507 A83 1.92366 -0.00134 -0.00613 0.00172 -0.00463 1.91902 A84 1.92058 0.00121 0.00188 0.00237 0.00470 1.92528 A85 1.92026 0.00138 0.00191 0.00218 0.00485 1.92511 A86 1.93350 -0.00125 -0.00319 -0.00400 -0.00827 1.92523 A87 3.27161 -0.00173 -0.01237 0.01723 0.00422 3.27582 A88 2.92331 0.00169 0.04932 -0.01015 0.03903 2.96234 D1 -0.04538 0.00001 0.00135 -0.00093 0.00042 -0.04496 D2 -3.07349 0.00003 -0.00131 0.00161 0.00030 -3.07319 D3 3.11663 0.00001 0.00089 -0.00054 0.00035 3.11698 D4 0.08852 0.00003 -0.00177 0.00200 0.00023 0.08875 D5 0.19385 -0.00006 -0.00190 0.00119 -0.00071 0.19314 D6 3.08131 -0.00008 -0.00188 0.00005 -0.00183 3.07948 D7 -2.96818 -0.00007 -0.00145 0.00080 -0.00064 -2.96882 D8 -0.08071 -0.00009 -0.00143 -0.00034 -0.00177 -0.08248 D9 -3.09967 -0.00002 -0.00373 0.00207 -0.00167 -3.10133 D10 0.05486 -0.00000 0.00091 -0.00049 0.00042 0.05528 D11 0.06218 -0.00002 -0.00419 0.00245 -0.00173 0.06045 D12 -3.06648 0.00000 0.00046 -0.00011 0.00035 -3.06613 D13 -1.07431 -0.00026 0.00011 0.00064 0.00075 -1.07356 D14 3.04874 -0.00020 0.00112 0.00057 0.00170 3.05043 D15 0.97385 -0.00030 0.00046 0.00065 0.00111 0.97496 D16 0.91809 0.00027 0.00165 -0.00099 0.00065 0.91874 D17 -1.24205 0.00033 0.00266 -0.00106 0.00159 -1.24045 D18 2.96625 0.00023 0.00199 -0.00098 0.00101 2.96726 D19 3.04748 0.00037 0.00108 -0.00015 0.00095 3.04843 D20 0.88734 0.00042 0.00209 -0.00021 0.00189 0.88924 D21 -1.18754 0.00033 0.00143 -0.00013 0.00131 -1.18624 D22 1.03607 0.00012 0.00139 -0.00048 0.00091 1.03698 D23 -0.97284 -0.00041 0.00062 0.00118 0.00180 -0.97104 D24 -3.09255 0.00275 0.00272 0.00079 0.00349 -3.08907 D25 -1.02028 -0.00010 -0.00124 0.00016 -0.00108 -1.02135 D26 0.95978 0.00042 -0.00004 -0.00164 -0.00169 0.95809 D27 3.11024 -0.00300 -0.00251 -0.00119 -0.00370 3.10654 D28 2.65553 0.00057 0.00367 0.00830 0.01200 2.66753 D29 0.56680 -0.00040 0.00308 0.00823 0.01135 0.57815 D30 -1.51876 0.00182 0.00389 0.00848 0.01241 -1.50636 D31 1.27048 -0.00008 -0.00178 -0.00037 -0.00215 1.26833 D32 -2.96835 -0.00022 -0.00220 -0.00076 -0.00296 -2.97131 D33 -0.87914 0.00003 -0.00149 -0.00065 -0.00213 -0.88127 D34 -0.89471 -0.00003 -0.00260 0.00048 -0.00212 -0.89683 D35 1.14964 -0.00017 -0.00302 0.00009 -0.00293 1.14671 D36 -3.04433 0.00008 -0.00231 0.00020 -0.00210 -3.04644 D37 -2.97928 -0.00007 -0.00255 0.00027 -0.00228 -2.98155 D38 -0.93493 -0.00021 -0.00297 -0.00011 -0.00308 -0.93801 D39 1.15429 0.00004 -0.00226 -0.00001 -0.00226 1.15203 D40 -1.57605 -0.00013 0.00059 0.00142 0.00201 -1.57403 D41 0.57964 0.00009 0.00149 0.00062 0.00211 0.58175 D42 2.65439 -0.00015 0.00149 0.00072 0.00221 2.65660 D43 1.10195 -0.00002 0.00031 0.00035 0.00067 1.10262 D44 -3.03564 -0.00008 -0.00001 0.00057 0.00056 -3.03508 D45 -0.95074 -0.00008 0.00003 0.00024 0.00028 -0.95047 D46 -1.00942 0.00017 0.00068 -0.00003 0.00065 -1.00877 D47 1.13617 0.00011 0.00036 0.00018 0.00055 1.13671 D48 -3.06212 0.00012 0.00040 -0.00014 0.00026 -3.06186 D49 -3.11963 0.00002 0.00025 0.00018 0.00042 -3.11921 D50 -0.97404 -0.00004 -0.00008 0.00039 0.00031 -0.97372 D51 1.11086 -0.00003 -0.00004 0.00007 0.00003 1.11089 D52 -1.10401 0.00007 -0.00024 0.00005 -0.00020 -1.10420 D53 3.00097 0.00003 -0.00064 0.00144 0.00080 3.00177 D54 0.95266 0.00000 -0.00066 0.00114 0.00048 0.95314 D55 0.94248 -0.00013 0.00004 0.00048 0.00052 0.94300 D56 -1.23572 -0.00017 -0.00035 0.00187 0.00152 -1.23421 D57 2.99915 -0.00020 -0.00037 0.00157 0.00120 3.00035 D58 3.10285 0.00008 0.00007 -0.00004 0.00003 3.10287 D59 0.92464 0.00003 -0.00033 0.00135 0.00102 0.92566 D60 -1.12367 0.00001 -0.00035 0.00105 0.00070 -1.12297 D61 1.10534 0.00002 -0.00117 0.00037 -0.00080 1.10454 D62 -3.04293 0.00006 -0.00148 -0.00000 -0.00148 -3.04441 D63 -0.92517 0.00019 -0.00078 -0.00022 -0.00101 -0.92618 D64 -0.94668 -0.00005 -0.00087 0.00007 -0.00081 -0.94748 D65 1.18824 -0.00001 -0.00118 -0.00030 -0.00148 1.18676 D66 -2.97719 0.00012 -0.00048 -0.00053 -0.00101 -2.97820 D67 -3.08186 -0.00007 -0.00092 0.00051 -0.00041 -3.08227 D68 -0.94695 -0.00004 -0.00123 0.00014 -0.00108 -0.94803 D69 1.17081 0.00009 -0.00053 -0.00008 -0.00061 1.17020 D70 -2.67664 -0.00013 0.00181 -0.00148 0.00033 -2.67631 D71 0.71338 -0.00014 0.00165 -0.00028 0.00137 0.71475 D72 -0.62982 0.00009 0.00138 -0.00148 -0.00010 -0.62992 D73 2.76020 0.00008 0.00122 -0.00029 0.00093 2.76114 D74 1.54400 0.00002 0.00107 -0.00166 -0.00059 1.54341 D75 -1.34916 0.00002 0.00091 -0.00046 0.00045 -1.34871 D76 -1.12702 0.00008 -0.00004 0.00017 0.00012 -1.12689 D77 0.99321 -0.00045 -0.00056 0.00002 -0.00054 0.99268 D78 3.05577 -0.00015 -0.00040 -0.00003 -0.00043 3.05534 D79 3.07263 0.00024 0.00024 -0.00003 0.00021 3.07284 D80 -1.09032 -0.00030 -0.00028 -0.00017 -0.00045 -1.09078 D81 0.97224 0.00001 -0.00012 -0.00023 -0.00035 0.97189 D82 0.92887 0.00023 0.00009 0.00022 0.00031 0.92918 D83 3.04910 -0.00030 -0.00042 0.00007 -0.00035 3.04875 D84 -1.17153 -0.00000 -0.00027 0.00002 -0.00024 -1.17177 D85 2.98044 0.00013 -0.00108 0.00036 -0.00072 2.97971 D86 -1.22052 -0.00014 -0.00128 0.00052 -0.00076 -1.22128 D87 0.90891 -0.00005 -0.00107 0.00049 -0.00057 0.90833 D88 -3.07852 -0.00049 -0.00199 -0.00178 -0.00376 -3.08228 D89 1.10265 -0.00027 -0.00124 -0.00101 -0.00225 1.10040 D90 -0.95733 -0.00022 -0.00136 -0.00211 -0.00346 -0.96079 D91 1.04878 -0.00060 -0.00144 -0.00181 -0.00324 1.04554 D92 -1.05324 -0.00037 -0.00069 -0.00104 -0.00173 -1.05497 D93 -3.11321 -0.00033 -0.00081 -0.00213 -0.00294 -3.11615 D94 -1.00122 -0.00018 -0.00127 -0.00185 -0.00311 -1.00433 D95 -3.10323 0.00005 -0.00052 -0.00108 -0.00160 -3.10483 D96 1.11998 0.00009 -0.00064 -0.00217 -0.00281 1.11717 D97 -1.03768 0.00016 -0.00075 0.00000 -0.00074 -1.03843 D98 1.08370 0.00026 -0.00055 0.00019 -0.00036 1.08334 D99 -3.11275 -0.00016 -0.00097 0.00028 -0.00069 -3.11344 D100 3.06755 0.00046 0.00129 0.00217 0.00347 3.07102 D101 -1.08550 0.00063 0.00111 0.00191 0.00302 -1.08248 D102 0.96923 0.00016 0.00046 0.00226 0.00272 0.97195 D103 -1.10393 0.00037 0.00133 0.00122 0.00255 -1.10138 D104 1.02620 0.00055 0.00115 0.00095 0.00210 1.02831 D105 3.08093 0.00007 0.00050 0.00131 0.00180 3.08273 D106 0.98347 0.00006 0.00050 0.00249 0.00300 0.98647 D107 3.11361 0.00023 0.00032 0.00222 0.00255 3.11616 D108 -1.11485 -0.00024 -0.00033 0.00258 0.00225 -1.11260 D109 0.68256 -0.00014 -0.00260 0.00027 -0.00234 0.68023 D110 -1.47070 -0.00022 -0.00311 0.00089 -0.00221 -1.47292 D111 2.79186 -0.00008 -0.00272 -0.00017 -0.00288 2.78897 D112 1.13179 -0.00033 -0.00023 -0.00074 -0.00097 1.13081 D113 -2.97856 -0.00030 0.00010 -0.00205 -0.00195 -2.98051 D114 -0.92220 -0.00035 -0.00036 -0.00138 -0.00174 -0.92394 D115 -0.97586 0.00022 0.00053 -0.00090 -0.00037 -0.97623 D116 1.19698 0.00025 0.00086 -0.00221 -0.00135 1.19563 D117 -3.02984 0.00020 0.00040 -0.00154 -0.00114 -3.03098 D118 -3.04970 0.00007 0.00080 -0.00095 -0.00015 -3.04986 D119 -0.87687 0.00011 0.00113 -0.00226 -0.00113 -0.87800 D120 1.17950 0.00006 0.00067 -0.00159 -0.00092 1.17858 D121 -1.04327 -0.00026 -0.00031 0.00030 -0.00000 -1.04327 D122 1.06876 -0.00011 -0.00003 0.00076 0.00073 1.06949 D123 -3.12150 0.00005 -0.00010 0.00045 0.00036 -3.12114 D124 -0.79044 -0.00006 -0.00004 -0.00113 -0.00117 -0.79161 D125 -2.84780 -0.00007 0.00034 -0.00142 -0.00108 -2.84888 D126 1.29100 -0.00003 0.00022 -0.00148 -0.00126 1.28974 D127 -2.92370 0.00003 -0.00037 -0.00012 -0.00049 -2.92419 D128 1.30213 0.00002 0.00000 -0.00041 -0.00041 1.30172 D129 -0.84226 0.00006 -0.00011 -0.00047 -0.00059 -0.84284 D130 1.27943 0.00006 0.00028 -0.00102 -0.00073 1.27869 D131 -0.77793 0.00005 0.00066 -0.00131 -0.00065 -0.77858 D132 -2.92231 0.00010 0.00054 -0.00137 -0.00083 -2.92314 D133 0.36096 0.00005 -0.00038 0.00096 0.00058 0.36154 D134 -2.89216 0.00004 0.00226 -0.00155 0.00071 -2.89145 D135 2.43447 -0.00004 -0.00047 0.00116 0.00068 2.43516 D136 -0.81864 -0.00006 0.00217 -0.00136 0.00081 -0.81783 D137 -1.74479 -0.00001 -0.00057 0.00138 0.00081 -1.74398 D138 1.28528 -0.00002 0.00207 -0.00113 0.00094 1.28621 D139 -2.35952 -0.00004 0.00381 -0.00213 0.00169 -2.35784 D140 1.85805 0.00004 0.00411 -0.00231 0.00180 1.85985 D141 -0.21806 -0.00003 0.00404 -0.00233 0.00170 -0.21636 D142 -0.50331 -0.00034 -0.00686 0.00508 -0.00178 -0.50509 D143 -2.64631 -0.00005 -0.00590 0.00484 -0.00106 -2.64737 D144 1.53581 -0.00027 -0.00674 0.00530 -0.00144 1.53437 D145 -2.83797 -0.00039 -0.11116 0.06694 -0.04395 -2.88193 D146 1.44645 -0.00240 -0.12958 0.06967 -0.05862 1.38782 D147 -0.71986 0.00263 -0.12571 0.07574 -0.05139 -0.77125 Item Value Threshold Converged? Maximum Force 0.003097 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.162561 0.001800 NO RMS Displacement 0.019846 0.001200 NO Predicted change in Energy=-1.141481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088848 -0.103218 0.659107 2 6 0 0.766310 1.217103 -1.451535 3 6 0 3.341026 -0.881574 -0.258564 4 6 0 -0.742176 0.503245 0.439817 5 6 0 0.343506 0.911057 1.439613 6 6 0 1.704059 0.790268 0.729533 7 6 0 1.965790 -0.688148 0.374727 8 6 0 0.854984 -1.071216 -0.608910 9 6 0 -0.505322 -0.963895 0.084274 10 6 0 -1.633611 -1.538693 -0.751446 11 6 0 -0.603010 1.428914 -0.767208 12 7 0 -2.912148 -1.132593 -0.161506 13 7 0 -2.057084 0.628779 1.053151 14 7 0 -4.312993 0.180985 1.108122 15 8 0 1.771275 1.565768 -0.445165 16 8 0 0.922983 -0.225785 -1.731247 17 8 0 0.885601 1.889753 -2.527918 18 8 0 0.053141 2.221115 1.884511 19 8 0 1.876456 -1.515889 1.517992 20 8 0 -1.569248 -2.935782 -0.725877 21 8 0 -1.633981 1.230057 -1.705538 22 8 0 4.358051 -0.741687 0.723482 23 1 0 3.484239 -0.191359 -1.085233 24 1 0 3.407562 -1.903131 -0.635666 25 1 0 0.327007 0.216844 2.282000 26 1 0 2.478184 1.163361 1.405444 27 1 0 1.006153 -2.094794 -0.956344 28 1 0 -0.476582 -1.545143 1.007581 29 1 0 -1.588314 -1.163292 -1.771965 30 1 0 -0.617959 2.461301 -0.410648 31 1 0 -3.726229 -1.625962 -0.484761 32 1 0 -2.216598 1.437223 1.631776 33 1 0 -4.471779 0.974042 1.700523 34 1 0 -5.098947 -0.396144 0.875818 35 1 0 0.633759 2.438032 2.613650 36 1 0 2.739762 -1.477679 1.941382 37 1 0 -1.692707 -3.276406 -1.610989 38 1 0 -1.222158 1.479700 -2.544574 39 1 0 4.627293 0.175575 0.762844 40 1 0 2.692559 2.218641 -2.773603 41 6 0 3.710071 2.400781 -3.157492 42 17 0 3.592172 3.676594 -4.378924 43 17 0 4.315449 0.900770 -3.889559 44 17 0 4.771953 2.911766 -1.835962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.589150 0.000000 3 C 6.541501 3.529417 0.000000 4 C 2.433671 2.522367 4.367837 0.000000 5 C 3.663195 2.937884 3.883614 1.531211 0.000000 6 C 4.875986 2.412182 2.539892 2.479997 1.539451 7 C 5.096310 2.898959 1.526350 2.959178 2.514606 8 C 4.254257 2.440140 2.517759 2.475819 2.896112 9 C 2.783129 2.955081 3.862474 1.528074 2.464325 10 C 2.483539 3.720773 5.041998 2.526514 3.835493 11 C 3.249799 1.545382 4.599184 1.527462 2.456446 12 N 1.328247 4.551517 6.258963 2.783224 4.164058 13 N 1.325001 3.819834 5.756852 1.456337 2.447828 14 N 1.334510 5.781410 7.847347 3.647083 4.725026 15 O 5.256019 1.464344 2.913489 2.868726 2.453479 16 O 4.671574 1.478076 2.906164 2.831565 3.417976 17 O 5.470403 1.274868 4.342733 3.657802 4.122258 18 O 4.095881 3.556101 5.002963 2.381333 1.413682 19 O 5.233313 4.185661 2.388194 3.478016 2.871611 20 O 3.500112 4.819529 5.343122 3.724218 4.811045 21 O 3.079903 2.413728 5.594945 2.434362 3.728832 22 O 7.474496 4.633374 1.420677 5.257627 4.400111 23 H 6.801174 3.083031 1.086411 4.546520 4.177844 24 H 6.864362 4.168658 1.090969 4.916059 4.649181 25 H 3.795298 3.890089 4.092102 2.149143 1.091705 26 H 5.757872 3.331026 2.774018 3.426209 2.149808 27 H 4.831676 3.357290 2.722211 3.428663 3.900622 28 H 3.004083 3.901542 4.076466 2.142146 2.625284 29 H 3.047207 3.363511 5.164120 2.895734 4.283583 30 H 3.718391 2.132528 5.183773 2.138388 2.598295 31 H 2.008341 5.403755 7.109948 3.780600 5.167438 32 H 2.019867 4.295696 6.311687 2.113528 2.620670 33 H 2.039003 6.118180 8.265667 3.964967 4.822760 34 H 2.042857 6.513092 8.529689 4.469949 5.625561 35 H 4.912840 4.246643 5.157392 3.219029 1.947887 36 H 6.124220 4.761118 2.357248 4.278160 3.420508 37 H 4.143871 5.124823 5.736091 4.403984 5.566613 38 H 4.031592 2.284228 5.623532 3.176545 4.318380 39 H 7.721873 4.571154 1.953285 5.389148 4.398839 40 H 7.113311 2.541924 4.044411 5.006601 4.997901 41 C 8.189124 3.602376 4.394751 6.030239 5.889517 42 Cl 9.181763 4.754388 6.149580 7.216439 7.215081 43 Cl 8.747683 4.317454 4.160574 6.669415 6.646541 44 Cl 8.781099 4.366331 4.350306 6.433177 5.860322 6 7 8 9 10 6 C 0.000000 7 C 1.542758 0.000000 8 C 2.444889 1.532375 0.000000 9 C 2.893926 2.503356 1.530508 0.000000 10 C 4.330981 3.866184 2.536130 1.517187 0.000000 11 C 2.823238 3.519190 2.898526 2.541672 3.141509 12 N 5.079441 4.927409 3.794104 2.425218 1.465471 13 N 3.778492 4.286964 3.759331 2.425551 2.851988 14 N 6.059659 6.380938 5.587861 4.105773 3.687055 15 O 1.409197 2.406282 2.796442 3.444183 4.617871 16 O 2.774506 2.395069 1.406776 2.425073 3.036430 17 O 3.534081 4.029606 3.528578 4.111145 4.610479 18 O 2.471200 3.794928 4.207083 3.700949 4.891785 19 O 2.443307 1.414281 2.401011 2.834274 4.179884 20 O 5.168773 4.331245 3.060587 2.382567 1.398804 21 O 4.155177 4.578795 3.562779 3.048069 2.928526 22 O 3.064408 2.418142 3.762358 4.910230 6.221788 23 H 2.725071 2.164249 2.813186 4.228612 5.302746 24 H 3.467000 2.139109 2.684856 4.087926 5.055655 25 H 2.152961 2.672510 3.208617 2.630003 4.015934 26 H 1.093309 2.180140 3.418441 3.895127 5.372162 27 H 3.413625 2.161320 1.091455 2.155545 2.705473 28 H 3.207281 2.664606 2.147258 1.091407 2.105453 29 H 4.573140 4.179199 2.707560 2.158299 1.088318 30 H 3.079632 4.148686 3.832433 3.462600 4.140971 31 H 6.066358 5.832434 4.616348 3.337121 2.111347 32 H 4.074819 4.856927 4.554949 3.329954 3.856903 33 H 6.254404 6.779594 6.155564 4.701132 4.514553 34 H 6.907233 7.088502 6.173284 4.695772 3.995242 35 H 2.722236 4.069409 4.769556 4.389574 5.681477 36 H 2.772154 1.917498 3.197122 3.774042 5.136286 37 H 5.792573 4.901708 3.515360 3.103467 1.939575 38 H 4.444979 4.835793 3.816869 3.660034 3.534869 39 H 2.987349 2.824934 4.203156 5.301187 6.665637 40 H 3.910159 4.346216 4.345772 5.340640 6.076382 41 C 4.661202 5.006054 5.167355 6.292824 7.061406 42 Cl 6.163780 6.655320 6.651834 7.631758 8.225972 43 Cl 5.307314 5.121493 5.160058 6.519828 7.154722 44 Cl 4.527084 5.071595 5.719479 6.823319 7.874897 11 12 13 14 15 11 C 0.000000 12 N 3.501473 0.000000 13 N 2.463383 2.304118 0.000000 14 N 4.340295 2.302131 2.300580 0.000000 15 O 2.399931 5.412585 4.216543 6.430291 0.000000 16 O 2.448684 4.242007 4.167007 5.970169 2.362894 17 O 2.351262 5.399757 4.803489 6.570087 2.286317 18 O 2.844245 4.922041 2.771235 4.881397 2.967972 19 O 4.476802 5.089043 4.504266 6.430913 3.655360 20 O 4.470559 2.318056 4.013604 4.539375 5.612651 21 O 1.408158 3.098364 2.854981 4.024219 3.646507 22 O 5.616564 7.334290 6.568166 8.728475 3.658072 23 H 4.408178 6.530924 5.995963 8.108408 2.536026 24 H 5.215795 6.384144 6.255000 8.184822 3.840181 25 H 3.410530 4.275959 2.713604 4.786321 3.367928 26 H 3.779510 6.064852 4.580234 6.868300 2.021487 27 H 3.878363 4.112260 4.565013 6.142842 3.774444 28 H 3.465670 2.732937 2.688121 4.208048 4.103791 29 H 2.949558 2.084960 3.378246 4.186390 4.527141 30 H 1.092328 4.271001 2.751713 4.599976 2.551785 31 H 4.377960 1.005302 3.199230 2.479239 6.356985 32 H 2.891169 3.209923 1.006893 2.499443 4.498149 33 H 4.611288 3.215200 2.523698 1.002542 6.627959 34 H 5.122872 2.529918 3.214786 1.002381 7.265951 35 H 3.738732 5.746679 3.598498 5.641917 3.378038 36 H 5.192193 6.040307 5.313741 7.292931 3.986997 37 H 4.903003 2.860764 4.741401 5.119864 6.066710 38 H 1.882805 3.919076 3.790092 4.958035 3.657262 39 H 5.591779 7.707718 6.706010 8.946953 3.398347 40 H 3.938282 7.033247 6.303238 8.264235 2.587785 41 C 5.025998 8.081736 7.357281 9.353744 3.436989 42 Cl 5.974622 9.122559 8.408966 10.238095 4.821381 43 Cl 5.849722 8.382786 8.069296 9.997245 4.333461 44 Cl 5.677263 8.843419 7.758527 9.932826 3.570727 16 17 18 19 20 16 O 0.000000 17 O 2.260880 0.000000 18 O 4.451702 4.502479 0.000000 19 O 3.623677 5.380481 4.174208 0.000000 20 O 3.816552 5.706086 6.003321 4.350163 0.000000 21 O 2.942482 2.731264 4.088646 5.500412 4.279969 22 O 4.253416 5.436358 5.353357 2.718262 6.484410 23 H 2.641695 3.628400 5.139246 3.334086 5.761834 24 H 3.191696 4.932228 5.883268 2.670671 5.083616 25 H 4.081331 5.123081 2.061578 2.446807 4.752069 26 H 3.766591 4.305265 2.688714 2.748294 6.142248 27 H 2.024991 4.284973 5.254119 2.686056 2.719020 28 H 3.346740 5.114078 3.903116 2.407937 2.476424 29 H 2.680893 4.001600 5.245799 4.790905 2.058248 30 H 3.367330 2.658983 2.403293 5.075411 5.489337 31 H 5.012923 6.148472 5.890423 5.950900 2.535021 32 H 4.892084 5.208788 2.414556 5.048456 5.010066 33 H 6.505389 6.886200 4.697228 6.821522 5.440480 34 H 6.564255 7.254347 5.866133 7.093832 4.634000 35 H 5.104675 5.176849 0.956982 4.286987 6.699520 36 H 4.284406 5.895095 4.571897 0.962298 5.273320 37 H 4.020272 5.846163 6.744571 5.062496 0.956394 38 H 2.858637 2.147340 4.668284 5.922787 4.787965 39 H 4.483693 5.269515 5.134709 3.316385 7.091824 40 H 3.192667 1.853005 5.353929 5.747219 6.994588 41 C 4.086672 2.938562 6.231148 6.368878 7.890683 42 Cl 5.418793 3.734241 7.339876 8.042337 9.149237 43 Cl 4.175675 3.820473 7.297291 6.405508 7.704393 44 Cl 4.966866 4.077628 6.048645 6.263948 8.696950 21 22 23 24 25 21 O 0.000000 22 O 6.759613 0.000000 23 H 5.348026 2.082753 0.000000 24 H 6.031472 2.024763 1.771483 0.000000 25 H 4.557689 4.426859 4.633898 4.743089 0.000000 26 H 5.156798 2.761915 3.008470 3.799111 2.508348 27 H 4.311176 3.985967 3.127393 2.430295 4.036308 28 H 4.049977 4.909168 4.679819 4.232610 2.318296 29 H 2.394706 6.462528 5.210283 5.176612 4.691254 30 H 2.055481 6.025450 4.931501 5.941693 3.630551 31 H 3.744948 8.221762 7.376280 7.140768 5.242100 32 H 3.394116 6.985604 6.521807 6.923181 2.895176 33 H 4.440708 9.047886 8.509808 8.707464 4.892833 34 H 4.616699 9.464535 8.806744 8.770193 5.638624 35 H 5.025658 5.249162 5.359168 6.090792 2.266664 36 H 6.305671 2.154953 3.371834 2.695949 2.967965 37 H 4.507837 6.963205 6.049356 5.371209 5.606906 38 H 0.967420 6.837652 5.203104 6.043326 5.224034 39 H 6.812371 0.956771 2.203771 2.786502 4.560921 40 H 4.564758 4.875142 3.047204 4.697979 5.929768 41 C 5.660183 5.035568 3.326327 4.997477 6.767775 42 Cl 6.359656 6.792814 5.081448 6.721562 8.185297 43 Cl 6.346188 4.896899 3.122162 4.390209 7.379943 44 Cl 6.624285 4.479931 3.442555 5.146407 6.631573 26 27 28 29 30 26 H 0.000000 27 H 4.284914 0.000000 28 H 4.028018 2.521432 0.000000 29 H 5.660888 2.874751 3.017885 0.000000 30 H 3.816928 4.867599 4.252405 3.991547 0.000000 31 H 7.060307 4.778874 3.576845 2.538038 5.135421 32 H 4.708207 5.436877 3.508815 4.329304 2.788527 33 H 6.958801 6.817950 4.773684 4.994070 4.639064 34 H 7.754062 6.596550 4.764852 4.463610 5.468020 35 H 2.546852 5.781873 4.435989 6.094323 3.273182 36 H 2.707534 3.432644 3.349837 5.711394 5.685235 37 H 6.797553 3.018048 3.366473 2.121806 5.959629 38 H 5.421739 4.501650 4.724760 2.777841 2.425332 39 H 2.450984 4.606825 5.391689 6.844823 5.840744 40 H 4.315554 4.975150 6.205390 5.546767 4.074551 41 C 4.885606 5.689150 7.102550 6.534156 5.126466 42 Cl 6.404391 7.190999 8.534385 7.553686 5.911797 43 Cl 5.610842 5.341216 7.275165 6.602952 6.235109 44 Cl 4.338780 6.326185 7.449623 7.554018 5.593352 31 32 33 34 35 31 H 0.000000 32 H 4.017687 0.000000 33 H 3.477259 2.303281 0.000000 34 H 2.290847 3.498663 1.717815 0.000000 35 H 6.717566 3.176512 5.389210 6.626955 0.000000 36 H 6.907763 5.758300 7.620714 7.984391 4.496664 37 H 2.850888 5.745283 6.062644 5.107111 7.477621 38 H 4.489803 4.293322 5.369969 5.499760 5.565079 39 H 8.636167 7.013248 9.182043 9.743684 4.948991 40 H 7.824359 6.642123 8.537831 8.992382 5.771420 41 C 8.868862 7.680556 9.621776 10.084105 6.539967 42 Cl 9.840762 8.653618 10.454222 10.942351 7.693006 43 Cl 9.090963 8.569746 10.414881 10.631164 7.629531 44 Cl 9.728094 7.939731 10.085043 10.757820 6.094926 36 37 38 39 40 36 H 0.000000 37 H 5.958317 0.000000 38 H 6.675830 4.869655 0.000000 39 H 2.772178 7.582458 6.845133 0.000000 40 H 5.991334 7.125852 3.990426 4.519267 0.000000 41 C 6.479388 7.988250 5.054795 4.600204 1.102668 42 Cl 8.199963 9.161639 5.600800 6.306060 2.347762 43 Cl 6.491508 7.664112 5.727935 4.718899 2.369791 44 Cl 6.137210 8.951866 6.203411 3.776435 2.384004 41 42 43 44 41 C 0.000000 42 Cl 1.770168 0.000000 43 Cl 1.775510 2.909950 0.000000 44 Cl 1.770632 2.905770 2.910285 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.356959 -1.074030 0.274237 2 6 0 -0.218613 -0.825506 0.023887 3 6 0 -1.013476 2.552953 -0.617204 4 6 0 2.129265 -0.185522 0.687380 5 6 0 1.555698 0.800474 1.708871 6 6 0 0.167946 1.240120 1.208109 7 6 0 0.325020 2.018659 -0.114505 8 6 0 0.917501 1.013614 -1.107997 9 6 0 2.302185 0.571798 -0.628513 10 6 0 3.045432 -0.248179 -1.666338 11 6 0 1.131757 -1.336782 0.574615 12 7 0 4.208921 -0.872050 -1.030190 13 7 0 3.433995 -0.658218 1.129145 14 7 0 5.455710 -1.680283 0.728243 15 8 0 -0.702219 0.150990 1.002091 16 8 0 0.045443 -0.083817 -1.227065 17 8 0 -1.049242 -1.768606 -0.190373 18 8 0 1.523647 0.153372 2.965345 19 8 0 1.217628 3.106023 0.030688 20 8 0 3.507511 0.593445 -2.683591 21 8 0 1.613679 -2.373023 -0.248103 22 8 0 -1.442868 3.640104 0.190291 23 1 0 -1.755864 1.760460 -0.650443 24 1 0 -0.872177 2.947168 -1.624597 25 1 0 2.203605 1.677890 1.755550 26 1 0 -0.287529 1.874947 1.972871 27 1 0 1.004215 1.475444 -2.093121 28 1 0 2.909580 1.459136 -0.441777 29 1 0 2.407487 -1.033413 -2.067424 30 1 0 0.935208 -1.719286 1.578727 31 1 0 4.901220 -1.254949 -1.650466 32 1 0 3.537060 -0.867552 2.108630 33 1 0 5.570009 -1.872410 1.705542 34 1 0 6.196798 -1.946141 0.107860 35 1 0 1.306123 0.795555 3.640696 36 1 0 0.694799 3.833412 0.382216 37 1 0 3.326377 0.194475 -3.533710 38 1 0 0.805645 -2.768207 -0.604210 39 1 0 -1.974052 3.301032 0.910210 40 1 0 -2.749972 -1.051554 -0.026124 41 6 0 -3.818687 -0.790265 -0.099981 42 17 0 -4.739625 -2.296781 0.025627 43 17 0 -4.105708 -0.021957 -1.674706 44 17 0 -4.263106 0.312618 1.211995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943419 0.1070376 0.0990255 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3382.7663045132 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3382.7211970216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68863 LenP2D= 141277. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.56D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 -0.006683 -0.000220 -0.000063 Ang= -0.77 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2542 1123. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1557 381. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94023548 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68863 LenP2D= 141277. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124773 0.000103847 0.000080911 2 6 -0.002185195 -0.000763327 0.002649695 3 6 0.000262601 -0.000044405 0.000136767 4 6 -0.000368157 -0.000006208 -0.000018770 5 6 -0.000093251 0.000012598 0.000205383 6 6 -0.000133882 0.000059476 0.000400515 7 6 0.000471729 -0.000033776 -0.000217415 8 6 -0.000357926 -0.000073418 0.000135079 9 6 -0.000222750 0.000242064 -0.000289368 10 6 -0.000076786 0.000022987 0.000026299 11 6 -0.000366307 -0.000052353 -0.000116553 12 7 0.000120150 0.000032316 0.000072279 13 7 0.000011479 -0.000092849 0.000094939 14 7 0.000131664 -0.000078769 -0.000038842 15 8 -0.000960788 -0.000267345 -0.001522067 16 8 0.000433253 0.001048286 -0.000205321 17 8 0.001922310 -0.000309861 -0.000123677 18 8 0.000034203 -0.000114796 -0.000080444 19 8 -0.000159781 0.000382294 0.000295521 20 8 0.000059273 0.000019224 -0.000006382 21 8 0.000383731 -0.000307566 -0.000071034 22 8 -0.000163308 -0.000074578 -0.000147441 23 1 0.000329072 0.000551529 -0.000860019 24 1 0.000080314 0.000059112 0.000070064 25 1 0.000052070 0.000053931 0.000004952 26 1 -0.000000387 -0.000052347 -0.000101566 27 1 -0.000092548 0.000054456 -0.000143318 28 1 0.000156426 -0.000125728 -0.000081661 29 1 0.000034556 -0.000149872 0.000021467 30 1 0.000225262 0.000028308 -0.000278137 31 1 -0.000002244 0.000005777 -0.000066346 32 1 0.000083817 0.000054430 -0.000058461 33 1 -0.000045851 -0.000025062 0.000016777 34 1 -0.000029192 0.000023375 0.000021932 35 1 -0.000008431 -0.000000894 0.000022299 36 1 0.000115776 -0.000184501 -0.000040402 37 1 -0.000012445 -0.000012066 0.000041453 38 1 -0.000171581 0.000238851 0.000481169 39 1 0.000074939 0.000081898 -0.000083359 40 1 0.002222300 -0.000991415 -0.001020669 41 6 -0.001111933 -0.000156530 0.000205299 42 17 0.000261498 0.000884166 -0.001066573 43 17 -0.000876964 0.000410345 0.000941950 44 17 0.000098058 -0.000451607 0.000713077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649695 RMS 0.000532057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104377 RMS 0.000515485 Search for a local minimum. Step number 13 out of a maximum of 264 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 10 11 12 13 DE= -1.69D-04 DEPred=-1.14D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 6.2544D-01 3.1825D-01 Trust test= 1.48D+00 RLast= 1.06D-01 DXMaxT set to 3.72D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00414 0.00900 0.00949 0.01149 Eigenvalues --- 0.01255 0.01413 0.01475 0.01493 0.01505 Eigenvalues --- 0.01537 0.01595 0.01653 0.01687 0.01794 Eigenvalues --- 0.01843 0.02166 0.02490 0.02554 0.02573 Eigenvalues --- 0.02730 0.03007 0.03193 0.03293 0.03542 Eigenvalues --- 0.03947 0.04340 0.04591 0.04821 0.04947 Eigenvalues --- 0.05019 0.05059 0.05205 0.05353 0.05526 Eigenvalues --- 0.05637 0.05672 0.05928 0.05953 0.06002 Eigenvalues --- 0.06165 0.06453 0.06634 0.06813 0.07182 Eigenvalues --- 0.07535 0.07759 0.07992 0.08694 0.08966 Eigenvalues --- 0.09372 0.10152 0.11073 0.11195 0.11410 Eigenvalues --- 0.11513 0.11971 0.13399 0.13814 0.14250 Eigenvalues --- 0.14553 0.14857 0.15473 0.15858 0.15946 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16009 Eigenvalues --- 0.16069 0.16265 0.17919 0.18774 0.20557 Eigenvalues --- 0.22081 0.22108 0.22293 0.23173 0.24733 Eigenvalues --- 0.25028 0.25864 0.26107 0.26498 0.26790 Eigenvalues --- 0.27498 0.28546 0.29082 0.29120 0.29655 Eigenvalues --- 0.29778 0.30260 0.32475 0.32845 0.33906 Eigenvalues --- 0.34245 0.34374 0.34540 0.34574 0.34616 Eigenvalues --- 0.34644 0.34727 0.35224 0.35882 0.36913 Eigenvalues --- 0.39018 0.42267 0.43244 0.43336 0.43498 Eigenvalues --- 0.44466 0.45707 0.46448 0.46757 0.47289 Eigenvalues --- 0.47298 0.53708 0.55002 0.55327 0.56138 Eigenvalues --- 0.56176 0.56285 0.58390 0.59156 0.70976 Eigenvalues --- 0.80689 Eigenvalue 1 is 5.58D-05 Eigenvector: D147 D146 D145 A75 R38 1 -0.56239 -0.54031 -0.50588 0.22773 -0.22685 A87 A88 D30 D144 D29 1 -0.09966 0.09669 -0.03431 -0.03345 -0.03318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.35785722D-04. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.22986 0.91957 -1.94989 3.00000 0.00000 RFO-DIIS coefs: -0.84048 -1.84420 1.67599 0.62528 -0.35641 Iteration 1 RMS(Cart)= 0.07810542 RMS(Int)= 0.01310755 Iteration 2 RMS(Cart)= 0.03784658 RMS(Int)= 0.00220822 Iteration 3 RMS(Cart)= 0.00208362 RMS(Int)= 0.00105372 Iteration 4 RMS(Cart)= 0.00001055 RMS(Int)= 0.00105371 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00105371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51002 0.00007 0.00009 0.00007 0.00017 2.51019 R2 2.50389 0.00003 0.00007 -0.00017 -0.00010 2.50379 R3 2.52186 -0.00007 -0.00013 -0.00000 -0.00014 2.52172 R4 2.92035 0.00026 0.00013 -0.00086 -0.00073 2.91961 R5 2.76721 -0.00186 -0.00822 0.00469 -0.00353 2.76368 R6 2.79316 -0.00125 -0.00549 0.00602 0.00053 2.79368 R7 2.40915 0.00023 0.00307 -0.00375 -0.00069 2.40847 R8 2.88438 0.00081 0.00097 0.00005 0.00103 2.88541 R9 2.68469 -0.00022 0.00003 -0.00052 -0.00048 2.68421 R10 2.05302 0.00105 0.00189 -0.00070 0.00118 2.05420 R11 2.06163 -0.00008 -0.00010 -0.00001 -0.00011 2.06152 R12 2.89357 0.00029 0.00098 -0.00065 0.00033 2.89390 R13 2.88764 0.00013 -0.00079 0.00032 -0.00047 2.88717 R14 2.88648 0.00033 0.00058 0.00024 0.00081 2.88730 R15 2.75208 -0.00004 -0.00046 0.00024 -0.00022 2.75186 R16 2.90914 -0.00002 0.00058 -0.00082 -0.00024 2.90890 R17 2.67147 -0.00013 -0.00043 0.00032 -0.00011 2.67136 R18 2.06302 -0.00003 -0.00018 0.00021 0.00003 2.06305 R19 2.91539 -0.00029 -0.00049 0.00075 0.00027 2.91566 R20 2.66300 -0.00064 0.00013 -0.00094 -0.00080 2.66219 R21 2.06605 -0.00008 -0.00052 0.00038 -0.00014 2.06592 R22 2.89577 0.00035 0.00162 -0.00056 0.00105 2.89682 R23 2.67260 0.00009 0.00005 0.00037 0.00042 2.67303 R24 2.89224 -0.00008 0.00068 -0.00111 -0.00044 2.89180 R25 2.65842 -0.00055 -0.00055 0.00015 -0.00040 2.65802 R26 2.06255 -0.00002 -0.00010 0.00023 0.00012 2.06267 R27 2.86707 -0.00012 -0.00023 0.00014 -0.00010 2.86697 R28 2.06246 0.00000 -0.00002 0.00023 0.00021 2.06268 R29 2.76934 -0.00003 -0.00036 0.00013 -0.00023 2.76911 R30 2.64336 -0.00000 0.00013 0.00021 0.00033 2.64369 R31 2.05662 -0.00007 0.00019 -0.00035 -0.00016 2.05646 R32 2.66103 -0.00042 -0.00139 0.00093 -0.00047 2.66057 R33 2.06420 -0.00007 0.00003 -0.00001 0.00002 2.06422 R34 1.89975 0.00002 0.00011 -0.00005 0.00005 1.89980 R35 1.90275 -0.00000 0.00000 0.00003 0.00003 1.90278 R36 1.89453 -0.00001 0.00007 -0.00004 0.00003 1.89456 R37 1.89423 0.00001 -0.00010 0.00011 0.00001 1.89423 R38 3.50167 0.00055 -0.05036 0.08721 0.03681 3.53848 R39 1.80843 0.00001 -0.00002 0.00007 0.00005 1.80849 R40 1.81848 0.00008 -0.00004 0.00013 0.00010 1.81858 R41 1.80732 -0.00003 -0.00007 0.00007 0.00000 1.80733 R42 1.82816 -0.00043 -0.00124 0.00061 -0.00063 1.82753 R43 1.80803 0.00010 -0.00001 0.00027 0.00026 1.80829 R44 2.08374 -0.00168 0.00361 -0.01014 -0.00647 2.07727 R45 3.34513 0.00136 0.00449 -0.00050 0.00399 3.34913 R46 3.35523 -0.00104 0.00140 -0.00634 -0.00494 3.35029 R47 3.34601 0.00046 0.00574 -0.00666 -0.00091 3.34510 A1 2.10399 -0.00005 -0.00071 0.00048 -0.00022 2.10377 A2 2.08857 -0.00005 -0.00059 0.00076 0.00018 2.08875 A3 2.09045 0.00009 0.00133 -0.00129 0.00004 2.09048 A4 1.84537 0.00023 0.00480 -0.00393 0.00088 1.84625 A5 1.88759 0.00026 0.00207 -0.00250 -0.00042 1.88717 A6 1.96543 0.00251 0.00856 -0.00094 0.00763 1.97306 A7 1.86476 0.00023 0.00161 -0.00114 0.00047 1.86523 A8 1.97187 -0.00185 -0.00971 0.00366 -0.00603 1.96584 A9 1.92343 -0.00135 -0.00687 0.00430 -0.00257 1.92085 A10 1.92380 0.00012 0.00112 0.00055 0.00167 1.92547 A11 1.93261 0.00023 0.00132 -0.00081 0.00050 1.93311 A12 1.89339 -0.00004 -0.00121 0.00095 -0.00026 1.89313 A13 1.94880 -0.00020 0.00068 -0.00226 -0.00157 1.94722 A14 1.86239 -0.00006 -0.00189 0.00102 -0.00087 1.86152 A15 1.90058 -0.00007 -0.00022 0.00072 0.00050 1.90108 A16 1.87311 0.00020 -0.00073 -0.00048 -0.00122 1.87190 A17 1.86499 -0.00020 0.00268 -0.00078 0.00189 1.86688 A18 1.92009 -0.00010 -0.00047 -0.00059 -0.00106 1.91903 A19 1.96478 -0.00011 -0.00330 0.00265 -0.00064 1.96414 A20 1.89727 -0.00005 0.00073 -0.00016 0.00057 1.89783 A21 1.94209 0.00026 0.00106 -0.00069 0.00036 1.94245 A22 1.88028 -0.00018 0.00044 -0.00056 -0.00012 1.88016 A23 1.88248 -0.00004 -0.00001 -0.00038 -0.00038 1.88210 A24 1.90049 0.00017 0.00040 0.00010 0.00051 1.90100 A25 1.98166 0.00007 -0.00015 -0.00027 -0.00042 1.98124 A26 1.89587 0.00003 -0.00038 0.00039 0.00002 1.89589 A27 1.92127 -0.00004 -0.00026 0.00069 0.00043 1.92170 A28 1.90838 0.00028 0.00198 -0.00073 0.00124 1.90962 A29 1.96435 0.00027 -0.00018 -0.00054 -0.00070 1.96365 A30 1.89003 0.00006 0.00135 -0.00144 -0.00009 1.88994 A31 1.90451 -0.00065 -0.00217 0.00116 -0.00101 1.90350 A32 1.92738 -0.00003 -0.00042 0.00020 -0.00023 1.92716 A33 1.86898 0.00006 -0.00059 0.00138 0.00078 1.86976 A34 1.94950 -0.00002 0.00116 -0.00036 0.00081 1.95031 A35 1.93383 -0.00010 -0.00111 -0.00198 -0.00310 1.93074 A36 1.89456 0.00032 0.00167 0.00138 0.00305 1.89762 A37 1.83818 -0.00003 -0.00143 0.00101 -0.00043 1.83775 A38 1.94361 -0.00025 -0.00216 -0.00006 -0.00222 1.94139 A39 1.90371 0.00005 0.00178 -0.00007 0.00172 1.90543 A40 1.91349 0.00029 0.00321 -0.00177 0.00144 1.91493 A41 1.90376 -0.00071 -0.00393 0.00123 -0.00270 1.90106 A42 1.91598 0.00013 0.00131 -0.00034 0.00097 1.91695 A43 1.94138 0.00036 0.00105 0.00004 0.00110 1.94247 A44 1.91031 -0.00005 0.00071 -0.00149 -0.00078 1.90953 A45 1.87858 -0.00003 -0.00245 0.00240 -0.00005 1.87853 A46 1.88648 -0.00017 0.00073 -0.00048 0.00025 1.88673 A47 1.95697 0.00009 -0.00081 0.00126 0.00046 1.95743 A48 1.89502 0.00009 0.00136 -0.00052 0.00084 1.89586 A49 1.96592 0.00011 0.00126 -0.00034 0.00091 1.96683 A50 1.89906 -0.00003 -0.00236 0.00009 -0.00227 1.89679 A51 1.85856 -0.00010 -0.00025 -0.00003 -0.00029 1.85828 A52 1.89872 -0.00009 -0.00050 0.00006 -0.00044 1.89828 A53 1.91145 -0.00006 -0.00007 0.00076 0.00069 1.91215 A54 1.93359 0.00007 0.00083 -0.00068 0.00015 1.93374 A55 1.88552 0.00007 -0.00087 0.00036 -0.00051 1.88502 A56 1.89463 0.00004 0.00111 -0.00113 -0.00001 1.89462 A57 1.93878 -0.00004 -0.00054 0.00062 0.00008 1.93886 A58 1.92580 -0.00035 -0.00278 0.00207 -0.00070 1.92509 A59 1.91166 0.00020 0.00152 -0.00138 0.00016 1.91182 A60 1.86107 -0.00003 -0.00088 -0.00084 -0.00173 1.85934 A61 1.95441 0.00009 -0.00372 0.00290 -0.00083 1.95359 A62 1.88975 0.00013 0.00383 -0.00175 0.00208 1.89183 A63 1.91874 -0.00005 0.00220 -0.00120 0.00100 1.91973 A64 2.18895 0.00008 0.00052 -0.00014 0.00039 2.18934 A65 2.06153 -0.00000 0.00079 -0.00033 0.00047 2.06200 A66 2.02757 -0.00007 -0.00064 -0.00005 -0.00068 2.02688 A67 2.12964 0.00002 0.00036 -0.00009 0.00028 2.12991 A68 2.08415 0.00008 0.00152 -0.00092 0.00059 2.08475 A69 2.04234 -0.00010 -0.00213 0.00099 -0.00115 2.04120 A70 2.10897 0.00004 0.00131 -0.00104 0.00030 2.10926 A71 2.11607 0.00002 -0.00061 0.00066 0.00008 2.11615 A72 2.05806 -0.00006 -0.00098 0.00046 -0.00050 2.05756 A73 1.99229 0.00031 -0.00070 0.00193 0.00121 1.99350 A74 2.01591 0.00004 -0.00204 0.00178 -0.00026 2.01565 A75 1.87218 -0.00310 0.13767 -0.07290 0.06476 1.93693 A76 1.90204 0.00000 0.00037 -0.00014 0.00023 1.90227 A77 1.85017 0.00008 0.00045 0.00018 0.00063 1.85080 A78 1.91013 0.00004 0.00000 0.00001 0.00001 1.91015 A79 1.80268 -0.00024 -0.00102 0.00172 0.00070 1.80338 A80 1.90106 -0.00005 0.00185 -0.00272 -0.00087 1.90019 A81 1.87320 0.00167 0.00967 0.00809 0.02160 1.89480 A82 1.89507 -0.00207 -0.00291 0.00403 -0.00147 1.89360 A83 1.91902 -0.00093 -0.02121 0.00207 -0.02084 1.89819 A84 1.92528 0.00045 0.00246 -0.00232 0.00288 1.92816 A85 1.92511 0.00052 0.00417 -0.00009 0.00931 1.93442 A86 1.92523 0.00034 0.00720 -0.01115 -0.01138 1.91385 A87 3.27582 -0.00225 -0.06347 0.02801 -0.03921 3.23662 A88 2.96234 0.00070 0.21816 -0.03093 0.18795 3.15028 D1 -0.04496 -0.00001 0.00388 -0.00407 -0.00019 -0.04515 D2 -3.07319 0.00000 -0.00376 0.00163 -0.00213 -3.07532 D3 3.11698 0.00002 0.00185 -0.00157 0.00027 3.11725 D4 0.08875 0.00003 -0.00579 0.00412 -0.00167 0.08709 D5 0.19314 -0.00003 -0.00598 0.00419 -0.00178 0.19135 D6 3.07948 -0.00003 -0.00743 0.00420 -0.00322 3.07626 D7 -2.96882 -0.00006 -0.00396 0.00171 -0.00225 -2.97107 D8 -0.08248 -0.00005 -0.00541 0.00173 -0.00368 -0.08616 D9 -3.10133 -0.00003 -0.01132 0.00429 -0.00703 -3.10836 D10 0.05528 -0.00001 0.00259 -0.00160 0.00098 0.05626 D11 0.06045 -0.00001 -0.01332 0.00675 -0.00657 0.05388 D12 -3.06613 0.00001 0.00059 0.00085 0.00145 -3.06468 D13 -1.07356 -0.00024 0.00147 0.00041 0.00189 -1.07167 D14 3.05043 -0.00026 0.00700 -0.00370 0.00330 3.05373 D15 0.97496 -0.00029 0.00407 -0.00106 0.00301 0.97797 D16 0.91874 0.00025 0.00661 -0.00394 0.00267 0.92140 D17 -1.24045 0.00023 0.01214 -0.00806 0.00407 -1.23638 D18 2.96726 0.00020 0.00921 -0.00541 0.00379 2.97104 D19 3.04843 0.00035 0.00493 -0.00086 0.00408 3.05251 D20 0.88924 0.00033 0.01046 -0.00497 0.00548 0.89472 D21 -1.18624 0.00030 0.00752 -0.00233 0.00520 -1.18104 D22 1.03698 0.00010 0.00229 -0.00071 0.00157 1.03855 D23 -0.97104 -0.00040 -0.00306 0.00448 0.00142 -0.96962 D24 -3.08907 0.00226 0.01029 -0.00235 0.00797 -3.08110 D25 -1.02135 -0.00011 -0.00158 0.00111 -0.00048 -1.02183 D26 0.95809 0.00039 0.00573 -0.00516 0.00057 0.95866 D27 3.10654 -0.00254 -0.00920 0.00118 -0.00803 3.09851 D28 2.66753 0.00056 0.00743 0.00544 0.01285 2.68038 D29 0.57815 -0.00023 0.00199 0.00860 0.01055 0.58870 D30 -1.50636 0.00164 0.01104 0.00464 0.01567 -1.49069 D31 1.26833 -0.00004 -0.00078 -0.01156 -0.01234 1.25599 D32 -2.97131 -0.00015 -0.00255 -0.01179 -0.01435 -2.98566 D33 -0.88127 0.00006 0.00001 -0.01220 -0.01219 -0.89346 D34 -0.89683 -0.00004 -0.00337 -0.00849 -0.01186 -0.90869 D35 1.14671 -0.00014 -0.00514 -0.00873 -0.01387 1.13285 D36 -3.04644 0.00006 -0.00258 -0.00913 -0.01171 -3.05814 D37 -2.98155 -0.00007 -0.00314 -0.00948 -0.01261 -2.99417 D38 -0.93801 -0.00017 -0.00491 -0.00971 -0.01462 -0.95263 D39 1.15203 0.00003 -0.00234 -0.01012 -0.01246 1.13956 D40 -1.57403 -0.00014 0.00434 -0.00162 0.00273 -1.57130 D41 0.58175 0.00010 0.00733 -0.00386 0.00347 0.58522 D42 2.65660 -0.00013 0.00627 -0.00362 0.00266 2.65926 D43 1.10262 -0.00001 0.00004 0.00150 0.00154 1.10416 D44 -3.03508 -0.00006 0.00012 0.00061 0.00073 -3.03435 D45 -0.95047 -0.00004 0.00003 0.00128 0.00131 -0.94916 D46 -1.00877 0.00012 0.00287 -0.00094 0.00192 -1.00685 D47 1.13671 0.00007 0.00294 -0.00183 0.00111 1.13782 D48 -3.06186 0.00009 0.00285 -0.00116 0.00169 -3.06017 D49 -3.11921 -0.00001 0.00023 0.00070 0.00094 -3.11827 D50 -0.97372 -0.00007 0.00031 -0.00018 0.00013 -0.97359 D51 1.11089 -0.00004 0.00022 0.00049 0.00071 1.11160 D52 -1.10420 0.00006 0.00160 -0.00283 -0.00123 -1.10543 D53 3.00177 -0.00002 0.00002 -0.00290 -0.00288 2.99889 D54 0.95314 -0.00002 -0.00005 -0.00328 -0.00333 0.94981 D55 0.94300 -0.00012 0.00255 -0.00259 -0.00004 0.94296 D56 -1.23421 -0.00021 0.00097 -0.00266 -0.00169 -1.23590 D57 3.00035 -0.00020 0.00090 -0.00304 -0.00214 2.99820 D58 3.10287 0.00010 0.00218 -0.00177 0.00040 3.10327 D59 0.92566 0.00001 0.00060 -0.00185 -0.00125 0.92441 D60 -1.12297 0.00002 0.00052 -0.00222 -0.00170 -1.12467 D61 1.10454 0.00002 -0.00574 0.00272 -0.00302 1.10152 D62 -3.04441 0.00009 -0.00833 0.00444 -0.00389 -3.04830 D63 -0.92618 0.00017 -0.00536 0.00360 -0.00176 -0.92794 D64 -0.94748 -0.00003 -0.00467 0.00231 -0.00237 -0.94985 D65 1.18676 0.00004 -0.00726 0.00404 -0.00323 1.18352 D66 -2.97820 0.00012 -0.00429 0.00319 -0.00111 -2.97930 D67 -3.08227 -0.00008 -0.00402 0.00111 -0.00292 -3.08519 D68 -0.94803 -0.00001 -0.00661 0.00283 -0.00378 -0.95182 D69 1.17020 0.00007 -0.00364 0.00199 -0.00165 1.16855 D70 -2.67631 -0.00006 0.00412 0.00006 0.00418 -2.67213 D71 0.71475 -0.00010 0.00503 0.00031 0.00534 0.72009 D72 -0.62992 0.00008 0.00339 -0.00095 0.00244 -0.62749 D73 2.76114 0.00005 0.00430 -0.00070 0.00360 2.76474 D74 1.54341 0.00009 0.00044 0.00184 0.00228 1.54569 D75 -1.34871 0.00006 0.00135 0.00209 0.00344 -1.34527 D76 -1.12689 0.00005 -0.00098 0.00037 -0.00061 -1.12750 D77 0.99268 -0.00039 -0.00247 0.00098 -0.00150 0.99118 D78 3.05534 -0.00011 -0.00243 0.00142 -0.00101 3.05433 D79 3.07284 0.00019 -0.00118 0.00139 0.00021 3.07305 D80 -1.09078 -0.00025 -0.00267 0.00199 -0.00068 -1.09145 D81 0.97189 0.00002 -0.00263 0.00244 -0.00019 0.97170 D82 0.92918 0.00017 -0.00047 0.00040 -0.00006 0.92912 D83 3.04875 -0.00027 -0.00195 0.00100 -0.00095 3.04780 D84 -1.17177 0.00001 -0.00191 0.00145 -0.00046 -1.17223 D85 2.97971 0.00011 -0.00357 0.00210 -0.00147 2.97825 D86 -1.22128 -0.00010 -0.00312 0.00098 -0.00214 -1.22342 D87 0.90833 -0.00005 -0.00390 0.00181 -0.00210 0.90624 D88 -3.08228 -0.00034 -0.00440 -0.00176 -0.00617 -3.08845 D89 1.10040 -0.00020 -0.00280 0.00020 -0.00260 1.09779 D90 -0.96079 -0.00011 -0.00297 -0.00028 -0.00325 -0.96404 D91 1.04554 -0.00044 -0.00406 -0.00138 -0.00544 1.04010 D92 -1.05497 -0.00030 -0.00246 0.00058 -0.00187 -1.05684 D93 -3.11615 -0.00021 -0.00262 0.00010 -0.00252 -3.11867 D94 -1.00433 -0.00011 -0.00179 -0.00386 -0.00565 -1.00998 D95 -3.10483 0.00003 -0.00019 -0.00190 -0.00209 -3.10691 D96 1.11717 0.00012 -0.00035 -0.00238 -0.00273 1.11444 D97 -1.03843 0.00016 0.00009 -0.00124 -0.00115 -1.03957 D98 1.08334 0.00025 0.00097 -0.00171 -0.00075 1.08259 D99 -3.11344 -0.00010 -0.00108 -0.00005 -0.00113 -3.11457 D100 3.07102 0.00035 0.00392 0.00010 0.00402 3.07504 D101 -1.08248 0.00052 0.00474 -0.00018 0.00456 -1.07792 D102 0.97195 0.00014 0.00022 0.00326 0.00348 0.97543 D103 -1.10138 0.00026 0.00385 -0.00080 0.00305 -1.09833 D104 1.02831 0.00043 0.00467 -0.00108 0.00359 1.03189 D105 3.08273 0.00006 0.00015 0.00235 0.00251 3.08524 D106 0.98647 -0.00002 0.00142 -0.00035 0.00107 0.98754 D107 3.11616 0.00015 0.00224 -0.00063 0.00161 3.11777 D108 -1.11260 -0.00023 -0.00227 0.00280 0.00053 -1.11207 D109 0.68023 -0.00014 -0.01153 -0.00007 -0.01160 0.66863 D110 -1.47292 -0.00018 -0.01272 -0.00053 -0.01326 -1.48617 D111 2.78897 -0.00004 -0.01081 -0.00168 -0.01249 2.77648 D112 1.13081 -0.00026 -0.00181 0.00162 -0.00020 1.13061 D113 -2.98051 -0.00019 -0.00145 0.00265 0.00119 -2.97933 D114 -0.92394 -0.00026 -0.00254 0.00245 -0.00010 -0.92403 D115 -0.97623 0.00020 0.00029 0.00122 0.00151 -0.97472 D116 1.19563 0.00028 0.00065 0.00225 0.00290 1.19853 D117 -3.03098 0.00021 -0.00044 0.00206 0.00162 -3.02936 D118 -3.04986 0.00005 0.00222 -0.00083 0.00140 -3.04846 D119 -0.87800 0.00013 0.00258 0.00020 0.00278 -0.87521 D120 1.17858 0.00005 0.00149 0.00001 0.00150 1.18008 D121 -1.04327 -0.00020 -0.00507 0.00266 -0.00242 -1.04568 D122 1.06949 -0.00008 -0.00300 0.00129 -0.00171 1.06778 D123 -3.12114 0.00005 -0.00306 0.00100 -0.00205 -3.12319 D124 -0.79161 -0.00004 -0.00192 0.00184 -0.00007 -0.79168 D125 -2.84888 -0.00004 -0.00054 0.00094 0.00040 -2.84848 D126 1.28974 -0.00000 -0.00037 0.00009 -0.00028 1.28947 D127 -2.92419 0.00003 -0.00320 0.00179 -0.00142 -2.92562 D128 1.30172 0.00003 -0.00183 0.00088 -0.00095 1.30077 D129 -0.84284 0.00006 -0.00165 0.00003 -0.00162 -0.84447 D130 1.27869 0.00007 -0.00087 0.00190 0.00103 1.27972 D131 -0.77858 0.00006 0.00051 0.00099 0.00150 -0.77708 D132 -2.92314 0.00010 0.00068 0.00014 0.00082 -2.92232 D133 0.36154 0.00003 0.00020 0.00074 0.00094 0.36248 D134 -2.89145 0.00002 0.00778 -0.00487 0.00291 -2.88854 D135 2.43516 -0.00004 -0.00065 0.00189 0.00123 2.43639 D136 -0.81783 -0.00005 0.00693 -0.00373 0.00320 -0.81463 D137 -1.74398 -0.00002 -0.00117 0.00219 0.00102 -1.74296 D138 1.28621 -0.00003 0.00641 -0.00342 0.00299 1.28921 D139 -2.35784 -0.00005 0.01236 -0.00585 0.00650 -2.35134 D140 1.85985 0.00004 0.01350 -0.00656 0.00694 1.86679 D141 -0.21636 -0.00002 0.01299 -0.00577 0.00722 -0.20914 D142 -0.50509 -0.00030 -0.02006 0.00657 -0.01349 -0.51857 D143 -2.64737 -0.00006 -0.01506 0.00292 -0.01214 -2.65951 D144 1.53437 -0.00025 -0.01895 0.00404 -0.01490 1.51947 D145 -2.88193 -0.00028 -0.32993 0.09831 -0.22955 -3.11147 D146 1.38782 -0.00114 -0.42267 0.10799 -0.30635 1.08147 D147 -0.77125 0.00157 -0.36640 0.11524 -0.26166 -1.03291 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.983245 0.001800 NO RMS Displacement 0.111055 0.001200 NO Predicted change in Energy=-6.350049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089924 -0.087072 0.677025 2 6 0 0.767299 1.195348 -1.457063 3 6 0 3.325213 -0.925888 -0.288906 4 6 0 -0.739127 0.496817 0.440862 5 6 0 0.355888 0.892279 1.435697 6 6 0 1.711267 0.758807 0.718304 7 6 0 1.958273 -0.721450 0.360008 8 6 0 0.836232 -1.093984 -0.615759 9 6 0 -0.518774 -0.972537 0.084924 10 6 0 -1.658091 -1.537873 -0.742151 11 6 0 -0.597354 1.419914 -0.768371 12 7 0 -2.928246 -1.119385 -0.143136 13 7 0 -2.048806 0.636347 1.062031 14 7 0 -4.307968 0.208399 1.135054 15 8 0 1.778460 1.533878 -0.456169 16 8 0 0.908526 -0.249174 -1.738027 17 8 0 0.899175 1.864932 -2.533460 18 8 0 0.081188 2.204902 1.882791 19 8 0 1.871193 -1.547140 1.505204 20 8 0 -1.607324 -2.935682 -0.715693 21 8 0 -1.633391 1.226555 -1.701888 22 8 0 4.356583 -0.778667 0.676598 23 1 0 3.460489 -0.244679 -1.125151 24 1 0 3.383904 -1.951784 -0.655208 25 1 0 0.337033 0.197442 2.277538 26 1 0 2.492448 1.124046 1.390255 27 1 0 0.973745 -2.119189 -0.964273 28 1 0 -0.488282 -1.554075 1.008126 29 1 0 -1.616922 -1.163817 -1.763247 30 1 0 -0.600946 2.453587 -0.415231 31 1 0 -3.748589 -1.607633 -0.458321 32 1 0 -2.196451 1.448873 1.638112 33 1 0 -4.454609 1.000316 1.732123 34 1 0 -5.100541 -0.362792 0.910676 35 1 0 0.666551 2.415069 2.610149 36 1 0 2.741487 -1.525646 1.915377 37 1 0 -1.734492 -3.275675 -1.600524 38 1 0 -1.227432 1.482245 -2.541580 39 1 0 4.626994 0.138851 0.703208 40 1 0 2.704334 2.211621 -2.890384 41 6 0 3.731944 2.497872 -3.155742 42 17 0 3.683113 3.462225 -4.641885 43 17 0 4.680424 1.021022 -3.405652 44 17 0 4.425159 3.432077 -1.821524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.590980 0.000000 3 C 6.541454 3.522380 0.000000 4 C 2.433711 2.521782 4.367552 0.000000 5 C 3.661739 2.937545 3.885471 1.531386 0.000000 6 C 4.875310 2.411195 2.541159 2.479927 1.539325 7 C 5.097768 2.897288 1.526895 2.960858 2.515724 8 C 4.254394 2.439998 2.515971 2.475652 2.895591 9 C 2.783065 2.954900 3.862403 1.527825 2.463161 10 C 2.483754 3.723455 5.041158 2.526654 3.834681 11 C 3.251628 1.544993 4.595564 1.527892 2.458655 12 N 1.328335 4.554277 6.258149 2.783057 4.162336 13 N 1.324950 3.819524 5.757229 1.456221 2.446973 14 N 1.334438 5.783725 7.847275 3.647152 4.723307 15 O 5.254786 1.462477 2.910476 2.866777 2.452452 16 O 4.674009 1.478354 2.897976 2.831752 3.417726 17 O 5.480004 1.274506 4.325778 3.660924 4.122551 18 O 4.094261 3.555920 5.004179 2.381098 1.413623 19 O 5.237401 4.185075 2.391435 3.482004 2.872585 20 O 3.500335 4.822227 5.343345 3.724706 4.809986 21 O 3.083234 2.413343 5.587243 2.433846 3.730069 22 O 7.478554 4.618680 1.420421 5.258202 4.401574 23 H 6.795630 3.071989 1.087038 4.543015 4.182005 24 H 6.867492 4.170616 1.090909 4.918983 4.650749 25 H 3.792971 3.889497 4.096062 2.149680 1.091719 26 H 5.756595 3.329931 2.777645 3.426053 2.149575 27 H 4.830815 3.357323 2.722037 3.428093 3.900070 28 H 3.005041 3.900380 4.076721 2.142631 2.622993 29 H 3.046973 3.368073 5.162847 2.895916 4.284012 30 H 3.720616 2.130885 5.181847 2.140314 2.603680 31 H 2.008720 5.408089 7.108596 3.780754 5.165616 32 H 2.020176 4.292808 6.312026 2.112727 2.620153 33 H 2.039120 6.121868 8.265619 3.965561 4.820832 34 H 2.042839 6.516558 8.529326 4.470076 5.623474 35 H 4.910070 4.247362 5.160911 3.218917 1.948008 36 H 6.132566 4.761783 2.357818 4.287099 3.430384 37 H 4.146278 5.125387 5.730833 4.403374 5.564187 38 H 4.036217 2.288545 5.621407 3.178753 4.321307 39 H 7.720269 4.547549 1.952587 5.384442 4.398470 40 H 7.182188 2.615211 4.122759 5.088731 5.096160 41 C 8.240748 3.656665 4.484006 6.077027 5.920896 42 Cl 9.314631 4.876864 6.191289 7.360990 7.389998 43 Cl 8.847285 4.374922 3.916780 6.666483 6.492831 44 Cl 8.666235 4.302991 4.748753 6.356414 5.798192 6 7 8 9 10 6 C 0.000000 7 C 1.542902 0.000000 8 C 2.445044 1.532932 0.000000 9 C 2.893406 2.504891 1.530277 0.000000 10 C 4.331309 3.867738 2.536663 1.517136 0.000000 11 C 2.824358 3.519931 2.897956 2.541282 3.142349 12 N 5.078854 4.928446 3.794116 2.424692 1.465348 13 N 3.777736 4.288722 3.759318 2.425747 2.852187 14 N 6.058698 6.382092 5.587875 4.105531 3.687169 15 O 1.408772 2.405199 2.796234 3.442700 4.618152 16 O 2.773802 2.393066 1.406562 2.425611 3.039743 17 O 3.529444 4.022837 3.526574 4.113118 4.618169 18 O 2.470704 3.795504 4.206601 3.699783 4.891194 19 O 2.441757 1.414505 2.403119 2.838891 4.184081 20 O 5.169007 4.332833 3.061503 2.383247 1.398980 21 O 4.154859 4.576701 3.558598 3.044844 2.926392 22 O 3.059945 2.419792 3.763307 4.914953 6.226198 23 H 2.732231 2.165562 2.804910 4.222391 5.293288 24 H 3.468652 2.139347 2.688495 4.091163 5.059703 25 H 2.152872 2.673893 3.207514 2.628462 4.013772 26 H 1.093235 2.180047 3.418597 3.894484 5.372145 27 H 3.414361 2.162566 1.091520 2.154817 2.704409 28 H 3.204908 2.664387 2.145466 1.091521 2.105275 29 H 4.575086 4.181617 2.709164 2.158299 1.088233 30 H 3.082776 4.151079 3.832879 3.463414 4.142003 31 H 6.065847 5.832946 4.616189 3.336191 2.110831 32 H 4.073389 4.858559 4.554474 3.330199 3.856960 33 H 6.253333 6.780283 6.155619 4.700661 4.514970 34 H 6.906208 7.089339 6.173323 4.695343 3.995387 35 H 2.722814 4.070557 4.769563 4.388352 5.680460 36 H 2.777239 1.918157 3.197338 3.779654 5.139931 37 H 5.790273 4.899415 3.512572 3.102120 1.939741 38 H 4.448163 4.839855 3.821577 3.664243 3.541825 39 H 2.980946 2.824885 4.198742 5.300602 6.663540 40 H 4.014907 4.441233 4.426144 5.420309 6.140388 41 C 4.702735 5.086299 5.266697 6.372932 7.152981 42 Cl 6.318883 6.745157 6.713678 7.724357 8.290800 43 Cl 5.088385 4.962510 5.199478 6.571915 7.336141 44 Cl 4.578462 5.300602 5.900805 6.890402 7.929148 11 12 13 14 15 11 C 0.000000 12 N 3.503144 0.000000 13 N 2.463952 2.304005 0.000000 14 N 4.342747 2.302263 2.300497 0.000000 15 O 2.398948 5.412105 4.214079 6.429113 0.000000 16 O 2.448217 4.245205 4.167768 5.972921 2.362037 17 O 2.356518 5.410078 4.809113 6.581522 2.279885 18 O 2.846978 4.920565 2.769636 4.879532 2.966772 19 O 4.479540 5.092604 4.508926 6.434358 3.653527 20 O 4.471469 2.317670 4.014300 4.539162 5.613186 21 O 1.407911 3.099967 2.856601 4.029671 3.645133 22 O 5.609206 7.338718 6.571136 8.732636 3.643864 23 H 4.400484 6.522683 5.992688 8.103255 2.537720 24 H 5.218388 6.387358 6.257929 8.187572 3.842773 25 H 3.412489 4.272674 2.713360 4.783454 3.367036 26 H 3.780752 6.063678 4.579145 6.866527 2.021639 27 H 3.877111 4.110889 4.564505 6.141770 3.775002 28 H 3.465898 2.732725 2.689999 4.208614 4.100943 29 H 2.950418 2.084779 3.377768 4.186270 4.529308 30 H 1.092337 4.272762 2.753355 4.602854 2.551297 31 H 4.380919 1.005331 3.199403 2.479863 6.357466 32 H 2.889483 3.210034 1.006909 2.500069 4.493681 33 H 4.615945 3.215511 2.523764 1.002560 6.627554 34 H 5.126005 2.530181 3.214697 1.002385 7.265417 35 H 3.741949 5.744171 3.596343 5.638363 3.378631 36 H 5.198720 6.045527 5.324408 7.301413 3.989027 37 H 4.902461 2.863323 4.742564 5.122982 6.064832 38 H 1.882857 3.926038 3.791597 4.962864 3.658824 39 H 5.576781 7.705914 6.703921 8.945663 3.377040 40 H 4.003859 7.097107 6.379296 8.330032 2.691093 41 C 5.060075 8.155886 7.394049 9.396425 3.468873 42 Cl 6.123524 9.216288 8.565929 10.383534 4.986627 43 Cl 5.913486 8.550861 8.086452 10.102949 4.169396 44 Cl 5.512130 8.809390 7.618610 9.767342 3.531624 16 17 18 19 20 16 O 0.000000 17 O 2.258815 0.000000 18 O 4.451662 4.504215 0.000000 19 O 3.623533 5.375673 4.174267 0.000000 20 O 3.819947 5.712504 6.002399 4.354367 0.000000 21 O 2.939460 2.740971 4.092293 5.500994 4.277555 22 O 4.242625 5.408027 5.351223 2.730257 6.493025 23 H 2.624528 3.604736 5.144690 3.337819 5.752554 24 H 3.193567 4.926360 5.884505 2.668223 5.087639 25 H 4.080543 5.122717 2.061838 2.448205 4.749360 26 H 3.765726 4.299182 2.687938 2.744887 6.142031 27 H 2.024822 4.282654 5.253588 2.689047 2.718524 28 H 3.345922 5.114438 3.901185 2.411277 2.476417 29 H 2.686093 4.012143 5.246469 4.795483 2.058389 30 H 3.366484 2.661535 2.409991 5.079898 5.490656 31 H 5.017149 6.161706 5.889263 5.953237 2.532779 32 H 4.891070 5.211336 2.412279 5.053661 5.011167 33 H 6.508947 6.899693 4.695443 6.823254 5.439754 34 H 6.567909 7.267834 5.864160 7.096564 4.633293 35 H 5.105230 5.178173 0.957011 4.286160 6.697930 36 H 4.282112 5.889166 4.582055 0.962349 5.274740 37 H 4.020468 5.850847 6.742915 5.063037 0.956396 38 H 2.864581 2.160780 4.670093 5.929175 4.795441 39 H 4.465108 5.229915 5.130724 3.328694 7.094558 40 H 3.257048 1.872482 5.446479 5.843253 7.057932 41 C 4.186629 2.968574 6.229018 6.445847 7.999070 42 Cl 5.468565 3.840197 7.558182 8.134095 9.183513 43 Cl 4.315274 3.971241 7.107895 6.213192 7.901086 44 Cl 5.091688 3.923692 5.839348 6.510182 8.840931 21 22 23 24 25 21 O 0.000000 22 O 6.749659 0.000000 23 H 5.333363 2.081929 0.000000 24 H 6.030806 2.023861 1.772263 0.000000 25 H 4.558232 4.435378 4.640015 4.743795 0.000000 26 H 5.156976 2.757648 3.022876 3.799913 2.508322 27 H 4.305257 3.991622 3.118262 2.435654 4.035037 28 H 4.048130 4.917711 4.675273 4.233046 2.315246 29 H 2.391217 6.464050 5.199238 5.182365 4.690300 30 H 2.055976 6.018027 4.927462 5.945075 3.636070 31 H 3.748753 8.226119 7.367028 7.143505 5.237894 32 H 3.394417 6.987754 6.519564 6.925616 2.897152 33 H 4.450044 9.050747 8.506633 8.709566 4.888959 34 H 4.623056 9.469157 8.800555 8.772838 5.634660 35 H 5.029509 5.249277 5.369620 6.092287 2.266513 36 H 6.308627 2.168199 3.376781 2.683691 2.980199 37 H 4.504506 6.965739 6.033303 5.370688 5.602957 38 H 0.967089 6.830052 5.192797 6.051064 5.227061 39 H 6.794115 0.956907 2.202437 2.785915 4.570088 40 H 4.604208 4.939140 3.117888 4.774072 6.030626 41 C 5.702346 5.080621 3.423241 5.115979 6.807197 42 Cl 6.473563 6.835568 5.114501 6.730127 8.350657 43 Cl 6.542883 4.473088 2.879397 4.252468 7.200138 44 Cl 6.448617 4.896497 3.864461 5.606287 6.631587 26 27 28 29 30 26 H 0.000000 27 H 4.285888 0.000000 28 H 4.025308 2.519372 0.000000 29 H 5.662669 2.874483 3.017721 0.000000 30 H 3.820543 4.867380 4.254409 3.991863 0.000000 31 H 7.059026 4.776831 3.575323 2.538466 5.138387 32 H 4.706668 5.436325 3.511755 4.327962 2.787707 33 H 6.956564 6.816810 4.772928 4.995353 4.644765 34 H 7.752042 6.595250 4.764618 4.463978 5.471414 35 H 2.547309 5.781899 4.433308 6.095020 3.280390 36 H 2.712681 3.430683 3.354895 5.714798 5.695427 37 H 6.794802 3.012777 3.364818 2.121379 5.959387 38 H 5.424494 4.505930 4.729270 2.785525 2.420196 39 H 2.449271 4.607110 5.396760 6.838628 5.825827 40 H 4.421717 5.045865 6.290600 5.597971 4.136400 41 C 4.908140 5.807534 7.180973 6.630036 5.127016 42 Cl 6.578106 7.212329 8.630552 7.601131 6.102058 43 Cl 5.272436 5.436978 7.268293 6.864954 6.236003 44 Cl 4.402034 6.592700 7.550532 7.591599 5.310069 31 32 33 34 35 31 H 0.000000 32 H 4.018257 0.000000 33 H 3.478205 2.304196 0.000000 34 H 2.291627 3.499290 1.717576 0.000000 35 H 6.714990 3.174141 5.385047 6.622995 0.000000 36 H 6.911023 5.771297 7.628752 7.991186 4.507471 37 H 2.853696 5.746610 6.065449 5.110900 7.475249 38 H 4.499283 4.290680 5.376938 5.506650 5.567552 39 H 8.634219 7.010678 9.180212 9.742670 4.950020 40 H 7.883010 6.716157 8.607282 9.054929 5.869397 41 C 8.949281 7.695928 9.651609 10.135676 6.530620 42 Cl 9.921485 8.835227 10.625982 11.073132 7.923900 43 Cl 9.308322 8.538972 10.480744 10.780209 7.365080 44 Cl 9.698822 7.729677 9.868746 10.611546 5.899251 36 37 38 39 40 36 H 0.000000 37 H 5.954708 0.000000 38 H 6.683127 4.876526 0.000000 39 H 2.791960 7.578567 6.826980 0.000000 40 H 6.088011 7.174771 4.014030 4.572406 0.000000 41 C 6.548736 8.101511 5.099422 4.610596 1.099243 42 Cl 8.292358 9.165131 5.696056 6.364413 2.364271 43 Cl 6.209536 7.929139 5.988499 4.202834 2.363886 44 Cl 6.432588 9.109560 6.022633 4.154557 2.364997 41 42 43 44 41 C 0.000000 42 Cl 1.772282 0.000000 43 Cl 1.772895 2.912452 0.000000 44 Cl 1.770148 2.916501 2.896171 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.356659 -1.116164 0.268030 2 6 0 -0.211398 -0.810589 -0.073414 3 6 0 -0.965357 2.594572 -0.566953 4 6 0 2.126423 -0.230145 0.672955 5 6 0 1.539511 0.710499 1.729301 6 6 0 0.167315 1.188177 1.220950 7 6 0 0.358813 2.029992 -0.057809 8 6 0 0.967659 1.070186 -1.086380 9 6 0 2.336514 0.590872 -0.598281 10 6 0 3.098460 -0.181519 -1.658731 11 6 0 1.121330 -1.364298 0.478172 12 7 0 4.241680 -0.846227 -1.027496 13 7 0 3.415930 -0.737372 1.120696 14 7 0 5.440055 -1.753186 0.716561 15 8 0 -0.706328 0.118957 0.941391 16 8 0 0.087352 -0.009698 -1.279586 17 8 0 -1.053830 -1.725032 -0.353532 18 8 0 1.473146 0.002189 2.950866 19 8 0 1.254297 3.102236 0.164055 20 8 0 3.591673 0.706199 -2.620938 21 8 0 1.612541 -2.359201 -0.388485 22 8 0 -1.421121 3.632054 0.289498 23 1 0 -1.706622 1.806044 -0.668942 24 1 0 -0.794640 3.048227 -1.544264 25 1 0 2.194022 1.578018 1.833602 26 1 0 -0.299477 1.788467 2.006393 27 1 0 1.082245 1.578967 -2.045248 28 1 0 2.945359 1.463065 -0.353324 29 1 0 2.464940 -0.940173 -2.114085 30 1 0 0.897109 -1.797779 1.455423 31 1 0 4.947032 -1.200497 -1.650121 32 1 0 3.491641 -0.999574 2.089914 33 1 0 5.532117 -1.990919 1.686167 34 1 0 6.194836 -1.991720 0.101594 35 1 0 1.248023 0.612409 3.652878 36 1 0 0.725729 3.819103 0.528518 37 1 0 3.422918 0.354967 -3.494352 38 1 0 0.809350 -2.735318 -0.774076 39 1 0 -1.971243 3.249994 0.972921 40 1 0 -2.807565 -1.079033 -0.238272 41 6 0 -3.867156 -0.798854 -0.153994 42 17 0 -4.858006 -2.219766 -0.528435 43 17 0 -4.196675 0.507994 -1.305829 44 17 0 -4.176725 -0.232036 1.494129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2954831 0.1058899 0.0978916 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3377.4518462643 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3377.4069748414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68778 LenP2D= 141044. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.63D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999006 -0.044441 0.000672 0.003308 Ang= -5.11 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2967 2946. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1588 724. Error on total polarization charges = 0.01141 SCF Done: E(RwB97XD) = -2614.94000612 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68778 LenP2D= 141044. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043589 -0.000075985 0.000125090 2 6 0.000486230 -0.000700383 0.001764986 3 6 -0.000126613 0.000457000 0.000120455 4 6 -0.000169239 0.000074697 0.000039096 5 6 -0.000030276 0.000039660 -0.000010712 6 6 0.000006757 -0.000085354 0.000094966 7 6 0.000292274 -0.000039125 -0.000207182 8 6 -0.000100313 -0.000072186 0.000095874 9 6 -0.000079813 -0.000002124 -0.000125986 10 6 0.000040009 -0.000016451 0.000027012 11 6 0.000022006 0.000051780 -0.000427037 12 7 -0.000070842 0.000014351 0.000067011 13 7 0.000038885 0.000014100 -0.000110493 14 7 -0.000006263 -0.000026208 -0.000053526 15 8 -0.000639437 -0.000360843 -0.000425678 16 8 -0.000133877 0.000563402 -0.000255207 17 8 0.000581058 0.000219229 -0.001327690 18 8 0.000037191 -0.000061902 -0.000035155 19 8 0.000279022 0.000105972 0.000173795 20 8 0.000044040 0.000091304 0.000022948 21 8 0.000047352 -0.000139992 0.000021013 22 8 0.000024804 -0.000023150 0.000207835 23 1 -0.000065105 -0.000108713 -0.000139539 24 1 -0.000060505 -0.000051682 -0.000003285 25 1 -0.000033974 -0.000005071 0.000000081 26 1 0.000042306 -0.000064031 -0.000087191 27 1 0.000005524 0.000041555 -0.000072262 28 1 0.000006915 -0.000023181 -0.000006745 29 1 0.000049924 -0.000051279 0.000008827 30 1 0.000041381 0.000047445 -0.000051728 31 1 -0.000025122 0.000016948 -0.000008417 32 1 -0.000000534 -0.000009273 0.000031890 33 1 0.000023533 0.000001270 -0.000016290 34 1 0.000010757 0.000023402 -0.000010333 35 1 0.000011178 0.000008294 -0.000008061 36 1 -0.000125013 -0.000019903 0.000029661 37 1 -0.000045341 0.000027061 -0.000019748 38 1 -0.000084861 0.000061164 0.000284035 39 1 0.000006017 -0.000133011 0.000017866 40 1 -0.000636642 0.000703358 -0.000162971 41 6 0.000483681 -0.000738772 0.001030175 42 17 -0.000063822 -0.000198646 0.000801538 43 17 0.000018801 -0.001069555 -0.001264727 44 17 -0.000058466 0.001514827 -0.000134190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764986 RMS 0.000356191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171441 RMS 0.000276477 Search for a local minimum. Step number 14 out of a maximum of 264 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 6 7 8 9 10 11 13 14 DE= 2.29D-04 DEPred=-6.35D-04 R=-3.61D-01 Trust test=-3.61D-01 RLast= 5.13D-01 DXMaxT set to 1.86D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00045 0.00159 0.00416 0.00922 0.01147 Eigenvalues --- 0.01202 0.01285 0.01410 0.01465 0.01495 Eigenvalues --- 0.01506 0.01540 0.01604 0.01651 0.01697 Eigenvalues --- 0.01733 0.02036 0.02147 0.02537 0.02556 Eigenvalues --- 0.02620 0.02694 0.03006 0.03218 0.03525 Eigenvalues --- 0.03904 0.04305 0.04555 0.04815 0.04943 Eigenvalues --- 0.05020 0.05065 0.05192 0.05314 0.05497 Eigenvalues --- 0.05629 0.05660 0.05920 0.05949 0.05990 Eigenvalues --- 0.06111 0.06442 0.06626 0.06802 0.07140 Eigenvalues --- 0.07495 0.07757 0.07905 0.08273 0.08658 Eigenvalues --- 0.09146 0.10235 0.10845 0.11311 0.11415 Eigenvalues --- 0.11834 0.12228 0.13312 0.13762 0.14061 Eigenvalues --- 0.14347 0.14653 0.15486 0.15942 0.15961 Eigenvalues --- 0.16000 0.16000 0.16004 0.16010 0.16014 Eigenvalues --- 0.16242 0.16337 0.18000 0.18234 0.20082 Eigenvalues --- 0.22067 0.22191 0.22561 0.23198 0.24588 Eigenvalues --- 0.25025 0.25589 0.25912 0.26376 0.26511 Eigenvalues --- 0.27538 0.28382 0.29062 0.29077 0.29631 Eigenvalues --- 0.29794 0.30595 0.32062 0.33523 0.33919 Eigenvalues --- 0.34235 0.34376 0.34541 0.34574 0.34616 Eigenvalues --- 0.34643 0.34730 0.35182 0.35606 0.36920 Eigenvalues --- 0.38968 0.42277 0.43173 0.43270 0.43362 Eigenvalues --- 0.44472 0.45715 0.46448 0.46757 0.47289 Eigenvalues --- 0.47298 0.53389 0.54999 0.55280 0.56138 Eigenvalues --- 0.56180 0.56278 0.58292 0.58838 0.59160 Eigenvalues --- 0.79391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.89973143D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35166 0.64834 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11507094 RMS(Int)= 0.03332905 Iteration 2 RMS(Cart)= 0.09849574 RMS(Int)= 0.02088012 Iteration 3 RMS(Cart)= 0.10166428 RMS(Int)= 0.01120336 Iteration 4 RMS(Cart)= 0.01276296 RMS(Int)= 0.00419652 Iteration 5 RMS(Cart)= 0.00015642 RMS(Int)= 0.00419614 Iteration 6 RMS(Cart)= 0.00000914 RMS(Int)= 0.00419614 Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00419614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51019 -0.00005 -0.00011 -0.00069 -0.00077 2.50942 R2 2.50379 0.00004 0.00006 0.00115 0.00123 2.50502 R3 2.52172 -0.00006 0.00009 -0.00081 -0.00072 2.52100 R4 2.91961 0.00003 0.00048 -0.00606 -0.00552 2.91410 R5 2.76368 -0.00064 0.00229 -0.01273 -0.01064 2.75304 R6 2.79368 -0.00041 -0.00034 -0.01215 -0.01237 2.78132 R7 2.40847 0.00117 0.00044 0.00364 0.00401 2.41247 R8 2.88541 -0.00031 -0.00067 0.00441 0.00368 2.88910 R9 2.68421 0.00016 0.00031 -0.00097 -0.00066 2.68355 R10 2.05420 0.00003 -0.00077 0.00847 0.00770 2.06191 R11 2.06152 0.00004 0.00007 0.00020 0.00027 2.06179 R12 2.89390 -0.00005 -0.00021 0.00162 0.00155 2.89545 R13 2.88717 -0.00003 0.00031 -0.00036 -0.00007 2.88710 R14 2.88730 -0.00001 -0.00053 0.00934 0.00883 2.89613 R15 2.75186 -0.00001 0.00014 -0.00124 -0.00110 2.75076 R16 2.90890 -0.00002 0.00015 -0.00118 -0.00097 2.90794 R17 2.67136 -0.00007 0.00007 -0.00148 -0.00141 2.66995 R18 2.06305 0.00000 -0.00002 -0.00090 -0.00092 2.06213 R19 2.91566 -0.00027 -0.00018 -0.00547 -0.00515 2.91051 R20 2.66219 -0.00004 0.00052 -0.00632 -0.00576 2.65644 R21 2.06592 -0.00004 0.00009 -0.00101 -0.00092 2.06499 R22 2.89682 0.00019 -0.00068 0.00709 0.00571 2.90253 R23 2.67303 0.00010 -0.00027 -0.00099 -0.00126 2.67177 R24 2.89180 0.00006 0.00028 -0.00032 -0.00016 2.89164 R25 2.65802 0.00017 0.00026 -0.00753 -0.00741 2.65061 R26 2.06267 -0.00002 -0.00008 0.00008 -0.00000 2.06267 R27 2.86697 -0.00007 0.00006 -0.00385 -0.00379 2.86318 R28 2.06268 0.00001 -0.00014 -0.00019 -0.00033 2.06234 R29 2.76911 0.00007 0.00015 -0.00194 -0.00177 2.76733 R30 2.64369 -0.00011 -0.00022 -0.00121 -0.00143 2.64226 R31 2.05646 -0.00003 0.00010 0.00289 0.00300 2.05946 R32 2.66057 -0.00016 0.00030 -0.00073 -0.00043 2.66014 R33 2.06422 0.00003 -0.00001 0.00017 0.00016 2.06438 R34 1.89980 0.00002 -0.00003 0.00010 0.00006 1.89986 R35 1.90278 0.00001 -0.00002 0.00016 0.00014 1.90292 R36 1.89456 -0.00002 -0.00002 -0.00010 -0.00012 1.89444 R37 1.89423 -0.00002 -0.00001 0.00023 0.00023 1.89446 R38 3.53848 -0.00028 -0.02386 0.00406 -0.01979 3.51869 R39 1.80849 0.00000 -0.00004 -0.00013 -0.00016 1.80832 R40 1.81858 -0.00010 -0.00006 -0.00052 -0.00058 1.81799 R41 1.80733 0.00001 -0.00000 -0.00031 -0.00031 1.80702 R42 1.82753 -0.00027 0.00041 -0.00323 -0.00282 1.82471 R43 1.80829 -0.00012 -0.00017 -0.00021 -0.00038 1.80792 R44 2.07727 0.00012 0.00420 0.01467 0.01929 2.09655 R45 3.34913 -0.00078 -0.00259 0.02168 0.01909 3.36822 R46 3.35029 0.00107 0.00320 0.01081 0.01401 3.36430 R47 3.34510 0.00068 0.00059 0.03101 0.03160 3.37669 A1 2.10377 -0.00001 0.00014 -0.00313 -0.00303 2.10073 A2 2.08875 -0.00003 -0.00011 -0.00494 -0.00505 2.08370 A3 2.09048 0.00004 -0.00002 0.00824 0.00822 2.09870 A4 1.84625 0.00000 -0.00057 0.00031 0.00003 1.84628 A5 1.88717 0.00003 0.00027 -0.00366 -0.00354 1.88363 A6 1.97306 -0.00011 -0.00494 0.04358 0.03880 2.01186 A7 1.86523 0.00007 -0.00031 0.01785 0.01734 1.88257 A8 1.96584 0.00010 0.00391 -0.03239 -0.02825 1.93759 A9 1.92085 -0.00009 0.00167 -0.02495 -0.02363 1.89722 A10 1.92547 -0.00016 -0.00108 -0.00193 -0.00305 1.92242 A11 1.93311 0.00008 -0.00033 0.00595 0.00561 1.93872 A12 1.89313 -0.00008 0.00017 -0.00747 -0.00732 1.88581 A13 1.94722 0.00018 0.00102 0.00959 0.01059 1.95781 A14 1.86152 0.00001 0.00057 -0.00425 -0.00372 1.85780 A15 1.90108 -0.00004 -0.00033 -0.00282 -0.00313 1.89796 A16 1.87190 0.00003 0.00079 -0.00667 -0.00596 1.86593 A17 1.86688 -0.00006 -0.00123 0.01458 0.01346 1.88034 A18 1.91903 0.00000 0.00069 0.00361 0.00433 1.92337 A19 1.96414 -0.00001 0.00041 -0.00533 -0.00495 1.95919 A20 1.89783 -0.00001 -0.00037 -0.00161 -0.00203 1.89580 A21 1.94245 0.00005 -0.00024 -0.00426 -0.00456 1.93790 A22 1.88016 -0.00001 0.00008 0.00079 0.00068 1.88084 A23 1.88210 -0.00003 0.00025 0.00106 0.00153 1.88363 A24 1.90100 0.00003 -0.00033 0.00073 0.00030 1.90130 A25 1.98124 0.00000 0.00027 -0.00166 -0.00143 1.97981 A26 1.89589 -0.00000 -0.00001 0.00405 0.00417 1.90005 A27 1.92170 0.00001 -0.00028 -0.00480 -0.00511 1.91659 A28 1.90962 0.00011 -0.00080 0.02213 0.02107 1.93069 A29 1.96365 -0.00006 0.00046 -0.00893 -0.00836 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D142 -0.51857 -0.00009 0.00874 -0.03277 -0.02408 -0.54265 D143 -2.65951 -0.00009 0.00787 -0.00825 -0.00034 -2.65984 D144 1.51947 -0.00003 0.00966 -0.01527 -0.00560 1.51387 D145 -3.11147 0.00006 0.14883 0.07239 0.22094 -2.89053 D146 1.08147 0.00175 0.19862 0.17443 0.33266 1.41413 D147 -1.03291 -0.00138 0.16964 0.16499 0.36949 -0.66342 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 2.441306 0.001800 NO RMS Displacement 0.298220 0.001200 NO Predicted change in Energy=-5.184518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106690 -0.151277 0.598719 2 6 0 0.788432 1.322403 -1.285530 3 6 0 3.370702 -0.690313 -0.206319 4 6 0 -0.766483 0.504211 0.508456 5 6 0 0.277139 0.870536 1.568790 6 6 0 1.662916 0.816450 0.901975 7 6 0 1.994138 -0.619770 0.455088 8 6 0 0.897733 -0.993068 -0.553724 9 6 0 -0.488703 -0.939101 0.091541 10 6 0 -1.565043 -1.469936 -0.833297 11 6 0 -0.610868 1.485568 -0.658371 12 7 0 -2.875162 -1.118040 -0.281706 13 7 0 -2.105295 0.574770 1.075454 14 7 0 -4.355680 0.074867 1.009311 15 8 0 1.736792 1.648348 -0.228755 16 8 0 0.967379 -0.097128 -1.630684 17 8 0 1.004139 2.027439 -2.327723 18 8 0 -0.051242 2.146263 2.079580 19 8 0 1.969505 -1.516202 1.548130 20 8 0 -1.481106 -2.864414 -0.891737 21 8 0 -1.600771 1.270539 -1.635831 22 8 0 4.390910 -0.549977 0.771478 23 1 0 3.460903 0.048128 -1.004503 24 1 0 3.488971 -1.686503 -0.635291 25 1 0 0.242196 0.130956 2.370405 26 1 0 2.407583 1.174356 1.617147 27 1 0 1.080328 -1.994551 -0.947554 28 1 0 -0.495767 -1.573074 0.979832 29 1 0 -1.470720 -1.032487 -1.827002 30 1 0 -0.668870 2.505002 -0.270066 31 1 0 -3.664866 -1.602550 -0.672055 32 1 0 -2.300046 1.354071 1.682726 33 1 0 -4.561269 0.813384 1.655319 34 1 0 -5.114664 -0.505302 0.705397 35 1 0 0.493852 2.326047 2.845252 36 1 0 2.841075 -1.467368 1.952483 37 1 0 -1.538262 -3.150142 -1.802492 38 1 0 -1.182682 1.573326 -2.451857 39 1 0 4.598146 0.378272 0.874905 40 1 0 2.793529 2.232191 -2.800213 41 6 0 3.685704 2.111926 -3.448625 42 17 0 3.701396 3.483172 -4.587192 43 17 0 3.431767 0.558068 -4.279617 44 17 0 5.178610 2.140193 -2.467128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.571006 0.000000 3 C 6.549447 3.447295 0.000000 4 C 2.431950 2.511092 4.365099 0.000000 5 C 3.665438 2.934748 3.893250 1.532204 0.000000 6 C 4.876229 2.409541 2.532821 2.480793 1.538813 7 C 5.124311 2.873241 1.528844 2.981142 2.531685 8 C 4.251135 2.430821 2.515537 2.477839 2.891924 9 C 2.780604 2.939693 3.878868 1.527786 2.458366 10 C 2.483185 3.679744 5.036118 2.516993 3.826416 11 C 3.238621 1.542073 4.559793 1.532567 2.475291 12 N 1.327925 4.515013 6.260946 2.775352 4.161222 13 N 1.325599 3.808786 5.764540 1.455638 2.450887 14 N 1.334055 5.769274 7.858768 3.649319 4.733827 15 O 5.232846 1.456845 2.852981 2.849371 2.442693 16 O 4.644482 1.471809 2.855984 2.818476 3.413128 17 O 5.496343 1.276626 4.181764 3.674131 4.129137 18 O 4.099684 3.564794 4.998119 2.382507 1.412876 19 O 5.341550 4.181176 2.392391 3.556490 2.925927 20 O 3.496441 4.778631 5.360648 3.717373 4.805775 21 O 3.046730 2.415304 5.532088 2.425131 3.735793 22 O 7.510181 4.551367 1.420072 5.270598 4.424554 23 H 6.763384 2.974030 1.091115 4.513076 4.175470 24 H 6.883492 4.095027 1.091054 4.921004 4.659645 25 H 3.799153 3.883784 4.135401 2.150257 1.091231 26 H 5.762093 3.327025 2.780219 3.428263 2.152542 27 H 4.829052 3.346881 2.737933 3.431397 3.896899 28 H 2.997278 3.894203 4.139541 2.147230 2.629731 29 H 3.055659 3.307940 5.116939 2.883011 4.267073 30 H 3.708581 2.133878 5.150946 2.149137 2.635869 31 H 2.008139 5.363167 7.109733 3.772621 5.164973 32 H 2.022824 4.283718 6.317071 2.110210 2.624628 33 H 2.040287 6.125927 8.285105 3.976340 4.839519 34 H 2.041733 6.492368 8.536211 4.468174 5.631156 35 H 4.914056 4.261154 5.165925 3.219961 1.948033 36 H 6.240247 4.741402 2.354728 4.357386 3.490957 37 H 4.149575 5.067979 5.718081 4.392086 5.552214 38 H 3.997759 2.304034 5.558760 3.174851 4.334812 39 H 7.727949 4.480266 1.953852 5.378605 4.403964 40 H 7.214308 2.672526 3.949994 5.158187 5.222501 41 C 8.224336 3.700880 4.297013 6.169701 6.191431 42 Cl 9.298006 4.904616 6.059652 7.402822 7.513156 43 Cl 8.188574 4.066446 4.260744 6.368190 6.652306 44 Cl 9.126689 4.619375 4.048649 6.846508 6.474959 6 7 8 9 10 6 C 0.000000 7 C 1.540176 0.000000 8 C 2.445183 1.535955 0.000000 9 C 2.892789 2.529552 1.530191 0.000000 10 C 4.319542 3.879495 2.524050 1.515130 0.000000 11 C 2.837692 3.529631 2.903526 2.540928 3.110635 12 N 5.073215 4.949870 3.784752 2.422090 1.464410 13 N 3.779936 4.314757 3.759058 2.423481 2.848864 14 N 6.065061 6.411698 5.584077 4.101701 3.683650 15 O 1.405725 2.382903 2.790466 3.427872 4.581623 16 O 2.780784 2.382821 1.402641 2.407312 2.988911 17 O 3.511614 3.966340 3.504548 4.108744 4.589732 18 O 2.468500 3.804404 4.205977 3.696369 4.883988 19 O 2.439831 1.413838 2.416641 2.915044 4.262201 20 O 5.162464 4.350825 3.045499 2.378766 1.398224 21 O 4.159125 4.568214 3.540818 3.017121 2.855790 22 O 3.053867 2.418572 3.762283 4.942100 6.236585 23 H 2.730886 2.174373 2.803058 4.216079 5.252995 24 H 3.458676 2.135737 2.683658 4.112029 5.062526 25 H 2.155141 2.702097 3.200576 2.621537 4.011567 26 H 1.092747 2.177201 3.419072 3.896492 5.364579 27 H 3.414951 2.166212 1.091518 2.157672 2.699307 28 H 3.221149 2.717309 2.151754 1.091344 2.107469 29 H 4.548138 4.169353 2.689304 2.157287 1.089820 30 H 3.108395 4.169132 3.843332 3.467718 4.113452 31 H 6.059240 5.853258 4.604648 3.333355 2.110176 32 H 4.074761 4.882946 4.553742 3.327382 3.853001 33 H 6.269610 6.816732 6.159857 4.701319 4.514879 34 H 6.908058 7.114128 6.162161 4.686632 3.987219 35 H 2.724320 4.079410 4.767881 4.382868 5.672765 36 H 2.776229 1.917790 3.206652 3.850920 5.212911 37 H 5.770229 4.896662 3.485178 3.094776 1.939884 38 H 4.463013 4.832410 3.810173 3.641809 3.468052 39 H 2.967879 2.820140 4.196976 5.312735 6.657230 40 H 4.121748 4.401102 4.363834 5.402997 6.047450 41 C 4.969673 5.055941 5.078801 6.266356 6.873137 42 Cl 6.434109 6.721120 6.645758 7.681404 8.146188 43 Cl 5.481285 5.086404 4.765462 6.059589 6.399846 44 Cl 5.046113 5.128119 5.639534 6.938824 7.821719 11 12 13 14 15 11 C 0.000000 12 N 3.470977 0.000000 13 N 2.463536 2.302213 0.000000 14 N 4.335304 2.298192 2.306190 0.000000 15 O 2.392190 5.378273 4.197042 6.413023 0.000000 16 O 2.437454 4.198467 4.149211 5.944250 2.367295 17 O 2.385081 5.397147 4.833264 6.608782 2.255251 18 O 2.871598 4.919947 2.774346 4.895340 2.961992 19 O 4.531842 5.193999 4.604300 6.544447 3.636736 20 O 4.442310 2.316323 4.010915 4.529518 5.582063 21 O 1.407685 3.027050 2.844241 4.001991 3.641694 22 O 5.586206 7.363946 6.599859 8.772105 3.588515 23 H 4.331901 6.482909 5.965411 8.071873 2.476903 24 H 5.183749 6.399247 6.271828 8.206443 3.789015 25 H 3.425810 4.279206 2.717458 4.795434 3.360346 26 H 3.792872 6.063672 4.584648 6.878959 2.020392 27 H 3.880077 4.105791 4.565322 6.136937 3.770719 28 H 3.471635 2.731310 2.685696 4.197083 4.101532 29 H 2.906140 2.089908 3.377901 4.194508 4.475422 30 H 1.092424 4.241968 2.756725 4.597274 2.553972 31 H 4.343220 1.005363 3.197933 2.473448 6.320028 32 H 2.889870 3.209530 1.006984 2.513062 4.476206 33 H 4.627165 3.213319 2.534756 1.002497 6.626648 34 H 5.109561 2.522933 3.218665 1.002505 7.242465 35 H 3.768578 5.743680 3.599267 5.653004 3.384331 36 H 5.239494 6.147275 5.422737 7.420333 3.960420 37 H 4.864040 2.868715 4.741210 5.122964 6.018981 38 H 1.884481 3.849350 3.780245 4.928791 3.670305 39 H 5.541738 7.708893 6.709318 8.959973 3.319413 40 H 4.090826 7.049892 6.462686 8.383180 2.840768 41 C 5.161237 7.969129 7.507716 9.417359 3.792192 42 Cl 6.166172 9.108209 8.616380 10.385271 5.120763 43 Cl 5.506049 7.653102 7.702994 9.426058 4.524503 44 Cl 6.100672 8.958538 8.249588 10.356345 4.135014 16 17 18 19 20 16 O 0.000000 17 O 2.236291 0.000000 18 O 4.453813 4.533461 0.000000 19 O 3.622552 5.339621 4.216575 0.000000 20 O 3.768155 5.671748 5.998344 4.435915 0.000000 21 O 2.909628 2.799495 4.119735 5.536281 4.203074 22 O 4.206664 5.264821 5.358503 2.720291 6.527134 23 H 2.575047 3.421150 5.123368 3.344747 5.737514 24 H 3.142507 4.778293 5.881644 2.665541 5.114187 25 H 4.072668 5.123438 2.057219 2.524453 4.752218 26 H 3.773495 4.273102 2.684077 2.726862 6.142318 27 H 2.019811 4.252890 5.252650 2.692191 2.705683 28 H 3.336766 5.114033 3.903911 2.530565 2.478149 29 H 2.618733 3.967215 5.232662 4.843618 2.056887 30 H 3.361498 2.694620 2.455809 5.141687 5.465970 31 H 4.964167 6.141471 5.889259 6.056634 2.531673 32 H 4.874498 5.239730 2.417061 5.146421 5.009405 33 H 6.495598 6.950706 4.721960 6.934657 5.431491 34 H 6.528027 7.283842 5.878557 7.205385 4.617250 35 H 5.111752 5.206653 0.956924 4.315432 6.693761 36 H 4.269354 5.823072 4.630332 0.962040 5.359344 37 H 3.953309 5.791979 6.733025 5.118677 0.956233 38 H 2.843854 2.236921 4.705565 5.956623 4.713446 39 H 4.436941 5.088562 5.117991 3.309383 7.112899 40 H 3.182507 1.862011 5.649114 5.799789 6.920272 41 C 3.946406 2.907636 6.672855 6.409072 7.615613 42 Cl 5.388351 3.807827 7.766303 8.101565 8.989247 43 Cl 3.676865 3.444171 7.422472 6.356370 6.879493 44 Cl 4.841458 4.178319 6.929931 6.307922 8.478194 21 22 23 24 25 21 O 0.000000 22 O 6.708924 0.000000 23 H 5.245323 2.092069 0.000000 24 H 5.970817 2.020937 1.773711 0.000000 25 H 4.554679 4.498007 4.664434 4.783191 0.000000 26 H 5.163141 2.760809 3.041533 3.798341 2.518926 27 H 4.280517 4.000228 3.137343 2.448258 4.028535 28 H 4.018565 4.996974 4.713929 4.301119 2.319914 29 H 2.314603 6.429900 5.115187 5.142611 4.680374 30 H 2.063408 6.001591 4.861137 5.915214 3.665818 31 H 3.666604 8.251498 7.322011 7.154424 5.246593 32 H 3.392460 7.016029 6.489625 6.937653 2.903775 33 H 4.450304 9.098430 8.486195 8.735142 4.904113 34 H 4.580655 9.505909 8.761872 8.787220 5.645620 35 H 5.057831 5.268692 5.367767 6.097990 2.259920 36 H 6.332624 2.153687 3.380042 2.676634 3.079524 37 H 4.424263 6.967156 5.988103 5.364483 5.598991 38 H 0.965597 6.779620 5.097445 5.979193 5.231149 39 H 6.747334 0.956708 2.221372 2.788235 4.612156 40 H 4.646551 4.800944 2.905184 4.530639 6.136757 41 C 5.651635 5.039079 3.206794 4.730921 7.045786 42 Cl 6.459044 6.742186 4.969207 6.510621 8.462362 43 Cl 5.729193 5.259399 3.314703 4.280477 7.387731 44 Cl 6.885301 4.283230 3.076772 4.566630 7.197704 26 27 28 29 30 26 H 0.000000 27 H 4.287338 0.000000 28 H 4.047714 2.525180 0.000000 29 H 5.636803 2.864758 3.020113 0.000000 30 H 3.846656 4.874901 4.268831 3.947257 0.000000 31 H 7.058774 4.769321 3.573904 2.544238 5.099957 32 H 4.711515 5.436779 3.509653 4.324538 2.792629 33 H 6.978299 6.818142 4.762328 5.008522 4.660412 34 H 7.761234 6.582404 4.748649 4.468702 5.456972 35 H 2.548922 5.779005 4.434218 6.080235 3.330039 36 H 2.697975 3.433420 3.477317 5.750235 5.747970 37 H 6.779742 2.987193 3.363817 2.118873 5.923244 38 H 5.441137 4.484851 4.706185 2.695120 2.427392 39 H 2.446065 4.618083 5.455887 6.791294 5.794428 40 H 4.558622 4.922677 6.291920 5.457938 4.297008 41 C 5.307982 5.468683 7.118649 6.253455 5.405558 42 Cl 6.745250 7.079718 8.612407 7.400041 6.220419 43 Cl 6.016692 4.811213 6.901383 5.707851 6.056589 44 Cl 5.029188 6.016737 7.607131 7.395218 6.257251 31 32 33 34 35 31 H 0.000000 32 H 4.018623 0.000000 33 H 3.472311 2.325128 0.000000 34 H 2.281062 3.512053 1.716837 0.000000 35 H 6.715673 3.178376 5.409098 6.637091 0.000000 36 H 7.016676 5.870640 7.751440 8.110153 4.549339 37 H 2.862756 5.745867 6.066676 5.106402 7.464560 38 H 4.406259 4.288514 5.372267 5.454304 5.606846 39 H 8.636788 7.013545 9.202893 9.754389 4.951901 40 H 7.806738 6.841955 8.715379 9.073185 6.096606 41 C 8.691234 7.920499 9.785142 10.077314 7.060216 42 Cl 9.770090 8.936568 10.694313 11.029158 8.177316 43 Cl 8.248937 8.308841 9.958778 9.951010 7.907013 44 Cl 9.769211 8.588922 10.659279 11.091215 7.085399 36 37 38 39 40 36 H 0.000000 37 H 6.009173 0.000000 38 H 6.695869 4.781136 0.000000 39 H 2.766742 7.567936 6.775948 0.000000 40 H 6.023049 6.980643 4.045456 4.494458 0.000000 41 C 6.534272 7.595324 4.998482 4.746685 1.109449 42 Cl 8.247142 8.899968 5.662277 6.346579 2.362725 43 Cl 6.579542 6.677437 5.066024 5.287898 2.323504 44 Cl 6.165349 8.575883 6.386518 3.822367 2.409984 41 42 43 44 41 C 0.000000 42 Cl 1.782385 0.000000 43 Cl 1.780311 2.953563 0.000000 44 Cl 1.786870 2.912117 2.973163 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.354684 -1.072228 0.245646 2 6 0 -0.191882 -0.671437 0.495050 3 6 0 -1.109664 2.370736 -0.841628 4 6 0 2.219171 0.001389 0.694324 5 6 0 1.798750 1.242852 1.487837 6 6 0 0.361505 1.601779 1.071367 7 6 0 0.312344 2.007280 -0.413657 8 6 0 0.803464 0.774236 -1.186677 9 6 0 2.230414 0.399497 -0.780638 10 6 0 2.796299 -0.703198 -1.652106 11 6 0 1.202615 -1.107127 0.988550 12 7 0 4.022519 -1.210279 -1.032632 13 7 0 3.563133 -0.407569 1.075639 14 7 0 5.499335 -1.597974 0.685039 15 8 0 -0.524793 0.526194 1.254820 16 8 0 -0.072085 -0.288918 -0.921125 17 8 0 -1.108806 -1.552896 0.604840 18 8 0 1.927364 0.944222 2.862791 19 8 0 1.159841 3.108717 -0.673503 20 8 0 3.129523 -0.180182 -2.905280 21 8 0 1.574782 -2.313331 0.365543 22 8 0 -1.483053 3.622670 -0.284990 23 1 0 -1.812665 1.578039 -0.580951 24 1 0 -1.113829 2.500807 -1.924893 25 1 0 2.459258 2.071034 1.225863 26 1 0 0.010850 2.422204 1.702270 27 1 0 0.766758 0.969442 -2.259971 28 1 0 2.879529 1.267310 -0.909412 29 1 0 2.084317 -1.522557 -1.749271 30 1 0 1.130493 -1.239426 2.070532 31 1 0 4.612307 -1.777312 -1.616909 32 1 0 3.785806 -0.374606 2.057142 33 1 0 5.762862 -1.528524 1.649783 34 1 0 6.137435 -2.049478 0.057353 35 1 0 1.818123 1.748992 3.368869 36 1 0 0.645542 3.895142 -0.467221 37 1 0 2.804743 -0.762059 -3.591078 38 1 0 0.732760 -2.764353 0.224282 39 1 0 -1.884578 3.476069 0.570917 40 1 0 -2.853557 -0.912024 0.494326 41 6 0 -3.862940 -0.806647 0.046086 42 17 0 -4.872718 -2.121545 0.700520 43 17 0 -3.597391 -0.978624 -1.705889 44 17 0 -4.581174 0.768256 0.489625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2891599 0.1073443 0.0988748 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3380.1842505362 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3380.1390421407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68805 LenP2D= 141156. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.56D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.986187 0.165355 -0.009443 -0.001889 Ang= 19.07 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26302563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2961 2918. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2955. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2961 2918. Error on total polarization charges = 0.01147 SCF Done: E(RwB97XD) = -2614.93631182 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68805 LenP2D= 141156. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109769 0.000048956 -0.001728640 2 6 0.008512376 0.002541293 -0.006662881 3 6 -0.000203382 -0.000963773 -0.001597631 4 6 0.001196894 0.000103109 0.000395605 5 6 -0.000334263 -0.000667165 0.000029654 6 6 -0.000073228 -0.000095410 -0.001105411 7 6 -0.001729220 -0.000571384 0.001698983 8 6 0.001041548 -0.000555525 0.000765206 9 6 0.001711288 0.000185818 0.000263888 10 6 -0.000185679 -0.001858256 -0.001362417 11 6 0.001187205 -0.001956429 0.000687655 12 7 0.000009425 -0.000916889 0.000047436 13 7 -0.000608249 0.000361316 0.001036217 14 7 0.000159391 0.000757707 0.000770974 15 8 0.000804781 0.002118575 0.002229939 16 8 0.000695156 -0.001082903 0.000589505 17 8 -0.009327507 0.004885480 0.001133226 18 8 -0.000173499 0.000714047 -0.000600672 19 8 -0.002569087 -0.000449256 -0.000562025 20 8 -0.000381878 -0.001571379 0.000321826 21 8 0.000352522 0.003669520 -0.000592971 22 8 0.000194702 0.000287270 -0.000390642 23 1 0.000242371 -0.001600766 0.002723016 24 1 0.000189918 0.000047987 -0.000276294 25 1 0.000040404 -0.001100269 0.000095486 26 1 -0.000031546 0.000043012 0.000529860 27 1 -0.000118235 -0.000296639 0.000690849 28 1 0.000009232 0.000091302 0.000649743 29 1 -0.000555137 -0.000619825 0.001753511 30 1 -0.000515370 0.000043091 -0.000203223 31 1 0.000058702 -0.000100727 0.000020200 32 1 -0.000313672 -0.000282541 0.000275020 33 1 0.000063622 0.000152189 0.000031844 34 1 0.000193198 -0.000045974 0.000187596 35 1 0.000025631 0.000014001 0.000036851 36 1 0.000126079 0.000193142 0.000089883 37 1 -0.000040192 0.000145194 -0.000022646 38 1 -0.000342407 0.000056686 -0.000592740 39 1 -0.000021509 0.000267674 -0.000243777 40 1 0.005909145 -0.001857419 -0.002936373 41 6 -0.007702703 0.003425902 0.005021099 42 17 0.000414294 -0.005467819 0.000285625 43 17 0.007756971 0.005998574 0.000705682 44 17 -0.005777860 -0.004091495 -0.004188037 ------------------------------------------------------------------- Cartesian Forces: Max 0.009327507 RMS 0.002242610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014845421 RMS 0.001912143 Search for a local minimum. Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 14 15 13 DE= 3.92D-03 DEPred=-5.18D-04 R=-7.57D+00 Trust test=-7.57D+00 RLast= 5.34D-01 DXMaxT set to 9.30D-02 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00414 0.00722 0.00930 0.01160 Eigenvalues --- 0.01252 0.01332 0.01390 0.01471 0.01504 Eigenvalues --- 0.01522 0.01551 0.01614 0.01678 0.01711 Eigenvalues --- 0.01832 0.02128 0.02291 0.02549 0.02571 Eigenvalues --- 0.02606 0.02731 0.03007 0.03185 0.03583 Eigenvalues --- 0.03855 0.04298 0.04598 0.04780 0.04935 Eigenvalues --- 0.05018 0.05044 0.05175 0.05378 0.05504 Eigenvalues --- 0.05655 0.05682 0.05936 0.05993 0.06046 Eigenvalues --- 0.06177 0.06541 0.06684 0.06936 0.07053 Eigenvalues --- 0.07512 0.07751 0.08016 0.08558 0.08886 Eigenvalues --- 0.09465 0.10400 0.10806 0.11324 0.11380 Eigenvalues --- 0.11682 0.12052 0.13080 0.13823 0.13946 Eigenvalues --- 0.14283 0.14644 0.15437 0.15899 0.15956 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16161 0.16235 0.17943 0.19059 0.20855 Eigenvalues --- 0.22013 0.22118 0.22557 0.23192 0.24592 Eigenvalues --- 0.25041 0.25841 0.26253 0.26381 0.26674 Eigenvalues --- 0.27397 0.28625 0.29066 0.29312 0.29608 Eigenvalues --- 0.29943 0.30248 0.31123 0.33185 0.33776 Eigenvalues --- 0.34149 0.34374 0.34534 0.34574 0.34616 Eigenvalues --- 0.34641 0.34725 0.35276 0.35383 0.36908 Eigenvalues --- 0.39001 0.42271 0.43242 0.43348 0.43552 Eigenvalues --- 0.44498 0.45743 0.46447 0.46756 0.47289 Eigenvalues --- 0.47298 0.53726 0.54975 0.55307 0.56138 Eigenvalues --- 0.56178 0.56284 0.58391 0.59141 0.66311 Eigenvalues --- 0.79454 RFO step: Lambda=-5.73809173D-04 EMin= 4.85437069D-05 Quartic linear search produced a step of -0.89444. Maximum step size ( 0.093) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.12188084 RMS(Int)= 0.01352113 Iteration 2 RMS(Cart)= 0.07072821 RMS(Int)= 0.00309126 Iteration 3 RMS(Cart)= 0.00455991 RMS(Int)= 0.00030424 Iteration 4 RMS(Cart)= 0.00001216 RMS(Int)= 0.00030416 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00030416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50942 0.00097 0.00054 -0.00002 0.00051 2.50993 R2 2.50502 -0.00015 -0.00101 -0.00005 -0.00107 2.50395 R3 2.52100 0.00006 0.00077 -0.00000 0.00077 2.52176 R4 2.91410 0.00020 0.00559 0.00043 0.00602 2.92012 R5 2.75304 0.00297 0.01267 0.00223 0.01491 2.76795 R6 2.78132 0.00465 0.01059 0.00403 0.01463 2.79595 R7 2.41247 0.00013 -0.00297 -0.00302 -0.00598 2.40649 R8 2.88910 0.00028 -0.00421 0.00010 -0.00413 2.88497 R9 2.68355 -0.00026 0.00102 -0.00005 0.00097 2.68452 R10 2.06191 -0.00305 -0.00795 0.00014 -0.00781 2.05409 R11 2.06179 0.00008 -0.00014 -0.00010 -0.00024 2.06155 R12 2.89545 -0.00182 -0.00168 -0.00010 -0.00179 2.89365 R13 2.88710 0.00075 0.00049 -0.00012 0.00036 2.88746 R14 2.89613 0.00235 -0.00863 0.00017 -0.00846 2.88767 R15 2.75076 0.00034 0.00118 0.00034 0.00152 2.75228 R16 2.90794 -0.00099 0.00108 -0.00009 0.00099 2.90892 R17 2.66995 0.00049 0.00136 0.00016 0.00152 2.67147 R18 2.06213 0.00082 0.00080 -0.00002 0.00079 2.06291 R19 2.91051 0.00062 0.00436 0.00022 0.00455 2.91506 R20 2.65644 0.00217 0.00587 -0.00144 0.00443 2.66087 R21 2.06499 0.00034 0.00095 0.00022 0.00117 2.06617 R22 2.90253 -0.00226 -0.00605 0.00020 -0.00582 2.89671 R23 2.67177 -0.00016 0.00075 0.00021 0.00096 2.67273 R24 2.89164 -0.00021 0.00054 0.00005 0.00059 2.89223 R25 2.65061 0.00435 0.00699 -0.00084 0.00615 2.65676 R26 2.06267 0.00000 -0.00011 0.00017 0.00006 2.06273 R27 2.86318 0.00188 0.00348 -0.00025 0.00323 2.86641 R28 2.06234 0.00048 0.00011 -0.00000 0.00010 2.06245 R29 2.76733 0.00027 0.00179 -0.00002 0.00178 2.76911 R30 2.64226 0.00139 0.00098 0.00000 0.00098 2.64324 R31 2.05946 -0.00189 -0.00254 0.00004 -0.00250 2.05696 R32 2.66014 0.00025 0.00080 0.00023 0.00103 2.66117 R33 2.06438 -0.00000 -0.00016 -0.00008 -0.00024 2.06414 R34 1.89986 -0.00000 -0.00010 -0.00001 -0.00011 1.89975 R35 1.90292 0.00001 -0.00015 0.00001 -0.00014 1.90278 R36 1.89444 0.00012 0.00008 -0.00004 0.00004 1.89448 R37 1.89446 -0.00017 -0.00021 0.00004 -0.00017 1.89429 R38 3.51869 0.00075 -0.01522 0.08196 0.06673 3.58542 R39 1.80832 0.00005 0.00010 0.00003 0.00012 1.80845 R40 1.81799 0.00016 0.00044 0.00016 0.00060 1.81859 R41 1.80702 -0.00002 0.00027 0.00002 0.00029 1.80731 R42 1.82471 0.00037 0.00308 -0.00004 0.00304 1.82775 R43 1.80792 0.00023 0.00011 0.00014 0.00025 1.80817 R44 2.09655 -0.00532 -0.01146 -0.00495 -0.01641 2.08015 R45 3.36822 -0.00438 -0.02065 0.00229 -0.01835 3.34986 R46 3.36430 -0.00668 -0.00811 -0.00379 -0.01191 3.35239 R47 3.37669 -0.00719 -0.02745 -0.00116 -0.02860 3.34809 A1 2.10073 0.00076 0.00291 0.00005 0.00296 2.10369 A2 2.08370 0.00136 0.00436 0.00013 0.00449 2.08819 A3 2.09870 -0.00213 -0.00738 -0.00019 -0.00757 2.09113 A4 1.84628 -0.00077 -0.00081 -0.00121 -0.00209 1.84419 A5 1.88363 -0.00087 0.00354 -0.00156 0.00196 1.88559 A6 2.01186 -0.00488 -0.04153 0.00449 -0.03709 1.97478 A7 1.88257 -0.00077 -0.01593 -0.00113 -0.01701 1.86557 A8 1.93759 0.00308 0.03066 -0.00072 0.02998 1.96757 A9 1.89722 0.00416 0.02344 -0.00022 0.02327 1.92049 A10 1.92242 0.00081 0.00124 0.00037 0.00161 1.92403 A11 1.93872 -0.00005 -0.00547 -0.00008 -0.00555 1.93318 A12 1.88581 0.00019 0.00678 0.00040 0.00718 1.89299 A13 1.95781 -0.00094 -0.00807 -0.00056 -0.00862 1.94919 A14 1.85780 -0.00005 0.00411 -0.00002 0.00409 1.86188 A15 1.89796 0.00007 0.00235 -0.00008 0.00227 1.90022 A16 1.86593 -0.00056 0.00642 -0.00054 0.00591 1.87184 A17 1.88034 -0.00015 -0.01374 0.00082 -0.01293 1.86741 A18 1.92337 -0.00015 -0.00293 -0.00018 -0.00311 1.92025 A19 1.95919 0.00134 0.00500 0.00022 0.00520 1.96439 A20 1.89580 -0.00058 0.00131 -0.00025 0.00107 1.89687 A21 1.93790 0.00006 0.00375 -0.00008 0.00368 1.94157 A22 1.88084 0.00082 -0.00050 -0.00013 -0.00062 1.88023 A23 1.88363 -0.00016 -0.00102 0.00003 -0.00102 1.88261 A24 1.90130 -0.00068 -0.00072 0.00022 -0.00048 1.90081 A25 1.97981 -0.00040 0.00166 -0.00013 0.00153 1.98134 A26 1.90005 -0.00024 -0.00374 0.00019 -0.00356 1.89649 A27 1.91659 0.00063 0.00419 -0.00017 0.00403 1.92061 A28 1.93069 -0.00154 -0.01996 0.00084 -0.01909 1.91160 A29 1.95529 -0.00035 0.00811 -0.00011 0.00797 1.96326 A30 1.89502 -0.00012 -0.00447 -0.00027 -0.00472 1.89030 A31 1.88300 0.00200 0.01925 -0.00073 0.01852 1.90151 A32 1.92705 0.00040 0.00030 0.00002 0.00031 1.92736 A33 1.87213 -0.00034 -0.00282 0.00024 -0.00258 1.86956 A34 1.94141 0.00009 0.00724 -0.00081 0.00639 1.94780 A35 1.92556 -0.00053 0.00740 -0.00133 0.00608 1.93164 A36 1.89747 0.00051 -0.00260 0.00057 -0.00201 1.89545 A37 1.83765 0.00073 0.00047 0.00004 0.00060 1.83825 A38 1.94248 0.00008 0.00101 -0.00001 0.00101 1.94348 A39 1.91903 -0.00093 -0.01370 0.00152 -0.01222 1.90681 A40 1.94038 -0.00091 -0.02405 0.00080 -0.02321 1.91717 A41 1.88979 0.00089 0.01250 -0.00037 0.01213 1.90192 A42 1.91831 -0.00036 -0.00208 -0.00013 -0.00222 1.91609 A43 1.92435 0.00029 0.01523 -0.00020 0.01499 1.93934 A44 1.91355 -0.00061 -0.00289 -0.00052 -0.00339 1.91016 A45 1.87625 0.00077 0.00208 0.00040 0.00249 1.87874 A46 1.88928 -0.00043 -0.00250 0.00010 -0.00237 1.88691 A47 1.94808 0.00091 0.00795 -0.00027 0.00768 1.95575 A48 1.90234 -0.00017 -0.00654 0.00024 -0.00628 1.89605 A49 1.95401 0.00043 0.01066 -0.00060 0.01006 1.96407 A50 1.90563 0.00023 -0.00587 0.00015 -0.00573 1.89990 A51 1.86367 -0.00099 -0.00457 0.00041 -0.00417 1.85950 A52 1.89805 -0.00047 0.00060 0.00004 0.00066 1.89870 A53 1.90952 0.00058 0.00173 0.00024 0.00196 1.91148 A54 1.93313 0.00006 0.00041 -0.00045 -0.00004 1.93309 A55 1.88505 -0.00010 0.00043 0.00027 0.00069 1.88574 A56 1.90119 -0.00014 -0.00587 -0.00026 -0.00613 1.89507 A57 1.93587 0.00005 0.00261 0.00017 0.00278 1.93865 A58 1.91137 0.00055 0.01291 0.00073 0.01367 1.92503 A59 1.91723 -0.00066 -0.00498 -0.00041 -0.00538 1.91184 A60 1.86657 -0.00005 -0.00492 -0.00006 -0.00498 1.86159 A61 1.93847 0.00165 0.01426 -0.00057 0.01369 1.95217 A62 1.89815 -0.00038 -0.00751 0.00022 -0.00731 1.89084 A63 1.93053 -0.00117 -0.01055 0.00013 -0.01042 1.92011 A64 2.19033 -0.00031 -0.00124 -0.00023 -0.00148 2.18885 A65 2.06159 0.00025 -0.00006 -0.00023 -0.00030 2.06129 A66 2.02715 0.00006 0.00037 0.00010 0.00046 2.02761 A67 2.12723 0.00018 0.00215 -0.00026 0.00189 2.12913 A68 2.08823 -0.00020 -0.00365 -0.00038 -0.00402 2.08421 A69 2.03789 0.00012 0.00398 0.00032 0.00430 2.04220 A70 2.11205 -0.00009 -0.00276 -0.00042 -0.00319 2.10886 A71 2.11461 -0.00000 0.00130 0.00033 0.00162 2.11623 A72 2.05604 0.00009 0.00181 0.00019 0.00199 2.05802 A73 2.00079 -0.00033 -0.00761 0.00157 -0.00599 1.99480 A74 2.01525 -0.00016 0.00059 0.00049 0.00113 2.01638 A75 2.01558 -0.00386 -0.12827 -0.03903 -0.16727 1.84831 A76 1.90341 0.00001 -0.00123 -0.00007 -0.00130 1.90212 A77 1.85144 -0.00019 -0.00113 -0.00024 -0.00137 1.85007 A78 1.91158 -0.00027 -0.00129 0.00004 -0.00125 1.91033 A79 1.80743 0.00104 -0.00425 -0.00056 -0.00481 1.80263 A80 1.90280 -0.00044 -0.00156 -0.00091 -0.00247 1.90033 A81 1.87237 0.00529 0.00074 -0.00068 0.00127 1.87364 A82 1.82628 0.01485 0.06153 0.00179 0.06215 1.88843 A83 1.92743 -0.00186 -0.00752 0.00196 -0.00567 1.92177 A84 1.95472 -0.00698 -0.02633 -0.00250 -0.02867 1.92605 A85 1.90853 0.00200 0.01483 -0.00010 0.01661 1.92514 A86 1.97074 -0.01201 -0.04070 -0.00035 -0.04301 1.92773 A87 3.22099 0.00029 0.04904 0.00672 0.05461 3.27560 A88 2.71469 0.01076 0.22151 0.00942 0.23028 2.94497 D1 -0.02429 -0.00048 -0.01848 -0.00201 -0.02049 -0.04478 D2 -3.06451 -0.00059 -0.00776 0.00239 -0.00537 -3.06988 D3 3.12831 0.00027 -0.01013 -0.00135 -0.01149 3.11682 D4 0.08809 0.00015 0.00059 0.00305 0.00364 0.09173 D5 0.17966 0.00075 0.01206 0.00194 0.01400 0.19365 D6 3.05283 0.00121 0.02384 0.00057 0.02440 3.07723 D7 -2.97304 0.00002 0.00377 0.00128 0.00505 -2.96799 D8 -0.09987 0.00048 0.01555 -0.00009 0.01545 -0.08441 D9 -3.11418 -0.00031 0.01149 0.00282 0.01431 -3.09986 D10 0.06167 -0.00019 -0.00571 -0.00080 -0.00651 0.05516 D11 0.03841 0.00041 0.01971 0.00347 0.02318 0.06159 D12 -3.06893 0.00053 0.00251 -0.00014 0.00236 -3.06657 D13 -1.07215 0.00069 -0.00126 0.00196 0.00067 -1.07148 D14 3.07766 -0.00130 -0.02436 0.00247 -0.02193 3.05574 D15 0.98183 0.00051 -0.00614 0.00258 -0.00360 0.97823 D16 0.93922 -0.00098 -0.01832 -0.00066 -0.01896 0.92026 D17 -1.19415 -0.00297 -0.04142 -0.00016 -0.04156 -1.23571 D18 2.99320 -0.00116 -0.02320 -0.00005 -0.02323 2.96997 D19 3.06317 0.00047 -0.01319 0.00089 -0.01226 3.05091 D20 0.92980 -0.00152 -0.03628 0.00140 -0.03486 0.89494 D21 -1.16603 0.00029 -0.01807 0.00150 -0.01653 -1.18257 D22 1.06263 -0.00041 -0.02295 -0.00073 -0.02368 1.03895 D23 -0.94946 0.00133 -0.01931 0.00218 -0.01715 -0.96660 D24 -3.02630 -0.00506 -0.05614 0.00357 -0.05261 -3.07891 D25 -1.05719 0.00081 0.03205 0.00010 0.03214 -1.02504 D26 0.93016 -0.00089 0.02498 -0.00264 0.02232 0.95249 D27 3.03255 0.00474 0.06618 -0.00429 0.06189 3.09444 D28 2.84182 -0.00119 -0.15590 0.01727 -0.13855 2.70327 D29 0.74327 0.00097 -0.14769 0.01619 -0.13148 0.61178 D30 -1.32475 -0.00250 -0.16243 0.01814 -0.14415 -1.46891 D31 1.26651 -0.00044 0.00163 -0.00266 -0.00105 1.26546 D32 -2.98400 0.00019 0.01135 -0.00392 0.00745 -2.97655 D33 -0.87834 -0.00096 -0.00262 -0.00251 -0.00513 -0.88347 D34 -0.91357 0.00022 0.01497 -0.00215 0.01280 -0.90077 D35 1.11910 0.00085 0.02470 -0.00341 0.02130 1.14040 D36 -3.05842 -0.00029 0.01072 -0.00200 0.00872 -3.04970 D37 -2.99398 0.00004 0.01111 -0.00225 0.00884 -2.98514 D38 -0.96131 0.00067 0.02084 -0.00352 0.01734 -0.94397 D39 1.14435 -0.00047 0.00686 -0.00211 0.00476 1.14911 D40 -1.56092 0.00017 -0.01172 0.00114 -0.01059 -1.57151 D41 0.60818 0.00003 -0.02364 0.00091 -0.02274 0.58544 D42 2.68204 -0.00044 -0.02276 0.00048 -0.02227 2.65977 D43 1.11148 0.00074 -0.00793 0.00089 -0.00705 1.10444 D44 -3.02744 0.00065 -0.00683 0.00067 -0.00617 -3.03361 D45 -0.94732 0.00094 -0.00281 0.00062 -0.00221 -0.94953 D46 -0.99776 -0.00045 -0.00985 0.00048 -0.00938 -1.00714 D47 1.14650 -0.00054 -0.00876 0.00027 -0.00850 1.13800 D48 -3.05657 -0.00026 -0.00473 0.00021 -0.00454 -3.06111 D49 -3.11447 -0.00035 -0.00424 0.00018 -0.00405 -3.11852 D50 -0.97021 -0.00044 -0.00315 -0.00003 -0.00317 -0.97338 D51 1.10991 -0.00015 0.00088 -0.00009 0.00079 1.11070 D52 -1.10518 -0.00041 0.00087 -0.00076 0.00012 -1.10506 D53 3.01989 -0.00125 -0.01621 0.00011 -0.01609 3.00380 D54 0.96563 -0.00047 -0.01118 -0.00038 -0.01155 0.95408 D55 0.95311 -0.00018 -0.00904 0.00002 -0.00902 0.94410 D56 -1.20500 -0.00103 -0.02612 0.00089 -0.02523 -1.23023 D57 3.02393 -0.00025 -0.02109 0.00040 -0.02069 3.00323 D58 3.10280 0.00038 0.00006 -0.00011 -0.00005 3.10275 D59 0.94468 -0.00046 -0.01701 0.00075 -0.01625 0.92843 D60 -1.10957 0.00032 -0.01198 0.00026 -0.01172 -1.12129 D61 1.09268 -0.00006 0.01061 -0.00041 0.01023 1.10290 D62 -3.06989 0.00056 0.02279 -0.00082 0.02198 -3.04791 D63 -0.94144 -0.00010 0.01365 -0.00087 0.01279 -0.92865 D64 -0.95705 -0.00005 0.00856 -0.00039 0.00817 -0.94887 D65 1.16357 0.00057 0.02074 -0.00080 0.01993 1.18350 D66 -2.99116 -0.00009 0.01160 -0.00085 0.01074 -2.98042 D67 -3.08289 -0.00030 0.00056 -0.00016 0.00040 -3.08249 D68 -0.96227 0.00032 0.01273 -0.00057 0.01216 -0.95011 D69 1.16618 -0.00034 0.00360 -0.00062 0.00297 1.16915 D70 -2.67574 0.00108 -0.00051 -0.00045 -0.00098 -2.67672 D71 0.72695 0.00067 -0.01091 0.00099 -0.00994 0.71701 D72 -0.63702 -0.00002 0.00634 -0.00135 0.00500 -0.63201 D73 2.76568 -0.00042 -0.00406 0.00009 -0.00396 2.76172 D74 1.52542 0.00132 0.01609 -0.00130 0.01479 1.54021 D75 -1.35507 0.00092 0.00569 0.00014 0.00583 -1.34925 D76 -1.12450 -0.00010 -0.00214 0.00000 -0.00219 -1.12669 D77 0.97716 0.00115 0.01387 -0.00043 0.01342 0.99059 D78 3.04152 0.00045 0.01236 -0.00038 0.01197 3.05349 D79 3.07455 -0.00021 -0.00153 0.00013 -0.00144 3.07312 D80 -1.10697 0.00104 0.01448 -0.00030 0.01418 -1.09279 D81 0.95739 0.00034 0.01297 -0.00025 0.01273 0.97011 D82 0.93511 -0.00058 -0.00530 0.00029 -0.00504 0.93007 D83 3.03677 0.00067 0.01071 -0.00014 0.01058 3.04735 D84 -1.18206 -0.00003 0.00920 -0.00008 0.00912 -1.17293 D85 2.97021 -0.00041 0.00850 0.00076 0.00926 2.97947 D86 -1.23043 0.00026 0.00819 0.00054 0.00873 -1.22170 D87 0.89984 0.00015 0.00760 0.00057 0.00817 0.90800 D88 -3.13886 0.00044 0.05061 -0.00381 0.04683 -3.09203 D89 1.05849 0.00059 0.03749 -0.00181 0.03570 1.09418 D90 -1.02010 0.00122 0.05305 -0.00365 0.04941 -0.97068 D91 1.00003 0.00052 0.04070 -0.00372 0.03698 1.03702 D92 -1.08580 0.00067 0.02758 -0.00171 0.02585 -1.05995 D93 3.11880 0.00130 0.04314 -0.00355 0.03957 -3.12482 D94 -1.04075 -0.00046 0.03258 -0.00359 0.02901 -1.01174 D95 -3.12659 -0.00031 0.01946 -0.00158 0.01788 -3.10871 D96 1.07802 0.00032 0.03502 -0.00342 0.03159 1.10961 D97 -1.04844 -0.00030 0.00896 -0.00029 0.00869 -1.03975 D98 1.08073 -0.00109 0.00233 0.00019 0.00255 1.08328 D99 -3.12634 0.00027 0.01154 -0.00005 0.01150 -3.11483 D100 3.13403 -0.00177 -0.05636 0.00377 -0.05259 3.08144 D101 -1.03270 -0.00140 -0.04452 0.00378 -0.04072 -1.07342 D102 1.01211 -0.00016 -0.03592 0.00398 -0.03192 0.98019 D103 -1.05282 -0.00152 -0.04343 0.00213 -0.04132 -1.09415 D104 1.06363 -0.00114 -0.03160 0.00213 -0.02946 1.03417 D105 3.10844 0.00010 -0.02300 0.00233 -0.02066 3.08778 D106 1.04133 -0.00148 -0.04907 0.00294 -0.04615 0.99518 D107 -3.12540 -0.00111 -0.03723 0.00295 -0.03428 3.12350 D108 -1.08059 0.00013 -0.02863 0.00315 -0.02548 -1.10607 D109 0.65734 0.00056 0.02047 -0.00342 0.01704 0.67438 D110 -1.48687 0.00004 0.01248 -0.00279 0.00972 -1.47715 D111 2.76702 -0.00034 0.01963 -0.00377 0.01584 2.78286 D112 1.11205 0.00088 0.01678 -0.00044 0.01639 1.12844 D113 -3.01659 0.00201 0.03227 -0.00112 0.03120 -2.98539 D114 -0.95667 0.00120 0.02928 -0.00088 0.02844 -0.92823 D115 -0.98404 0.00016 0.00698 -0.00037 0.00661 -0.97742 D116 1.17051 0.00129 0.02247 -0.00104 0.02143 1.19193 D117 -3.05276 0.00049 0.01948 -0.00080 0.01866 -3.03409 D118 -3.04644 -0.00058 -0.00305 -0.00042 -0.00346 -3.04990 D119 -0.89190 0.00055 0.01243 -0.00109 0.01135 -0.88055 D120 1.16802 -0.00026 0.00944 -0.00086 0.00859 1.17661 D121 -1.03661 0.00049 -0.00595 0.00000 -0.00596 -1.04257 D122 1.08972 0.00012 -0.01809 0.00063 -0.01746 1.07226 D123 -3.10829 0.00001 -0.01149 0.00013 -0.01136 -3.11965 D124 -0.80388 0.00052 0.01098 -0.00083 0.01013 -0.79375 D125 -2.85908 0.00058 0.00913 -0.00132 0.00780 -2.85128 D126 1.28483 0.00008 0.00440 -0.00139 0.00300 1.28783 D127 -2.92493 0.00012 0.00066 -0.00034 0.00032 -2.92462 D128 1.30305 0.00017 -0.00119 -0.00083 -0.00201 1.30103 D129 -0.83623 -0.00033 -0.00592 -0.00090 -0.00682 -0.84304 D130 1.27349 0.00021 0.00465 -0.00044 0.00422 1.27771 D131 -0.78171 0.00027 0.00280 -0.00092 0.00188 -0.77983 D132 -2.92099 -0.00023 -0.00193 -0.00099 -0.00292 -2.92390 D133 0.35616 -0.00046 0.00481 0.00142 0.00624 0.36240 D134 -2.88502 -0.00033 -0.00575 -0.00292 -0.00867 -2.89369 D135 2.42682 -0.00008 0.00745 0.00188 0.00933 2.43616 D136 -0.81436 0.00005 -0.00310 -0.00246 -0.00557 -0.81993 D137 -1.75231 -0.00015 0.00745 0.00209 0.00954 -1.74277 D138 1.28969 -0.00003 -0.00310 -0.00225 -0.00536 1.28433 D139 -2.33867 -0.00028 -0.01714 -0.00301 -0.02015 -2.35882 D140 1.88119 0.00002 -0.01908 -0.00335 -0.02243 1.85875 D141 -0.20103 0.00022 -0.01371 -0.00330 -0.01701 -0.21804 D142 -0.54265 0.00079 0.03360 0.00210 0.03571 -0.50695 D143 -2.65984 -0.00055 0.01116 0.00184 0.01299 -2.64686 D144 1.51387 -0.00038 0.01834 0.00185 0.02018 1.53405 D145 -2.89053 -0.00031 0.00770 0.05973 0.06888 -2.82165 D146 1.41413 -0.00048 -0.02353 0.06178 0.04004 1.45417 D147 -0.66342 0.00058 -0.09645 0.06760 -0.03179 -0.69521 Item Value Threshold Converged? Maximum Force 0.014845 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 1.479933 0.001800 NO RMS Displacement 0.188150 0.001200 NO Predicted change in Energy=-2.669793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092915 -0.125211 0.667570 2 6 0 0.742604 1.243427 -1.444178 3 6 0 3.341614 -0.824384 -0.286697 4 6 0 -0.752670 0.504552 0.447714 5 6 0 0.331852 0.915284 1.447643 6 6 0 1.691370 0.813064 0.732933 7 6 0 1.970529 -0.658488 0.363916 8 6 0 0.856614 -1.049241 -0.613943 9 6 0 -0.502659 -0.958191 0.083573 10 6 0 -1.626364 -1.536424 -0.755316 11 6 0 -0.627119 1.437789 -0.755766 12 7 0 -2.907753 -1.146835 -0.160747 13 7 0 -2.067263 0.613504 1.065128 14 7 0 -4.319184 0.143877 1.119942 15 8 0 1.745321 1.595804 -0.436286 16 8 0 0.910334 -0.198194 -1.731699 17 8 0 0.864219 1.919257 -2.516636 18 8 0 0.030473 2.219226 1.903054 19 8 0 1.906924 -1.495797 1.502005 20 8 0 -1.549017 -2.932959 -0.741380 21 8 0 -1.658491 1.228170 -1.691414 22 8 0 4.367755 -0.672220 0.683843 23 1 0 3.463213 -0.127812 -1.112242 24 1 0 3.421333 -1.842795 -0.669585 25 1 0 0.324099 0.215311 2.285301 26 1 0 2.463794 1.190228 1.408627 27 1 0 1.016176 -2.069686 -0.967094 28 1 0 -0.467401 -1.545337 1.002904 29 1 0 -1.585126 -1.152241 -1.772924 30 1 0 -0.653062 2.468618 -0.395447 31 1 0 -3.717954 -1.643614 -0.488491 32 1 0 -2.233376 1.417389 1.648260 33 1 0 -4.485025 0.931717 1.717308 34 1 0 -5.099958 -0.438929 0.884212 35 1 0 0.610874 2.436153 2.632373 36 1 0 2.775817 -1.450896 1.913271 37 1 0 -1.671294 -3.267611 -1.628924 38 1 0 -1.252754 1.485621 -2.530808 39 1 0 4.619453 0.249942 0.726363 40 1 0 2.727508 2.187158 -2.753738 41 6 0 3.748962 2.315962 -3.143263 42 17 0 3.713660 3.675510 -4.280253 43 17 0 4.214913 0.823107 -3.980751 44 17 0 4.869628 2.655477 -1.813647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.587359 0.000000 3 C 6.542372 3.517166 0.000000 4 C 2.433452 2.522110 4.366759 0.000000 5 C 3.663355 2.939222 3.884977 1.531256 0.000000 6 C 4.875861 2.413541 2.538540 2.479892 1.539335 7 C 5.100495 2.897289 1.526660 2.962346 2.517238 8 C 4.253809 2.441028 2.516521 2.476123 2.895665 9 C 2.782864 2.954966 3.864381 1.527979 2.463128 10 C 2.483324 3.716734 5.040576 2.525115 3.833863 11 C 3.247924 1.545260 4.592199 1.528090 2.459196 12 N 1.328197 4.548148 6.258947 2.782388 4.163446 13 N 1.325034 3.819525 5.757681 1.456443 2.448089 14 N 1.334461 5.779742 7.848821 3.647191 4.725949 15 O 5.252516 1.464738 2.903074 2.865702 2.451570 16 O 4.667743 1.479551 2.896768 2.830066 3.417995 17 O 5.475211 1.273461 4.317137 3.661024 4.123941 18 O 4.096140 3.558550 5.002222 2.381478 1.413681 19 O 5.251017 4.187957 2.389264 3.490897 2.880472 20 O 3.500316 4.815356 5.345193 3.723519 4.810246 21 O 3.074739 2.413838 5.584555 2.433106 3.730019 22 O 7.480714 4.619512 1.420586 5.259210 4.403643 23 H 6.793420 3.064668 1.086979 4.539495 4.176899 24 H 6.868297 4.159369 1.090927 4.917387 4.651295 25 H 3.795918 3.891168 4.098968 2.149376 1.091647 26 H 5.758174 3.332240 2.775491 3.426244 2.149953 27 H 4.830914 3.358447 2.724221 3.428877 3.899910 28 H 3.003752 3.902502 4.085515 2.142815 2.625120 29 H 3.047003 3.356430 5.156464 2.892953 4.280363 30 H 3.716294 2.132795 5.178139 2.139719 2.603821 31 H 2.008158 5.398604 7.109807 3.779419 5.166962 32 H 2.019944 4.295334 6.312694 2.113545 2.621593 33 H 2.038877 6.117211 8.267781 3.965453 4.824447 34 H 2.042932 6.510549 8.531104 4.469854 5.626357 35 H 4.913155 4.249497 5.158392 3.219172 1.947943 36 H 6.144202 4.760860 2.356374 4.292068 3.433450 37 H 4.143618 5.119619 5.735868 4.402898 5.565471 38 H 4.026239 2.284923 5.610737 3.175559 4.320224 39 H 7.721711 4.552825 1.952777 5.385367 4.398460 40 H 7.136507 2.558402 3.941168 5.019173 5.000844 41 C 8.203234 3.615993 4.264701 6.036639 5.891940 42 Cl 9.233412 4.773418 6.027931 7.235797 7.201685 43 Cl 8.712667 4.320625 4.137985 6.662557 6.674888 44 Cl 8.791516 4.377524 4.095831 6.430433 5.852837 6 7 8 9 10 6 C 0.000000 7 C 1.542585 0.000000 8 C 2.445215 1.532874 0.000000 9 C 2.893576 2.507005 1.530504 0.000000 10 C 4.329243 3.867957 2.534268 1.516839 0.000000 11 C 2.825225 3.520772 2.899465 2.541791 3.137585 12 N 5.078563 4.930657 3.792804 2.424820 1.465349 13 N 3.778558 4.291086 3.759396 2.425213 2.851421 14 N 6.060062 6.385597 5.587377 4.105420 3.686636 15 O 1.408072 2.402681 2.796003 3.441883 4.613122 16 O 2.776162 2.393217 1.405897 2.422676 3.029690 17 O 3.530940 4.020730 3.525944 4.112074 4.609445 18 O 2.470841 3.796578 4.207216 3.700097 4.890496 19 O 2.443108 1.414347 2.404122 2.847290 4.193003 20 O 5.167824 4.333832 3.058053 2.382252 1.398745 21 O 4.155881 4.577515 3.559958 3.044126 2.918954 22 O 3.061293 2.418519 3.762247 4.915591 6.224748 23 H 2.725683 2.165356 2.809216 4.224648 5.292956 24 H 3.466038 2.139051 2.685258 4.092370 5.057713 25 H 2.153274 2.676935 3.207536 2.628354 4.014752 26 H 1.093368 2.180019 3.418924 3.895038 5.370910 27 H 3.414122 2.161910 1.091550 2.155500 2.704114 28 H 3.208619 2.671761 2.147864 1.091399 2.105851 29 H 4.569154 4.177625 2.704799 2.157770 1.088495 30 H 3.083903 4.151946 3.834344 3.463394 4.137292 31 H 6.065306 5.835744 4.614725 3.336942 2.111264 32 H 4.075128 4.861236 4.555202 3.329715 3.856248 33 H 6.255473 6.784880 6.155651 4.701072 4.514148 34 H 6.907424 7.093003 6.172333 4.695296 3.994797 35 H 2.722088 4.070794 4.769375 4.388383 5.680057 36 H 2.773939 1.917524 3.198668 3.786681 5.148579 37 H 5.791183 4.903245 3.513071 3.103511 1.939644 38 H 4.446595 4.833858 3.814358 3.656480 3.524871 39 H 2.981747 2.823723 4.200388 5.301773 6.663085 40 H 3.888263 4.288413 4.307348 5.327057 6.067533 41 C 4.638672 4.930566 5.107614 6.261695 7.031166 42 Cl 6.116803 6.587136 6.627806 7.634888 8.252593 43 Cl 5.346699 5.109650 5.110701 6.476670 7.077524 44 Cl 4.469997 4.912120 5.591825 6.746815 7.803205 11 12 13 14 15 11 C 0.000000 12 N 3.497945 0.000000 13 N 2.463558 2.303906 0.000000 14 N 4.338645 2.301791 2.301022 0.000000 15 O 2.399064 5.408242 4.213663 6.427143 0.000000 16 O 2.447988 4.236224 4.164994 5.966300 2.365107 17 O 2.357237 5.401750 4.809118 6.576043 2.282283 18 O 2.848227 4.921668 2.771455 4.882608 2.966795 19 O 4.486071 5.105647 4.520417 6.449723 3.652545 20 O 4.466939 2.318090 4.013658 4.539303 5.608515 21 O 1.408229 3.089376 2.853670 4.019789 3.646428 22 O 5.610113 7.339727 6.573273 8.736081 3.643594 23 H 4.394200 6.521729 5.989713 8.100751 2.525653 24 H 5.211490 6.387535 6.258380 8.189315 3.832416 25 H 3.412822 4.275916 2.714036 4.787822 3.366404 26 H 3.781484 6.064513 4.580511 6.869279 2.020990 27 H 3.879105 4.110847 4.564759 6.141795 3.774815 28 H 3.466622 2.732801 2.687754 4.207538 4.102947 29 H 2.942898 2.085302 3.377107 4.186128 4.519981 30 H 1.092296 4.267343 2.752216 4.597964 2.552589 31 H 4.372614 1.005302 3.198921 2.478641 6.351688 32 H 2.891335 3.209755 1.006910 2.500309 4.495242 33 H 4.610385 3.214850 2.524317 1.002518 6.625421 34 H 5.120341 2.529592 3.215211 1.002416 7.262348 35 H 3.742839 5.746308 3.598711 5.643355 3.377844 36 H 5.200791 6.057802 5.332590 7.315170 3.983054 37 H 4.898316 2.860431 4.741072 5.119164 6.062051 38 H 1.882680 3.909736 3.788769 4.952903 3.658909 39 H 5.579803 7.706930 6.705155 8.947927 3.379901 40 H 3.975797 7.042391 6.328503 8.296762 2.585532 41 C 5.061759 8.074541 7.378170 9.380184 3.443969 42 Cl 6.022604 9.168885 8.447961 10.303452 4.793289 43 Cl 5.850097 8.318983 8.060432 9.965403 4.388528 44 Cl 5.728534 8.813473 7.783152 9.967364 3.575097 16 17 18 19 20 16 O 0.000000 17 O 2.258727 0.000000 18 O 4.453034 4.507636 0.000000 19 O 3.624060 5.375807 4.181304 0.000000 20 O 3.808947 5.702564 6.002736 4.363684 0.000000 21 O 2.938537 2.742747 4.093287 5.507278 4.269607 22 O 4.244208 5.406808 5.353406 2.720911 6.492333 23 H 2.627903 3.594104 5.136566 3.335822 5.755765 24 H 3.184010 4.909528 5.883572 2.670139 5.089007 25 H 4.080558 5.123843 2.061069 2.459020 4.751944 26 H 3.768634 4.300908 2.687815 2.744732 6.142138 27 H 2.024427 4.282036 5.253963 2.686863 2.715953 28 H 3.345295 5.115054 3.902574 2.426722 2.477481 29 H 2.671933 3.998312 5.243068 4.799750 2.058237 30 H 3.367739 2.665218 2.410917 5.086299 5.486296 31 H 5.005583 6.148474 5.889969 5.968516 2.535873 32 H 4.890516 5.214722 2.415135 5.064596 5.010415 33 H 6.502481 6.893181 4.699139 6.840775 5.440682 34 H 6.559310 7.259354 5.867295 7.113018 4.633780 35 H 5.106329 5.181087 0.956989 4.291586 6.698859 36 H 4.281950 5.885253 4.583319 0.962356 5.286574 37 H 4.012068 5.841272 6.743610 5.074021 0.956388 38 H 2.855303 2.160975 4.673755 5.927563 4.776366 39 H 4.472188 5.235020 5.130440 3.317685 7.094727 40 H 3.168058 1.897322 5.381519 5.687607 6.968059 41 C 4.046146 2.978552 6.269118 6.284992 7.835099 42 Cl 5.418427 3.783396 7.343018 7.965000 9.159217 43 Cl 4.125717 3.817372 7.353765 6.384728 7.604239 44 Cl 4.881205 4.132737 6.117320 6.083111 8.577842 21 22 23 24 25 21 O 0.000000 22 O 6.750479 0.000000 23 H 5.329726 2.083386 0.000000 24 H 6.023253 2.024284 1.771685 0.000000 25 H 4.557501 4.438866 4.638435 4.749738 0.000000 26 H 5.157997 2.760270 3.015104 3.799352 2.509446 27 H 4.307474 3.988933 3.127289 2.434086 4.034632 28 H 4.046033 4.923704 4.683262 4.243578 2.317520 29 H 2.382936 6.457779 5.193427 5.172896 4.688766 30 H 2.056485 6.019828 4.919244 5.938361 3.635745 31 H 3.733036 8.227798 7.365860 7.144361 5.242873 32 H 3.394071 6.990815 6.516068 6.926539 2.896807 33 H 4.438082 9.056069 8.503144 8.712387 4.895256 34 H 4.610506 9.472705 8.798325 8.774823 5.640166 35 H 5.030346 5.250991 5.360215 6.091880 2.266018 36 H 6.311437 2.156872 3.372950 2.690988 2.987570 37 H 4.496234 6.968146 6.040568 5.374503 5.606559 38 H 0.967205 6.824981 5.182262 6.032379 5.224468 39 H 6.798173 0.956840 2.204554 2.786344 4.569634 40 H 4.613586 4.762711 2.931699 4.589729 5.920851 41 C 5.703657 4.894780 3.190412 4.849916 6.753646 42 Cl 6.446050 6.631202 4.956236 6.601066 8.158959 43 Cl 6.316805 4.900796 3.114104 4.324423 7.400761 44 Cl 6.683449 4.190811 3.196353 4.862190 6.589205 26 27 28 29 30 26 H 0.000000 27 H 4.285638 0.000000 28 H 4.029868 2.521276 0.000000 29 H 5.657135 2.873645 3.018120 0.000000 30 H 3.821486 4.869223 4.254608 3.984571 0.000000 31 H 7.060010 4.777299 3.577710 2.537749 5.129589 32 H 4.708762 5.436851 3.508974 4.327554 2.789124 33 H 6.960475 6.817451 4.773623 4.993397 4.637860 34 H 7.754967 6.594982 4.764326 4.463544 5.465001 35 H 2.546213 5.781264 4.435100 6.091439 3.281201 36 H 2.706947 3.431579 3.369889 5.717958 5.696488 37 H 6.796912 3.015881 3.367804 2.122016 5.955048 38 H 5.423941 4.498160 4.721292 2.764629 2.426043 39 H 2.448772 4.607828 5.401443 6.834424 5.829270 40 H 4.288204 4.923563 6.184765 5.541876 4.131466 41 C 4.861957 5.606936 7.062439 6.508360 5.191494 42 Cl 6.332625 7.159659 8.523512 7.594143 5.967962 43 Cl 5.678608 5.261398 7.236741 6.512830 6.265724 44 Cl 4.279957 6.155722 7.352800 7.494279 5.704937 31 32 33 34 35 31 H 0.000000 32 H 4.017389 0.000000 33 H 3.476533 2.304467 0.000000 34 H 2.290309 3.499567 1.717807 0.000000 35 H 6.717369 3.177439 5.391554 6.628405 0.000000 36 H 6.926374 5.778348 7.644284 8.006926 4.507021 37 H 2.850749 5.745006 6.062072 5.106176 7.476622 38 H 4.476649 4.293121 5.366646 5.492471 5.570912 39 H 8.635611 7.012424 9.183589 9.745071 4.947838 40 H 7.832633 6.676863 8.578288 9.022208 5.792438 41 C 8.858944 7.717156 9.661254 10.105115 6.574193 42 Cl 9.894414 8.695609 10.522242 11.012727 7.677740 43 Cl 9.011714 8.580173 10.400414 10.584301 7.702236 44 Cl 9.694575 7.998145 10.146356 10.781764 6.160535 36 37 38 39 40 36 H 0.000000 37 H 5.968617 0.000000 38 H 6.678499 4.856108 0.000000 39 H 2.774995 7.582484 6.827802 0.000000 40 H 5.917664 7.097125 4.047756 4.409464 0.000000 41 C 6.380028 7.927716 5.107027 4.472158 1.100767 42 Cl 8.094401 9.177920 5.702757 6.133611 2.349029 43 Cl 6.479320 7.544038 5.695317 4.759107 2.361900 44 Cl 5.927585 8.826141 6.274268 3.507255 2.385744 41 42 43 44 41 C 0.000000 42 Cl 1.772672 0.000000 43 Cl 1.774010 2.911556 0.000000 44 Cl 1.771734 2.908759 2.912485 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.386946 -1.002233 0.263412 2 6 0 -0.194858 -0.866232 0.083307 3 6 0 -1.092425 2.457402 -0.636615 4 6 0 2.146847 -0.153013 0.690576 5 6 0 1.567452 0.848535 1.693545 6 6 0 0.161337 1.240829 1.205181 7 6 0 0.272158 1.984290 -0.141873 8 6 0 0.878827 0.968520 -1.116485 9 6 0 2.280793 0.572006 -0.647753 10 6 0 3.023204 -0.261148 -1.675119 11 6 0 1.175930 -1.331140 0.624258 12 7 0 4.211499 -0.840703 -1.043200 13 7 0 3.469591 -0.582946 1.122699 14 7 0 5.507016 -1.571015 0.713649 15 8 0 -0.683288 0.125813 1.043901 16 8 0 0.034169 -0.152785 -1.192472 17 8 0 -1.014326 -1.824768 -0.093845 18 8 0 1.571890 0.237545 2.968365 19 8 0 1.129421 3.104839 -0.042640 20 8 0 3.447678 0.560351 -2.724617 21 8 0 1.671432 -2.373928 -0.182079 22 8 0 -1.547985 3.550180 0.148475 23 1 0 -1.807049 1.638356 -0.637853 24 1 0 -0.980307 2.829482 -1.655981 25 1 0 2.195185 1.741576 1.704484 26 1 0 -0.297061 1.885257 1.960189 27 1 0 0.939521 1.405285 -2.115002 28 1 0 2.871306 1.477291 -0.496405 29 1 0 2.395265 -1.071254 -2.041511 30 1 0 1.005101 -1.693282 1.640517 31 1 0 4.900013 -1.228062 -1.664919 32 1 0 3.593287 -0.763614 2.105514 33 1 0 5.642479 -1.733992 1.693512 34 1 0 6.242753 -1.838031 0.087365 35 1 0 1.350884 0.893824 3.628883 36 1 0 0.586427 3.825443 0.292050 37 1 0 3.261055 0.132621 -3.559420 38 1 0 0.868499 -2.798106 -0.515031 39 1 0 -2.053626 3.211461 0.886810 40 1 0 -2.745476 -1.057970 0.028512 41 6 0 -3.805978 -0.786309 -0.086483 42 17 0 -4.761604 -2.249987 0.208118 43 17 0 -4.053786 -0.211275 -1.746313 44 17 0 -4.240983 0.476519 1.077597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2984305 0.1069503 0.0995338 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3387.3672543606 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3387.3218226131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68896 LenP2D= 141404. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999835 0.017540 -0.001658 -0.004351 Ang= 2.08 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.994094 -0.108268 0.005951 -0.004335 Ang= -12.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26284800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2943 1593. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2954 2621. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94049556 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68896 LenP2D= 141404. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170513 0.000054181 -0.000086238 2 6 -0.000825678 -0.001041534 0.002385925 3 6 0.000315011 -0.000203103 0.000071961 4 6 -0.000136816 -0.000063695 0.000166158 5 6 -0.000114523 -0.000017178 0.000151872 6 6 -0.000017869 -0.000145533 0.000367520 7 6 0.000257203 0.000028399 0.000013366 8 6 -0.000186893 -0.000277836 0.000351670 9 6 0.000065680 0.000200508 -0.000232399 10 6 -0.000148935 -0.000251927 -0.000205982 11 6 -0.000115234 -0.000224201 -0.000245416 12 7 0.000090298 0.000000782 0.000063039 13 7 0.000014039 0.000008290 0.000087474 14 7 0.000137803 0.000029288 0.000007860 15 8 -0.000800038 0.000179964 -0.001542737 16 8 0.000523599 0.001181525 -0.000345570 17 8 0.001286677 0.000656880 -0.000515559 18 8 0.000001858 -0.000043631 -0.000150799 19 8 -0.000411226 0.000315243 0.000069612 20 8 0.000008385 -0.000131374 0.000073569 21 8 0.000514822 0.000207275 -0.000247190 22 8 -0.000185491 -0.000029301 -0.000256461 23 1 0.000233227 0.000193765 -0.000282482 24 1 0.000051204 0.000027572 0.000012004 25 1 0.000044413 -0.000110976 0.000015086 26 1 -0.000001273 -0.000102865 -0.000023264 27 1 -0.000060784 0.000044261 -0.000042403 28 1 0.000147388 -0.000098093 0.000053540 29 1 -0.000025334 -0.000144217 0.000208939 30 1 0.000136237 0.000080114 -0.000216836 31 1 0.000042088 -0.000048707 -0.000017387 32 1 0.000081870 0.000053029 -0.000030477 33 1 -0.000038003 -0.000053426 0.000049133 34 1 -0.000039585 -0.000008688 0.000024575 35 1 -0.000043909 -0.000002861 -0.000033452 36 1 -0.000057767 -0.000117845 0.000015180 37 1 0.000006495 0.000007349 0.000053483 38 1 -0.000328187 0.000205535 0.000317057 39 1 0.000087348 0.000165787 -0.000109341 40 1 0.001636816 -0.000904333 -0.000487219 41 6 -0.001670552 0.000531371 -0.000539842 42 17 0.000370732 -0.000003507 -0.000086493 43 17 -0.000318833 0.000417852 0.000888748 44 17 -0.000355750 -0.000564140 0.000249776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385925 RMS 0.000444737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003038182 RMS 0.000389853 Search for a local minimum. Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 15 13 16 DE= -2.60D-04 DEPred=-2.67D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.5636D-01 5.0180D-01 Trust test= 9.74D-01 RLast= 1.67D-01 DXMaxT set to 1.56D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00403 0.00922 0.01019 0.01149 Eigenvalues --- 0.01250 0.01335 0.01410 0.01480 0.01504 Eigenvalues --- 0.01513 0.01536 0.01624 0.01665 0.01734 Eigenvalues --- 0.01810 0.02139 0.02392 0.02553 0.02576 Eigenvalues --- 0.02626 0.02892 0.03008 0.03215 0.03548 Eigenvalues --- 0.03926 0.04317 0.04604 0.04808 0.04940 Eigenvalues --- 0.05027 0.05079 0.05191 0.05369 0.05532 Eigenvalues --- 0.05631 0.05666 0.05928 0.05957 0.06006 Eigenvalues --- 0.06176 0.06474 0.06642 0.06816 0.07147 Eigenvalues --- 0.07522 0.07752 0.07983 0.08500 0.08810 Eigenvalues --- 0.09226 0.09785 0.10417 0.11254 0.11436 Eigenvalues --- 0.11503 0.11976 0.13342 0.13813 0.14132 Eigenvalues --- 0.14323 0.14690 0.15441 0.15687 0.15940 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16013 Eigenvalues --- 0.16077 0.16273 0.17858 0.18546 0.20319 Eigenvalues --- 0.22011 0.22092 0.22290 0.23156 0.24163 Eigenvalues --- 0.24988 0.25232 0.25899 0.26334 0.26521 Eigenvalues --- 0.27471 0.28413 0.29064 0.29271 0.29582 Eigenvalues --- 0.29873 0.30057 0.31066 0.33036 0.33732 Eigenvalues --- 0.34152 0.34374 0.34535 0.34574 0.34616 Eigenvalues --- 0.34642 0.34723 0.35295 0.35391 0.36913 Eigenvalues --- 0.39019 0.42268 0.43245 0.43347 0.43609 Eigenvalues --- 0.44515 0.45739 0.46446 0.46757 0.47288 Eigenvalues --- 0.47299 0.52076 0.54370 0.55153 0.55457 Eigenvalues --- 0.56141 0.56180 0.56295 0.58396 0.59160 Eigenvalues --- 0.77552 RFO step: Lambda=-3.38763502D-04 EMin= 6.18912806D-05 Quartic linear search produced a step of 0.41158. Iteration 1 RMS(Cart)= 0.05221482 RMS(Int)= 0.00314152 Iteration 2 RMS(Cart)= 0.00370545 RMS(Int)= 0.00006827 Iteration 3 RMS(Cart)= 0.00001655 RMS(Int)= 0.00006777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50993 0.00014 -0.00004 0.00021 0.00018 2.51011 R2 2.50395 0.00011 0.00003 0.00030 0.00033 2.50428 R3 2.52176 -0.00003 -0.00004 -0.00028 -0.00032 2.52145 R4 2.92012 0.00002 -0.00009 -0.00260 -0.00270 2.91742 R5 2.76795 -0.00142 0.00031 -0.00965 -0.00934 2.75862 R6 2.79595 -0.00066 0.00115 -0.00600 -0.00484 2.79110 R7 2.40649 0.00060 -0.00109 0.00387 0.00277 2.40926 R8 2.88497 0.00067 0.00024 0.00158 0.00182 2.88680 R9 2.68452 -0.00031 -0.00007 -0.00096 -0.00103 2.68349 R10 2.05409 0.00037 0.00044 0.00112 0.00156 2.05566 R11 2.06155 -0.00002 -0.00003 0.00012 0.00009 2.06164 R12 2.89365 -0.00008 0.00003 0.00019 0.00023 2.89389 R13 2.88746 0.00015 -0.00007 0.00055 0.00047 2.88793 R14 2.88767 0.00057 0.00049 0.00288 0.00337 2.89104 R15 2.75228 -0.00003 0.00008 -0.00055 -0.00047 2.75181 R16 2.90892 -0.00013 -0.00009 0.00020 0.00011 2.90903 R17 2.67147 -0.00010 -0.00000 -0.00055 -0.00055 2.67092 R18 2.06291 0.00008 -0.00005 0.00026 0.00021 2.06313 R19 2.91506 -0.00031 -0.00013 -0.00078 -0.00091 2.91415 R20 2.66087 -0.00006 -0.00087 0.00026 -0.00061 2.66026 R21 2.06617 -0.00005 0.00005 -0.00044 -0.00039 2.06578 R22 2.89671 -0.00005 0.00039 0.00097 0.00135 2.89806 R23 2.67273 -0.00003 0.00005 0.00003 0.00009 2.67281 R24 2.89223 -0.00012 -0.00000 -0.00121 -0.00121 2.89102 R25 2.65676 0.00026 -0.00068 0.00123 0.00054 2.65730 R26 2.06273 -0.00004 0.00007 -0.00014 -0.00006 2.06267 R27 2.86641 0.00013 -0.00027 -0.00003 -0.00030 2.86611 R28 2.06245 0.00010 -0.00001 0.00052 0.00051 2.06296 R29 2.76911 -0.00000 -0.00009 -0.00034 -0.00044 2.76867 R30 2.64324 0.00012 -0.00005 0.00030 0.00026 2.64350 R31 2.05696 -0.00025 0.00014 -0.00043 -0.00029 2.05667 R32 2.66117 -0.00025 0.00005 -0.00097 -0.00091 2.66025 R33 2.06414 0.00000 -0.00002 0.00021 0.00018 2.06433 R34 1.89975 -0.00000 0.00000 0.00004 0.00004 1.89979 R35 1.90278 0.00001 0.00001 0.00005 0.00006 1.90284 R36 1.89448 -0.00000 -0.00002 0.00002 0.00000 1.89449 R37 1.89429 0.00003 0.00003 0.00010 0.00013 1.89442 R38 3.58542 -0.00042 0.03447 -0.02919 0.00528 3.59070 R39 1.80845 -0.00005 0.00001 -0.00013 -0.00012 1.80833 R40 1.81859 -0.00005 0.00005 -0.00034 -0.00029 1.81830 R41 1.80731 -0.00005 -0.00000 -0.00009 -0.00010 1.80721 R42 1.82775 -0.00036 -0.00017 -0.00155 -0.00172 1.82604 R43 1.80817 0.00018 0.00005 0.00038 0.00043 1.80859 R44 2.08015 -0.00198 -0.00148 -0.00249 -0.00397 2.07618 R45 3.34986 0.00005 0.00195 0.00420 0.00615 3.35601 R46 3.35239 -0.00086 -0.00117 -0.00252 -0.00369 3.34870 R47 3.34809 -0.00015 0.00086 0.00302 0.00388 3.35197 A1 2.10369 -0.00002 -0.00012 0.00004 -0.00008 2.10360 A2 2.08819 0.00005 -0.00016 -0.00038 -0.00053 2.08766 A3 2.09113 -0.00004 0.00028 0.00030 0.00058 2.09171 A4 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-2.89097 D135 2.43616 -0.00009 0.00041 -0.00346 -0.00305 2.43311 D136 -0.81993 -0.00005 -0.00086 0.00219 0.00133 -0.81860 D137 -1.74277 -0.00004 0.00050 -0.00274 -0.00224 -1.74501 D138 1.28433 0.00000 -0.00078 0.00291 0.00214 1.28646 D139 -2.35882 -0.00007 -0.00040 0.00443 0.00402 -2.35480 D140 1.85875 0.00006 -0.00045 0.00599 0.00554 1.86429 D141 -0.21804 0.00001 -0.00069 0.00525 0.00455 -0.21349 D142 -0.50695 -0.00021 -0.00077 -0.02505 -0.02582 -0.53276 D143 -2.64686 -0.00012 0.00021 -0.02415 -0.02394 -2.67079 D144 1.53405 -0.00028 -0.00013 -0.02617 -0.02630 1.50776 D145 -2.82165 0.00002 0.02481 -0.18380 -0.15929 -2.98093 D146 1.45417 -0.00114 0.02731 -0.21205 -0.18515 1.26902 D147 -0.69521 0.00113 0.03130 -0.17794 -0.14598 -0.84120 Item Value Threshold Converged? Maximum Force 0.003038 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.409811 0.001800 NO RMS Displacement 0.053115 0.001200 NO Predicted change in Energy=-1.685118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097319 -0.137303 0.669939 2 6 0 0.742285 1.273870 -1.416453 3 6 0 3.338482 -0.807659 -0.297993 4 6 0 -0.759150 0.505057 0.455248 5 6 0 0.322144 0.899590 1.465331 6 6 0 1.684071 0.809084 0.753505 7 6 0 1.967956 -0.654463 0.359146 8 6 0 0.854288 -1.031035 -0.625650 9 6 0 -0.504795 -0.952396 0.072341 10 6 0 -1.627089 -1.529144 -0.769165 11 6 0 -0.630207 1.458608 -0.734134 12 7 0 -2.908546 -1.150040 -0.168564 13 7 0 -2.074561 0.603216 1.072146 14 7 0 -4.323676 0.118720 1.129109 15 8 0 1.737503 1.610200 -0.402830 16 8 0 0.909377 -0.160121 -1.728297 17 8 0 0.886562 1.963904 -2.478751 18 8 0 0.018864 2.196865 1.937311 19 8 0 1.902603 -1.506489 1.486216 20 8 0 -1.543494 -2.925518 -0.764698 21 8 0 -1.658966 1.263706 -1.675099 22 8 0 4.369424 -0.638737 0.663848 23 1 0 3.448752 -0.114761 -1.129292 24 1 0 3.426730 -1.827369 -0.675650 25 1 0 0.311319 0.186970 2.292371 26 1 0 2.455031 1.175176 1.436586 27 1 0 1.014408 -2.044988 -0.996689 28 1 0 -0.464168 -1.550388 0.984754 29 1 0 -1.589386 -1.137504 -1.783897 30 1 0 -0.655422 2.484320 -0.359164 31 1 0 -3.716404 -1.649984 -0.497343 32 1 0 -2.242361 1.401076 1.663069 33 1 0 -4.492438 0.895642 1.739811 34 1 0 -5.101126 -0.467574 0.890766 35 1 0 0.595064 2.403806 2.672753 36 1 0 2.772383 -1.474341 1.896437 37 1 0 -1.661750 -3.254699 -1.654774 38 1 0 -1.261614 1.554529 -2.506522 39 1 0 4.612201 0.286428 0.697129 40 1 0 2.743750 2.203634 -2.800977 41 6 0 3.771097 2.292603 -3.180070 42 17 0 3.790412 3.483789 -4.497116 43 17 0 4.255885 0.693640 -3.770394 44 17 0 4.841533 2.799363 -1.859583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592058 0.000000 3 C 6.542614 3.510549 0.000000 4 C 2.434287 2.519651 4.368201 0.000000 5 C 3.660673 2.936202 3.888740 1.531378 0.000000 6 C 4.874866 2.410747 2.540981 2.480063 1.539393 7 C 5.101084 2.893698 1.527626 2.964933 2.519408 8 C 4.253528 2.439364 2.515646 2.476106 2.895287 9 C 2.782567 2.954315 3.863790 1.528229 2.460508 10 C 2.483912 3.726902 5.039786 2.527940 3.832914 11 C 3.256531 1.543833 4.590934 1.529875 2.461122 12 N 1.328291 4.556438 6.257741 2.783593 4.160282 13 N 1.325207 3.818052 5.759243 1.456195 2.446758 14 N 1.334293 5.786037 7.848787 3.648177 4.722971 15 O 5.251677 1.459797 2.901752 2.861978 2.449129 16 O 4.669654 1.476988 2.892339 2.827421 3.415712 17 O 5.495510 1.274928 4.295251 3.666736 4.123968 18 O 4.094529 3.552885 5.004359 2.379922 1.413389 19 O 5.247876 4.183565 2.394476 3.492010 2.878802 20 O 3.499529 4.825394 5.341987 3.724555 4.804694 21 O 3.087214 2.415162 5.582245 2.433844 3.730909 22 O 7.483563 4.598026 1.420040 5.258711 4.403327 23 H 6.788872 3.055441 1.087807 4.538874 4.187678 24 H 6.872420 4.168059 1.090973 4.923488 4.653876 25 H 3.788965 3.888760 4.106456 2.149908 1.091760 26 H 5.756643 3.329124 2.778648 3.426812 2.150809 27 H 4.829412 3.356348 2.724055 3.428755 3.900168 28 H 3.004897 3.898430 4.081327 2.142952 2.617562 29 H 3.048865 3.374378 5.157576 2.898460 4.284995 30 H 3.727576 2.129937 5.176112 2.142781 2.606873 31 H 2.008486 5.410507 7.107789 3.781135 5.163554 32 H 2.020859 4.290425 6.314276 2.112250 2.620549 33 H 2.039107 6.124327 8.269050 3.967379 4.822402 34 H 2.042813 6.519305 8.529700 4.470844 5.622377 35 H 4.909399 4.245001 5.163834 3.218147 1.948082 36 H 6.143727 4.759118 2.362298 4.297298 3.438760 37 H 4.145275 5.132652 5.729849 4.404843 5.561385 38 H 4.040050 2.298398 5.623025 3.182128 4.325835 39 H 7.721204 4.518685 1.951833 5.381237 4.401214 40 H 7.186469 2.605232 3.960622 5.075281 5.076031 41 C 8.240276 3.649913 4.255015 6.077335 5.951093 42 Cl 9.340857 4.864700 6.021080 7.355084 7.365985 43 Cl 8.629984 4.268851 3.892698 6.560654 6.552064 44 Cl 8.834470 4.396286 4.208127 6.479964 5.923602 6 7 8 9 10 6 C 0.000000 7 C 1.542102 0.000000 8 C 2.444718 1.533587 0.000000 9 C 2.891009 2.507094 1.529863 0.000000 10 C 4.330082 3.868140 2.534944 1.516679 0.000000 11 C 2.826806 3.522894 2.900657 2.545402 3.149867 12 N 5.077450 4.929944 3.792361 2.423864 1.465119 13 N 3.777727 4.293258 3.759181 2.425634 2.852650 14 N 6.058936 6.385553 5.586808 4.104620 3.686527 15 O 1.407747 2.400503 2.793894 3.438109 4.616293 16 O 2.774679 2.392150 1.406185 2.422784 3.037733 17 O 3.523791 4.009853 3.522028 4.116886 4.630606 18 O 2.469868 3.797319 4.205478 3.697321 4.890533 19 O 2.438545 1.414393 2.405203 2.846336 4.188793 20 O 5.164239 4.330242 3.059045 2.381751 1.398881 21 O 4.157005 4.579529 3.561407 3.049060 2.936280 22 O 3.052105 2.420772 3.764689 4.919987 6.229327 23 H 2.740896 2.167829 2.797223 4.216169 5.281508 24 H 3.468463 2.138816 2.693345 4.096579 5.063475 25 H 2.153969 2.681382 3.208301 2.625401 4.009424 26 H 1.093162 2.178462 3.417976 3.892081 5.370511 27 H 3.414287 2.163586 1.091517 2.155125 2.700995 28 H 3.199299 2.666326 2.145100 1.091670 2.104536 29 H 4.576367 4.180986 2.706365 2.157828 1.088341 30 H 3.085072 4.153317 3.835096 3.466974 4.149715 31 H 6.064385 5.834088 4.614193 3.335506 2.110385 32 H 4.073650 4.863355 4.554408 3.329923 3.857527 33 H 6.255362 6.785702 6.155889 4.700744 4.514950 34 H 6.905620 7.091507 6.171220 4.693733 3.993900 35 H 2.722607 4.073158 4.769151 4.385879 5.679161 36 H 2.775743 1.919001 3.199459 3.786773 5.144297 37 H 5.788666 4.898149 3.512011 3.101946 1.939857 38 H 4.456514 4.849930 3.834039 3.675320 3.558232 39 H 2.974945 2.826931 4.196113 5.301763 6.661461 40 H 3.962579 4.330930 4.331882 5.363724 6.096403 41 C 4.693561 4.945965 5.106800 6.276261 7.039789 42 Cl 6.257774 6.635492 6.632700 7.681698 8.269004 43 Cl 5.205114 4.909695 4.943155 6.335623 6.968323 44 Cl 4.556205 5.010900 5.665039 6.811112 7.859266 11 12 13 14 15 11 C 0.000000 12 N 3.509379 0.000000 13 N 2.465868 2.304082 0.000000 14 N 4.348413 2.301369 2.301413 0.000000 15 O 2.395578 5.409212 4.209680 6.427227 0.000000 16 O 2.445191 4.241373 4.162817 5.968867 2.361502 17 O 2.366347 5.425537 4.819605 6.600602 2.271267 18 O 2.846566 4.919980 2.769595 4.881550 2.962121 19 O 4.487414 5.100245 4.521077 6.444795 3.648220 20 O 4.478347 2.317556 4.013476 4.536883 5.609691 21 O 1.407745 3.107614 2.855927 4.034261 3.643450 22 O 5.599064 7.343240 6.575263 8.738432 3.622502 23 H 4.389708 6.512298 5.989056 8.097254 2.536062 24 H 5.221092 6.391528 6.263125 8.192266 3.839896 25 H 3.415153 4.267473 2.711943 4.779228 3.365070 26 H 3.782995 6.062267 4.580082 6.867424 2.021767 27 H 3.879289 4.108077 4.564515 6.139691 3.773054 28 H 3.469323 2.732290 2.690541 4.207442 4.094150 29 H 2.960038 2.085580 3.379716 4.188084 4.530498 30 H 1.092394 4.280358 2.757020 4.611628 2.547956 31 H 4.386801 1.005323 3.199352 2.478395 6.354749 32 H 2.889453 3.210432 1.006940 2.502284 4.488986 33 H 4.621057 3.214875 2.525356 1.002519 6.626739 34 H 5.132212 2.528902 3.215523 1.002485 7.263428 35 H 3.741868 5.742664 3.595965 5.639013 3.375529 36 H 5.205739 6.053293 5.337468 7.313050 3.983968 37 H 4.911916 2.862326 4.742363 5.120138 6.065437 38 H 1.883941 3.936130 3.791139 4.965439 3.663785 39 H 5.559259 7.705485 6.704757 8.947884 3.350548 40 H 4.026225 7.079914 6.385808 8.351106 2.667547 41 C 5.103883 8.095591 7.423415 9.424444 3.509165 42 Cl 6.148435 9.224140 8.585586 10.431516 4.948529 43 Cl 5.803270 8.228086 7.970753 9.896693 4.303814 44 Cl 5.744928 8.861210 7.826266 10.005958 3.629220 16 17 18 19 20 16 O 0.000000 17 O 2.252817 0.000000 18 O 4.448042 4.506526 0.000000 19 O 3.623851 5.366277 4.179329 0.000000 20 O 3.820016 5.722726 5.998385 4.353830 0.000000 21 O 2.937090 2.759682 4.090893 5.509325 4.288562 22 O 4.233598 5.364698 5.346935 2.741257 6.498669 23 H 2.609461 3.564646 5.148961 3.341910 5.740714 24 H 3.197632 4.906871 5.885200 2.664507 5.090873 25 H 4.079695 5.123671 2.061862 2.459649 4.740631 26 H 3.766768 4.290926 2.688770 2.738424 6.135922 27 H 2.024601 4.275988 5.252884 2.691411 2.715146 28 H 3.343668 5.115720 3.896484 2.419709 2.473158 29 H 2.683689 4.028880 5.248988 4.798310 2.058608 30 H 3.363954 2.672301 2.410620 5.086794 5.497225 31 H 5.013261 6.178467 5.888804 5.960565 2.533773 32 H 4.885914 5.221265 2.412805 5.066156 5.010178 33 H 6.505537 6.918894 4.699365 6.836014 5.437840 34 H 6.563548 7.288219 5.865900 7.105359 4.630205 35 H 5.103112 5.178463 0.956926 4.290447 6.692623 36 H 4.282133 5.875383 4.589259 0.962202 5.273931 37 H 4.023992 5.865718 6.741445 5.062279 0.956337 38 H 2.873823 2.187012 4.669033 5.943404 4.815000 39 H 4.448932 5.174990 5.127043 3.343521 7.095499 40 H 3.178507 1.900118 5.465933 5.731716 6.988211 41 C 4.038928 2.986710 6.346338 6.300682 7.829923 42 Cl 5.407846 3.849181 7.568527 8.016668 9.135683 43 Cl 4.012254 3.825473 7.265668 6.165262 7.467617 44 Cl 4.923173 4.089395 6.167459 6.194517 8.645322 21 22 23 24 25 21 O 0.000000 22 O 6.740285 0.000000 23 H 5.318539 2.082675 0.000000 24 H 6.034729 2.023802 1.771807 0.000000 25 H 4.558750 4.449954 4.652128 4.751052 0.000000 26 H 5.159010 2.748145 3.038938 3.797502 2.510860 27 H 4.307508 3.998882 3.109564 2.443301 4.036569 28 H 4.052344 4.929269 4.673452 4.239428 2.308604 29 H 2.404680 6.461241 5.182407 5.183199 4.688590 30 H 2.056377 6.004091 4.918593 5.945990 3.639099 31 H 3.756295 8.231135 7.354979 7.147561 5.232538 32 H 3.391546 6.991064 6.517960 6.930445 2.896784 33 H 4.452600 9.057848 8.503832 8.715645 4.887087 34 H 4.629196 9.474814 8.792356 8.776505 5.629164 35 H 5.028350 5.247720 5.379801 6.093684 2.267061 36 H 6.315824 2.183586 3.385405 2.677392 2.995590 37 H 4.518451 6.970962 6.021010 5.374810 5.596252 38 H 0.966297 6.824239 5.183709 6.063819 5.231989 39 H 6.775697 0.957067 2.202358 2.785319 4.588275 40 H 4.640579 4.767274 2.943895 4.607870 5.993818 41 C 5.727928 4.870980 3.178836 4.833723 6.808183 42 Cl 6.525969 6.630688 4.940499 6.553187 8.310850 43 Cl 6.300849 4.631481 2.877568 4.076815 7.250754 44 Cl 6.681973 4.290818 3.311387 4.980965 6.677286 26 27 28 29 30 26 H 0.000000 27 H 4.285520 0.000000 28 H 4.019275 2.521296 0.000000 29 H 5.663683 2.867572 3.016956 0.000000 30 H 3.822759 4.869231 4.256943 4.002470 0.000000 31 H 7.057494 4.773464 3.575412 2.538122 5.145987 32 H 4.708271 5.436564 3.511869 4.330398 2.789484 33 H 6.959699 6.816238 4.772854 4.997791 4.653202 34 H 7.751906 6.591698 4.762636 4.464857 5.480902 35 H 2.548945 5.782079 4.427975 6.097084 3.280658 36 H 2.707789 3.433117 3.363363 5.716936 5.701630 37 H 6.791773 3.009700 3.362438 2.122363 5.968889 38 H 5.431892 4.518451 4.739772 2.806539 2.417256 39 H 2.447458 4.609624 5.406120 6.829550 5.804682 40 H 4.370128 4.929186 6.222153 5.565404 4.194711 41 C 4.928913 5.584011 7.074730 6.515344 5.252460 42 Cl 6.505517 7.108204 8.572939 7.593427 6.155243 43 Cl 5.530604 5.069585 7.065833 6.439445 6.242111 44 Cl 4.381564 6.233715 7.427048 7.540648 5.706752 31 32 33 34 35 31 H 0.000000 32 H 4.018601 0.000000 33 H 3.476679 2.307423 0.000000 34 H 2.289628 3.501549 1.717479 0.000000 35 H 6.713530 3.174257 5.387728 6.623208 0.000000 36 H 6.918482 5.785339 7.643231 8.001069 4.514800 37 H 2.852430 5.746428 6.063112 5.106579 7.472575 38 H 4.509068 4.286128 5.376216 5.511108 5.567173 39 H 8.633777 7.011455 9.184377 9.744472 4.952148 40 H 7.867064 6.740409 8.642455 9.072288 5.883761 41 C 8.877144 7.772548 9.718166 10.144290 6.659962 42 Cl 9.935094 8.870170 10.686598 11.122140 7.923613 43 Cl 8.931003 8.500011 10.341002 10.518008 7.605289 44 Cl 9.741184 8.034042 10.183458 10.820987 6.223426 36 37 38 39 40 36 H 0.000000 37 H 5.953344 0.000000 38 H 6.695762 4.900434 0.000000 39 H 2.814885 7.578488 6.809784 0.000000 40 H 5.966073 7.107433 4.068290 4.404944 0.000000 41 C 6.399861 7.912958 5.130946 4.445769 1.098667 42 Cl 8.154566 9.122072 5.762593 6.154562 2.368794 43 Cl 6.246110 7.421834 5.725496 4.500171 2.346572 44 Cl 6.054222 8.887423 6.262312 3.592243 2.375249 41 42 43 44 41 C 0.000000 42 Cl 1.775924 0.000000 43 Cl 1.772056 2.920568 0.000000 44 Cl 1.773788 2.920595 2.903145 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.402596 -0.988123 0.247931 2 6 0 -0.186882 -0.871213 0.147851 3 6 0 -1.109005 2.418555 -0.659036 4 6 0 2.163283 -0.141741 0.689367 5 6 0 1.601353 0.889029 1.672661 6 6 0 0.186123 1.266143 1.198697 7 6 0 0.267137 1.968728 -0.171665 8 6 0 0.861184 0.925703 -1.126177 9 6 0 2.271767 0.547959 -0.670055 10 6 0 3.006011 -0.302887 -1.688514 11 6 0 1.191714 -1.323426 0.675484 12 7 0 4.206675 -0.859023 -1.059474 13 7 0 3.494297 -0.555794 1.110634 14 7 0 5.534938 -1.534981 0.694123 15 8 0 -0.656688 0.144272 1.085444 16 8 0 0.017933 -0.199307 -1.151413 17 8 0 -1.023961 -1.823155 0.011668 18 8 0 1.627950 0.313321 2.963211 19 8 0 1.123603 3.092984 -0.116707 20 8 0 3.411267 0.498683 -2.760952 21 8 0 1.674495 -2.388723 -0.107977 22 8 0 -1.575268 3.512087 0.117688 23 1 0 -1.813581 1.589840 -0.647628 24 1 0 -1.009399 2.781788 -1.682931 25 1 0 2.228814 1.782093 1.646797 26 1 0 -0.260138 1.932315 1.941710 27 1 0 0.902722 1.330723 -2.138918 28 1 0 2.857125 1.461759 -0.551445 29 1 0 2.379220 -1.125038 -2.028641 30 1 0 1.036979 -1.655820 1.704511 31 1 0 4.890339 -1.253149 -1.682325 32 1 0 3.632535 -0.711770 2.095769 33 1 0 5.690076 -1.667901 1.675606 34 1 0 6.264063 -1.809003 0.063041 35 1 0 1.419670 0.987340 3.609759 36 1 0 0.584299 3.824731 0.198778 37 1 0 3.213398 0.053697 -3.584004 38 1 0 0.869527 -2.838364 -0.397078 39 1 0 -2.072586 3.172689 0.861638 40 1 0 -2.780471 -1.099932 0.057189 41 6 0 -3.829089 -0.801629 -0.078765 42 17 0 -4.849066 -2.252962 0.006007 43 17 0 -3.957118 -0.034456 -1.671008 44 17 0 -4.278272 0.356166 1.187754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3006022 0.1063458 0.0993050 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3386.8127404852 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3386.7673171705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68887 LenP2D= 141371. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.60D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000484 0.000500 Ang= -0.08 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2968 2926. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2968 2926. Error on total polarization charges = 0.01140 SCF Done: E(RwB97XD) = -2614.94032475 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68887 LenP2D= 141371. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238669 -0.000098078 0.000226918 2 6 0.002359840 -0.000398924 -0.000816211 3 6 -0.000201314 0.000476467 0.000255102 4 6 0.000077014 -0.000056452 -0.000058818 5 6 0.000073461 -0.000056491 0.000011059 6 6 0.000067047 -0.000106750 -0.000139275 7 6 -0.000140691 0.000145874 -0.000095595 8 6 0.000137469 0.000069703 0.000069817 9 6 0.000094783 -0.000040518 0.000035468 10 6 0.000029229 0.000115775 0.000077680 11 6 -0.000112696 -0.000110395 -0.000271675 12 7 -0.000080845 0.000108485 -0.000286340 13 7 -0.000172311 0.000044835 -0.000224824 14 7 -0.000057178 0.000165135 0.000005060 15 8 0.000546063 0.000549626 0.000612245 16 8 -0.000214505 -0.000675230 0.000274184 17 8 -0.001625121 0.001482898 -0.000471535 18 8 0.000026552 0.000038274 0.000151487 19 8 0.000410779 -0.000398988 -0.000005407 20 8 -0.000009686 0.000028517 -0.000042952 21 8 -0.000094995 -0.000219591 0.000197750 22 8 0.000009383 -0.000000950 0.000219919 23 1 -0.000238841 -0.000409782 0.000545990 24 1 -0.000059953 -0.000042284 -0.000080182 25 1 -0.000044975 0.000008761 -0.000026299 26 1 0.000009708 0.000026426 0.000057969 27 1 0.000024073 -0.000003248 0.000017697 28 1 -0.000095336 0.000082731 0.000023898 29 1 -0.000056065 -0.000001445 -0.000026416 30 1 -0.000105212 -0.000030210 0.000083076 31 1 -0.000025365 0.000021652 0.000051870 32 1 -0.000080679 -0.000001922 0.000004213 33 1 0.000041604 -0.000019738 0.000020122 34 1 0.000035188 -0.000043403 -0.000019922 35 1 -0.000009345 -0.000009457 -0.000014301 36 1 -0.000173994 0.000094449 0.000094495 37 1 -0.000008864 0.000001182 -0.000035918 38 1 0.000081257 -0.000064746 -0.000119817 39 1 -0.000038204 -0.000160485 0.000000920 40 1 -0.000755620 0.001171599 -0.000822535 41 6 -0.000123360 -0.000459425 0.000824202 42 17 0.000054367 -0.001950457 0.002213833 43 17 0.000727243 0.000175562 -0.001917673 44 17 -0.000518571 0.000551016 -0.000599281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359840 RMS 0.000496526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255677 RMS 0.000461856 Search for a local minimum. Step number 17 out of a maximum of 264 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 9 10 11 12 14 15 13 16 17 DE= 1.71D-04 DEPred=-1.69D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.23D-01 DXMaxT set to 7.82D-02 ITU= -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00414 0.00923 0.00989 0.01135 Eigenvalues --- 0.01190 0.01264 0.01395 0.01485 0.01503 Eigenvalues --- 0.01515 0.01564 0.01639 0.01681 0.01718 Eigenvalues --- 0.01886 0.02199 0.02430 0.02551 0.02576 Eigenvalues --- 0.02650 0.02802 0.03013 0.03198 0.03547 Eigenvalues --- 0.03932 0.04320 0.04568 0.04803 0.04933 Eigenvalues --- 0.05045 0.05059 0.05190 0.05374 0.05533 Eigenvalues --- 0.05621 0.05639 0.05930 0.05942 0.05993 Eigenvalues --- 0.06188 0.06473 0.06632 0.06803 0.07115 Eigenvalues --- 0.07536 0.07756 0.07824 0.08348 0.08699 Eigenvalues --- 0.09072 0.10012 0.11093 0.11318 0.11402 Eigenvalues --- 0.11759 0.12245 0.13317 0.13833 0.14142 Eigenvalues --- 0.14228 0.14570 0.15477 0.15804 0.15942 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16125 0.16289 0.17932 0.18966 0.19500 Eigenvalues --- 0.21294 0.22105 0.22239 0.23193 0.24638 Eigenvalues --- 0.25041 0.25874 0.26330 0.26507 0.27146 Eigenvalues --- 0.27490 0.28597 0.29049 0.29216 0.29634 Eigenvalues --- 0.29803 0.30488 0.31122 0.33261 0.33921 Eigenvalues --- 0.34138 0.34374 0.34531 0.34574 0.34616 Eigenvalues --- 0.34645 0.34725 0.35247 0.35568 0.36916 Eigenvalues --- 0.39109 0.42253 0.43059 0.43314 0.43387 Eigenvalues --- 0.44502 0.45154 0.45843 0.46454 0.46758 Eigenvalues --- 0.47293 0.47300 0.53866 0.55028 0.55354 Eigenvalues --- 0.56140 0.56183 0.56287 0.58394 0.59169 Eigenvalues --- 0.76626 Eigenvalue 1 is 1.49D-05 Eigenvector: D147 D146 D145 A75 R38 1 0.55677 0.50339 0.43351 -0.28944 0.23315 A88 D30 D31 D33 D28 1 -0.21716 0.04758 -0.04688 -0.04647 0.04286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-9.90664022D-04. DidBck=T Rises=T En-DIIS coefs: 0.41647 0.58353 Iteration 1 RMS(Cart)= 0.03057554 RMS(Int)= 0.00110261 Iteration 2 RMS(Cart)= 0.00127929 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51011 -0.00004 -0.00010 0.00000 -0.00010 2.51000 R2 2.50428 -0.00031 -0.00019 0.00000 -0.00019 2.50409 R3 2.52145 0.00000 0.00019 0.00000 0.00019 2.52163 R4 2.91742 -0.00004 0.00157 0.00000 0.00157 2.91900 R5 2.75862 0.00121 0.00545 0.00000 0.00545 2.76406 R6 2.79110 0.00061 0.00283 0.00000 0.00282 2.79393 R7 2.40926 0.00093 -0.00162 0.00000 -0.00162 2.40765 R8 2.88680 -0.00086 -0.00106 0.00000 -0.00107 2.88573 R9 2.68349 0.00011 0.00060 0.00000 0.00060 2.68409 R10 2.05566 -0.00070 -0.00091 0.00000 -0.00091 2.05475 R11 2.06164 0.00006 -0.00005 0.00000 -0.00005 2.06159 R12 2.89389 -0.00005 -0.00014 0.00000 -0.00014 2.89375 R13 2.88793 -0.00025 -0.00028 0.00000 -0.00028 2.88766 R14 2.89104 -0.00044 -0.00197 0.00000 -0.00197 2.88908 R15 2.75181 -0.00002 0.00027 0.00000 0.00027 2.75208 R16 2.90903 0.00010 -0.00006 0.00000 -0.00006 2.90897 R17 2.67092 0.00007 0.00032 0.00000 0.00032 2.67124 R18 2.06313 -0.00003 -0.00012 0.00000 -0.00012 2.06300 R19 2.91415 -0.00002 0.00053 0.00000 0.00053 2.91468 R20 2.66026 0.00081 0.00036 0.00000 0.00036 2.66061 R21 2.06578 0.00005 0.00023 0.00000 0.00023 2.06600 R22 2.89806 0.00012 -0.00079 0.00000 -0.00078 2.89728 R23 2.67281 0.00024 -0.00005 0.00000 -0.00005 2.67276 R24 2.89102 0.00006 0.00071 0.00000 0.00071 2.89173 R25 2.65730 0.00031 -0.00032 0.00000 -0.00032 2.65699 R26 2.06267 0.00000 0.00004 0.00000 0.00004 2.06271 R27 2.86611 0.00013 0.00018 0.00000 0.00018 2.86628 R28 2.06296 -0.00003 -0.00030 0.00000 -0.00030 2.06266 R29 2.76867 0.00003 0.00025 0.00000 0.00025 2.76893 R30 2.64350 -0.00003 -0.00015 0.00000 -0.00015 2.64335 R31 2.05667 0.00002 0.00017 0.00000 0.00017 2.05684 R32 2.66025 -0.00000 0.00053 0.00000 0.00053 2.66079 R33 2.06433 0.00000 -0.00011 0.00000 -0.00011 2.06422 R34 1.89979 -0.00001 -0.00002 0.00000 -0.00002 1.89976 R35 1.90284 0.00002 -0.00003 0.00000 -0.00003 1.90281 R36 1.89449 -0.00001 -0.00000 0.00000 -0.00000 1.89448 R37 1.89442 0.00000 -0.00008 0.00000 -0.00008 1.89435 R38 3.59070 -0.00064 -0.00308 0.00000 -0.00308 3.58762 R39 1.80833 -0.00002 0.00007 0.00000 0.00007 1.80840 R40 1.81830 -0.00011 0.00017 0.00000 0.00017 1.81847 R41 1.80721 0.00003 0.00006 0.00000 0.00006 1.80727 R42 1.82604 0.00011 0.00100 0.00000 0.00100 1.82704 R43 1.80859 -0.00016 -0.00025 0.00000 -0.00025 1.80834 R44 2.07618 -0.00017 0.00232 0.00000 0.00232 2.07850 R45 3.35601 -0.00295 -0.00359 0.00000 -0.00359 3.35242 R46 3.34870 0.00068 0.00215 0.00000 0.00215 3.35086 R47 3.35197 -0.00061 -0.00226 0.00000 -0.00226 3.34971 A1 2.10360 0.00002 0.00005 0.00000 0.00005 2.10365 A2 2.08766 0.00010 0.00031 0.00000 0.00031 2.08797 A3 2.09171 -0.00011 -0.00034 0.00000 -0.00034 2.09137 A4 1.84589 -0.00013 -0.00099 0.00000 -0.00100 1.84489 A5 1.88606 -0.00031 -0.00028 0.00000 -0.00028 1.88578 A6 1.98678 -0.00184 -0.00701 0.00000 -0.00701 1.97977 A7 1.86833 -0.00007 -0.00161 0.00000 -0.00161 1.86672 A8 1.95703 0.00102 0.00615 0.00000 0.00615 1.96319 A9 1.91426 0.00133 0.00364 0.00000 0.00365 1.91791 A10 1.92627 -0.00019 -0.00131 0.00000 -0.00131 1.92496 A11 1.93457 -0.00012 -0.00081 0.00000 -0.00081 1.93376 A12 1.89148 0.00002 0.00088 0.00000 0.00088 1.89236 A13 1.94792 0.00025 0.00074 0.00000 0.00074 1.94866 A14 1.86182 0.00003 0.00004 0.00000 0.00004 1.86186 A15 1.89929 0.00001 0.00054 0.00000 0.00054 1.89984 A16 1.86863 -0.00010 0.00188 0.00000 0.00188 1.87050 A17 1.86785 0.00016 -0.00025 0.00000 -0.00025 1.86759 A18 1.91881 0.00002 0.00084 0.00000 0.00084 1.91965 A19 1.96666 0.00000 -0.00132 0.00000 -0.00132 1.96534 A20 1.89735 0.00010 -0.00028 0.00000 -0.00028 1.89707 A21 1.94279 -0.00017 -0.00071 0.00000 -0.00071 1.94208 A22 1.88026 0.00011 -0.00002 0.00000 -0.00002 1.88024 A23 1.88096 0.00005 0.00096 0.00000 0.00096 1.88192 A24 1.90127 -0.00009 -0.00027 0.00000 -0.00027 1.90100 A25 1.98037 -0.00006 0.00057 0.00000 0.00057 1.98093 A26 1.89725 0.00000 -0.00044 0.00000 -0.00044 1.89680 A27 1.92198 -0.00002 -0.00080 0.00000 -0.00080 1.92118 A28 1.91444 -0.00018 -0.00165 0.00000 -0.00165 1.91278 A29 1.96054 -0.00016 0.00159 0.00000 0.00159 1.96212 A30 1.89159 -0.00005 -0.00075 0.00000 -0.00075 1.89084 A31 1.89974 0.00043 0.00104 0.00000 0.00104 1.90078 A32 1.92602 -0.00003 0.00079 0.00000 0.00079 1.92680 A33 1.87122 -0.00000 -0.00097 0.00000 -0.00097 1.87025 A34 1.95017 -0.00016 -0.00138 0.00000 -0.00139 1.94879 A35 1.92906 0.00031 0.00151 0.00000 0.00151 1.93057 A36 1.90057 -0.00032 -0.00299 0.00000 -0.00299 1.89758 A37 1.83752 -0.00005 0.00042 0.00000 0.00043 1.83795 A38 1.93845 0.00028 0.00294 0.00000 0.00294 1.94139 A39 1.90735 -0.00003 -0.00031 0.00000 -0.00031 1.90704 A40 1.91720 -0.00015 -0.00002 0.00000 -0.00002 1.91718 A41 1.89970 0.00051 0.00129 0.00000 0.00129 1.90100 A42 1.91756 -0.00003 -0.00086 0.00000 -0.00086 1.91670 A43 1.93984 -0.00030 -0.00029 0.00000 -0.00029 1.93955 A44 1.91045 0.00003 -0.00017 0.00000 -0.00017 1.91028 A45 1.87867 -0.00006 0.00004 0.00000 0.00004 1.87871 A46 1.88725 0.00011 -0.00019 0.00000 -0.00019 1.88705 A47 1.95899 -0.00014 -0.00189 0.00000 -0.00189 1.95710 A48 1.89567 -0.00005 0.00022 0.00000 0.00022 1.89589 A49 1.96566 0.00001 -0.00093 0.00000 -0.00093 1.96473 A50 1.89664 -0.00002 0.00190 0.00000 0.00190 1.89854 A51 1.85768 0.00009 0.00106 0.00000 0.00106 1.85874 A52 1.89797 0.00005 0.00043 0.00000 0.00043 1.89840 A53 1.91091 0.00004 0.00033 0.00000 0.00033 1.91124 A54 1.93353 0.00000 -0.00026 0.00000 -0.00026 1.93327 A55 1.88520 -0.00003 0.00031 0.00000 0.00031 1.88551 A56 1.89589 -0.00003 -0.00048 0.00000 -0.00048 1.89541 A57 1.93918 -0.00003 -0.00031 0.00000 -0.00031 1.93887 A58 1.92191 0.00035 0.00182 0.00000 0.00182 1.92373 A59 1.91526 -0.00005 -0.00200 0.00000 -0.00200 1.91327 A60 1.85937 -0.00006 0.00130 0.00000 0.00130 1.86066 A61 1.95171 -0.00027 0.00027 0.00000 0.00027 1.95197 A62 1.89277 -0.00011 -0.00113 0.00000 -0.00112 1.89164 A63 1.92045 0.00015 -0.00020 0.00000 -0.00020 1.92025 A64 2.18997 -0.00006 -0.00065 0.00000 -0.00065 2.18932 A65 2.06168 -0.00003 -0.00023 0.00000 -0.00023 2.06145 A66 2.02651 0.00009 0.00064 0.00000 0.00064 2.02715 A67 2.13048 0.00003 -0.00079 0.00000 -0.00079 2.12969 A68 2.08549 -0.00010 -0.00074 0.00000 -0.00075 2.08474 A69 2.04043 0.00007 0.00103 0.00000 0.00103 2.04146 A70 2.10953 -0.00001 -0.00039 0.00000 -0.00039 2.10914 A71 2.11619 -0.00005 0.00002 0.00000 0.00003 2.11621 A72 2.05727 0.00006 0.00044 0.00000 0.00044 2.05771 A73 1.99694 -0.00030 -0.00125 0.00000 -0.00125 1.99569 A74 2.01676 0.00002 -0.00022 0.00000 -0.00022 2.01654 A75 1.89673 0.00050 -0.02826 0.00000 -0.02825 1.86848 A76 1.90279 -0.00001 -0.00039 0.00000 -0.00039 1.90240 A77 1.85234 0.00011 -0.00132 0.00000 -0.00132 1.85101 A78 1.91053 -0.00002 -0.00012 0.00000 -0.00012 1.91041 A79 1.80590 0.00001 -0.00191 0.00000 -0.00191 1.80399 A80 1.89938 0.00001 0.00055 0.00000 0.00055 1.89994 A81 1.89692 -0.00103 -0.01359 0.00000 -0.01353 1.88340 A82 1.87307 0.00326 0.00896 0.00000 0.00894 1.88201 A83 1.90770 -0.00011 0.00821 0.00000 0.00823 1.91593 A84 1.93392 -0.00207 -0.00459 0.00000 -0.00457 1.92935 A85 1.93253 -0.00089 -0.00432 0.00000 -0.00422 1.92831 A86 1.91845 0.00098 0.00542 0.00000 0.00537 1.92381 A87 3.22490 -0.00023 0.02958 0.00000 0.02954 3.25444 A88 2.97406 0.00083 -0.01698 0.00000 -0.01700 2.95706 D1 -0.04337 0.00008 -0.00082 0.00000 -0.00082 -0.04419 D2 -3.07284 0.00003 0.00173 0.00000 0.00173 -3.07111 D3 3.12031 0.00002 -0.00203 0.00000 -0.00203 3.11827 D4 0.09084 -0.00003 0.00052 0.00000 0.00052 0.09136 D5 0.18958 -0.00008 0.00237 0.00000 0.00237 0.19196 D6 3.07685 -0.00008 0.00022 0.00000 0.00022 3.07707 D7 -2.97414 -0.00001 0.00359 0.00000 0.00359 -2.97055 D8 -0.08688 -0.00001 0.00144 0.00000 0.00144 -0.08544 D9 -3.10776 -0.00000 0.00461 0.00000 0.00461 -3.10315 D10 0.05526 0.00005 -0.00006 0.00000 -0.00006 0.05520 D11 0.05577 -0.00006 0.00340 0.00000 0.00340 0.05917 D12 -3.06440 -0.00001 -0.00127 0.00000 -0.00127 -3.06566 D13 -1.07214 0.00012 0.00038 0.00000 0.00038 -1.07175 D14 3.05543 0.00025 0.00018 0.00000 0.00017 3.05561 D15 0.97696 0.00013 0.00074 0.00000 0.00074 0.97770 D16 0.92382 -0.00017 -0.00207 0.00000 -0.00207 0.92174 D17 -1.23180 -0.00003 -0.00228 0.00000 -0.00228 -1.23408 D18 2.97291 -0.00015 -0.00172 0.00000 -0.00172 2.97119 D19 3.05476 0.00009 -0.00225 0.00000 -0.00225 3.05252 D20 0.89915 0.00022 -0.00245 0.00000 -0.00245 0.89669 D21 -1.17933 0.00010 -0.00189 0.00000 -0.00189 -1.18122 D22 1.04351 -0.00016 -0.00266 0.00000 -0.00266 1.04085 D23 -0.96464 0.00028 -0.00115 0.00000 -0.00115 -0.96578 D24 -3.06474 -0.00192 -0.00827 0.00000 -0.00826 -3.07301 D25 -1.03076 0.00008 0.00334 0.00000 0.00334 -1.02742 D26 0.95031 -0.00025 0.00127 0.00000 0.00127 0.95158 D27 3.07749 0.00172 0.00989 0.00000 0.00989 3.08738 D28 2.74528 0.00056 -0.02451 0.00000 -0.02451 2.72077 D29 0.65062 0.00130 -0.02266 0.00000 -0.02267 0.62795 D30 -1.42260 -0.00013 -0.02702 0.00000 -0.02701 -1.44961 D31 1.24181 0.00012 0.01380 0.00000 0.01380 1.25561 D32 -3.00128 0.00015 0.01443 0.00000 0.01443 -2.98685 D33 -0.90590 0.00010 0.01309 0.00000 0.01309 -0.89281 D34 -0.92537 0.00002 0.01436 0.00000 0.01436 -0.91102 D35 1.11472 0.00005 0.01498 0.00000 0.01498 1.12971 D36 -3.07308 -0.00000 0.01364 0.00000 0.01364 -3.05944 D37 -3.00850 0.00006 0.01363 0.00000 0.01363 -2.99487 D38 -0.96840 0.00009 0.01426 0.00000 0.01426 -0.95415 D39 1.12698 0.00004 0.01291 0.00000 0.01292 1.13990 D40 -1.57459 0.00002 0.00180 0.00000 0.00180 -1.57279 D41 0.58488 -0.00010 0.00033 0.00000 0.00033 0.58521 D42 2.65733 0.00008 0.00142 0.00000 0.00142 2.65875 D43 1.10552 0.00000 -0.00063 0.00000 -0.00063 1.10489 D44 -3.03465 0.00003 0.00061 0.00000 0.00061 -3.03404 D45 -0.94962 -0.00001 0.00005 0.00000 0.00005 -0.94957 D46 -1.00722 -0.00003 0.00005 0.00000 0.00005 -1.00717 D47 1.13580 -0.00001 0.00128 0.00000 0.00128 1.13709 D48 -3.06235 -0.00005 0.00073 0.00000 0.00073 -3.06162 D49 -3.11950 0.00007 0.00057 0.00000 0.00057 -3.11893 D50 -0.97648 0.00009 0.00181 0.00000 0.00181 -0.97467 D51 1.10855 0.00005 0.00125 0.00000 0.00125 1.10981 D52 -1.10947 0.00000 0.00257 0.00000 0.00257 -1.10690 D53 2.99492 0.00001 0.00518 0.00000 0.00518 3.00010 D54 0.94577 0.00001 0.00485 0.00000 0.00485 0.95062 D55 0.93947 0.00014 0.00270 0.00000 0.00270 0.94217 D56 -1.23933 0.00014 0.00531 0.00000 0.00531 -1.23402 D57 2.99470 0.00014 0.00498 0.00000 0.00498 2.99968 D58 3.10158 -0.00002 0.00069 0.00000 0.00068 3.10226 D59 0.92278 -0.00001 0.00329 0.00000 0.00329 0.92608 D60 -1.12637 -0.00001 0.00296 0.00000 0.00296 -1.12341 D61 1.10152 -0.00004 0.00081 0.00000 0.00081 1.10233 D62 -3.04744 -0.00004 -0.00027 0.00000 -0.00027 -3.04771 D63 -0.92675 -0.00010 -0.00111 0.00000 -0.00111 -0.92786 D64 -0.94788 -0.00002 -0.00058 0.00000 -0.00058 -0.94846 D65 1.18635 -0.00002 -0.00166 0.00000 -0.00166 1.18469 D66 -2.97615 -0.00008 -0.00250 0.00000 -0.00250 -2.97864 D67 -3.08465 -0.00002 0.00126 0.00000 0.00126 -3.08339 D68 -0.95042 -0.00002 0.00018 0.00000 0.00018 -0.95024 D69 1.17027 -0.00007 -0.00065 0.00000 -0.00065 1.16961 D70 -2.66551 0.00000 -0.00654 0.00000 -0.00654 -2.67205 D71 0.72421 0.00003 -0.00420 0.00000 -0.00420 0.72001 D72 -0.62521 -0.00005 -0.00397 0.00000 -0.00397 -0.62918 D73 2.76451 -0.00003 -0.00163 0.00000 -0.00163 2.76288 D74 1.55105 -0.00010 -0.00632 0.00000 -0.00632 1.54472 D75 -1.34242 -0.00007 -0.00398 0.00000 -0.00398 -1.34641 D76 -1.12608 -0.00011 -0.00036 0.00000 -0.00036 -1.12644 D77 0.98911 0.00020 0.00086 0.00000 0.00086 0.98997 D78 3.05327 0.00007 0.00013 0.00000 0.00013 3.05340 D79 3.07635 -0.00022 -0.00189 0.00000 -0.00189 3.07446 D80 -1.09164 0.00010 -0.00067 0.00000 -0.00067 -1.09231 D81 0.97252 -0.00004 -0.00140 0.00000 -0.00140 0.97112 D82 0.93165 -0.00016 -0.00092 0.00000 -0.00093 0.93073 D83 3.04684 0.00016 0.00030 0.00000 0.00030 3.04714 D84 -1.17218 0.00002 -0.00044 0.00000 -0.00044 -1.17262 D85 2.97843 -0.00008 0.00061 0.00000 0.00061 2.97904 D86 -1.22441 0.00007 0.00158 0.00000 0.00158 -1.22283 D87 0.90661 0.00001 0.00082 0.00000 0.00082 0.90742 D88 -3.09830 0.00041 0.00366 0.00000 0.00366 -3.09464 D89 1.09019 0.00016 0.00233 0.00000 0.00233 1.09252 D90 -0.97227 0.00008 0.00093 0.00000 0.00093 -0.97134 D91 1.03346 0.00044 0.00208 0.00000 0.00208 1.03554 D92 -1.06124 0.00019 0.00075 0.00000 0.00075 -1.06049 D93 -3.12370 0.00011 -0.00065 0.00000 -0.00065 -3.12435 D94 -1.01548 0.00021 0.00218 0.00000 0.00218 -1.01330 D95 -3.11018 -0.00004 0.00086 0.00000 0.00086 -3.10932 D96 1.11055 -0.00012 -0.00055 0.00000 -0.00055 1.11000 D97 -1.04109 -0.00007 0.00078 0.00000 0.00078 -1.04031 D98 1.08251 -0.00010 0.00045 0.00000 0.00045 1.08296 D99 -3.11724 0.00009 0.00140 0.00000 0.00140 -3.11583 D100 3.08317 -0.00011 -0.00101 0.00000 -0.00100 3.08216 D101 -1.07248 -0.00025 -0.00055 0.00000 -0.00055 -1.07303 D102 0.98060 -0.00004 -0.00024 0.00000 -0.00024 0.98036 D103 -1.09142 -0.00017 -0.00159 0.00000 -0.00159 -1.09301 D104 1.03612 -0.00031 -0.00114 0.00000 -0.00114 1.03498 D105 3.08920 -0.00010 -0.00083 0.00000 -0.00083 3.08837 D106 0.99186 0.00011 0.00194 0.00000 0.00194 0.99380 D107 3.11940 -0.00003 0.00240 0.00000 0.00240 3.12180 D108 -1.11071 0.00019 0.00271 0.00000 0.00271 -1.10800 D109 0.66677 -0.00003 0.00444 0.00000 0.00445 0.67121 D110 -1.48794 0.00021 0.00630 0.00000 0.00630 -1.48164 D111 2.77553 0.00013 0.00428 0.00000 0.00428 2.77981 D112 1.13188 0.00013 -0.00201 0.00000 -0.00201 1.12987 D113 -2.97648 0.00003 -0.00520 0.00000 -0.00520 -2.98168 D114 -0.92273 0.00014 -0.00321 0.00000 -0.00321 -0.92594 D115 -0.97155 -0.00022 -0.00343 0.00000 -0.00343 -0.97498 D116 1.20328 -0.00031 -0.00662 0.00000 -0.00662 1.19666 D117 -3.02616 -0.00021 -0.00463 0.00000 -0.00463 -3.03079 D118 -3.04444 0.00001 -0.00319 0.00000 -0.00319 -3.04763 D119 -0.86961 -0.00008 -0.00638 0.00000 -0.00638 -0.87599 D120 1.18413 0.00002 -0.00439 0.00000 -0.00439 1.17974 D121 -1.04147 0.00021 -0.00065 0.00000 -0.00064 -1.04211 D122 1.07227 0.00017 -0.00000 0.00000 -0.00000 1.07227 D123 -3.11903 -0.00000 -0.00036 0.00000 -0.00036 -3.11939 D124 -0.79035 0.00003 -0.00198 0.00000 -0.00198 -0.79233 D125 -2.84649 0.00001 -0.00280 0.00000 -0.00280 -2.84929 D126 1.29203 0.00002 -0.00246 0.00000 -0.00246 1.28958 D127 -2.92526 -0.00001 0.00038 0.00000 0.00038 -2.92488 D128 1.30179 -0.00003 -0.00044 0.00000 -0.00044 1.30135 D129 -0.84287 -0.00002 -0.00010 0.00000 -0.00010 -0.84297 D130 1.28131 -0.00005 -0.00210 0.00000 -0.00210 1.27921 D131 -0.77482 -0.00007 -0.00292 0.00000 -0.00292 -0.77774 D132 -2.91949 -0.00006 -0.00258 0.00000 -0.00258 -2.92206 D133 0.36074 -0.00004 0.00097 0.00000 0.00097 0.36171 D134 -2.89097 -0.00000 -0.00159 0.00000 -0.00159 -2.89255 D135 2.43311 0.00002 0.00178 0.00000 0.00178 2.43489 D136 -0.81860 0.00006 -0.00078 0.00000 -0.00078 -0.81938 D137 -1.74501 -0.00005 0.00131 0.00000 0.00131 -1.74370 D138 1.28646 -0.00001 -0.00125 0.00000 -0.00125 1.28522 D139 -2.35480 0.00002 -0.00235 0.00000 -0.00235 -2.35714 D140 1.86429 -0.00005 -0.00323 0.00000 -0.00323 1.86106 D141 -0.21349 0.00003 -0.00266 0.00000 -0.00266 -0.21615 D142 -0.53276 0.00014 0.01506 0.00000 0.01507 -0.51770 D143 -2.67079 -0.00009 0.01397 0.00000 0.01397 -2.65683 D144 1.50776 0.00013 0.01535 0.00000 0.01535 1.52310 D145 -2.98093 0.00120 0.09295 0.00000 0.09302 -2.88792 D146 1.26902 0.00237 0.10804 0.00000 0.10810 1.37712 D147 -0.84120 -0.00080 0.08519 0.00000 0.08507 -0.75613 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.235594 0.001800 NO RMS Displacement 0.030911 0.001200 NO Predicted change in Energy=-2.244805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094814 -0.130448 0.668705 2 6 0 0.742274 1.256425 -1.432542 3 6 0 3.340280 -0.817110 -0.291542 4 6 0 -0.755477 0.504753 0.450969 5 6 0 0.327696 0.908748 1.455171 6 6 0 1.688210 0.811581 0.741598 7 6 0 1.969430 -0.656638 0.361864 8 6 0 0.855621 -1.041487 -0.618920 9 6 0 -0.503563 -0.955765 0.078861 10 6 0 -1.626669 -1.533381 -0.761135 11 6 0 -0.628606 1.446594 -0.746599 12 7 0 -2.908098 -1.148294 -0.163964 13 7 0 -2.070405 0.609058 1.068231 14 7 0 -4.321136 0.133082 1.123992 15 8 0 1.741865 1.602111 -0.422218 16 8 0 0.909827 -0.182028 -1.730350 17 8 0 0.873245 1.938321 -2.500776 18 8 0 0.025443 2.209876 1.917621 19 8 0 1.905183 -1.500203 1.495311 20 8 0 -1.546622 -2.929856 -0.751274 21 8 0 -1.658899 1.243103 -1.684485 22 8 0 4.368492 -0.658003 0.675352 23 1 0 3.457081 -0.121967 -1.119435 24 1 0 3.423579 -1.836037 -0.672345 25 1 0 0.318732 0.203413 2.288367 26 1 0 2.460014 1.184142 1.420408 27 1 0 1.015477 -2.059222 -0.979633 28 1 0 -0.466004 -1.547524 0.995271 29 1 0 -1.586960 -1.145991 -1.777517 30 1 0 -0.654309 2.475282 -0.380076 31 1 0 -3.717305 -1.646418 -0.492152 32 1 0 -2.237262 1.410377 1.654694 33 1 0 -4.488244 0.916335 1.727011 34 1 0 -5.100498 -0.451211 0.887154 35 1 0 0.604098 2.422634 2.649515 36 1 0 2.774460 -1.460594 1.906157 37 1 0 -1.667230 -3.262162 -1.639903 38 1 0 -1.256653 1.514609 -2.520689 39 1 0 4.616441 0.265438 0.714094 40 1 0 2.734557 2.194185 -2.773366 41 6 0 3.758684 2.306053 -3.158608 42 17 0 3.746403 3.598694 -4.373554 43 17 0 4.233195 0.764399 -3.895064 44 17 0 4.858121 2.714407 -1.829488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.589325 0.000000 3 C 6.542478 3.514408 0.000000 4 C 2.433801 2.521088 4.367364 0.000000 5 C 3.662245 2.937965 3.886547 1.531306 0.000000 6 C 4.875455 2.412378 2.539556 2.479963 1.539359 7 C 5.100745 2.895793 1.527063 2.963425 2.518143 8 C 4.253693 2.440334 2.516158 2.476117 2.895510 9 C 2.782741 2.954697 3.864136 1.528083 2.462038 10 C 2.483569 3.720980 5.040251 2.526293 3.833477 11 C 3.251512 1.544666 4.591675 1.528833 2.459996 12 N 1.328236 4.551613 6.258449 2.782891 4.162138 13 N 1.325106 3.818915 5.758336 1.456340 2.447534 14 N 1.334391 5.782377 7.848814 3.647605 4.724720 15 O 5.252175 1.462680 2.902523 2.864152 2.450554 16 O 4.668541 1.478483 2.894926 2.828968 3.417047 17 O 5.483696 1.274072 4.308059 3.663421 4.123973 18 O 4.095475 3.556192 5.003117 2.380830 1.413559 19 O 5.249712 4.186130 2.391435 3.491362 2.879778 20 O 3.499988 4.819556 5.343862 3.723954 4.807946 21 O 3.079935 2.414391 5.583597 2.433412 3.730387 22 O 7.481931 4.610608 1.420359 5.259031 4.403505 23 H 6.791528 3.060748 1.087324 4.539228 4.181389 24 H 6.870001 4.163006 1.090946 4.919923 4.652382 25 H 3.793029 3.890165 4.102090 2.149597 1.091694 26 H 5.757545 3.330942 2.776806 3.426480 2.150309 27 H 4.830288 3.357572 2.724155 3.428829 3.900020 28 H 3.004229 3.900813 4.083771 2.142872 2.621973 29 H 3.047779 3.363918 5.156935 2.895250 4.282305 30 H 3.721000 2.131605 5.177299 2.140995 2.605090 31 H 2.008295 5.403580 7.108973 3.780137 5.165557 32 H 2.020325 4.293292 6.313359 2.113006 2.621154 33 H 2.038974 6.120193 8.268324 3.966262 4.823613 34 H 2.042884 6.514215 8.530529 4.470271 5.624715 35 H 4.911598 4.247626 5.160663 3.218745 1.948001 36 H 6.144018 4.760135 2.358835 4.294254 3.435670 37 H 4.144309 5.125070 5.733368 4.403713 5.563785 38 H 4.032033 2.290509 5.615853 3.178323 4.322579 39 H 7.721545 4.538643 1.952384 5.383681 4.399588 40 H 7.157747 2.578060 3.948955 5.042901 5.032479 41 C 8.219204 3.630393 4.260197 6.054038 5.917017 42 Cl 9.280795 4.812543 6.027196 7.288034 7.273060 43 Cl 8.679198 4.300307 4.035325 6.621350 6.625615 44 Cl 8.808141 4.384458 4.140137 6.449461 5.879977 6 7 8 9 10 6 C 0.000000 7 C 1.542385 0.000000 8 C 2.445011 1.533172 0.000000 9 C 2.892508 2.507042 1.530237 0.000000 10 C 4.329604 3.868039 2.534550 1.516772 0.000000 11 C 2.825882 3.521657 2.899962 2.543294 3.142704 12 N 5.078111 4.930365 3.792621 2.424422 1.465253 13 N 3.778213 4.291993 3.759309 2.425390 2.851934 14 N 6.059606 6.385586 5.587142 4.105088 3.686591 15 O 1.407937 2.401775 2.795127 3.440313 4.614455 16 O 2.775548 2.392775 1.406017 2.422722 3.033042 17 O 3.527988 4.016235 3.524337 4.114105 4.618294 18 O 2.470436 3.796889 4.206495 3.698942 4.890519 19 O 2.441210 1.414366 2.404574 2.846893 4.191256 20 O 5.166348 4.332345 3.058467 2.382043 1.398802 21 O 4.156348 4.578355 3.560560 3.046180 2.926172 22 O 3.057446 2.419458 3.763305 4.917457 6.226695 23 H 2.732006 2.166386 2.804216 4.221117 5.288192 24 H 3.467077 2.138953 2.688601 4.094098 5.060088 25 H 2.153563 2.678788 3.207857 2.627124 4.012543 26 H 1.093282 2.179372 3.418532 3.893808 5.370757 27 H 3.414194 2.162610 1.091537 2.155344 2.702810 28 H 3.204742 2.669498 2.146713 1.091512 2.105304 29 H 4.572174 4.179035 2.705452 2.157794 1.088431 30 H 3.084388 4.152518 3.834658 3.464886 4.142471 31 H 6.064940 5.835063 4.614506 3.336345 2.110898 32 H 4.074510 4.862120 4.554874 3.329804 3.856782 33 H 6.255446 6.785236 6.155758 4.700941 4.514487 34 H 6.906692 7.092391 6.171874 4.694649 3.994426 35 H 2.722304 4.071780 4.769284 4.387341 5.679693 36 H 2.774692 1.918140 3.199001 3.786727 5.146812 37 H 5.790156 4.901135 3.512631 3.102859 1.939733 38 H 4.450729 4.840562 3.822572 3.664363 3.538812 39 H 2.978853 2.825060 4.198661 5.301821 6.662468 40 H 3.919363 4.306075 4.317593 5.342546 6.079811 41 C 4.661750 4.936871 5.107232 6.267967 7.034995 42 Cl 6.178102 6.609817 6.632133 7.656978 8.261821 43 Cl 5.289406 5.026472 5.040075 6.417782 7.031310 44 Cl 4.503283 4.950809 5.620696 6.771972 7.825444 11 12 13 14 15 11 C 0.000000 12 N 3.502712 0.000000 13 N 2.464520 2.303980 0.000000 14 N 4.342718 2.301615 2.301185 0.000000 15 O 2.397611 5.408658 4.212006 6.427191 0.000000 16 O 2.446825 4.238371 4.164091 5.967372 2.363609 17 O 2.361036 5.411695 4.813504 6.586306 2.277704 18 O 2.847534 4.920972 2.770679 4.882179 2.964848 19 O 4.486631 5.103402 4.520694 6.447677 3.650746 20 O 4.471698 2.317867 4.013584 4.538296 5.609024 21 O 1.408027 3.096977 2.854609 4.025816 3.645188 22 O 5.605556 7.341226 6.574130 8.737089 3.634824 23 H 4.392292 6.517805 5.989439 8.099300 2.529926 24 H 5.215495 6.389177 6.260348 8.190535 3.835569 25 H 3.413791 4.272409 2.713163 4.784255 3.365849 26 H 3.782112 6.063590 4.580332 6.868521 2.021314 27 H 3.879183 4.109689 4.564661 6.140918 3.774085 28 H 3.467751 2.732587 2.688916 4.207499 4.099288 29 H 2.950039 2.085417 3.378195 4.186944 4.524376 30 H 1.092337 4.272772 2.754217 4.603666 2.550657 31 H 4.378530 1.005311 3.199101 2.478539 6.352981 32 H 2.890552 3.210037 1.006922 2.501131 4.492635 33 H 4.614838 3.214863 2.524750 1.002518 6.625989 34 H 5.125293 2.529306 3.215342 1.002445 7.262817 35 H 3.742434 5.744800 3.597567 5.641560 3.376880 36 H 5.202856 6.055939 5.334631 7.314305 3.983435 37 H 4.903989 2.861221 4.741612 5.119572 6.063484 38 H 1.883206 3.920776 3.789797 4.958162 3.660921 39 H 5.571290 7.706382 6.705028 8.947951 3.367654 40 H 3.997191 7.058378 6.352806 8.319876 2.619901 41 C 5.079840 8.083712 7.397583 9.399253 3.471444 42 Cl 6.076763 9.194398 8.508009 10.359473 4.859792 43 Cl 5.832267 8.281158 8.024575 9.938112 4.355359 44 Cl 5.734472 8.832247 7.799598 9.982236 3.595645 16 17 18 19 20 16 O 0.000000 17 O 2.256275 0.000000 18 O 4.450958 4.507187 0.000000 19 O 3.623977 5.371876 4.180485 0.000000 20 O 3.813566 5.711012 6.000936 4.359588 0.000000 21 O 2.937934 2.749802 4.092288 5.508131 4.277508 22 O 4.239849 5.389382 5.350704 2.729382 6.495010 23 H 2.620177 3.581772 5.141725 3.338386 5.749507 24 H 3.189682 4.908476 5.884273 2.667780 5.089752 25 H 4.080202 5.123796 2.061399 2.459282 4.747245 26 H 3.767861 4.296778 2.688212 2.742108 6.139570 27 H 2.024499 4.279540 5.253517 2.688759 2.715603 28 H 3.344623 5.115374 3.900039 2.423800 2.475681 29 H 2.676826 4.011071 5.245544 4.799160 2.058392 30 H 3.366164 2.668167 2.410791 5.086508 5.490858 31 H 5.008785 6.161013 5.889497 5.965213 2.534999 32 H 4.888603 5.217462 2.414159 5.065247 5.010318 33 H 6.503762 6.903927 4.699251 6.838805 5.439505 34 H 6.561082 7.271419 5.866730 7.109838 4.632295 35 H 5.104993 5.180010 0.956963 4.291114 6.696276 36 H 4.282029 5.881182 4.585802 0.962292 5.281327 37 H 4.017042 5.851507 6.742723 5.069142 0.956366 38 H 2.863014 2.171727 4.671805 5.934186 4.792513 39 H 4.462570 5.210129 5.128994 3.328470 7.095108 40 H 3.172366 1.898486 5.417093 5.705959 6.976614 41 C 4.043075 2.982235 6.301939 6.291424 7.833024 42 Cl 5.415400 3.810404 7.439976 7.989520 9.151995 43 Cl 4.077559 3.822486 7.319965 6.293188 7.545676 44 Cl 4.897774 4.114872 6.135971 6.126751 8.604707 21 22 23 24 25 21 O 0.000000 22 O 6.746293 0.000000 23 H 5.325030 2.083091 0.000000 24 H 6.028028 2.024083 1.771736 0.000000 25 H 4.558019 4.443468 4.644160 4.750289 0.000000 26 H 5.158418 2.755158 3.025040 3.798626 2.510034 27 H 4.307489 3.993132 3.119925 2.437867 4.035442 28 H 4.048666 4.926048 4.679187 4.241821 2.313804 29 H 2.391987 6.459265 5.188839 5.177169 4.688707 30 H 2.056440 6.013313 4.918931 5.941554 3.637141 31 H 3.742730 8.229225 7.361335 7.145674 5.238584 32 H 3.393022 6.990943 6.516856 6.928163 2.896793 33 H 4.444129 9.056837 8.503442 8.713749 4.891871 34 H 4.618293 9.473615 8.795849 8.775516 5.635600 35 H 5.029514 5.249600 5.368379 6.092660 2.266452 36 H 6.313269 2.167942 3.378181 2.685328 2.990920 37 H 4.505493 6.969361 6.032435 5.374602 5.602282 38 H 0.966827 6.824747 5.182777 6.045476 5.227628 39 H 6.788881 0.956935 2.203641 2.785917 4.577389 40 H 4.625221 4.764281 2.936339 4.596926 5.951514 41 C 5.714290 4.884336 3.185038 4.842593 6.776718 42 Cl 6.480524 6.633093 4.951396 6.583272 8.225452 43 Cl 6.311307 4.788553 3.015314 4.219439 7.339793 44 Cl 6.682612 4.229315 3.242238 4.909524 6.623283 26 27 28 29 30 26 H 0.000000 27 H 4.285592 0.000000 28 H 4.025460 2.521283 0.000000 29 H 5.659881 2.871113 3.017636 0.000000 30 H 3.822014 4.869228 4.255586 3.992029 0.000000 31 H 7.058982 4.775696 3.576754 2.537905 5.136431 32 H 4.708553 5.436737 3.510181 4.328739 2.789274 33 H 6.960174 6.816950 4.773307 4.995234 4.644265 34 H 7.753714 6.593613 4.763625 4.464095 5.471639 35 H 2.547349 5.781608 4.432133 6.093804 3.280974 36 H 2.707298 3.432224 3.367177 5.717554 5.698635 37 H 6.794797 3.013293 3.365571 2.122159 5.960825 38 H 5.427252 4.506629 4.729034 2.782122 2.422382 39 H 2.448076 4.608656 5.403439 6.832456 5.819058 40 H 4.322418 4.925869 6.200532 5.551936 4.158276 41 C 4.890052 5.597209 7.067727 6.511523 5.217604 42 Cl 6.407407 7.140637 8.547060 7.595803 6.047826 43 Cl 5.619128 5.179411 7.165392 6.481343 6.258591 44 Cl 4.319080 6.186736 7.381709 7.512952 5.704810 31 32 33 34 35 31 H 0.000000 32 H 4.017894 0.000000 33 H 3.476598 2.305695 0.000000 34 H 2.290028 3.500393 1.717672 0.000000 35 H 6.715787 3.176108 5.389982 6.626260 0.000000 36 H 6.923109 5.781269 7.643871 8.004510 4.510268 37 H 2.851450 5.745601 6.062514 5.106348 7.474955 38 H 4.490196 4.290254 5.370668 5.500272 5.569373 39 H 8.634904 7.012051 9.183952 9.744868 4.949570 40 H 7.847336 6.703808 8.605530 9.043539 5.830839 41 C 8.866929 7.740896 9.685681 10.122045 6.610544 42 Cl 9.913800 8.771132 10.593459 11.060943 7.783361 43 Cl 8.977879 8.548913 10.377588 10.557706 7.664960 44 Cl 9.713043 8.011521 10.160526 10.797007 6.184117 36 37 38 39 40 36 H 0.000000 37 H 5.962282 0.000000 38 H 6.685707 4.874618 0.000000 39 H 2.791612 7.580884 6.820373 0.000000 40 H 5.937755 7.101562 4.056528 4.407259 0.000000 41 C 6.388127 7.921617 5.117317 4.460681 1.099892 42 Cl 8.122552 9.157053 5.727748 6.144244 2.357347 43 Cl 6.382216 7.490925 5.708779 4.651901 2.355507 44 Cl 5.977234 8.850736 6.269588 3.539162 2.381400 41 42 43 44 41 C 0.000000 42 Cl 1.774026 0.000000 43 Cl 1.773196 2.915330 0.000000 44 Cl 1.772590 2.913787 2.908551 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.393866 -0.995914 0.256623 2 6 0 -0.191375 -0.868900 0.110542 3 6 0 -1.099659 2.440878 -0.645404 4 6 0 2.153989 -0.148326 0.690135 5 6 0 1.581921 0.865285 1.685237 6 6 0 0.171827 1.251010 1.203077 7 6 0 0.269919 1.977662 -0.153870 8 6 0 0.871283 0.950642 -1.120415 9 6 0 2.277013 0.562183 -0.657114 10 6 0 3.015978 -0.278168 -1.680999 11 6 0 1.182873 -1.328280 0.645711 12 7 0 4.209639 -0.847815 -1.050411 13 7 0 3.480348 -0.571423 1.117552 14 7 0 5.519241 -1.555405 0.705063 15 8 0 -0.671989 0.132837 1.061840 16 8 0 0.027271 -0.172534 -1.175219 17 8 0 -1.018144 -1.824987 -0.049483 18 8 0 1.595886 0.268836 2.966721 19 8 0 1.126767 3.100036 -0.073129 20 8 0 3.432171 0.535245 -2.740144 21 8 0 1.673058 -2.380380 -0.151374 22 8 0 -1.559762 3.533891 0.136292 23 1 0 -1.809985 1.617656 -0.641333 24 1 0 -0.992942 2.809363 -1.666674 25 1 0 2.209470 1.758570 1.680808 26 1 0 -0.281461 1.904404 1.953326 27 1 0 0.923779 1.374331 -2.124997 28 1 0 2.865320 1.471211 -0.519414 29 1 0 2.388546 -1.093443 -2.036440 30 1 0 1.018961 -1.678187 1.667424 31 1 0 4.896103 -1.237830 -1.672751 32 1 0 3.610298 -0.741870 2.101398 33 1 0 5.663107 -1.705933 1.685720 34 1 0 6.252181 -1.825155 0.076629 35 1 0 1.380215 0.932459 3.621602 36 1 0 0.585296 3.825262 0.253768 37 1 0 3.240779 0.100330 -3.570117 38 1 0 0.869096 -2.815514 -0.466108 39 1 0 -2.061802 3.194757 0.877013 40 1 0 -2.760177 -1.075690 0.040656 41 6 0 -3.815798 -0.792645 -0.083092 42 17 0 -4.800352 -2.253713 0.124517 43 17 0 -4.013796 -0.136048 -1.718299 44 17 0 -4.254938 0.428095 1.124809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993450 0.1066866 0.0994309 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3387.0344494072 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3386.9890171491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68894 LenP2D= 141385. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.60D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 0.000263 -0.000298 Ang= -0.05 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2971 2892. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2673 1715. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94054755 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68894 LenP2D= 141385. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005262 -0.000005612 0.000045760 2 6 0.000504164 -0.000761533 0.001054003 3 6 0.000135497 0.000053664 0.000138735 4 6 -0.000044008 -0.000060027 0.000067690 5 6 -0.000035914 -0.000033795 0.000097344 6 6 0.000016878 -0.000122904 0.000152171 7 6 0.000079416 0.000083617 -0.000033154 8 6 -0.000058532 -0.000138791 0.000234212 9 6 0.000081166 0.000095836 -0.000121344 10 6 -0.000075603 -0.000095323 -0.000089430 11 6 -0.000114658 -0.000175750 -0.000260334 12 7 0.000021804 0.000043960 -0.000080834 13 7 -0.000062065 0.000021908 -0.000044964 14 7 0.000055663 0.000084555 0.000002721 15 8 -0.000267472 0.000316118 -0.000679139 16 8 0.000272234 0.000442874 -0.000098877 17 8 0.000077506 0.000999302 -0.000477102 18 8 0.000012447 -0.000005975 -0.000030281 19 8 -0.000054082 0.000016106 0.000025588 20 8 0.000001851 -0.000064537 0.000024477 21 8 0.000266096 0.000033552 -0.000063944 22 8 -0.000125717 -0.000022010 -0.000067748 23 1 0.000061820 0.000022974 0.000051837 24 1 0.000004000 0.000003754 -0.000023915 25 1 0.000006819 -0.000059415 -0.000001687 26 1 0.000001773 -0.000052090 0.000013345 27 1 -0.000025447 0.000025424 -0.000016945 28 1 0.000047533 -0.000021146 0.000041024 29 1 -0.000037330 -0.000084988 0.000106665 30 1 0.000040528 0.000038655 -0.000090464 31 1 0.000020716 -0.000025562 0.000011645 32 1 0.000015421 0.000030563 -0.000015918 33 1 -0.000004383 -0.000039387 0.000037850 34 1 -0.000014700 -0.000020533 0.000008549 35 1 -0.000031639 -0.000003971 -0.000030424 36 1 -0.000099570 -0.000021586 0.000048160 37 1 -0.000000420 0.000003064 0.000016933 38 1 -0.000152286 0.000085358 0.000138255 39 1 0.000034568 0.000042848 -0.000062777 40 1 0.000638777 0.000009490 -0.000541604 41 6 -0.001010829 0.000045580 -0.000040041 42 17 0.000242089 -0.000906368 0.000834732 43 17 0.000030659 0.000358575 -0.000257272 44 17 -0.000449513 -0.000136473 -0.000023499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054003 RMS 0.000252749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405480 RMS 0.000258057 Search for a local minimum. Step number 18 out of a maximum of 264 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 11 12 14 15 13 16 17 18 DE= -2.23D-04 DEPred=-2.24D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.3148D-01 5.6470D-01 Trust test= 9.93D-01 RLast= 1.88D-01 DXMaxT set to 1.31D-01 ITU= 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00409 0.00916 0.01020 0.01107 Eigenvalues --- 0.01199 0.01252 0.01373 0.01436 0.01503 Eigenvalues --- 0.01510 0.01526 0.01599 0.01680 0.01706 Eigenvalues --- 0.01855 0.02174 0.02498 0.02551 0.02596 Eigenvalues --- 0.02622 0.02772 0.03011 0.03201 0.03542 Eigenvalues --- 0.03974 0.04328 0.04592 0.04801 0.04935 Eigenvalues --- 0.05029 0.05086 0.05185 0.05376 0.05530 Eigenvalues --- 0.05618 0.05656 0.05926 0.05944 0.06002 Eigenvalues --- 0.06189 0.06474 0.06628 0.06819 0.07123 Eigenvalues --- 0.07540 0.07756 0.07943 0.08630 0.08868 Eigenvalues --- 0.09210 0.09986 0.11048 0.11234 0.11368 Eigenvalues --- 0.11777 0.12069 0.13439 0.13817 0.14224 Eigenvalues --- 0.14394 0.15124 0.15524 0.15934 0.15958 Eigenvalues --- 0.15992 0.16000 0.16002 0.16006 0.16016 Eigenvalues --- 0.16246 0.16486 0.17987 0.19016 0.19804 Eigenvalues --- 0.21376 0.22104 0.22218 0.23162 0.24661 Eigenvalues --- 0.25034 0.25877 0.26357 0.26517 0.27475 Eigenvalues --- 0.27625 0.28672 0.29047 0.29327 0.29649 Eigenvalues --- 0.29899 0.30690 0.31268 0.32835 0.33740 Eigenvalues --- 0.34123 0.34375 0.34531 0.34574 0.34616 Eigenvalues --- 0.34640 0.34727 0.35192 0.35582 0.36916 Eigenvalues --- 0.39043 0.42176 0.42896 0.43336 0.43352 Eigenvalues --- 0.44562 0.45259 0.45784 0.46453 0.46759 Eigenvalues --- 0.47292 0.47301 0.53839 0.55025 0.55344 Eigenvalues --- 0.56141 0.56193 0.56287 0.58395 0.59169 Eigenvalues --- 0.76389 Eigenvalue 1 is 9.00D-06 Eigenvector: D147 D146 D145 R38 A75 1 0.55907 0.53516 0.45756 0.25721 -0.24898 A88 D30 D28 D29 A87 1 -0.20007 0.05339 0.05142 0.04954 0.04294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-1.07800796D-03. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.24834 1.75166 Iteration 1 RMS(Cart)= 0.02341424 RMS(Int)= 0.00053852 Iteration 2 RMS(Cart)= 0.00063946 RMS(Int)= 0.00004874 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51000 0.00008 0.00000 0.00008 0.00008 2.51008 R2 2.50409 -0.00006 -0.00000 -0.00021 -0.00021 2.50388 R3 2.52163 -0.00001 0.00000 -0.00004 -0.00004 2.52159 R4 2.91900 -0.00002 0.00000 0.00025 0.00026 2.91925 R5 2.76406 -0.00038 0.00001 -0.00167 -0.00166 2.76240 R6 2.79393 -0.00020 0.00001 0.00015 0.00016 2.79408 R7 2.40765 0.00060 -0.00000 0.00049 0.00049 2.40813 R8 2.88573 0.00007 -0.00000 0.00003 0.00003 2.88576 R9 2.68409 -0.00016 0.00000 -0.00009 -0.00009 2.68400 R10 2.05475 -0.00001 -0.00000 -0.00028 -0.00028 2.05446 R11 2.06159 0.00001 -0.00000 -0.00001 -0.00001 2.06158 R12 2.89375 -0.00007 0.00000 -0.00002 -0.00002 2.89373 R13 2.88766 0.00001 -0.00000 -0.00024 -0.00024 2.88742 R14 2.88908 0.00018 -0.00000 -0.00032 -0.00032 2.88875 R15 2.75208 -0.00003 -0.00000 -0.00009 -0.00009 2.75199 R16 2.90897 -0.00005 0.00000 0.00018 0.00018 2.90915 R17 2.67124 -0.00003 0.00000 -0.00005 -0.00005 2.67119 R18 2.06300 0.00004 -0.00000 0.00006 0.00006 2.06306 R19 2.91468 -0.00023 -0.00000 0.00007 0.00007 2.91476 R20 2.66061 0.00024 0.00000 0.00024 0.00024 2.66085 R21 2.06600 -0.00001 0.00000 0.00003 0.00003 2.06603 R22 2.89728 0.00006 -0.00001 0.00041 0.00041 2.89768 R23 2.67276 0.00006 -0.00000 0.00039 0.00039 2.67316 R24 2.89173 -0.00004 0.00000 0.00008 0.00008 2.89181 R25 2.65699 0.00023 -0.00000 0.00061 0.00061 2.65760 R26 2.06271 -0.00002 0.00000 -0.00003 -0.00003 2.06268 R27 2.86628 0.00012 -0.00000 0.00011 0.00011 2.86640 R28 2.06266 0.00005 -0.00000 0.00013 0.00013 2.06279 R29 2.76893 0.00001 0.00000 0.00012 0.00012 2.76905 R30 2.64335 0.00006 -0.00000 0.00006 0.00006 2.64341 R31 2.05684 -0.00013 0.00000 -0.00022 -0.00022 2.05661 R32 2.66079 -0.00015 0.00000 -0.00021 -0.00021 2.66058 R33 2.06422 0.00001 -0.00000 0.00001 0.00001 2.06422 R34 1.89976 -0.00001 -0.00000 0.00001 0.00001 1.89977 R35 1.90281 0.00001 -0.00000 -0.00002 -0.00002 1.90279 R36 1.89448 -0.00001 -0.00000 0.00001 0.00001 1.89449 R37 1.89435 0.00002 -0.00000 0.00005 0.00005 1.89440 R38 3.58762 -0.00064 -0.00000 0.02350 0.02350 3.61112 R39 1.80840 -0.00004 0.00000 -0.00007 -0.00007 1.80833 R40 1.81847 -0.00007 0.00000 -0.00008 -0.00008 1.81839 R41 1.80727 -0.00002 0.00000 0.00000 0.00000 1.80727 R42 1.82704 -0.00016 0.00000 -0.00033 -0.00032 1.82672 R43 1.80834 0.00005 -0.00000 0.00011 0.00011 1.80846 R44 2.07850 -0.00135 0.00000 -0.00342 -0.00342 2.07508 R45 3.35242 -0.00123 -0.00001 -0.00033 -0.00034 3.35209 R46 3.35086 -0.00020 0.00000 -0.00226 -0.00225 3.34860 R47 3.34971 -0.00033 -0.00000 -0.00119 -0.00119 3.34852 A1 2.10365 -0.00000 -0.00000 0.00005 0.00005 2.10370 A2 2.08797 0.00008 0.00000 0.00037 0.00037 2.08834 A3 2.09137 -0.00007 -0.00000 -0.00043 -0.00043 2.09094 A4 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D135 2.43489 -0.00004 0.00000 -0.00021 -0.00021 2.43468 D136 -0.81938 -0.00000 -0.00000 -0.00112 -0.00112 -0.82050 D137 -1.74370 -0.00004 0.00000 0.00009 0.00009 -1.74362 D138 1.28522 -0.00000 -0.00000 -0.00082 -0.00082 1.28439 D139 -2.35714 -0.00004 -0.00000 -0.00297 -0.00298 -2.36012 D140 1.86106 0.00002 -0.00001 -0.00291 -0.00292 1.85814 D141 -0.21615 0.00001 -0.00000 -0.00276 -0.00277 -0.21891 D142 -0.51770 -0.00008 0.00002 -0.00665 -0.00662 -0.52432 D143 -2.65683 -0.00009 0.00003 -0.00723 -0.00721 -2.66403 D144 1.52310 -0.00010 0.00003 -0.00770 -0.00767 1.51543 D145 -2.88792 0.00048 -0.00003 0.05445 0.05472 -2.83320 D146 1.37712 0.00028 0.00002 0.05473 0.05497 1.43209 D147 -0.75613 0.00055 0.00050 0.05474 0.05476 -0.70136 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.214416 0.001800 NO RMS Displacement 0.023538 0.001200 NO Predicted change in Energy=-1.067746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093920 -0.134730 0.675357 2 6 0 0.733753 1.259200 -1.442995 3 6 0 3.339705 -0.810655 -0.300207 4 6 0 -0.757300 0.506940 0.446145 5 6 0 0.327646 0.915981 1.446367 6 6 0 1.686403 0.820789 0.728985 7 6 0 1.969144 -0.648236 0.353360 8 6 0 0.854670 -1.037039 -0.625444 9 6 0 -0.502548 -0.953583 0.076513 10 6 0 -1.627616 -1.538192 -0.756094 11 6 0 -0.636181 1.446041 -0.753949 12 7 0 -2.907584 -1.155115 -0.154353 13 7 0 -2.070225 0.609310 1.067866 14 7 0 -4.318809 0.126727 1.135608 15 8 0 1.734962 1.608810 -0.436908 16 8 0 0.905145 -0.179302 -1.738786 17 8 0 0.860092 1.940760 -2.512308 18 8 0 0.022951 2.217376 1.906368 19 8 0 1.903918 -1.487329 1.490324 20 8 0 -1.542357 -2.934343 -0.741239 21 8 0 -1.668380 1.236737 -1.688286 22 8 0 4.369596 -0.637451 0.662400 23 1 0 3.452924 -0.124874 -1.136171 24 1 0 3.426013 -1.833118 -0.670713 25 1 0 0.323341 0.212314 2.281051 26 1 0 2.459299 1.196404 1.404886 27 1 0 1.015635 -2.054998 -0.984984 28 1 0 -0.458331 -1.542681 0.994421 29 1 0 -1.594343 -1.154322 -1.773917 30 1 0 -0.663886 2.475811 -0.390615 31 1 0 -3.716716 -1.656662 -0.477485 32 1 0 -2.237050 1.411418 1.653242 33 1 0 -4.485558 0.912361 1.735628 34 1 0 -5.097605 -0.460560 0.904262 35 1 0 0.603478 2.433940 2.635613 36 1 0 2.772844 -1.447662 1.901814 37 1 0 -1.668533 -3.270715 -1.627563 38 1 0 -1.272110 1.513339 -2.525475 39 1 0 4.616791 0.286724 0.687585 40 1 0 2.738730 2.177576 -2.769718 41 6 0 3.770260 2.285114 -3.130511 42 17 0 3.809157 3.637839 -4.277316 43 17 0 4.227915 0.778398 -3.943134 44 17 0 4.854337 2.600943 -1.764910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591464 0.000000 3 C 6.542181 3.518700 0.000000 4 C 2.433942 2.521505 4.367900 0.000000 5 C 3.661361 2.937880 3.886424 1.531295 0.000000 6 C 4.875180 2.411896 2.540522 2.479956 1.539454 7 C 5.099215 2.896791 1.527078 2.962523 2.517133 8 C 4.254129 2.440436 2.516431 2.476009 2.895590 9 C 2.782866 2.955293 3.863322 1.527957 2.461908 10 C 2.483708 3.724688 5.040974 2.526934 3.833647 11 C 3.253034 1.544802 4.594152 1.528662 2.459942 12 N 1.328279 4.555091 6.258478 2.783298 4.161545 13 N 1.324995 3.819564 5.758061 1.456292 2.446854 14 N 1.334370 5.784468 7.848127 3.647502 4.723244 15 O 5.253111 1.461800 2.906492 2.864485 2.450975 16 O 4.671466 1.478566 2.897447 2.829943 3.417360 17 O 5.486628 1.274330 4.314181 3.663911 4.123686 18 O 4.094225 3.555498 5.003879 2.380469 1.413531 19 O 5.241382 4.185340 2.392775 3.485613 2.874450 20 O 3.500275 4.822753 5.342199 3.724060 4.807028 21 O 3.082191 2.414728 5.585650 2.432790 3.730021 22 O 7.480439 4.609700 1.420312 5.257515 4.400582 23 H 6.792857 3.066545 1.087175 4.541905 4.185720 24 H 6.870659 4.172184 1.090942 4.921723 4.651823 25 H 3.791618 3.890106 4.099733 2.149760 1.091724 26 H 5.756941 3.330447 2.776822 3.426522 2.150419 27 H 4.830384 3.357551 2.723713 3.428550 3.900194 28 H 3.005072 3.900333 4.078848 2.142646 2.620502 29 H 3.047498 3.369663 5.160887 2.896396 4.283739 30 H 3.722403 2.130972 5.180519 2.141342 2.605899 31 H 2.008282 5.407507 7.109165 3.780530 5.164935 32 H 2.020163 4.293661 6.312984 2.113012 2.620290 33 H 2.038928 6.120878 8.267294 3.965733 4.821889 34 H 2.042869 6.517048 8.530035 4.470366 5.623351 35 H 4.910338 4.246413 5.160753 3.218511 1.947970 36 H 6.135707 4.761590 2.361356 4.289680 3.431214 37 H 4.143619 5.130807 5.735523 4.404690 5.564369 38 H 4.034904 2.293433 5.623309 3.179370 4.323377 39 H 7.722230 4.534652 1.952158 5.384017 4.400963 40 H 7.157870 2.573624 3.922905 5.035378 5.018000 41 C 8.213236 3.622234 4.216608 6.037646 5.888457 42 Cl 9.295898 4.811383 5.985556 7.277784 7.231181 43 Cl 8.704799 4.323313 4.072459 6.647694 6.654153 44 Cl 8.752920 4.345471 4.009796 6.384676 5.800201 6 7 8 9 10 6 C 0.000000 7 C 1.542424 0.000000 8 C 2.444950 1.533387 0.000000 9 C 2.892338 2.505822 1.530278 0.000000 10 C 4.330470 3.867764 2.535738 1.516832 0.000000 11 C 2.825673 3.521342 2.899110 2.542778 3.144613 12 N 5.078307 4.929217 3.793472 2.424482 1.465319 13 N 3.777805 4.290506 3.759358 2.425495 2.852104 14 N 6.058848 6.383639 5.587535 4.105192 3.686871 15 O 1.408063 2.402836 2.794813 3.440336 4.616539 16 O 2.774966 2.393547 1.406339 2.424133 3.037621 17 O 3.527479 4.018078 3.525276 4.115337 4.623428 18 O 2.470579 3.796213 4.206310 3.698581 4.890538 19 O 2.440155 1.414573 2.404195 2.841624 4.185775 20 O 5.165991 4.330713 3.059234 2.381875 1.398831 21 O 4.155812 4.577447 3.558858 3.044861 2.927606 22 O 3.054574 2.420287 3.764693 4.917417 6.228163 23 H 2.737459 2.166614 2.800680 4.219375 5.287137 24 H 3.468230 2.138957 2.692136 4.094572 5.062947 25 H 2.153390 2.676791 3.207944 2.627051 4.011827 26 H 1.093297 2.179140 3.418382 3.893528 5.371287 27 H 3.414348 2.163175 1.091522 2.155173 2.703008 28 H 3.202551 2.665263 2.145602 1.091580 2.105124 29 H 4.574809 4.180894 2.707474 2.157870 1.088314 30 H 3.084876 4.152832 3.834224 3.464820 4.144221 31 H 6.065231 5.834058 4.615560 3.336481 2.110923 32 H 4.073889 4.860446 4.554787 3.329835 3.857008 33 H 6.254184 6.783016 6.155717 4.700933 4.514612 34 H 6.906181 7.090674 6.172674 4.694974 3.994859 35 H 2.722171 4.071060 4.769201 4.387208 5.679726 36 H 2.775203 1.919042 3.199223 3.782067 5.141664 37 H 5.792178 4.902464 3.515695 3.103627 1.939786 38 H 4.452407 4.844154 3.825930 3.667188 3.545269 39 H 2.978945 2.827700 4.198802 5.302773 6.663868 40 H 3.897330 4.281483 4.298993 5.330204 6.076725 41 C 4.624112 4.897542 5.080622 6.247483 7.027986 42 Cl 6.124125 6.572613 6.627189 7.656878 8.291489 43 Cl 5.318813 5.059367 5.067707 6.444734 7.057695 44 Cl 4.407297 4.834105 5.525453 6.687429 7.756666 11 12 13 14 15 11 C 0.000000 12 N 3.504967 0.000000 13 N 2.464875 2.303950 0.000000 14 N 4.344279 2.301885 2.300784 0.000000 15 O 2.397776 5.410394 4.212220 6.427871 0.000000 16 O 2.446902 4.242587 4.165577 5.970385 2.362378 17 O 2.361231 5.416621 4.814267 6.589312 2.276593 18 O 2.847226 4.920193 2.769539 4.880140 2.965177 19 O 4.482580 5.095673 4.513112 6.438427 3.650869 20 O 4.473151 2.318175 4.013600 4.538876 5.610141 21 O 1.407916 3.099925 2.855087 4.028806 3.645151 22 O 5.603998 7.341145 6.571918 8.734774 3.632556 23 H 4.397119 6.517778 5.991826 8.100872 2.538902 24 H 5.221229 6.390679 6.260730 8.190608 3.842029 25 H 3.413793 4.270823 2.712670 4.782146 3.366032 26 H 3.782180 6.063357 4.579830 6.867275 2.021620 27 H 3.878034 4.109913 4.564566 6.141102 3.773767 28 H 3.467115 2.732898 2.689732 4.208343 4.097699 29 H 2.953015 2.085088 3.378253 4.186782 4.528440 30 H 1.092340 4.274766 2.754774 4.604999 2.551138 31 H 4.380969 1.005315 3.199011 2.478924 6.354979 32 H 2.891115 3.210001 1.006912 2.500419 4.492724 33 H 4.615247 3.215040 2.524199 1.002521 6.625694 34 H 5.127288 2.529676 3.215030 1.002472 7.263952 35 H 3.741902 5.743934 3.596636 5.639340 3.376607 36 H 5.200773 6.048195 5.327468 7.304609 3.986080 37 H 4.906806 2.860308 4.741444 5.118760 6.067225 38 H 1.883412 3.926531 3.790298 4.960706 3.662473 39 H 5.569179 7.707398 6.705584 8.948255 3.364124 40 H 3.998561 7.058883 6.349217 8.322644 2.602508 41 C 5.076299 8.079993 7.385523 9.396353 3.443156 42 Cl 6.081047 9.224199 8.503534 10.377451 4.813312 43 Cl 5.854578 8.307147 8.050172 9.963172 4.381554 44 Cl 5.701021 8.772074 7.742143 9.933849 3.532480 16 17 18 19 20 16 O 0.000000 17 O 2.257217 0.000000 18 O 4.450784 4.505776 0.000000 19 O 3.624311 5.372376 4.175640 0.000000 20 O 3.817802 5.716211 6.000018 4.353221 0.000000 21 O 2.937813 2.750969 4.091917 5.503218 4.279099 22 O 4.240049 5.389115 5.347038 2.736296 6.495929 23 H 2.618642 3.589342 5.148582 3.339787 5.744730 24 H 3.198540 4.921135 5.884614 2.665788 5.089437 25 H 4.080557 5.123662 2.061770 2.451991 4.745157 26 H 3.767046 4.296038 2.688803 2.741928 6.138580 27 H 2.024515 4.280537 5.253429 2.690436 2.715875 28 H 3.344890 5.115637 3.898886 2.414375 2.474742 29 H 2.683158 4.018582 5.246759 4.796248 2.058544 30 H 3.365865 2.666528 2.411361 5.083112 5.492214 31 H 5.013489 6.166776 5.888636 5.957556 2.535719 32 H 4.889748 5.217691 2.412726 5.057360 5.010167 33 H 6.505610 6.904965 4.696687 6.829647 5.440076 34 H 6.564892 7.275537 5.864780 7.100637 4.633256 35 H 5.104449 5.177854 0.956927 4.287095 6.695237 36 H 4.283807 5.884258 4.581968 0.962252 5.274173 37 H 4.024056 5.859709 6.743066 5.065974 0.956367 38 H 2.867813 2.174660 4.670554 5.934459 4.799834 39 H 4.458786 5.204607 5.129933 3.339361 7.095908 40 H 3.159071 1.910921 5.407662 5.681232 6.969516 41 C 4.027298 2.994968 6.278301 6.250334 7.821460 42 Cl 5.426600 3.833055 7.388573 7.947512 9.183470 43 Cl 4.100871 3.839346 7.346363 6.329056 7.571830 44 Cl 4.829758 4.116849 6.080107 6.001290 8.520856 21 22 23 24 25 21 O 0.000000 22 O 6.745032 0.000000 23 H 5.327905 2.082758 0.000000 24 H 6.034261 2.024144 1.770726 0.000000 25 H 4.557634 4.440081 4.646009 4.745870 0.000000 26 H 5.158204 2.750190 3.031508 3.797453 2.509664 27 H 4.305124 3.996545 3.112654 2.440885 4.035711 28 H 4.047999 4.923267 4.674133 4.236172 2.312236 29 H 2.393737 6.463077 5.190510 5.184766 4.689133 30 H 2.056274 6.011421 4.926210 5.947487 3.638108 31 H 3.746129 8.229615 7.360977 7.147520 5.236855 32 H 3.394070 6.987661 6.520493 6.928063 2.896134 33 H 4.445774 9.053590 8.505445 8.713271 4.890098 34 H 4.621873 9.471941 8.797022 8.775906 5.633378 35 H 5.028989 5.245061 5.375242 6.091493 2.267115 36 H 6.310252 2.177661 3.382548 2.681996 2.983187 37 H 4.507862 6.974024 6.030515 5.379280 5.601457 38 H 0.966656 6.827685 5.190362 6.058983 5.228845 39 H 6.786063 0.956995 2.202291 2.785078 4.580217 40 H 4.634359 4.729010 2.912014 4.578629 5.933517 41 C 5.723452 4.825636 3.144222 4.809256 6.742607 42 Cl 6.517037 6.556904 4.914438 6.563974 8.179077 43 Cl 6.329352 4.820337 3.048861 4.262839 7.369303 44 Cl 6.664290 4.076028 3.128793 4.785214 6.527271 26 27 28 29 30 26 H 0.000000 27 H 4.285704 0.000000 28 H 4.022889 2.520533 0.000000 29 H 5.662395 2.871518 3.017456 0.000000 30 H 3.822956 4.868501 4.255450 3.994639 0.000000 31 H 7.058786 4.776125 3.577229 2.537232 5.138545 32 H 4.707824 5.436565 3.510639 4.329147 2.790184 33 H 6.958528 6.816896 4.774429 4.994718 4.644401 34 H 7.752609 6.594178 4.764658 4.463943 5.473284 35 H 2.547598 5.781796 4.431079 6.095079 3.281161 36 H 2.708566 3.433692 3.357511 5.715712 5.697366 37 H 6.796315 3.015897 3.365337 2.122745 5.963382 38 H 5.428775 4.509980 4.731930 2.790177 2.419487 39 H 2.448838 4.609716 5.403493 6.834749 5.817230 40 H 4.297453 4.906019 6.183062 5.555959 4.162556 41 C 4.844970 5.570262 7.039038 6.515292 5.215846 42 Cl 6.330098 7.145041 8.534661 7.643927 6.038615 43 Cl 5.648367 5.205529 7.192201 6.506888 6.279436 44 Cl 4.213851 6.084547 7.280657 7.462411 5.688157 31 32 33 34 35 31 H 0.000000 32 H 4.017775 0.000000 33 H 3.476904 2.304698 0.000000 34 H 2.290576 3.499720 1.717755 0.000000 35 H 6.714795 3.174776 5.387342 6.624050 0.000000 36 H 6.915137 5.773661 7.634246 7.994588 4.506821 37 H 2.850070 5.745369 6.061750 5.105452 7.475279 38 H 4.496584 4.289892 5.370701 5.503979 5.567959 39 H 8.636056 7.012315 9.183821 9.745504 4.950962 40 H 7.850382 6.701340 8.607511 9.047985 5.817441 41 C 8.867409 7.728868 9.681027 10.122111 6.580186 42 Cl 9.955361 8.757002 10.601227 11.089455 7.714554 43 Cl 9.003188 8.574142 10.401485 10.582891 7.691376 44 Cl 9.656480 7.961564 10.116260 10.748880 6.120645 36 37 38 39 40 36 H 0.000000 37 H 5.958679 0.000000 38 H 6.688053 4.883705 0.000000 39 H 2.807594 7.584233 6.819640 0.000000 40 H 5.913267 7.100166 4.072800 4.365247 0.000000 41 C 6.344505 7.918747 5.136847 4.391815 1.098085 42 Cl 8.069567 9.206215 5.779421 6.044211 2.356063 43 Cl 6.421525 7.518330 5.727143 4.672957 2.356327 44 Cl 5.845398 8.777418 6.268548 3.380350 2.380058 41 42 43 44 41 C 0.000000 42 Cl 1.773849 0.000000 43 Cl 1.772003 2.909198 0.000000 44 Cl 1.771959 2.912000 2.908390 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.401990 -0.969548 0.254355 2 6 0 -0.186157 -0.890372 0.098870 3 6 0 -1.121679 2.421277 -0.635319 4 6 0 2.151322 -0.150676 0.687961 5 6 0 1.567056 0.849554 1.689479 6 6 0 0.154030 1.224612 1.207183 7 6 0 0.249552 1.963186 -0.143541 8 6 0 0.860988 0.948364 -1.116968 9 6 0 2.269775 0.571152 -0.653526 10 6 0 3.022218 -0.251545 -1.682009 11 6 0 1.192254 -1.339746 0.632217 12 7 0 4.220449 -0.812384 -1.052039 13 7 0 3.480973 -0.562815 1.115696 14 7 0 5.532250 -1.519393 0.702381 15 8 0 -0.678467 0.099177 1.055574 16 8 0 0.026934 -0.182119 -1.181414 17 8 0 -1.003285 -1.853841 -0.068299 18 8 0 1.584522 0.243103 2.966186 19 8 0 1.100106 3.089625 -0.050206 20 8 0 3.432001 0.576145 -2.732596 21 8 0 1.694890 -2.379991 -0.172441 22 8 0 -1.597433 3.497553 0.160026 23 1 0 -1.824300 1.591765 -0.648913 24 1 0 -1.013071 2.806048 -1.650361 25 1 0 2.185214 1.749404 1.692954 26 1 0 -0.307257 1.868116 1.961115 27 1 0 0.911349 1.379389 -2.118518 28 1 0 2.846488 1.486295 -0.507029 29 1 0 2.406107 -1.071348 -2.046368 30 1 0 1.029537 -1.700007 1.650520 31 1 0 4.913265 -1.189570 -1.675252 32 1 0 3.610378 -0.738959 2.098600 33 1 0 5.673775 -1.677385 1.682206 34 1 0 6.270432 -1.775684 0.074407 35 1 0 1.360081 0.899044 3.625790 36 1 0 0.554351 3.809770 0.280658 37 1 0 3.251078 0.145157 -3.566955 38 1 0 0.896721 -2.825222 -0.487275 39 1 0 -2.103682 3.141995 0.890184 40 1 0 -2.751101 -1.086451 0.020432 41 6 0 -3.802015 -0.787785 -0.089881 42 17 0 -4.809456 -2.218586 0.200658 43 17 0 -4.035001 -0.199081 -1.744915 44 17 0 -4.189379 0.488357 1.076845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3016075 0.1068256 0.0997845 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3390.6149407993 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3390.5693565560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68926 LenP2D= 141488. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000272 -0.000456 -0.001308 Ang= 0.16 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26355888. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 824 213. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 824 213. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94064122 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68926 LenP2D= 141488. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051955 -0.000031277 0.000114739 2 6 0.000328307 -0.000634773 0.000746693 3 6 0.000128716 -0.000123285 0.000261692 4 6 -0.000018710 -0.000056195 0.000104144 5 6 0.000026122 0.000057891 -0.000014446 6 6 0.000057257 -0.000104707 0.000150006 7 6 0.000054510 0.000217347 -0.000187986 8 6 -0.000051033 -0.000083055 0.000088348 9 6 0.000060912 -0.000031327 -0.000056919 10 6 0.000002866 0.000007134 -0.000030713 11 6 -0.000053882 -0.000056085 -0.000305802 12 7 -0.000033495 0.000072419 -0.000096251 13 7 -0.000046901 0.000049335 -0.000113171 14 7 -0.000039833 0.000002524 -0.000077124 15 8 -0.000158719 0.000219927 -0.000202465 16 8 0.000191175 0.000301222 -0.000020792 17 8 0.000270562 0.000670846 -0.000425132 18 8 0.000009347 0.000006037 -0.000011904 19 8 0.000393534 -0.000125541 -0.000046677 20 8 -0.000009962 0.000012306 0.000005932 21 8 0.000086960 0.000020319 -0.000001605 22 8 -0.000269926 -0.000075404 -0.000149949 23 1 -0.000059021 0.000134744 0.000008865 24 1 -0.000060208 -0.000064157 0.000037399 25 1 -0.000036254 0.000024858 -0.000020470 26 1 0.000009740 -0.000027548 -0.000035118 27 1 0.000015010 0.000014891 -0.000001927 28 1 -0.000051170 0.000011854 -0.000016498 29 1 -0.000002581 -0.000128143 0.000006230 30 1 0.000013144 0.000014755 -0.000001021 31 1 0.000017200 -0.000018070 0.000024852 32 1 0.000058771 0.000080069 -0.000025872 33 1 -0.000010664 -0.000073303 0.000037162 34 1 -0.000006216 0.000004303 0.000024740 35 1 -0.000003955 0.000003349 0.000006711 36 1 -0.000157760 0.000042682 0.000035897 37 1 0.000001329 -0.000003844 0.000013732 38 1 -0.000022743 0.000049475 0.000056313 39 1 0.000006652 0.000140030 -0.000141347 40 1 -0.000253846 -0.000316803 0.000040772 41 6 -0.000103303 0.000564323 -0.000964532 42 17 0.000007006 -0.000362943 0.000788747 43 17 -0.000126700 -0.000383223 0.000175579 44 17 -0.000214193 -0.000022956 0.000219167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964532 RMS 0.000201101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002692269 RMS 0.000232731 Search for a local minimum. Step number 19 out of a maximum of 264 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 11 12 15 13 16 17 18 19 DE= -9.37D-05 DEPred=-1.07D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.2113D-01 3.2155D-01 Trust test= 8.77D-01 RLast= 1.07D-01 DXMaxT set to 2.21D-01 ITU= 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00291 0.00522 0.00919 0.01074 Eigenvalues --- 0.01135 0.01265 0.01378 0.01419 0.01502 Eigenvalues --- 0.01507 0.01519 0.01557 0.01686 0.01697 Eigenvalues --- 0.01952 0.02020 0.02265 0.02540 0.02557 Eigenvalues --- 0.02652 0.02664 0.03014 0.03206 0.03536 Eigenvalues --- 0.03994 0.04338 0.04626 0.04817 0.04934 Eigenvalues --- 0.05040 0.05078 0.05185 0.05369 0.05527 Eigenvalues --- 0.05614 0.05640 0.05926 0.05936 0.06003 Eigenvalues --- 0.06202 0.06470 0.06619 0.06813 0.07113 Eigenvalues --- 0.07557 0.07766 0.07923 0.08563 0.08779 Eigenvalues --- 0.09057 0.09990 0.10726 0.11304 0.11356 Eigenvalues --- 0.11570 0.11928 0.13405 0.13821 0.14042 Eigenvalues --- 0.14422 0.14816 0.15502 0.15791 0.15936 Eigenvalues --- 0.15961 0.15999 0.16001 0.16006 0.16030 Eigenvalues --- 0.16067 0.16260 0.17853 0.18468 0.19501 Eigenvalues --- 0.21277 0.22123 0.22249 0.23170 0.24452 Eigenvalues --- 0.24994 0.25640 0.26021 0.26471 0.26540 Eigenvalues --- 0.27540 0.28501 0.28765 0.29097 0.29656 Eigenvalues --- 0.29683 0.30267 0.31103 0.32780 0.34097 Eigenvalues --- 0.34158 0.34375 0.34535 0.34574 0.34616 Eigenvalues --- 0.34645 0.34736 0.35157 0.35521 0.36913 Eigenvalues --- 0.39017 0.42133 0.42632 0.43326 0.43348 Eigenvalues --- 0.44342 0.44596 0.45769 0.46456 0.46759 Eigenvalues --- 0.47295 0.47301 0.53804 0.55047 0.55340 Eigenvalues --- 0.56143 0.56202 0.56287 0.58395 0.59179 Eigenvalues --- 0.74960 Eigenvalue 1 is 8.69D-05 Eigenvector: A88 D147 A75 D146 R38 1 -0.58301 0.43005 -0.37387 0.32170 0.31469 D145 A87 D30 D28 D29 1 0.17767 0.07668 0.06739 0.06311 0.06154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-7.14958111D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.78077 -2.00000 0.46018 0.75905 Iteration 1 RMS(Cart)= 0.07464386 RMS(Int)= 0.00326772 Iteration 2 RMS(Cart)= 0.00687430 RMS(Int)= 0.00013872 Iteration 3 RMS(Cart)= 0.00004191 RMS(Int)= 0.00013678 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51008 0.00004 0.00005 -0.00009 -0.00003 2.51005 R2 2.50388 0.00006 -0.00018 0.00056 0.00038 2.50426 R3 2.52159 0.00003 -0.00001 0.00003 0.00002 2.52161 R4 2.91925 -0.00014 0.00033 -0.00157 -0.00123 2.91802 R5 2.76240 -0.00032 -0.00085 0.00267 0.00181 2.76421 R6 2.79408 -0.00023 0.00035 0.00294 0.00330 2.79738 R7 2.40813 0.00019 0.00025 -0.00227 -0.00203 2.40611 R8 2.88576 -0.00024 -0.00006 -0.00183 -0.00189 2.88387 R9 2.68400 -0.00039 -0.00002 -0.00130 -0.00132 2.68269 R10 2.05446 0.00007 -0.00029 -0.00040 -0.00069 2.05377 R11 2.06158 0.00004 -0.00001 0.00021 0.00020 2.06178 R12 2.89373 0.00014 -0.00003 -0.00022 -0.00024 2.89349 R13 2.88742 0.00009 -0.00021 0.00132 0.00111 2.88853 R14 2.88875 0.00010 -0.00041 0.00194 0.00152 2.89027 R15 2.75199 -0.00002 -0.00005 0.00055 0.00050 2.75249 R16 2.90915 0.00001 0.00014 0.00013 0.00026 2.90941 R17 2.67119 0.00000 -0.00002 0.00021 0.00020 2.67138 R18 2.06306 -0.00003 0.00003 0.00001 0.00005 2.06311 R19 2.91476 -0.00010 0.00010 0.00002 0.00014 2.91490 R20 2.66085 -0.00014 0.00022 -0.00218 -0.00196 2.65889 R21 2.06603 -0.00002 0.00004 0.00015 0.00019 2.06622 R22 2.89768 0.00001 0.00025 -0.00125 -0.00101 2.89667 R23 2.67316 0.00003 0.00030 -0.00024 0.00006 2.67322 R24 2.89181 -0.00003 0.00012 -0.00080 -0.00068 2.89112 R25 2.65760 0.00000 0.00045 -0.00007 0.00038 2.65797 R26 2.06268 -0.00001 -0.00002 0.00012 0.00010 2.06278 R27 2.86640 0.00003 0.00010 -0.00010 -0.00000 2.86640 R28 2.06279 -0.00002 0.00008 -0.00009 -0.00002 2.06277 R29 2.76905 0.00001 0.00012 -0.00002 0.00009 2.76915 R30 2.64341 -0.00001 0.00003 -0.00008 -0.00005 2.64336 R31 2.05661 -0.00005 -0.00016 -0.00026 -0.00042 2.05620 R32 2.66058 -0.00010 -0.00012 0.00025 0.00013 2.66070 R33 2.06422 0.00001 -0.00000 0.00000 -0.00000 2.06422 R34 1.89977 -0.00001 0.00000 -0.00007 -0.00007 1.89970 R35 1.90279 0.00004 -0.00002 0.00014 0.00012 1.90291 R36 1.89449 -0.00003 0.00000 -0.00014 -0.00014 1.89435 R37 1.89440 -0.00001 0.00003 0.00000 0.00004 1.89443 R38 3.61112 -0.00079 0.01810 0.05406 0.07216 3.68328 R39 1.80833 0.00001 -0.00005 0.00012 0.00007 1.80840 R40 1.81839 -0.00013 -0.00004 -0.00011 -0.00015 1.81824 R41 1.80727 -0.00001 0.00001 0.00001 0.00002 1.80729 R42 1.82672 -0.00005 -0.00017 -0.00010 -0.00027 1.82644 R43 1.80846 0.00013 0.00007 0.00045 0.00052 1.80898 R44 2.07508 -0.00051 -0.00248 -0.00047 -0.00294 2.07214 R45 3.35209 -0.00078 -0.00055 0.00191 0.00135 3.35344 R46 3.34860 0.00021 -0.00158 -0.00138 -0.00297 3.34563 R47 3.34852 0.00003 -0.00111 -0.00006 -0.00117 3.34735 A1 2.10370 0.00000 0.00004 0.00074 0.00077 2.10447 A2 2.08834 -0.00010 0.00032 -0.00070 -0.00038 2.08796 A3 2.09094 0.00009 -0.00036 -0.00009 -0.00045 2.09049 A4 1.84572 0.00011 0.00056 -0.00317 -0.00260 1.84311 A5 1.88567 0.00009 -0.00011 -0.00151 -0.00162 1.88405 A6 1.97960 0.00033 -0.00070 0.00394 0.00325 1.98285 A7 1.86604 0.00003 -0.00066 0.00047 -0.00020 1.86585 A8 1.96244 -0.00042 -0.00009 0.00047 0.00039 1.96283 A9 1.91876 -0.00013 0.00095 -0.00051 0.00043 1.91920 A10 1.92598 0.00013 0.00069 0.00022 0.00090 1.92688 A11 1.93421 -0.00011 0.00029 -0.00275 -0.00246 1.93175 A12 1.89235 -0.00009 0.00006 0.00007 0.00013 1.89248 A13 1.94841 -0.00009 -0.00014 -0.00215 -0.00229 1.94612 A14 1.86200 0.00007 0.00011 0.00270 0.00281 1.86481 A15 1.89844 0.00009 -0.00105 0.00222 0.00118 1.89962 A16 1.87048 0.00002 0.00014 -0.00230 -0.00216 1.86832 A17 1.86769 -0.00005 0.00006 -0.00226 -0.00219 1.86550 A18 1.91891 0.00001 -0.00051 0.00028 -0.00023 1.91868 A19 1.96502 0.00003 -0.00036 0.00492 0.00456 1.96957 A20 1.89735 -0.00002 0.00020 -0.00046 -0.00027 1.89709 A21 1.94272 0.00001 0.00044 -0.00032 0.00011 1.94283 A22 1.88016 -0.00004 -0.00007 0.00017 0.00010 1.88026 A23 1.88154 0.00002 -0.00022 -0.00050 -0.00071 1.88083 A24 1.90121 0.00000 0.00014 -0.00047 -0.00033 1.90088 A25 1.98104 0.00000 0.00013 -0.00087 -0.00074 1.98029 A26 1.89643 0.00003 -0.00033 0.00140 0.00107 1.89750 A27 1.92171 -0.00001 0.00035 0.00024 0.00058 1.92230 A28 1.91152 0.00007 -0.00112 0.00358 0.00245 1.91397 A29 1.96241 -0.00001 0.00036 -0.00241 -0.00205 1.96036 A30 1.89086 0.00007 -0.00004 0.00072 0.00068 1.89154 A31 1.90186 -0.00008 0.00093 -0.00172 -0.00079 1.90107 A32 1.92642 -0.00003 -0.00023 -0.00015 -0.00039 1.92604 A33 1.87050 -0.00002 0.00012 -0.00008 0.00004 1.87054 A34 1.94986 0.00003 0.00072 -0.00055 0.00018 1.95004 A35 1.93066 -0.00008 0.00020 -0.00430 -0.00411 1.92655 A36 1.89894 -0.00002 0.00082 -0.00099 -0.00017 1.89878 A37 1.83767 0.00002 -0.00019 0.00090 0.00071 1.83837 A38 1.93988 -0.00001 -0.00094 0.00133 0.00038 1.94026 A39 1.90619 0.00006 -0.00069 0.00373 0.00305 1.90924 A40 1.91556 0.00011 -0.00127 0.00099 -0.00027 1.91529 A41 1.90139 -0.00016 0.00041 -0.00161 -0.00120 1.90019 A42 1.91724 -0.00001 0.00034 -0.00092 -0.00057 1.91666 A43 1.94090 0.00003 0.00103 -0.00055 0.00047 1.94138 A44 1.91001 0.00001 -0.00022 0.00046 0.00024 1.91025 A45 1.87837 0.00003 -0.00026 0.00161 0.00134 1.87971 A46 1.88701 -0.00007 -0.00005 -0.00031 -0.00037 1.88664 A47 1.95792 0.00005 0.00048 0.00261 0.00310 1.96102 A48 1.89567 -0.00000 -0.00016 -0.00158 -0.00173 1.89393 A49 1.96604 0.00003 0.00094 -0.00080 0.00015 1.96618 A50 1.89692 0.00005 -0.00111 0.00162 0.00050 1.89742 A51 1.85837 -0.00005 -0.00020 -0.00160 -0.00180 1.85657 A52 1.89835 -0.00005 -0.00000 -0.00001 -0.00001 1.89834 A53 1.91096 -0.00000 -0.00020 0.00003 -0.00016 1.91080 A54 1.93343 0.00006 0.00010 0.00000 0.00011 1.93354 A55 1.88579 0.00002 0.00024 -0.00030 -0.00006 1.88573 A56 1.89500 0.00002 -0.00036 0.00036 0.00000 1.89500 A57 1.93919 -0.00004 0.00022 -0.00010 0.00012 1.93931 A58 1.92424 -0.00011 0.00054 0.00000 0.00054 1.92478 A59 1.91363 0.00002 0.00013 0.00124 0.00137 1.91500 A60 1.85967 0.00003 -0.00067 0.00009 -0.00058 1.85909 A61 1.95150 0.00011 -0.00034 0.00315 0.00280 1.95430 A62 1.89231 -0.00002 0.00043 -0.00251 -0.00207 1.89024 A63 1.92015 -0.00004 -0.00010 -0.00219 -0.00228 1.91786 A64 2.18938 0.00003 -0.00000 0.00017 0.00016 2.18955 A65 2.06136 -0.00001 -0.00009 -0.00038 -0.00047 2.06088 A66 2.02709 -0.00002 0.00000 -0.00007 -0.00007 2.02702 A67 2.13011 0.00001 0.00026 0.00028 0.00054 2.13064 A68 2.08465 0.00008 -0.00013 -0.00000 -0.00014 2.08451 A69 2.04155 -0.00008 0.00016 0.00017 0.00033 2.04188 A70 2.10909 0.00002 -0.00008 -0.00080 -0.00088 2.10821 A71 2.11618 0.00001 -0.00003 0.00082 0.00079 2.11697 A72 2.05783 -0.00003 0.00012 0.00003 0.00015 2.05797 A73 1.99590 0.00004 0.00006 0.00171 0.00176 1.99766 A74 2.01623 -0.00000 -0.00026 0.00219 0.00193 2.01816 A75 1.85124 -0.00269 -0.01576 -0.08201 -0.09779 1.75344 A76 1.90243 0.00000 -0.00001 0.00010 0.00009 1.90252 A77 1.85211 0.00008 0.00075 -0.00038 0.00037 1.85248 A78 1.91045 0.00001 0.00002 -0.00008 -0.00006 1.91039 A79 1.80459 -0.00003 0.00031 -0.00041 -0.00010 1.80449 A80 1.89959 -0.00023 -0.00023 -0.00324 -0.00347 1.89612 A81 1.88357 0.00020 -0.00105 0.00303 0.00145 1.88502 A82 1.88601 -0.00041 0.00389 -0.00624 -0.00185 1.88416 A83 1.91660 -0.00086 0.00117 0.00188 0.00316 1.91976 A84 1.92440 0.00073 -0.00426 0.00816 0.00360 1.92800 A85 1.92720 -0.00006 -0.00134 0.00442 0.00242 1.92962 A86 1.92513 0.00037 0.00153 -0.01115 -0.00863 1.91650 A87 3.25096 -0.00127 -0.00026 0.02419 0.02444 3.27540 A88 2.97256 0.00023 0.01075 -0.07275 -0.06170 2.91087 D1 -0.04481 0.00001 -0.00054 -0.00250 -0.00304 -0.04785 D2 -3.07079 -0.00003 0.00039 0.00062 0.00101 -3.06979 D3 3.11828 0.00004 -0.00016 0.00025 0.00009 3.11837 D4 0.09229 -0.00000 0.00077 0.00337 0.00414 0.09644 D5 0.19169 -0.00004 -0.00002 0.00237 0.00236 0.19405 D6 3.07873 -0.00001 0.00132 0.00448 0.00580 3.08453 D7 -2.97143 -0.00006 -0.00039 -0.00039 -0.00078 -2.97221 D8 -0.08439 -0.00003 0.00094 0.00172 0.00266 -0.08173 D9 -3.10199 -0.00007 0.00128 0.00239 0.00368 -3.09831 D10 0.05443 0.00000 -0.00061 -0.00127 -0.00187 0.05256 D11 0.06094 -0.00005 0.00166 0.00511 0.00677 0.06771 D12 -3.06583 0.00003 -0.00023 0.00145 0.00122 -3.06461 D13 -1.07055 -0.00007 0.00097 -0.00194 -0.00097 -1.07152 D14 3.05681 -0.00014 0.00096 -0.00676 -0.00580 3.05101 D15 0.97940 -0.00013 0.00139 -0.00487 -0.00348 0.97592 D16 0.92251 0.00007 0.00043 -0.00362 -0.00318 0.91933 D17 -1.23330 -0.00001 0.00042 -0.00844 -0.00801 -1.24132 D18 2.97246 0.00000 0.00085 -0.00655 -0.00569 2.96677 D19 3.05418 0.00018 0.00112 -0.00276 -0.00166 3.05253 D20 0.89836 0.00010 0.00110 -0.00758 -0.00649 0.89188 D21 -1.17905 0.00012 0.00153 -0.00569 -0.00417 -1.18322 D22 1.03956 0.00009 -0.00122 0.00252 0.00130 1.04086 D23 -0.96702 -0.00008 -0.00106 0.00550 0.00444 -0.96258 D24 -3.07440 0.00032 -0.00176 0.00554 0.00380 -3.07060 D25 -1.02610 -0.00009 0.00130 -0.00277 -0.00147 -1.02757 D26 0.95346 0.00010 0.00158 -0.00690 -0.00532 0.94814 D27 3.08844 -0.00047 0.00163 -0.00634 -0.00471 3.08373 D28 2.72656 0.00038 0.00251 0.01567 0.01815 2.74471 D29 0.63333 0.00031 0.00237 0.01661 0.01891 0.65224 D30 -1.44346 0.00063 0.00258 0.01605 0.01861 -1.42485 D31 1.24721 -0.00012 -0.00543 -0.01676 -0.02219 1.22501 D32 -2.99488 -0.00013 -0.00509 -0.01873 -0.02382 -3.01870 D33 -0.90096 -0.00011 -0.00530 -0.01739 -0.02268 -0.92365 D34 -0.92013 -0.00002 -0.00594 -0.01222 -0.01817 -0.93830 D35 1.12097 -0.00003 -0.00560 -0.01420 -0.01980 1.10118 D36 -3.06830 -0.00001 -0.00581 -0.01285 -0.01866 -3.08696 D37 -3.00254 -0.00001 -0.00487 -0.01335 -0.01823 -3.02077 D38 -0.96144 -0.00002 -0.00453 -0.01533 -0.01986 -0.98129 D39 1.13248 -0.00000 -0.00474 -0.01398 -0.01872 1.11376 D40 -1.57706 -0.00001 -0.00319 -0.00159 -0.00477 -1.58184 D41 0.58208 -0.00012 -0.00242 -0.00650 -0.00892 0.57317 D42 2.65388 -0.00001 -0.00369 -0.00334 -0.00704 2.64684 D43 1.10484 0.00001 -0.00009 0.00075 0.00067 1.10551 D44 -3.03423 -0.00000 -0.00010 -0.00049 -0.00059 -3.03482 D45 -0.94923 -0.00000 0.00027 -0.00076 -0.00049 -0.94971 D46 -1.00688 -0.00001 0.00023 -0.00257 -0.00234 -1.00922 D47 1.13723 -0.00002 0.00022 -0.00381 -0.00360 1.13363 D48 -3.06095 -0.00002 0.00058 -0.00408 -0.00349 -3.06444 D49 -3.11904 0.00000 -0.00005 -0.00097 -0.00102 -3.12006 D50 -0.97493 -0.00001 -0.00006 -0.00221 -0.00227 -0.97721 D51 1.11007 -0.00001 0.00031 -0.00248 -0.00217 1.10790 D52 -1.10727 0.00002 -0.00008 -0.00438 -0.00446 -1.11173 D53 2.99754 -0.00000 -0.00158 -0.00492 -0.00650 2.99104 D54 0.94817 0.00003 -0.00152 -0.00350 -0.00501 0.94316 D55 0.94173 -0.00001 -0.00012 -0.00581 -0.00594 0.93579 D56 -1.23665 -0.00003 -0.00163 -0.00635 -0.00797 -1.24463 D57 2.99716 0.00000 -0.00156 -0.00493 -0.00649 2.99067 D58 3.10263 0.00000 0.00034 -0.00319 -0.00285 3.09978 D59 0.92425 -0.00001 -0.00116 -0.00372 -0.00488 0.91936 D60 -1.12512 0.00002 -0.00110 -0.00230 -0.00340 -1.12852 D61 1.10127 -0.00000 -0.00076 0.00357 0.00281 1.10409 D62 -3.04826 0.00002 -0.00045 0.00733 0.00688 -3.04138 D63 -0.92838 0.00003 -0.00050 0.00491 0.00441 -0.92397 D64 -0.94937 -0.00001 -0.00076 0.00503 0.00427 -0.94509 D65 1.18428 0.00001 -0.00045 0.00879 0.00834 1.19263 D66 -2.97902 0.00002 -0.00050 0.00637 0.00587 -2.97315 D67 -3.08491 -0.00001 -0.00108 0.00230 0.00122 -3.08369 D68 -0.95126 0.00001 -0.00078 0.00607 0.00529 -0.94597 D69 1.16862 0.00002 -0.00083 0.00364 0.00281 1.17144 D70 -2.67024 0.00005 0.00088 0.00435 0.00524 -2.66501 D71 0.71996 -0.00001 -0.00038 0.00231 0.00194 0.72190 D72 -0.62765 0.00006 0.00087 0.00148 0.00235 -0.62530 D73 2.76255 0.00001 -0.00039 -0.00056 -0.00095 2.76161 D74 1.54648 0.00009 0.00086 0.00718 0.00803 1.55451 D75 -1.34650 0.00004 -0.00040 0.00514 0.00474 -1.34177 D76 -1.12717 0.00003 -0.00060 0.00331 0.00272 -1.12445 D77 0.98994 -0.00003 0.00004 0.00202 0.00206 0.99200 D78 3.05387 -0.00002 0.00038 0.00094 0.00132 3.05518 D79 3.07420 0.00003 -0.00036 0.00435 0.00399 3.07819 D80 -1.09188 -0.00003 0.00028 0.00305 0.00334 -1.08854 D81 0.97205 -0.00001 0.00062 0.00198 0.00259 0.97464 D82 0.92999 0.00002 -0.00065 0.00361 0.00296 0.93295 D83 3.04709 -0.00004 -0.00001 0.00231 0.00230 3.04940 D84 -1.17216 -0.00002 0.00032 0.00124 0.00156 -1.17060 D85 2.97999 0.00001 0.00079 0.00124 0.00203 2.98202 D86 -1.22218 -0.00003 0.00064 0.00059 0.00122 -1.22096 D87 0.90805 0.00001 0.00056 0.00197 0.00252 0.91057 D88 -3.09170 -0.00016 0.00260 -0.01159 -0.00900 -3.10069 D89 1.09494 -0.00008 0.00208 -0.00665 -0.00457 1.09037 D90 -0.96697 -0.00017 0.00349 -0.01230 -0.00881 -0.97578 D91 1.03823 -0.00014 0.00227 -0.00978 -0.00752 1.03071 D92 -1.05832 -0.00006 0.00175 -0.00484 -0.00309 -1.06141 D93 -3.12023 -0.00015 0.00316 -0.01050 -0.00733 -3.12756 D94 -1.01135 -0.00005 0.00170 -0.00856 -0.00687 -1.01822 D95 -3.10790 0.00003 0.00118 -0.00362 -0.00244 -3.11034 D96 1.11338 -0.00006 0.00259 -0.00928 -0.00668 1.10670 D97 -1.03977 0.00001 0.00048 -0.00214 -0.00166 -1.04142 D98 1.08285 0.00003 -0.00005 -0.00039 -0.00045 1.08240 D99 -3.11566 -0.00006 0.00025 -0.00157 -0.00132 -3.11698 D100 3.07842 0.00006 -0.00300 0.00685 0.00384 3.08226 D101 -1.07587 0.00006 -0.00227 0.00576 0.00349 -1.07238 D102 0.97764 -0.00001 -0.00215 0.00623 0.00408 0.98172 D103 -1.09559 0.00006 -0.00214 0.00439 0.00225 -1.09334 D104 1.03331 0.00006 -0.00140 0.00330 0.00190 1.03521 D105 3.08681 -0.00001 -0.00128 0.00377 0.00249 3.08931 D106 0.98886 0.00009 -0.00370 0.00835 0.00466 0.99352 D107 3.11775 0.00009 -0.00296 0.00727 0.00431 3.12206 D108 -1.11192 0.00002 -0.00284 0.00774 0.00490 -1.10703 D109 0.67054 0.00009 -0.00017 0.00718 0.00702 0.67756 D110 -1.48360 0.00007 -0.00102 0.00767 0.00665 -1.47695 D111 2.77956 0.00001 0.00016 0.00359 0.00375 2.78331 D112 1.13116 -0.00005 0.00084 0.00248 0.00332 1.13447 D113 -2.97849 -0.00002 0.00207 0.00506 0.00712 -2.97137 D114 -0.92348 -0.00004 0.00166 0.00365 0.00531 -0.91817 D115 -0.97399 0.00006 0.00049 0.00420 0.00469 -0.96929 D116 1.19956 0.00009 0.00172 0.00677 0.00850 1.20805 D117 -3.02862 0.00007 0.00132 0.00536 0.00668 -3.02193 D118 -3.04687 0.00000 0.00033 0.00226 0.00259 -3.04428 D119 -0.87333 0.00004 0.00156 0.00483 0.00639 -0.86693 D120 1.18168 0.00002 0.00116 0.00343 0.00458 1.18626 D121 -1.04284 -0.00005 -0.00063 0.00270 0.00206 -1.04078 D122 1.07063 0.00000 -0.00129 0.00252 0.00123 1.07186 D123 -3.12078 0.00004 -0.00112 0.00377 0.00265 -3.11814 D124 -0.79124 0.00000 0.00069 0.00319 0.00389 -0.78735 D125 -2.84833 0.00002 0.00052 0.00354 0.00406 -2.84427 D126 1.29023 0.00003 0.00031 0.00364 0.00394 1.29417 D127 -2.92532 0.00004 -0.00031 0.00224 0.00193 -2.92339 D128 1.30078 0.00005 -0.00048 0.00258 0.00210 1.30288 D129 -0.84385 0.00006 -0.00069 0.00268 0.00199 -0.84186 D130 1.28026 -0.00000 0.00065 0.00174 0.00238 1.28264 D131 -0.77683 0.00001 0.00047 0.00208 0.00256 -0.77428 D132 -2.92146 0.00002 0.00026 0.00218 0.00244 -2.91902 D133 0.36171 -0.00000 0.00008 -0.00077 -0.00069 0.36103 D134 -2.89346 0.00003 -0.00084 -0.00385 -0.00469 -2.89815 D135 2.43468 -0.00003 -0.00002 -0.00090 -0.00092 2.43375 D136 -0.82050 0.00001 -0.00094 -0.00399 -0.00493 -0.82543 D137 -1.74362 -0.00006 0.00018 -0.00099 -0.00081 -1.74442 D138 1.28439 -0.00002 -0.00074 -0.00407 -0.00481 1.27958 D139 -2.36012 -0.00004 -0.00252 -0.00587 -0.00839 -2.36851 D140 1.85814 0.00002 -0.00254 -0.00571 -0.00825 1.84989 D141 -0.21891 0.00001 -0.00238 -0.00591 -0.00829 -0.22720 D142 -0.52432 -0.00007 -0.00394 0.00689 0.00295 -0.52137 D143 -2.66403 -0.00002 -0.00449 0.00387 -0.00062 -2.66465 D144 1.51543 -0.00003 -0.00474 0.00644 0.00171 1.51713 D145 -2.83320 0.00051 0.05022 0.04290 0.09282 -2.74038 D146 1.43209 -0.00048 0.05166 0.05549 0.10605 1.53814 D147 -0.70136 0.00039 0.04984 0.07486 0.12596 -0.57540 Item Value Threshold Converged? Maximum Force 0.002692 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.786739 0.001800 NO RMS Displacement 0.079648 0.001200 NO Predicted change in Energy=-2.055167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091410 -0.158299 0.684774 2 6 0 0.703365 1.296610 -1.458915 3 6 0 3.337830 -0.743748 -0.354539 4 6 0 -0.765288 0.516811 0.437388 5 6 0 0.321089 0.935759 1.431746 6 6 0 1.676440 0.858514 0.705519 7 6 0 1.975493 -0.604503 0.318933 8 6 0 0.857375 -1.004201 -0.650444 9 6 0 -0.493657 -0.940481 0.064607 10 6 0 -1.617521 -1.545534 -0.754914 11 6 0 -0.662451 1.464795 -0.758447 12 7 0 -2.897476 -1.178950 -0.142837 13 7 0 -2.075288 0.600874 1.068569 14 7 0 -4.316003 0.086301 1.155002 15 8 0 1.706541 1.652584 -0.455630 16 8 0 0.887416 -0.140922 -1.760488 17 8 0 0.817330 1.982577 -2.525520 18 8 0 0.004185 2.233000 1.895539 19 8 0 1.938946 -1.450074 1.452416 20 8 0 -1.511155 -2.940140 -0.734542 21 8 0 -1.700987 1.257123 -1.686203 22 8 0 4.379175 -0.531049 0.586562 23 1 0 3.419542 -0.064931 -1.199340 24 1 0 3.441507 -1.768437 -0.714611 25 1 0 0.329305 0.230274 2.264895 26 1 0 2.449899 1.239973 1.377654 27 1 0 1.028425 -2.018966 -1.014492 28 1 0 -0.431941 -1.527438 0.982865 29 1 0 -1.599528 -1.165914 -1.774477 30 1 0 -0.696357 2.491257 -0.386386 31 1 0 -3.702540 -1.691114 -0.459298 32 1 0 -2.248837 1.399662 1.656629 33 1 0 -4.489079 0.873519 1.751014 34 1 0 -5.088629 -0.512242 0.931876 35 1 0 0.587589 2.455911 2.620611 36 1 0 2.810919 -1.395001 1.855408 37 1 0 -1.647863 -3.282987 -1.616827 38 1 0 -1.313146 1.543072 -2.524031 39 1 0 4.604962 0.399212 0.588001 40 1 0 2.757618 2.113210 -2.656807 41 6 0 3.794411 2.138796 -3.012865 42 17 0 3.992235 3.585018 -4.022016 43 17 0 4.080276 0.674742 -3.966413 44 17 0 4.906938 2.184618 -1.635248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.594832 0.000000 3 C 6.538964 3.510429 0.000000 4 C 2.434711 2.522101 4.364830 0.000000 5 C 3.660611 2.938072 3.887453 1.531169 0.000000 6 C 4.875114 2.413209 2.539918 2.480058 1.539594 7 C 5.099651 2.897116 1.526079 2.963656 2.519487 8 C 4.253382 2.443578 2.511584 2.475862 2.895956 9 C 2.782937 2.959486 3.859363 1.528545 2.460316 10 C 2.483842 3.736297 5.035740 2.530051 3.833602 11 C 3.258399 1.544149 4.587271 1.529467 2.458490 12 N 1.328262 4.563608 6.254060 2.785407 4.160584 13 N 1.325197 3.820097 5.756309 1.456556 2.446766 14 N 1.334381 5.787182 7.845308 3.647998 4.722371 15 O 5.253585 1.462758 2.900643 2.863110 2.448571 16 O 4.670189 1.480310 2.888706 2.827491 3.416186 17 O 5.492503 1.273258 4.301038 3.664966 4.123353 18 O 4.094749 3.552189 5.003706 2.379831 1.413636 19 O 5.249994 4.188887 2.391832 3.494538 2.882722 20 O 3.500043 4.835169 5.336778 3.725621 4.803386 21 O 3.091639 2.415394 5.582696 2.435823 3.730103 22 O 7.480523 4.586490 1.419616 5.252215 4.397036 23 H 6.778724 3.049391 1.086811 4.531016 4.186216 24 H 6.872396 4.176831 1.091049 4.924082 4.653658 25 H 3.788016 3.891498 4.106261 2.149423 1.091748 26 H 5.756853 3.331623 2.779220 3.427023 2.151118 27 H 4.829350 3.360985 2.719388 3.428633 3.900616 28 H 3.006024 3.902109 4.076027 2.141873 2.614553 29 H 3.047772 3.386284 5.154800 2.901701 4.287851 30 H 3.728781 2.129959 5.171164 2.140512 2.600072 31 H 2.007960 5.416431 7.104596 3.782384 5.163922 32 H 2.020316 4.293336 6.312675 2.113503 2.621125 33 H 2.038381 6.119161 8.264952 3.964780 4.821154 34 H 2.043335 6.521888 8.527231 4.471549 5.622421 35 H 4.910865 4.242631 5.162671 3.218206 1.948149 36 H 6.143070 4.761438 2.363394 4.295936 3.436741 37 H 4.140636 5.150332 5.735699 4.408765 5.564925 38 H 4.043923 2.293804 5.618525 3.181724 4.322930 39 H 7.717145 4.496404 1.949452 5.373649 4.399019 40 H 7.108941 2.514306 3.714740 4.953120 4.902992 41 C 8.146392 3.560702 3.947686 5.943562 5.767654 42 Cl 9.292165 4.756360 5.711116 7.206539 7.087976 43 Cl 8.588397 4.251798 3.950819 6.549648 6.583292 44 Cl 8.651320 4.299962 3.560568 6.265105 5.656511 6 7 8 9 10 6 C 0.000000 7 C 1.542498 0.000000 8 C 2.445243 1.532853 0.000000 9 C 2.890756 2.504848 1.529917 0.000000 10 C 4.331570 3.866321 2.535560 1.516831 0.000000 11 C 2.825098 3.521574 2.901288 2.547795 3.158204 12 N 5.078550 4.928392 3.793034 2.424510 1.465369 13 N 3.778048 4.292285 3.759226 2.425958 2.853368 14 N 6.058690 6.384289 5.586830 4.105310 3.686797 15 O 1.407025 2.401400 2.795987 3.440277 4.622437 16 O 2.775360 2.392239 1.406538 2.424383 3.042832 17 O 3.527209 4.015624 3.526805 4.119674 4.638007 18 O 2.470182 3.797784 4.205881 3.697450 4.892050 19 O 2.440562 1.414606 2.406370 2.846621 4.186870 20 O 5.163750 4.326861 3.060207 2.381717 1.398804 21 O 4.157672 4.582873 3.568136 3.058177 2.954514 22 O 3.041350 2.419650 3.762597 4.917780 6.228090 23 H 2.742196 2.163693 2.783562 4.204435 5.268938 24 H 3.468876 2.138259 2.695536 4.096121 5.064097 25 H 2.154324 2.682081 3.209671 2.624728 4.007852 26 H 1.093396 2.179000 3.418426 3.891400 5.371295 27 H 3.414418 2.162329 1.091575 2.155068 2.700472 28 H 3.196085 2.662396 2.145649 1.091570 2.103760 29 H 4.580465 4.180709 2.706653 2.157777 1.088092 30 H 3.080304 4.149697 3.834323 3.467176 4.156927 31 H 6.065544 5.833217 4.615323 3.336893 2.110896 32 H 4.074954 4.863237 4.555184 3.330385 3.858534 33 H 6.253552 6.784254 6.154462 4.700847 4.514127 34 H 6.906255 7.091264 6.172578 4.695669 3.995190 35 H 2.721186 4.073099 4.769168 4.386084 5.680515 36 H 2.772656 1.919266 3.201306 3.785998 5.142716 37 H 5.796233 4.904096 3.521786 3.105922 1.939731 38 H 4.453789 4.848677 3.835373 3.679762 3.572381 39 H 2.966650 2.827358 4.189001 5.297607 6.656182 40 H 3.748125 4.105205 4.165893 5.225123 6.012109 41 C 4.466688 4.683485 4.907713 6.110672 6.925435 42 Cl 5.928433 6.361067 6.500444 7.569931 8.274412 43 Cl 5.257294 4.942749 4.919511 6.307054 6.907115 44 Cl 4.204029 4.493483 5.247606 6.467007 7.566875 11 12 13 14 15 11 C 0.000000 12 N 3.516205 0.000000 13 N 2.465858 2.304620 0.000000 14 N 4.348560 2.301622 2.300666 0.000000 15 O 2.395639 5.414092 4.210879 6.427940 0.000000 16 O 2.446324 4.244963 4.163105 5.968860 2.364378 17 O 2.362287 5.428831 4.815996 6.594939 2.276849 18 O 2.842214 4.920977 2.769823 4.880649 2.960219 19 O 4.489057 5.099933 4.524134 6.447735 3.649813 20 O 4.486014 2.318144 4.013507 4.538380 5.614666 21 O 1.407983 3.122181 2.856490 4.035044 3.644440 22 O 5.586629 7.341760 6.570667 8.735580 3.605189 23 H 4.381451 6.500919 5.981627 8.087302 2.537190 24 H 5.224766 6.391958 6.263257 8.192342 3.844550 25 H 3.412948 4.265583 2.711200 4.778230 3.364669 26 H 3.781560 6.062797 4.580534 6.867166 2.020831 27 H 3.880877 4.108297 4.564618 6.140176 3.775241 28 H 3.469692 2.732675 2.690288 4.209481 4.093276 29 H 2.971710 2.084966 3.380946 4.186779 4.540196 30 H 1.092339 4.286567 2.755339 4.611023 2.545994 31 H 4.392197 1.005280 3.199303 2.478206 6.359126 32 H 2.890235 3.210616 1.006974 2.499945 4.491172 33 H 4.614118 3.214421 2.523184 1.002446 6.622834 34 H 5.133899 2.529952 3.215266 1.002491 7.265396 35 H 3.736702 5.744088 3.597347 5.639883 3.370556 36 H 5.203361 6.051895 5.336445 7.312855 3.980995 37 H 4.924356 2.856772 4.741141 5.114108 6.079496 38 H 1.883300 3.948365 3.791487 4.967355 3.661802 39 H 5.540219 7.701383 6.700549 8.944441 3.325801 40 H 3.964982 7.009882 6.286698 8.287000 2.482362 41 C 5.039870 8.001615 7.312775 9.346800 3.336923 42 Cl 6.067317 9.231009 8.463688 10.395641 4.655944 43 Cl 5.780024 8.169756 7.952827 9.852545 4.349298 44 Cl 5.683750 8.628427 7.653127 9.861596 3.452115 16 17 18 19 20 16 O 0.000000 17 O 2.258192 0.000000 18 O 4.447712 4.502187 0.000000 19 O 3.625237 5.372624 4.183861 0.000000 20 O 3.826399 5.732589 5.997913 4.348135 0.000000 21 O 2.942767 2.751846 4.085196 5.516244 4.307982 22 O 4.225307 5.356315 5.337970 2.747549 6.499617 23 H 2.594672 3.566868 5.150090 3.338052 5.726660 24 H 3.204067 4.922987 5.885539 2.656134 5.089415 25 H 4.080807 5.124140 2.062289 2.464677 4.736606 26 H 3.767779 4.295523 2.689949 2.739163 6.133895 27 H 2.025696 4.282535 5.253243 2.690412 2.715952 28 H 3.345014 5.117582 3.894108 2.418174 2.471825 29 H 2.689926 4.039587 5.252954 4.797331 2.058434 30 H 3.365243 2.669438 2.400966 5.085283 5.503197 31 H 5.016362 6.180170 5.889290 5.961468 2.537320 32 H 4.887349 5.218385 2.414050 5.069539 5.009567 33 H 6.501265 6.904834 4.696647 6.841619 5.439671 34 H 6.565045 7.284096 5.865300 7.108958 4.633568 35 H 5.101712 5.172958 0.956964 4.295063 6.691722 36 H 4.283373 5.880048 4.587130 0.962172 5.270258 37 H 4.039908 5.884646 6.744782 5.064091 0.956378 38 H 2.874250 2.175338 4.663042 5.945347 4.831218 39 H 4.430270 5.152399 5.122460 3.357784 7.092763 40 H 3.063030 1.949107 5.321617 5.500266 6.888677 41 C 3.900792 3.020748 6.202187 6.021750 7.689953 42 Cl 5.351358 3.858412 7.262917 7.716058 9.147266 43 Cl 3.965572 3.799134 7.307884 6.201922 7.401111 44 Cl 4.645468 4.190262 6.042002 5.617262 8.262344 21 22 23 24 25 21 O 0.000000 22 O 6.732858 0.000000 23 H 5.310807 2.080290 0.000000 24 H 6.045101 2.025685 1.771264 0.000000 25 H 4.559351 4.449479 4.651627 4.749537 0.000000 26 H 5.159202 2.735772 3.046946 3.796233 2.510699 27 H 4.316670 4.000600 3.093520 2.444517 4.037602 28 H 4.060564 4.929166 4.662066 4.235930 2.304918 29 H 2.426766 6.459292 5.170495 5.186366 4.688951 30 H 2.054724 5.986818 4.912801 5.947659 3.632261 31 H 3.768768 8.231263 7.342764 7.149026 5.231513 32 H 3.390426 6.985931 6.513994 6.931064 2.895561 33 H 4.442418 9.053988 8.493031 8.715127 4.888217 34 H 4.632614 9.474117 8.782433 8.777936 5.628701 35 H 5.022283 5.237882 5.382065 6.092099 2.268635 36 H 6.319341 2.194495 3.386885 2.672469 2.994597 37 H 4.540951 6.982355 6.017373 5.386052 5.596424 38 H 0.966511 6.810308 5.170960 6.070159 5.230191 39 H 6.758181 0.957270 2.194364 2.783725 4.595842 40 H 4.642641 4.487872 2.703082 4.393975 5.802181 41 C 5.721606 4.519502 2.878509 4.546755 6.595769 42 Cl 6.579353 6.191181 4.649474 6.316780 8.012279 43 Cl 6.241916 4.719412 2.939452 4.117203 7.286737 44 Cl 6.672893 3.548214 2.731819 4.315287 6.323393 26 27 28 29 30 26 H 0.000000 27 H 4.285281 0.000000 28 H 4.014900 2.522637 0.000000 29 H 5.667635 2.865556 3.016106 0.000000 30 H 3.817916 4.869446 4.253784 4.014650 0.000000 31 H 7.058199 4.774699 3.578190 2.535387 5.151182 32 H 4.709719 5.437127 3.510412 4.333160 2.788492 33 H 6.958672 6.815962 4.776508 4.993784 4.644384 34 H 7.752314 6.593702 4.766337 4.463794 5.481868 35 H 2.547871 5.782113 4.425915 6.100647 3.269832 36 H 2.702160 3.435541 3.360805 5.716695 5.694702 37 H 6.798216 3.020443 3.364345 2.123485 5.980071 38 H 5.429137 4.522143 4.743720 2.825323 2.418472 39 H 2.444326 4.605126 5.407244 6.821043 5.781874 40 H 4.139337 4.770974 6.055974 5.524118 4.150623 41 C 4.678916 5.378770 6.875259 6.445874 5.214366 42 Cl 6.085596 7.016695 8.411859 7.674021 6.032994 43 Cl 5.615752 5.028289 7.050180 6.360249 6.239594 44 Cl 4.000872 5.753114 7.009815 7.319805 5.748965 31 32 33 34 35 31 H 0.000000 32 H 4.017872 0.000000 33 H 3.475840 2.303133 0.000000 34 H 2.290491 3.499294 1.717784 0.000000 35 H 6.714824 3.176513 5.388202 6.624289 0.000000 36 H 6.918865 5.783666 7.645068 8.002189 4.512013 37 H 2.845282 5.744901 6.057343 5.100174 7.475833 38 H 4.520209 4.286491 5.367575 5.515603 5.559983 39 H 8.630231 7.008383 9.180369 9.742418 4.949829 40 H 7.812526 6.646764 8.572068 9.018605 5.716434 41 C 8.797340 7.672766 9.639071 10.074591 6.490017 42 Cl 9.986996 8.716294 10.611918 11.126126 7.549238 43 Cl 8.858292 8.497163 10.303510 10.462838 7.665528 44 Cl 9.514582 7.915663 10.073276 10.666515 6.069820 36 37 38 39 40 36 H 0.000000 37 H 5.958326 0.000000 38 H 6.694750 4.921982 0.000000 39 H 2.836214 7.584041 6.783596 0.000000 40 H 5.715809 7.043349 4.112640 4.108437 0.000000 41 C 6.095495 7.807881 5.165364 4.080366 1.096527 42 Cl 7.793600 9.206798 5.878824 5.637114 2.356755 43 Cl 6.307828 7.348180 5.650085 4.592809 2.352378 44 Cl 5.421406 8.535834 6.315929 2.867351 2.380810 41 42 43 44 41 C 0.000000 42 Cl 1.774564 0.000000 43 Cl 1.770432 2.912139 0.000000 44 Cl 1.771340 2.914526 2.897831 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.426491 -0.837278 0.234585 2 6 0 -0.165235 -0.974073 0.135515 3 6 0 -1.260836 2.274224 -0.620356 4 6 0 2.143616 -0.123166 0.688832 5 6 0 1.526460 0.857574 1.689704 6 6 0 0.092709 1.165757 1.220949 7 6 0 0.136257 1.894306 -0.137955 8 6 0 0.784925 0.901710 -1.109357 9 6 0 2.214467 0.596268 -0.657959 10 6 0 2.998110 -0.190011 -1.691615 11 6 0 1.237342 -1.354808 0.657257 12 7 0 4.227043 -0.691219 -1.070469 13 7 0 3.495698 -0.471196 1.103927 14 7 0 5.585807 -1.331048 0.673619 15 8 0 -0.688400 0.002772 1.090363 16 8 0 0.004124 -0.267348 -1.154126 17 8 0 -0.941765 -1.971936 -0.014343 18 8 0 1.584013 0.260702 2.969859 19 8 0 0.927110 3.064912 -0.064869 20 8 0 3.359152 0.655663 -2.745720 21 8 0 1.776125 -2.385128 -0.136827 22 8 0 -1.797787 3.311728 0.186229 23 1 0 -1.911604 1.403916 -0.635296 24 1 0 -1.179909 2.671081 -1.633441 25 1 0 2.104786 1.783515 1.680334 26 1 0 -0.388587 1.794996 1.974560 27 1 0 0.804168 1.326633 -2.114646 28 1 0 2.747072 1.539005 -0.519741 29 1 0 2.420004 -1.039036 -2.050632 30 1 0 1.102222 -1.707643 1.682173 31 1 0 4.930823 -1.038809 -1.698531 32 1 0 3.644254 -0.635058 2.086310 33 1 0 5.741082 -1.483170 1.652214 34 1 0 6.330124 -1.553929 0.040134 35 1 0 1.336205 0.909885 3.627835 36 1 0 0.349308 3.757570 0.270012 37 1 0 3.200021 0.212767 -3.578294 38 1 0 0.994717 -2.868404 -0.436809 39 1 0 -2.282324 2.916216 0.910909 40 1 0 -2.676350 -1.088032 0.080252 41 6 0 -3.713341 -0.772698 -0.085832 42 17 0 -4.776536 -2.112004 0.388457 43 17 0 -3.904492 -0.410710 -1.808288 44 17 0 -4.067926 0.673007 0.874299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3105112 0.1086332 0.1023469 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3412.7748468056 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3412.7285303074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69140 LenP2D= 142078. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.54D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999905 0.010607 -0.000509 -0.008763 Ang= 1.58 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24883200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1250 313. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1646 842. Error on total polarization charges = 0.01134 SCF Done: E(RwB97XD) = -2614.93990823 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69140 LenP2D= 142078. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174422 -0.000028799 0.000583785 2 6 -0.000880765 -0.001349785 0.001141169 3 6 0.000018834 -0.000085540 0.000569760 4 6 -0.000205670 -0.000092439 -0.000165287 5 6 0.000175662 0.000029296 0.000062804 6 6 0.000187250 -0.000345944 0.000411832 7 6 0.000470027 0.000070619 -0.000124637 8 6 -0.000177963 -0.000005238 0.000372806 9 6 -0.000178429 0.000112693 -0.000158310 10 6 -0.000146677 0.000454246 0.000291513 11 6 -0.000703181 0.000095249 -0.000175633 12 7 -0.000003354 0.000306851 -0.000363071 13 7 -0.000101792 -0.000074317 -0.000380988 14 7 0.000034765 0.000031619 -0.000126658 15 8 0.000188004 0.000833525 -0.000818881 16 8 0.000054075 0.000176924 0.000071868 17 8 0.000814014 0.000752308 -0.000187582 18 8 0.000145648 -0.000194001 0.000227959 19 8 -0.000090257 0.000006518 0.000160335 20 8 0.000074229 0.000223307 -0.000134156 21 8 0.000073219 -0.000912634 0.000310611 22 8 -0.000589114 -0.000922420 -0.000158323 23 1 -0.000415913 -0.001400051 0.000761986 24 1 -0.000026175 -0.000026249 0.000126484 25 1 0.000076513 -0.000009399 0.000050555 26 1 -0.000023863 -0.000071844 -0.000068782 27 1 0.000000434 0.000077620 -0.000154988 28 1 0.000067675 -0.000044458 0.000029939 29 1 0.000019803 0.000008556 -0.000312772 30 1 0.000060133 -0.000019756 0.000066539 31 1 -0.000052991 -0.000005084 0.000052669 32 1 0.000121918 0.000161992 -0.000109110 33 1 -0.000100967 -0.000101289 0.000075374 34 1 0.000096529 -0.000009934 -0.000048200 35 1 -0.000040839 -0.000004058 -0.000005695 36 1 -0.000303491 0.000051472 0.000070664 37 1 0.000045043 -0.000049574 -0.000025325 38 1 0.000074270 0.000006517 -0.000082909 39 1 -0.000057014 0.000277491 -0.000238984 40 1 -0.000175109 -0.000091335 -0.000507161 41 6 -0.000184666 0.000396146 -0.001904149 42 17 -0.000036780 -0.001284324 0.001543932 43 17 -0.000107309 -0.000198823 -0.001114796 44 17 0.001629851 0.003254349 0.000383809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254349 RMS 0.000536116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017883012 RMS 0.001498447 Search for a local minimum. Step number 20 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 15 13 16 17 18 20 19 DE= 7.33D-04 DEPred=-2.06D-04 R=-3.57D+00 Trust test=-3.57D+00 RLast= 2.50D-01 DXMaxT set to 1.11D-01 ITU= -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00449 0.00597 0.00917 0.01136 Eigenvalues --- 0.01155 0.01296 0.01368 0.01498 0.01506 Eigenvalues --- 0.01517 0.01557 0.01677 0.01702 0.01901 Eigenvalues --- 0.01967 0.02166 0.02411 0.02492 0.02558 Eigenvalues --- 0.02620 0.02720 0.03027 0.03234 0.03613 Eigenvalues --- 0.03993 0.04325 0.04630 0.04827 0.04928 Eigenvalues --- 0.05042 0.05091 0.05188 0.05359 0.05520 Eigenvalues --- 0.05604 0.05682 0.05930 0.05936 0.06038 Eigenvalues --- 0.06190 0.06466 0.06618 0.06855 0.07095 Eigenvalues --- 0.07564 0.07768 0.07961 0.08557 0.08942 Eigenvalues --- 0.09835 0.10263 0.10914 0.11227 0.11553 Eigenvalues --- 0.11894 0.12102 0.13443 0.13828 0.14344 Eigenvalues --- 0.14376 0.15381 0.15674 0.15928 0.15950 Eigenvalues --- 0.15998 0.16000 0.16005 0.16007 0.16054 Eigenvalues --- 0.16254 0.17345 0.18167 0.18358 0.20975 Eigenvalues --- 0.21990 0.22247 0.22530 0.23131 0.24782 Eigenvalues --- 0.25075 0.25868 0.26376 0.26535 0.27300 Eigenvalues --- 0.27610 0.28309 0.28974 0.29317 0.29646 Eigenvalues --- 0.29825 0.30597 0.32391 0.33132 0.34114 Eigenvalues --- 0.34301 0.34383 0.34537 0.34575 0.34616 Eigenvalues --- 0.34639 0.34750 0.35145 0.36055 0.36944 Eigenvalues --- 0.38944 0.41912 0.42477 0.43316 0.43352 Eigenvalues --- 0.44546 0.45723 0.46451 0.46750 0.47010 Eigenvalues --- 0.47292 0.47302 0.53794 0.55039 0.55367 Eigenvalues --- 0.56144 0.56209 0.56287 0.58398 0.59182 Eigenvalues --- 0.75831 RFO step: Lambda=-4.20995237D-04 EMin= 2.69477849D-04 Quartic linear search produced a step of -0.76765. Maximum step size ( 0.111) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.06242619 RMS(Int)= 0.00228029 Iteration 2 RMS(Cart)= 0.00466951 RMS(Int)= 0.00011690 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.00011666 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51005 -0.00027 0.00002 0.00009 0.00012 2.51017 R2 2.50426 -0.00041 -0.00029 -0.00039 -0.00068 2.50358 R3 2.52161 -0.00008 -0.00001 -0.00024 -0.00025 2.52136 R4 2.91802 -0.00002 0.00095 -0.00174 -0.00078 2.91724 R5 2.76421 0.00063 -0.00139 -0.00874 -0.01012 2.75410 R6 2.79738 0.00093 -0.00253 -0.00481 -0.00732 2.79006 R7 2.40611 0.00311 0.00155 0.00421 0.00577 2.41187 R8 2.88387 -0.00113 0.00145 0.00020 0.00165 2.88552 R9 2.68269 -0.00084 0.00101 -0.00152 -0.00051 2.68217 R10 2.05377 -0.00150 0.00053 0.00158 0.00211 2.05588 R11 2.06178 -0.00002 -0.00015 0.00006 -0.00009 2.06169 R12 2.89349 0.00016 0.00018 0.00127 0.00146 2.89495 R13 2.88853 -0.00098 -0.00085 -0.00160 -0.00246 2.88607 R14 2.89027 -0.00132 -0.00117 0.00038 -0.00079 2.88949 R15 2.75249 -0.00019 -0.00038 -0.00120 -0.00159 2.75091 R16 2.90941 0.00048 -0.00020 0.00036 0.00014 2.90955 R17 2.67138 -0.00014 -0.00015 -0.00056 -0.00071 2.67068 R18 2.06311 0.00005 -0.00004 -0.00036 -0.00039 2.06271 R19 2.91490 0.00115 -0.00011 -0.00007 -0.00018 2.91472 R20 2.65889 0.00236 0.00151 0.00001 0.00151 2.66040 R21 2.06622 -0.00008 -0.00014 -0.00046 -0.00060 2.06562 R22 2.89667 -0.00103 0.00077 0.00240 0.00316 2.89983 R23 2.67322 0.00016 -0.00005 0.00087 0.00082 2.67404 R24 2.89112 -0.00032 0.00052 0.00029 0.00081 2.89193 R25 2.65797 0.00089 -0.00029 -0.00037 -0.00067 2.65731 R26 2.06278 -0.00002 -0.00008 -0.00016 -0.00024 2.06254 R27 2.86640 -0.00005 0.00000 -0.00036 -0.00036 2.86604 R28 2.06277 0.00005 0.00001 0.00002 0.00004 2.06280 R29 2.76915 -0.00012 -0.00007 -0.00008 -0.00015 2.76900 R30 2.64336 -0.00017 0.00004 -0.00025 -0.00021 2.64314 R31 2.05620 0.00030 0.00032 0.00024 0.00056 2.05676 R32 2.66070 -0.00013 -0.00010 -0.00077 -0.00087 2.65983 R33 2.06422 0.00000 0.00000 0.00006 0.00006 2.06428 R34 1.89970 0.00003 0.00005 0.00005 0.00010 1.89980 R35 1.90291 0.00005 -0.00009 0.00002 -0.00007 1.90284 R36 1.89435 -0.00001 0.00011 0.00002 0.00013 1.89448 R37 1.89443 -0.00006 -0.00003 0.00008 0.00005 1.89449 R38 3.68328 0.00142 -0.05539 0.00097 -0.05442 3.62886 R39 1.80840 -0.00003 -0.00005 -0.00011 -0.00016 1.80824 R40 1.81824 -0.00024 0.00012 -0.00049 -0.00038 1.81787 R41 1.80729 0.00004 -0.00002 -0.00005 -0.00007 1.80723 R42 1.82644 0.00010 0.00021 -0.00126 -0.00105 1.82539 R43 1.80898 0.00025 -0.00040 0.00042 0.00002 1.80900 R44 2.07214 0.00160 0.00226 0.00055 0.00281 2.07494 R45 3.35344 -0.00193 -0.00104 0.00244 0.00140 3.35484 R46 3.34563 0.00075 0.00228 0.00178 0.00406 3.34969 R47 3.34735 0.00140 0.00090 0.00573 0.00663 3.35398 A1 2.10447 -0.00024 -0.00059 -0.00103 -0.00163 2.10284 A2 2.08796 -0.00019 0.00029 -0.00060 -0.00031 2.08765 A3 2.09049 0.00043 0.00035 0.00169 0.00203 2.09253 A4 1.84311 0.00012 0.00200 0.00442 0.00642 1.84954 A5 1.88405 -0.00061 0.00124 0.00002 0.00123 1.88529 A6 1.98285 -0.00365 -0.00249 0.00701 0.00455 1.98740 A7 1.86585 0.00002 0.00015 0.00487 0.00500 1.87085 A8 1.96283 0.00267 -0.00030 -0.01144 -0.01176 1.95107 A9 1.91920 0.00148 -0.00033 -0.00430 -0.00465 1.91455 A10 1.92688 0.00007 -0.00069 0.00267 0.00196 1.92885 A11 1.93175 -0.00001 0.00189 0.00173 0.00361 1.93536 A12 1.89248 -0.00022 -0.00010 -0.00224 -0.00233 1.89015 A13 1.94612 0.00034 0.00176 0.00126 0.00300 1.94912 A14 1.86481 -0.00011 -0.00216 0.00002 -0.00213 1.86267 A15 1.89962 -0.00010 -0.00091 -0.00373 -0.00463 1.89499 A16 1.86832 -0.00021 0.00166 -0.00151 0.00016 1.86848 A17 1.86550 0.00047 0.00168 0.00577 0.00747 1.87297 A18 1.91868 0.00010 0.00018 -0.00064 -0.00047 1.91821 A19 1.96957 -0.00029 -0.00350 -0.00419 -0.00770 1.96187 A20 1.89709 0.00031 0.00021 0.00120 0.00140 1.89848 A21 1.94283 -0.00037 -0.00009 -0.00060 -0.00068 1.94215 A22 1.88026 0.00001 -0.00008 0.00047 0.00038 1.88064 A23 1.88083 0.00016 0.00055 0.00006 0.00061 1.88145 A24 1.90088 -0.00003 0.00025 0.00060 0.00085 1.90173 A25 1.98029 -0.00008 0.00057 0.00020 0.00077 1.98106 A26 1.89750 0.00004 -0.00082 -0.00059 -0.00141 1.89609 A27 1.92230 -0.00009 -0.00045 -0.00067 -0.00112 1.92117 A28 1.91397 -0.00061 -0.00188 0.00265 0.00079 1.91476 A29 1.96036 -0.00051 0.00157 -0.00197 -0.00042 1.95995 A30 1.89154 0.00001 -0.00052 0.00116 0.00065 1.89218 A31 1.90107 0.00114 0.00060 -0.00257 -0.00197 1.89911 A32 1.92604 0.00004 0.00030 -0.00032 -0.00002 1.92602 A33 1.87054 -0.00005 -0.00003 0.00101 0.00099 1.87153 A34 1.95004 0.00162 -0.00014 0.00187 0.00174 1.95178 A35 1.92655 -0.00091 0.00316 -0.00516 -0.00200 1.92454 A36 1.89878 -0.00065 0.00013 0.00247 0.00260 1.90137 A37 1.83837 -0.00033 -0.00054 -0.00051 -0.00106 1.83731 A38 1.94026 -0.00028 -0.00029 -0.00206 -0.00234 1.93792 A39 1.90924 0.00056 -0.00234 0.00323 0.00090 1.91014 A40 1.91529 0.00002 0.00021 0.00606 0.00628 1.92156 A41 1.90019 0.00073 0.00092 -0.00658 -0.00567 1.89452 A42 1.91666 -0.00023 0.00044 0.00238 0.00280 1.91947 A43 1.94138 -0.00048 -0.00036 -0.00015 -0.00052 1.94086 A44 1.91025 -0.00029 -0.00018 0.00032 0.00012 1.91037 A45 1.87971 0.00026 -0.00103 -0.00218 -0.00320 1.87651 A46 1.88664 0.00052 0.00028 0.00050 0.00076 1.88740 A47 1.96102 -0.00038 -0.00238 -0.00127 -0.00365 1.95737 A48 1.89393 -0.00001 0.00133 0.00197 0.00330 1.89724 A49 1.96618 -0.00007 -0.00011 0.00046 0.00036 1.96654 A50 1.89742 -0.00038 -0.00039 -0.00232 -0.00270 1.89472 A51 1.85657 0.00030 0.00138 0.00068 0.00205 1.85863 A52 1.89834 0.00016 0.00001 -0.00031 -0.00031 1.89803 A53 1.91080 -0.00011 0.00012 -0.00139 -0.00127 1.90953 A54 1.93354 -0.00001 -0.00008 0.00159 0.00151 1.93504 A55 1.88573 -0.00005 0.00005 0.00017 0.00022 1.88594 A56 1.89500 0.00006 -0.00000 0.00116 0.00115 1.89615 A57 1.93931 -0.00005 -0.00010 -0.00120 -0.00130 1.93801 A58 1.92478 0.00075 -0.00041 -0.00338 -0.00382 1.92096 A59 1.91500 0.00022 -0.00105 0.00139 0.00030 1.91530 A60 1.85909 -0.00055 0.00045 -0.00125 -0.00078 1.85831 A61 1.95430 -0.00093 -0.00215 -0.00464 -0.00679 1.94752 A62 1.89024 0.00007 0.00159 0.00411 0.00571 1.89594 A63 1.91786 0.00046 0.00175 0.00402 0.00577 1.92364 A64 2.18955 -0.00002 -0.00013 0.00088 0.00073 2.19028 A65 2.06088 -0.00005 0.00036 -0.00001 0.00035 2.06123 A66 2.02702 0.00007 0.00005 -0.00024 -0.00019 2.02683 A67 2.13064 0.00007 -0.00041 0.00012 -0.00031 2.13034 A68 2.08451 0.00005 0.00011 0.00167 0.00178 2.08629 A69 2.04188 -0.00015 -0.00025 -0.00167 -0.00191 2.03997 A70 2.10821 0.00021 0.00067 0.00140 0.00206 2.11027 A71 2.11697 -0.00019 -0.00060 -0.00089 -0.00151 2.11546 A72 2.05797 -0.00002 -0.00011 -0.00055 -0.00067 2.05730 A73 1.99766 -0.00075 -0.00135 -0.00028 -0.00163 1.99603 A74 2.01816 0.00003 -0.00148 -0.00196 -0.00344 2.01472 A75 1.75344 0.01788 0.07507 0.03280 0.10786 1.86131 A76 1.90252 0.00002 -0.00007 0.00037 0.00030 1.90282 A77 1.85248 0.00019 -0.00028 0.00319 0.00291 1.85539 A78 1.91039 0.00007 0.00005 0.00069 0.00074 1.91113 A79 1.80449 -0.00005 0.00008 0.00356 0.00364 1.80813 A80 1.89612 -0.00046 0.00266 -0.00130 0.00137 1.89749 A81 1.88502 -0.00150 -0.00111 0.00455 0.00299 1.88801 A82 1.88416 0.00036 0.00142 -0.01042 -0.00870 1.87546 A83 1.91976 0.00305 -0.00242 -0.00841 -0.01065 1.90911 A84 1.92800 -0.00030 -0.00276 0.00832 0.00512 1.93312 A85 1.92962 -0.00280 -0.00186 -0.00253 -0.00487 1.92476 A86 1.91650 0.00126 0.00663 0.00811 0.01556 1.93206 A87 3.27540 0.00898 -0.01876 -0.00395 -0.02229 3.25311 A88 2.91087 0.00118 0.04736 0.09810 0.14558 3.05645 D1 -0.04785 0.00017 0.00234 0.00768 0.01002 -0.03784 D2 -3.06979 0.00010 -0.00077 0.00114 0.00036 -3.06943 D3 3.11837 -0.00000 -0.00007 0.00519 0.00513 3.12350 D4 0.09644 -0.00008 -0.00318 -0.00135 -0.00453 0.09191 D5 0.19405 -0.00026 -0.00181 -0.00721 -0.00902 0.18503 D6 3.08453 -0.00039 -0.00445 -0.00689 -0.01134 3.07319 D7 -2.97221 -0.00009 0.00060 -0.00476 -0.00415 -2.97637 D8 -0.08173 -0.00022 -0.00204 -0.00443 -0.00647 -0.08820 D9 -3.09831 0.00000 -0.00282 -0.00481 -0.00763 -3.10594 D10 0.05256 0.00007 0.00144 0.00116 0.00260 0.05516 D11 0.06771 -0.00017 -0.00520 -0.00723 -0.01243 0.05528 D12 -3.06461 -0.00009 -0.00094 -0.00127 -0.00221 -3.06681 D13 -1.07152 0.00020 0.00074 0.00256 0.00331 -1.06821 D14 3.05101 0.00072 0.00445 0.00977 0.01423 3.06524 D15 0.97592 0.00037 0.00267 0.00496 0.00764 0.98355 D16 0.91933 0.00001 0.00244 0.01026 0.01271 0.93205 D17 -1.24132 0.00052 0.00615 0.01747 0.02363 -1.21768 D18 2.96677 0.00017 0.00437 0.01266 0.01704 2.98381 D19 3.05253 -0.00095 0.00127 0.00942 0.01068 3.06321 D20 0.89188 -0.00044 0.00498 0.01662 0.02160 0.91348 D21 -1.18322 -0.00079 0.00320 0.01181 0.01501 -1.16821 D22 1.04086 -0.00000 -0.00100 0.00668 0.00570 1.04656 D23 -0.96258 0.00063 -0.00341 0.00242 -0.00100 -0.96358 D24 -3.07060 -0.00281 -0.00292 0.01139 0.00847 -3.06214 D25 -1.02757 0.00060 0.00113 -0.00458 -0.00344 -1.03101 D26 0.94814 0.00045 0.00409 0.00288 0.00699 0.95513 D27 3.08373 0.00459 0.00362 -0.01055 -0.00693 3.07680 D28 2.74471 -0.00303 -0.01393 0.02605 0.01211 2.75682 D29 0.65224 -0.00250 -0.01451 0.02363 0.00913 0.66137 D30 -1.42485 -0.00525 -0.01429 0.02777 0.01343 -1.41142 D31 1.22501 0.00025 0.01704 -0.04496 -0.02791 1.19710 D32 -3.01870 0.00026 0.01829 -0.04772 -0.02943 -3.04813 D33 -0.92365 -0.00002 0.01741 -0.04534 -0.02792 -0.95157 D34 -0.93830 -0.00023 0.01395 -0.04967 -0.03572 -0.97401 D35 1.10118 -0.00022 0.01520 -0.05242 -0.03724 1.06394 D36 -3.08696 -0.00049 0.01432 -0.05004 -0.03573 -3.12269 D37 -3.02077 0.00003 0.01399 -0.04475 -0.03075 -3.05152 D38 -0.98129 0.00004 0.01524 -0.04750 -0.03227 -1.01356 D39 1.11376 -0.00024 0.01437 -0.04512 -0.03076 1.08300 D40 -1.58184 -0.00024 0.00367 -0.01007 -0.00641 -1.58825 D41 0.57317 0.00004 0.00684 -0.00504 0.00181 0.57497 D42 2.64684 0.00005 0.00540 -0.00884 -0.00344 2.64340 D43 1.10551 -0.00006 -0.00051 0.00318 0.00267 1.10818 D44 -3.03482 -0.00006 0.00045 0.00373 0.00418 -3.03064 D45 -0.94971 -0.00010 0.00037 0.00330 0.00367 -0.94604 D46 -1.00922 0.00014 0.00180 0.00580 0.00761 -1.00161 D47 1.13363 0.00014 0.00276 0.00635 0.00912 1.14276 D48 -3.06444 0.00010 0.00268 0.00592 0.00861 -3.05583 D49 -3.12006 0.00024 0.00078 0.00340 0.00418 -3.11589 D50 -0.97721 0.00024 0.00174 0.00395 0.00569 -0.97152 D51 1.10790 0.00021 0.00166 0.00351 0.00517 1.11308 D52 -1.11173 0.00025 0.00342 0.00066 0.00408 -1.10765 D53 2.99104 0.00022 0.00499 0.00058 0.00556 2.99660 D54 0.94316 0.00008 0.00385 -0.00075 0.00309 0.94625 D55 0.93579 0.00053 0.00456 0.00440 0.00896 0.94475 D56 -1.24463 0.00050 0.00612 0.00433 0.01044 -1.23418 D57 2.99067 0.00037 0.00498 0.00299 0.00797 2.99865 D58 3.09978 0.00009 0.00218 0.00161 0.00380 3.10358 D59 0.91936 0.00005 0.00375 0.00153 0.00529 0.92465 D60 -1.12852 -0.00008 0.00261 0.00020 0.00281 -1.12570 D61 1.10409 -0.00058 -0.00216 -0.00913 -0.01129 1.09279 D62 -3.04138 -0.00042 -0.00528 -0.01298 -0.01826 -3.05964 D63 -0.92397 -0.00038 -0.00338 -0.00813 -0.01152 -0.93549 D64 -0.94509 -0.00047 -0.00328 -0.00858 -0.01185 -0.95695 D65 1.19263 -0.00030 -0.00641 -0.01244 -0.01882 1.17381 D66 -2.97315 -0.00026 -0.00450 -0.00759 -0.01207 -2.98523 D67 -3.08369 -0.00038 -0.00094 -0.00663 -0.00757 -3.09126 D68 -0.94597 -0.00022 -0.00406 -0.01049 -0.01454 -0.96051 D69 1.17144 -0.00018 -0.00216 -0.00564 -0.00779 1.16364 D70 -2.66501 -0.00009 -0.00402 0.00364 -0.00037 -2.66538 D71 0.72190 0.00001 -0.00149 0.00287 0.00139 0.72329 D72 -0.62530 -0.00011 -0.00181 0.00216 0.00036 -0.62494 D73 2.76161 -0.00000 0.00073 0.00139 0.00212 2.76373 D74 1.55451 -0.00051 -0.00617 -0.00274 -0.00891 1.54561 D75 -1.34177 -0.00041 -0.00364 -0.00351 -0.00715 -1.34891 D76 -1.12445 -0.00029 -0.00209 -0.00128 -0.00336 -1.12781 D77 0.99200 0.00040 -0.00158 -0.00401 -0.00559 0.98641 D78 3.05518 0.00003 -0.00101 -0.00319 -0.00420 3.05099 D79 3.07819 -0.00044 -0.00306 -0.00180 -0.00486 3.07334 D80 -1.08854 0.00024 -0.00256 -0.00452 -0.00708 -1.09563 D81 0.97464 -0.00012 -0.00199 -0.00371 -0.00569 0.96895 D82 0.93295 -0.00029 -0.00227 -0.00063 -0.00290 0.93005 D83 3.04940 0.00039 -0.00177 -0.00336 -0.00513 3.04427 D84 -1.17060 0.00002 -0.00120 -0.00254 -0.00374 -1.17434 D85 2.98202 -0.00003 -0.00156 -0.00158 -0.00313 2.97889 D86 -1.22096 0.00004 -0.00094 -0.00082 -0.00176 -1.22272 D87 0.91057 -0.00004 -0.00194 -0.00195 -0.00389 0.90668 D88 -3.10069 0.00012 0.00691 -0.01295 -0.00605 -3.10675 D89 1.09037 0.00055 0.00351 -0.00743 -0.00392 1.08645 D90 -0.97578 0.00022 0.00676 -0.00991 -0.00316 -0.97893 D91 1.03071 0.00041 0.00577 -0.01054 -0.00476 1.02595 D92 -1.06141 0.00083 0.00237 -0.00501 -0.00263 -1.06404 D93 -3.12756 0.00050 0.00563 -0.00750 -0.00186 -3.12942 D94 -1.01822 -0.00023 0.00527 -0.01005 -0.00478 -1.02299 D95 -3.11034 0.00019 0.00187 -0.00453 -0.00265 -3.11299 D96 1.10670 -0.00013 0.00513 -0.00701 -0.00188 1.10482 D97 -1.04142 -0.00059 0.00127 -0.00338 -0.00211 -1.04353 D98 1.08240 -0.00090 0.00034 -0.00310 -0.00275 1.07965 D99 -3.11698 -0.00026 0.00101 -0.00431 -0.00329 -3.12027 D100 3.08226 -0.00169 -0.00295 0.00992 0.00699 3.08925 D101 -1.07238 -0.00180 -0.00268 0.00934 0.00666 -1.06573 D102 0.98172 -0.00120 -0.00313 0.00422 0.00108 0.98280 D103 -1.09334 -0.00044 -0.00173 0.00907 0.00735 -1.08598 D104 1.03521 -0.00056 -0.00146 0.00849 0.00702 1.04223 D105 3.08931 0.00005 -0.00191 0.00337 0.00145 3.09076 D106 0.99352 -0.00068 -0.00357 0.00803 0.00446 0.99798 D107 3.12206 -0.00079 -0.00331 0.00745 0.00413 3.12619 D108 -1.10703 -0.00019 -0.00376 0.00233 -0.00144 -1.10847 D109 0.67756 0.00096 -0.00539 -0.00198 -0.00738 0.67019 D110 -1.47695 -0.00045 -0.00511 -0.00469 -0.00980 -1.48675 D111 2.78331 -0.00022 -0.00288 -0.00482 -0.00769 2.77562 D112 1.13447 0.00039 -0.00255 -0.00428 -0.00684 1.12764 D113 -2.97137 0.00024 -0.00547 -0.00523 -0.01071 -2.98208 D114 -0.91817 0.00032 -0.00407 -0.00562 -0.00971 -0.92788 D115 -0.96929 -0.00022 -0.00360 0.00004 -0.00356 -0.97285 D116 1.20805 -0.00038 -0.00652 -0.00091 -0.00743 1.20062 D117 -3.02193 -0.00029 -0.00513 -0.00130 -0.00643 -3.02836 D118 -3.04428 -0.00006 -0.00199 0.00263 0.00064 -3.04364 D119 -0.86693 -0.00022 -0.00491 0.00168 -0.00323 -0.87017 D120 1.18626 -0.00013 -0.00352 0.00128 -0.00223 1.18403 D121 -1.04078 -0.00057 -0.00158 -0.00495 -0.00653 -1.04731 D122 1.07186 -0.00037 -0.00094 -0.00183 -0.00278 1.06908 D123 -3.11814 -0.00084 -0.00203 -0.00290 -0.00495 -3.12309 D124 -0.78735 -0.00005 -0.00298 -0.00047 -0.00346 -0.79081 D125 -2.84427 -0.00002 -0.00312 0.00030 -0.00282 -2.84709 D126 1.29417 0.00012 -0.00303 0.00171 -0.00132 1.29285 D127 -2.92339 -0.00039 -0.00148 -0.00051 -0.00198 -2.92537 D128 1.30288 -0.00037 -0.00161 0.00026 -0.00134 1.30154 D129 -0.84186 -0.00022 -0.00152 0.00167 0.00015 -0.84171 D130 1.28264 -0.00008 -0.00183 0.00163 -0.00019 1.28245 D131 -0.77428 -0.00006 -0.00196 0.00241 0.00045 -0.77383 D132 -2.91902 0.00009 -0.00187 0.00382 0.00194 -2.91708 D133 0.36103 0.00002 0.00053 -0.00340 -0.00287 0.35815 D134 -2.89815 0.00009 0.00360 0.00304 0.00664 -2.89151 D135 2.43375 -0.00005 0.00071 -0.00514 -0.00444 2.42932 D136 -0.82543 0.00002 0.00378 0.00130 0.00508 -0.82035 D137 -1.74442 -0.00011 0.00062 -0.00583 -0.00520 -1.74963 D138 1.27958 -0.00004 0.00369 0.00062 0.00431 1.28389 D139 -2.36851 0.00010 0.00644 0.00041 0.00685 -2.36166 D140 1.84989 -0.00001 0.00633 0.00147 0.00780 1.85769 D141 -0.22720 -0.00002 0.00636 0.00066 0.00702 -0.22018 D142 -0.52137 0.00026 -0.00226 -0.02681 -0.02909 -0.55046 D143 -2.66465 -0.00021 0.00048 -0.02029 -0.01981 -2.68447 D144 1.51713 -0.00001 -0.00131 -0.02517 -0.02647 1.49067 D145 -2.74038 -0.00027 -0.07125 0.06746 -0.00383 -2.74421 D146 1.53814 0.00150 -0.08141 0.03942 -0.04304 1.49509 D147 -0.57540 -0.00623 -0.09669 0.03178 -0.06387 -0.63927 Item Value Threshold Converged? Maximum Force 0.017883 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.551256 0.001800 NO RMS Displacement 0.064037 0.001200 NO Predicted change in Energy=-4.378897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098388 -0.131595 0.682309 2 6 0 0.728627 1.251648 -1.442047 3 6 0 3.331644 -0.801237 -0.323658 4 6 0 -0.762515 0.508340 0.445968 5 6 0 0.323912 0.917547 1.445500 6 6 0 1.682432 0.822958 0.727127 7 6 0 1.970181 -0.644622 0.349748 8 6 0 0.848731 -1.039818 -0.620269 9 6 0 -0.508453 -0.952846 0.081475 10 6 0 -1.634365 -1.539260 -0.748370 11 6 0 -0.644120 1.439258 -0.761247 12 7 0 -2.913405 -1.152601 -0.147015 13 7 0 -2.074128 0.614721 1.068435 14 7 0 -4.322321 0.127924 1.145830 15 8 0 1.725166 1.608624 -0.440296 16 8 0 0.900244 -0.185080 -1.735675 17 8 0 0.870471 1.929702 -2.514003 18 8 0 0.019248 2.218413 1.906188 19 8 0 1.922939 -1.480946 1.490218 20 8 0 -1.549448 -2.935201 -0.726562 21 8 0 -1.672740 1.210482 -1.694372 22 8 0 4.376901 -0.555934 0.604674 23 1 0 3.409393 -0.155943 -1.196089 24 1 0 3.436327 -1.837755 -0.647617 25 1 0 0.320976 0.214207 2.280223 26 1 0 2.456100 1.201078 1.400389 27 1 0 1.007816 -2.058215 -0.979185 28 1 0 -0.462631 -1.540010 1.000553 29 1 0 -1.601343 -1.161671 -1.768627 30 1 0 -0.676686 2.472888 -0.409366 31 1 0 -3.722981 -1.655720 -0.466628 32 1 0 -2.238257 1.420445 1.649634 33 1 0 -4.489357 0.911537 1.748396 34 1 0 -5.100150 -0.461848 0.917364 35 1 0 0.599655 2.434923 2.635482 36 1 0 2.795875 -1.439024 1.892235 37 1 0 -1.677145 -3.276640 -1.610703 38 1 0 -1.287925 1.499335 -2.531957 39 1 0 4.604996 0.373203 0.572022 40 1 0 2.760021 2.121387 -2.797646 41 6 0 3.804436 2.261756 -3.106071 42 17 0 3.887951 3.703571 -4.138501 43 17 0 4.291929 0.814972 -4.006738 44 17 0 4.820038 2.476330 -1.666417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.590457 0.000000 3 C 6.542607 3.498690 0.000000 4 C 2.433450 2.518057 4.366858 0.000000 5 C 3.659959 2.934850 3.889806 1.531939 0.000000 6 C 4.875389 2.408077 2.542058 2.481088 1.539670 7 C 5.105309 2.889261 1.526954 2.967524 2.520167 8 C 4.254565 2.437327 2.511923 2.475836 2.893807 9 C 2.782663 2.951488 3.864384 1.527241 2.460034 10 C 2.484296 3.722108 5.038483 2.525714 3.831947 11 C 3.251902 1.543735 4.584539 1.529051 2.465564 12 N 1.328326 4.552133 6.257419 2.781489 4.159548 13 N 1.324836 3.816232 5.758926 1.455716 2.446319 14 N 1.334247 5.785494 7.848944 3.647841 4.722371 15 O 5.249313 1.457405 2.898586 2.860882 2.448944 16 O 4.673175 1.476434 2.878393 2.829340 3.415819 17 O 5.497017 1.276309 4.279370 3.667198 4.123208 18 O 4.091464 3.556477 5.006243 2.380703 1.413261 19 O 5.261862 4.182300 2.395120 3.501339 2.882994 20 O 3.499191 4.819881 5.342396 3.721836 4.803229 21 O 3.079327 2.414938 5.565046 2.429521 3.732457 22 O 7.487726 4.557009 1.419344 5.250853 4.393729 23 H 6.773492 3.037815 1.087926 4.532377 4.201258 24 H 6.883472 4.184157 1.090999 4.932581 4.654026 25 H 3.790114 3.885584 4.107974 2.150571 1.091540 26 H 5.757082 3.326585 2.783555 3.427869 2.151430 27 H 4.830459 3.353712 2.722111 3.428168 3.898972 28 H 3.005350 3.895991 4.086055 2.143183 2.618438 29 H 3.051112 3.370389 5.152884 2.897758 4.284900 30 H 3.720178 2.129029 5.176288 2.144391 2.619315 31 H 2.008265 5.405649 7.107624 3.778934 5.162875 32 H 2.020983 4.288284 6.312967 2.111531 2.619024 33 H 2.039476 6.125517 8.270131 3.968406 4.822795 34 H 2.042393 6.517478 8.529389 4.469738 5.621575 35 H 4.906875 4.247707 5.166527 3.218882 1.947952 36 H 6.157567 4.757171 2.367278 4.306513 3.444358 37 H 4.143566 5.130456 5.733417 4.403693 5.561997 38 H 4.033511 2.305587 5.613344 3.182164 4.330896 39 H 7.720694 4.455826 1.950122 5.370691 4.403062 40 H 7.176835 2.592423 3.871575 5.052842 5.038665 41 C 8.229759 3.640041 4.165006 6.045534 5.885383 42 Cl 9.314378 4.823289 5.929232 7.270054 7.186471 43 Cl 8.803405 4.411967 4.135137 6.742998 6.744077 44 Cl 8.661366 4.276662 3.841974 6.284907 5.685858 6 7 8 9 10 6 C 0.000000 7 C 1.542402 0.000000 8 C 2.445500 1.534524 0.000000 9 C 2.893151 2.512090 1.530346 0.000000 10 C 4.331086 3.872853 2.536063 1.516642 0.000000 11 C 2.829828 3.522987 2.897291 2.539832 3.138841 12 N 5.078255 4.935000 3.793462 2.424026 1.465290 13 N 3.777776 4.296380 3.759298 2.425426 2.851983 14 N 6.059327 6.389534 5.587710 4.104449 3.686815 15 O 1.407826 2.400275 2.795492 3.438376 4.614167 16 O 2.773689 2.388500 1.406186 2.424031 3.038556 17 O 3.519813 4.004694 3.522037 4.116676 4.628754 18 O 2.470559 3.798106 4.205603 3.696610 4.888888 19 O 2.438878 1.415041 2.408874 2.859216 4.203462 20 O 5.165464 4.335087 3.058601 2.380405 1.398691 21 O 4.155841 4.570636 3.546176 3.031367 2.908174 22 O 3.029274 2.421809 3.765982 4.929297 6.239630 23 H 2.763947 2.167891 2.769440 4.197231 5.249144 24 H 3.470657 2.137262 2.707971 4.108033 5.080469 25 H 2.153195 2.680335 3.203742 2.623825 4.008788 26 H 1.093078 2.178663 3.418817 3.894547 5.372013 27 H 3.415811 2.165746 1.091449 2.155438 2.702538 28 H 3.203073 2.672796 2.144044 1.091589 2.105159 29 H 4.577195 4.184571 2.708586 2.158910 1.088388 30 H 3.095048 4.159451 3.835425 3.464806 4.138769 31 H 6.065260 5.839595 4.615570 3.335811 2.110748 32 H 4.071831 4.864684 4.553553 3.329242 3.856808 33 H 6.256342 6.789954 6.157398 4.701292 4.515665 34 H 6.905819 7.095433 6.171511 4.692916 3.993388 35 H 2.722619 4.072654 4.768205 4.384955 5.677626 36 H 2.777372 1.921487 3.203656 3.799185 5.158475 37 H 5.793005 4.906513 3.516302 3.103115 1.940087 38 H 4.461181 4.849333 3.829771 3.667532 3.540376 39 H 2.961034 2.833307 4.186612 5.305319 6.658122 40 H 3.907830 4.263888 4.288031 5.331338 6.075401 41 C 4.611555 4.873829 5.080924 6.252610 7.041806 42 Cl 6.069314 6.536743 6.641878 7.669340 8.335241 43 Cl 5.405462 5.147806 5.173396 6.548460 7.161029 44 Cl 4.278699 4.682623 5.406386 6.573218 7.656834 11 12 13 14 15 11 C 0.000000 12 N 3.499239 0.000000 13 N 2.464249 2.303288 0.000000 14 N 4.345769 2.301356 2.301594 0.000000 15 O 2.396917 5.406174 4.206988 6.424980 0.000000 16 O 2.443981 4.243095 4.165285 5.972958 2.361330 17 O 2.367841 5.424107 4.820135 6.603474 2.265801 18 O 2.856983 4.917300 2.766926 4.878269 2.964454 19 O 4.492937 5.116499 4.532798 6.458354 3.648485 20 O 4.467294 2.318170 4.012387 4.536234 5.608154 21 O 1.407523 3.085081 2.854671 4.032240 3.643761 22 O 5.572898 7.353204 6.572768 8.742824 3.578962 23 H 4.377753 6.486267 5.982557 8.083599 2.553731 24 H 5.234670 6.406179 6.270931 8.202254 3.853386 25 H 3.417997 4.268591 2.713920 4.780638 3.364130 26 H 3.786921 6.063485 4.580062 6.867565 2.021999 27 H 3.874107 4.109576 4.564615 6.140460 3.775010 28 H 3.465966 2.733732 2.691542 4.207175 4.095900 29 H 2.948885 2.085956 3.380535 4.190565 4.528208 30 H 1.092370 4.268010 2.754909 4.605230 2.552804 31 H 4.375509 1.005333 3.198443 2.478026 6.351295 32 H 2.890324 3.210038 1.006937 2.503548 4.484634 33 H 4.621975 3.215102 2.526615 1.002515 6.625452 34 H 5.127196 2.528220 3.215375 1.002520 7.260512 35 H 3.751812 5.740576 3.594146 5.636236 3.377862 36 H 5.211434 6.069304 5.349153 7.326743 3.984379 37 H 4.901878 2.860465 4.741104 5.117273 6.067238 38 H 1.885075 3.919553 3.789918 4.961295 3.669566 39 H 5.519720 7.705287 6.701899 8.949101 3.293095 40 H 4.024971 7.066300 6.370684 8.347722 2.625061 41 C 5.095522 8.095877 7.395724 9.416798 3.443298 42 Cl 6.088729 9.261361 8.497032 10.397979 4.768979 43 Cl 5.940330 8.407475 8.143964 10.061128 4.465161 44 Cl 5.634880 8.676628 7.646864 9.849187 3.440134 16 17 18 19 20 16 O 0.000000 17 O 2.253660 0.000000 18 O 4.451528 4.510656 0.000000 19 O 3.623749 5.364139 4.181187 0.000000 20 O 3.818700 5.719986 5.995992 4.368804 0.000000 21 O 2.927379 2.767128 4.103996 5.505843 4.258938 22 O 4.207364 5.310328 5.327296 2.767989 6.523398 23 H 2.566677 3.540189 5.172502 3.343863 5.703932 24 H 3.216663 4.925519 5.886497 2.643482 5.105739 25 H 4.077060 5.121471 2.061015 2.462507 4.738989 26 H 3.765238 4.285741 2.688690 2.735979 6.138171 27 H 2.022989 4.275279 5.252827 2.696042 2.715239 28 H 3.343682 5.115483 3.895912 2.436022 2.471974 29 H 2.685657 4.027659 5.249338 4.810673 2.057669 30 H 3.363124 2.668004 2.431228 5.098948 5.487236 31 H 5.014726 6.176309 5.885868 5.977977 2.535524 32 H 4.887557 5.221054 2.408091 5.075336 5.009234 33 H 6.510693 6.923328 4.696844 6.848955 5.437452 34 H 6.566578 7.289863 5.862577 7.119726 4.628980 35 H 5.105074 5.181292 0.956880 4.289142 6.690308 36 H 4.281066 5.871152 4.592026 0.961973 5.289468 37 H 4.026946 5.866199 6.741059 5.079452 0.956343 38 H 2.873918 2.200957 4.682190 5.947236 4.795097 39 H 4.400265 5.088508 5.119950 3.387386 7.106972 40 H 3.147434 1.920311 5.444933 5.662445 6.959166 41 C 4.037242 3.011470 6.281104 6.218820 7.831635 42 Cl 5.460913 3.858859 7.328766 7.900820 9.234713 43 Cl 4.202542 3.895799 7.428872 6.410919 7.677567 44 Cl 4.738427 4.076308 5.989793 5.832458 8.410610 21 22 23 24 25 21 O 0.000000 22 O 6.708502 0.000000 23 H 5.286160 2.082982 0.000000 24 H 6.040697 2.023853 1.769191 0.000000 25 H 4.556850 4.455459 4.664770 4.742174 0.000000 26 H 5.159938 2.722081 3.080904 3.793373 2.511330 27 H 4.287337 4.014498 3.071361 2.460936 4.032294 28 H 4.036359 4.954412 4.661914 4.243464 2.308435 29 H 2.374389 6.460564 5.142642 5.204986 4.688448 30 H 2.058406 5.978360 4.921965 5.962825 3.651145 31 H 3.731750 8.244108 7.324766 7.163908 5.234062 32 H 3.397980 6.982717 6.517599 6.934993 2.898676 33 H 4.458178 9.059366 8.497045 8.724446 4.889623 34 H 4.622228 9.482675 8.773402 8.787134 5.630545 35 H 5.040900 5.228479 5.411853 6.089435 2.266153 36 H 6.312857 2.222005 3.400066 2.649531 3.001472 37 H 4.487905 6.997257 5.981933 5.398659 5.596231 38 H 0.965954 6.793588 5.156480 6.083212 5.234233 39 H 6.726631 0.957281 2.199018 2.782381 4.614766 40 H 4.657932 4.621485 2.858829 4.555745 5.947355 41 C 5.753045 4.694329 3.106342 4.794318 6.733433 42 Cl 6.565862 6.393759 4.876746 6.564794 8.130128 43 Cl 6.409426 4.811624 3.101821 4.364941 7.460246 44 Cl 6.615084 3.814295 3.023242 4.643699 6.398026 26 27 28 29 30 26 H 0.000000 27 H 4.287527 0.000000 28 H 4.023981 2.519943 0.000000 29 H 5.664635 2.869620 3.017974 0.000000 30 H 3.834979 4.867560 4.258761 3.989060 0.000000 31 H 7.058901 4.775474 3.577135 2.537840 5.131140 32 H 4.706085 5.435876 3.512613 4.330992 2.790272 33 H 6.960196 6.817480 4.773247 5.000827 4.650829 34 H 7.752132 6.591853 4.761926 4.466089 5.471738 35 H 2.548375 5.781064 4.427362 6.097217 3.301755 36 H 2.706935 3.438838 3.379816 5.728382 5.714815 37 H 6.797083 3.015359 3.362973 2.122212 5.958289 38 H 5.437833 4.509733 4.732585 2.786010 2.413879 39 H 2.447309 4.610612 5.433679 6.808313 5.767840 40 H 4.308461 4.883246 6.182041 5.555074 4.199809 41 C 4.821953 5.568382 7.037446 6.536900 5.234238 42 Cl 6.244355 7.174582 8.534200 7.708387 6.021374 43 Cl 5.723318 5.310996 7.295529 6.606581 6.354283 44 Cl 4.076735 5.963843 7.151945 7.381032 5.638632 31 32 33 34 35 31 H 0.000000 32 H 4.018179 0.000000 33 H 3.476273 2.310021 0.000000 34 H 2.288527 3.502810 1.717518 0.000000 35 H 6.711306 3.170931 5.385692 6.620497 0.000000 36 H 6.935897 5.794645 7.656399 8.015763 4.514783 37 H 2.849866 5.745194 6.060768 5.102072 7.472339 38 H 4.488814 4.288946 5.377369 5.502464 5.580386 39 H 8.634265 7.006289 9.185910 9.747124 4.954928 40 H 7.856812 6.726990 8.641974 9.069547 5.855285 41 C 8.886804 7.735546 9.704429 10.143850 6.577692 42 Cl 10.006545 8.731872 10.612743 11.121980 7.636046 43 Cl 9.103597 8.660512 10.499613 10.681207 7.770213 44 Cl 9.565381 7.869601 10.038644 10.663909 6.026582 36 37 38 39 40 36 H 0.000000 37 H 5.971207 0.000000 38 H 6.699616 4.879563 0.000000 39 H 2.880981 7.586233 6.754953 0.000000 40 H 5.888361 7.087734 4.104072 4.220752 0.000000 41 C 6.300479 7.934588 5.181026 4.211401 1.098013 42 Cl 8.000543 9.278114 5.850584 5.813306 2.360810 43 Cl 6.489727 7.623130 5.811893 4.610664 2.348482 44 Cl 5.664913 8.678315 6.245871 3.078961 2.376833 41 42 43 44 41 C 0.000000 42 Cl 1.775307 0.000000 43 Cl 1.772579 2.919685 0.000000 44 Cl 1.774850 2.913091 2.918239 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.416133 -0.945338 0.251516 2 6 0 -0.170739 -0.902196 0.075358 3 6 0 -1.147663 2.383348 -0.625820 4 6 0 2.155610 -0.154888 0.683835 5 6 0 1.559084 0.828902 1.695345 6 6 0 0.143365 1.196157 1.214256 7 6 0 0.229717 1.951979 -0.127489 8 6 0 0.863732 0.958927 -1.110666 9 6 0 2.273520 0.586529 -0.646151 10 6 0 3.037666 -0.215430 -1.682078 11 6 0 1.208886 -1.352769 0.601417 12 7 0 4.237331 -0.774834 -1.053631 13 7 0 3.485838 -0.561467 1.113133 14 7 0 5.551550 -1.486872 0.696246 15 8 0 -0.674056 0.062528 1.044897 16 8 0 0.038901 -0.176925 -1.193457 17 8 0 -0.991999 -1.861761 -0.108305 18 8 0 1.579747 0.208649 2.965055 19 8 0 1.055935 3.095163 -0.014204 20 8 0 3.445618 0.631815 -2.717495 21 8 0 1.726255 -2.365544 -0.227881 22 8 0 -1.686531 3.393104 0.213555 23 1 0 -1.816127 1.528808 -0.706456 24 1 0 -1.030281 2.827354 -1.615446 25 1 0 2.168154 1.734580 1.710825 26 1 0 -0.327653 1.824281 1.974796 27 1 0 0.914316 1.401503 -2.107073 28 1 0 2.840494 1.505405 -0.485607 29 1 0 2.430672 -1.034372 -2.063500 30 1 0 1.044948 -1.738052 1.610354 31 1 0 4.937097 -1.135976 -1.678609 32 1 0 3.609510 -0.750927 2.094323 33 1 0 5.694545 -1.652405 1.674606 34 1 0 6.294489 -1.725778 0.066951 35 1 0 1.348438 0.854947 3.631699 36 1 0 0.494988 3.801832 0.319486 37 1 0 3.274042 0.212292 -3.559607 38 1 0 0.937843 -2.827517 -0.541019 39 1 0 -2.202581 2.975964 0.903537 40 1 0 -2.752147 -1.095207 -0.065119 41 6 0 -3.803892 -0.783720 -0.114539 42 17 0 -4.815659 -2.181929 0.301460 43 17 0 -4.122691 -0.249088 -1.774230 44 17 0 -4.080900 0.539855 1.035029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3053095 0.1065274 0.0999642 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3393.9719424438 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3393.9261711614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68939 LenP2D= 141562. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.62D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002029 -0.001401 -0.001911 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999893 -0.012839 -0.000921 0.006961 Ang= -1.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25948443. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2939 2501. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 4.84D-15 for 2939 2501. Error on total polarization charges = 0.01140 SCF Done: E(RwB97XD) = -2614.94044642 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68939 LenP2D= 141562. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134646 -0.000148970 -0.000220281 2 6 0.002594314 0.001119080 -0.002884275 3 6 0.000318602 0.000196617 -0.000087052 4 6 0.000399178 0.000039765 0.000381188 5 6 0.000167562 0.000017340 -0.000416142 6 6 0.000141446 -0.000113494 -0.000281584 7 6 -0.000535273 0.000002793 -0.000115068 8 6 0.000469389 -0.000110293 -0.000121743 9 6 0.000689644 -0.000297312 0.000030088 10 6 0.000108904 -0.000469286 -0.000175279 11 6 0.000815759 -0.000147637 -0.000191932 12 7 -0.000124058 -0.000130801 -0.000114455 13 7 -0.000247846 0.000154865 0.000184142 14 7 -0.000179593 0.000072479 -0.000037228 15 8 0.000110125 -0.000019470 0.001869872 16 8 -0.000453226 -0.000314363 0.000059214 17 8 -0.001858072 0.000361300 -0.000415407 18 8 -0.000032831 0.000195392 -0.000246684 19 8 0.000375630 -0.000298498 -0.000142455 20 8 -0.000109341 -0.000365851 0.000104882 21 8 -0.000385619 0.000954965 0.000109495 22 8 -0.000166295 -0.000398076 -0.000122282 23 1 -0.000151538 0.000013000 0.000777141 24 1 -0.000283239 -0.000242096 0.000108059 25 1 -0.000214599 -0.000189098 0.000060014 26 1 0.000019034 -0.000052873 -0.000014823 27 1 0.000085609 -0.000134221 0.000264023 28 1 -0.000232111 0.000049044 0.000168602 29 1 -0.000020848 0.000013305 0.000290821 30 1 -0.000304505 -0.000000163 0.000207264 31 1 0.000054620 -0.000043098 0.000096751 32 1 -0.000055785 0.000023072 0.000081191 33 1 0.000081129 -0.000062991 0.000023782 34 1 0.000016839 0.000024164 0.000054094 35 1 0.000055645 0.000017460 0.000035485 36 1 -0.000471684 0.000291415 0.000222501 37 1 -0.000026941 0.000049294 -0.000007021 38 1 0.000294387 -0.000065538 -0.000185878 39 1 -0.000221288 0.000113709 -0.000136401 40 1 -0.000870306 0.001083620 0.000868499 41 6 -0.001194433 0.000248530 -0.000263552 42 17 0.000139965 -0.002004443 0.001208722 43 17 0.000743140 0.000636341 0.000375461 44 17 0.000323865 -0.000068980 -0.001401750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884275 RMS 0.000574763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321741 RMS 0.000414989 Search for a local minimum. Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 15 13 16 17 18 20 21 19 DE= 1.95D-04 DEPred=-4.38D-04 R=-4.45D-01 Trust test=-4.45D-01 RLast= 2.41D-01 DXMaxT set to 5.53D-02 ITU= -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77216. Iteration 1 RMS(Cart)= 0.02948236 RMS(Int)= 0.00071257 Iteration 2 RMS(Cart)= 0.00104233 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51017 0.00019 -0.00007 0.00000 -0.00007 2.51010 R2 2.50358 0.00025 0.00023 0.00000 0.00023 2.50381 R3 2.52136 0.00010 0.00018 0.00000 0.00018 2.52154 R4 2.91724 -0.00018 0.00156 0.00000 0.00156 2.91879 R5 2.75410 0.00131 0.00641 0.00000 0.00641 2.76051 R6 2.79006 0.00104 0.00311 0.00000 0.00311 2.79317 R7 2.41187 -0.00047 -0.00289 0.00000 -0.00289 2.40899 R8 2.88552 -0.00065 0.00018 0.00000 0.00018 2.88571 R9 2.68217 -0.00051 0.00141 0.00000 0.00141 2.68358 R10 2.05588 -0.00062 -0.00110 0.00000 -0.00110 2.05479 R11 2.06169 0.00017 -0.00008 0.00000 -0.00008 2.06161 R12 2.89495 -0.00060 -0.00094 0.00000 -0.00094 2.89401 R13 2.88607 0.00043 0.00105 0.00000 0.00105 2.88711 R14 2.88949 0.00058 -0.00057 0.00000 -0.00057 2.88892 R15 2.75091 0.00030 0.00084 0.00000 0.00084 2.75175 R16 2.90955 -0.00043 -0.00031 0.00000 -0.00031 2.90924 R17 2.67068 0.00012 0.00039 0.00000 0.00039 2.67107 R18 2.06271 0.00017 0.00027 0.00000 0.00027 2.06298 R19 2.91472 -0.00009 0.00003 0.00000 0.00003 2.91475 R20 2.66040 0.00000 0.00035 0.00000 0.00035 2.66075 R21 2.06562 -0.00001 0.00032 0.00000 0.00032 2.06594 R22 2.89983 -0.00043 -0.00166 0.00000 -0.00166 2.89817 R23 2.67404 0.00007 -0.00068 0.00000 -0.00068 2.67336 R24 2.89193 -0.00008 -0.00010 0.00000 -0.00010 2.89184 R25 2.65731 0.00102 0.00022 0.00000 0.00022 2.65753 R26 2.06254 0.00005 0.00011 0.00000 0.00011 2.06265 R27 2.86604 0.00024 0.00028 0.00000 0.00028 2.86631 R28 2.06280 0.00011 -0.00001 0.00000 -0.00001 2.06279 R29 2.76900 0.00003 0.00004 0.00000 0.00004 2.76904 R30 2.64314 0.00031 0.00020 0.00000 0.00020 2.64335 R31 2.05676 -0.00027 -0.00011 0.00000 -0.00011 2.05665 R32 2.65983 -0.00003 0.00057 0.00000 0.00057 2.66041 R33 2.06428 0.00008 -0.00004 0.00000 -0.00004 2.06424 R34 1.89980 -0.00005 -0.00003 0.00000 -0.00003 1.89978 R35 1.90284 0.00007 -0.00004 0.00000 -0.00004 1.90280 R36 1.89448 -0.00005 0.00001 0.00000 0.00001 1.89449 R37 1.89449 -0.00004 -0.00007 0.00000 -0.00007 1.89442 R38 3.62886 -0.00098 -0.01370 0.00000 -0.01370 3.61516 R39 1.80824 0.00007 0.00007 0.00000 0.00007 1.80831 R40 1.81787 -0.00032 0.00041 0.00000 0.00041 1.81827 R41 1.80723 -0.00001 0.00004 0.00000 0.00004 1.80726 R42 1.82539 0.00026 0.00102 0.00000 0.00102 1.82641 R43 1.80900 0.00006 -0.00042 0.00000 -0.00042 1.80858 R44 2.07494 -0.00012 0.00011 0.00000 0.00010 2.07505 R45 3.35484 -0.00232 -0.00213 0.00000 -0.00213 3.35272 R46 3.34969 -0.00051 -0.00084 0.00000 -0.00084 3.34885 R47 3.35398 -0.00096 -0.00422 0.00000 -0.00422 3.34976 A1 2.10284 0.00023 0.00066 0.00000 0.00066 2.10350 A2 2.08765 0.00000 0.00053 0.00000 0.00053 2.08819 A3 2.09253 -0.00023 -0.00122 0.00000 -0.00122 2.09130 A4 1.84954 -0.00046 -0.00295 0.00000 -0.00295 1.84659 A5 1.88529 -0.00010 0.00030 0.00000 0.00030 1.88559 A6 1.98740 -0.00134 -0.00602 0.00000 -0.00603 1.98138 A7 1.87085 -0.00029 -0.00371 0.00000 -0.00371 1.86714 A8 1.95107 0.00145 0.00878 0.00000 0.00878 1.95985 A9 1.91455 0.00072 0.00325 0.00000 0.00325 1.91780 A10 1.92885 0.00009 -0.00221 0.00000 -0.00221 1.92663 A11 1.93536 -0.00024 -0.00089 0.00000 -0.00089 1.93447 A12 1.89015 -0.00027 0.00170 0.00000 0.00170 1.89185 A13 1.94912 0.00002 -0.00055 0.00000 -0.00055 1.94857 A14 1.86267 0.00010 -0.00052 0.00000 -0.00052 1.86215 A15 1.89499 0.00031 0.00266 0.00000 0.00266 1.89765 A16 1.86848 -0.00016 0.00154 0.00000 0.00154 1.87002 A17 1.87297 -0.00005 -0.00407 0.00000 -0.00407 1.86889 A18 1.91821 0.00008 0.00054 0.00000 0.00054 1.91875 A19 1.96187 0.00031 0.00243 0.00000 0.00243 1.96430 A20 1.89848 -0.00016 -0.00087 0.00000 -0.00087 1.89761 A21 1.94215 -0.00003 0.00044 0.00000 0.00044 1.94259 A22 1.88064 0.00023 -0.00037 0.00000 -0.00037 1.88027 A23 1.88145 0.00000 0.00007 0.00000 0.00007 1.88152 A24 1.90173 -0.00027 -0.00040 0.00000 -0.00040 1.90133 A25 1.98106 -0.00011 -0.00002 0.00000 -0.00002 1.98104 A26 1.89609 -0.00002 0.00026 0.00000 0.00026 1.89635 A27 1.92117 0.00015 0.00042 0.00000 0.00042 1.92159 A28 1.91476 -0.00020 -0.00250 0.00000 -0.00250 1.91226 A29 1.95995 -0.00018 0.00191 0.00000 0.00191 1.96185 A30 1.89218 0.00001 -0.00102 0.00000 -0.00102 1.89116 A31 1.89911 0.00042 0.00213 0.00000 0.00213 1.90124 A32 1.92602 0.00000 0.00031 0.00000 0.00031 1.92633 A33 1.87153 -0.00006 -0.00079 0.00000 -0.00079 1.87074 A34 1.95178 -0.00008 -0.00149 0.00000 -0.00148 1.95029 A35 1.92454 -0.00005 0.00472 0.00000 0.00472 1.92927 A36 1.90137 0.00001 -0.00188 0.00000 -0.00188 1.89950 A37 1.83731 0.00021 0.00028 0.00000 0.00028 1.83759 A38 1.93792 0.00002 0.00151 0.00000 0.00151 1.93943 A39 1.91014 -0.00011 -0.00305 0.00000 -0.00305 1.90708 A40 1.92156 -0.00035 -0.00464 0.00000 -0.00464 1.91693 A41 1.89452 0.00040 0.00531 0.00000 0.00531 1.89983 A42 1.91947 -0.00008 -0.00172 0.00000 -0.00172 1.91775 A43 1.94086 -0.00007 0.00003 0.00000 0.00003 1.94089 A44 1.91037 -0.00006 -0.00027 0.00000 -0.00027 1.91010 A45 1.87651 0.00016 0.00143 0.00000 0.00143 1.87794 A46 1.88740 -0.00008 -0.00030 0.00000 -0.00030 1.88710 A47 1.95737 0.00026 0.00042 0.00000 0.00042 1.95780 A48 1.89724 -0.00011 -0.00121 0.00000 -0.00121 1.89602 A49 1.96654 -0.00009 -0.00039 0.00000 -0.00039 1.96615 A50 1.89472 0.00021 0.00170 0.00000 0.00170 1.89642 A51 1.85863 -0.00020 -0.00020 0.00000 -0.00020 1.85843 A52 1.89803 -0.00009 0.00025 0.00000 0.00025 1.89828 A53 1.90953 0.00019 0.00110 0.00000 0.00110 1.91063 A54 1.93504 -0.00006 -0.00124 0.00000 -0.00124 1.93380 A55 1.88594 -0.00007 -0.00012 0.00000 -0.00012 1.88582 A56 1.89615 -0.00000 -0.00089 0.00000 -0.00089 1.89526 A57 1.93801 0.00003 0.00091 0.00000 0.00091 1.93892 A58 1.92096 0.00015 0.00254 0.00000 0.00254 1.92350 A59 1.91530 -0.00028 -0.00129 0.00000 -0.00129 1.91402 A60 1.85831 0.00021 0.00105 0.00000 0.00105 1.85936 A61 1.94752 0.00033 0.00308 0.00000 0.00308 1.95059 A62 1.89594 -0.00013 -0.00281 0.00000 -0.00281 1.89314 A63 1.92364 -0.00029 -0.00270 0.00000 -0.00270 1.92094 A64 2.19028 -0.00001 -0.00069 0.00000 -0.00069 2.18959 A65 2.06123 0.00001 0.00010 0.00000 0.00010 2.06133 A66 2.02683 0.00000 0.00020 0.00000 0.00020 2.02703 A67 2.13034 -0.00013 -0.00018 0.00000 -0.00018 2.13016 A68 2.08629 0.00007 -0.00127 0.00000 -0.00127 2.08502 A69 2.03997 0.00008 0.00122 0.00000 0.00122 2.04119 A70 2.11027 -0.00010 -0.00091 0.00000 -0.00091 2.10936 A71 2.11546 0.00008 0.00056 0.00000 0.00056 2.11602 A72 2.05730 0.00002 0.00041 0.00000 0.00041 2.05771 A73 1.99603 0.00014 -0.00010 0.00000 -0.00010 1.99593 A74 2.01472 -0.00003 0.00117 0.00000 0.00117 2.01589 A75 1.86131 -0.00094 -0.00778 0.00000 -0.00778 1.85353 A76 1.90282 -0.00002 -0.00030 0.00000 -0.00030 1.90252 A77 1.85539 0.00021 -0.00253 0.00000 -0.00253 1.85286 A78 1.91113 -0.00010 -0.00053 0.00000 -0.00053 1.91061 A79 1.80813 -0.00027 -0.00274 0.00000 -0.00274 1.80540 A80 1.89749 -0.00048 0.00162 0.00000 0.00162 1.89911 A81 1.88801 -0.00005 -0.00343 0.00000 -0.00346 1.88455 A82 1.87546 0.00170 0.00815 0.00000 0.00818 1.88364 A83 1.90911 0.00220 0.00578 0.00000 0.00579 1.91490 A84 1.93312 -0.00079 -0.00673 0.00000 -0.00675 1.92637 A85 1.92476 -0.00112 0.00189 0.00000 0.00184 1.92660 A86 1.93206 -0.00178 -0.00535 0.00000 -0.00528 1.92678 A87 3.25311 0.00041 -0.00166 0.00000 -0.00163 3.25148 A88 3.05645 -0.00180 -0.06477 0.00000 -0.06476 2.99169 D1 -0.03784 -0.00005 -0.00538 0.00000 -0.00538 -0.04322 D2 -3.06943 -0.00012 -0.00105 0.00000 -0.00105 -3.07048 D3 3.12350 0.00008 -0.00403 0.00000 -0.00403 3.11947 D4 0.09191 0.00001 0.00030 0.00000 0.00030 0.09221 D5 0.18503 0.00013 0.00515 0.00000 0.00515 0.19017 D6 3.07319 0.00025 0.00428 0.00000 0.00428 3.07747 D7 -2.97637 0.00000 0.00381 0.00000 0.00381 -2.97255 D8 -0.08820 0.00012 0.00294 0.00000 0.00294 -0.08526 D9 -3.10594 -0.00012 0.00305 0.00000 0.00305 -3.10289 D10 0.05516 -0.00003 -0.00056 0.00000 -0.00056 0.05459 D11 0.05528 0.00000 0.00437 0.00000 0.00437 0.05965 D12 -3.06681 0.00009 0.00076 0.00000 0.00076 -3.06605 D13 -1.06821 0.00028 -0.00181 0.00000 -0.00181 -1.07002 D14 3.06524 -0.00005 -0.00651 0.00000 -0.00651 3.05873 D15 0.98355 0.00032 -0.00321 0.00000 -0.00321 0.98034 D16 0.93205 -0.00033 -0.00736 0.00000 -0.00736 0.92469 D17 -1.21768 -0.00067 -0.01206 0.00000 -0.01206 -1.22974 D18 2.98381 -0.00029 -0.00876 0.00000 -0.00876 2.97505 D19 3.06321 -0.00038 -0.00697 0.00000 -0.00697 3.05624 D20 0.91348 -0.00071 -0.01167 0.00000 -0.01167 0.90181 D21 -1.16821 -0.00033 -0.00837 0.00000 -0.00837 -1.17658 D22 1.04656 -0.00008 -0.00540 0.00000 -0.00541 1.04115 D23 -0.96358 0.00039 -0.00266 0.00000 -0.00266 -0.96623 D24 -3.06214 -0.00116 -0.00947 0.00000 -0.00947 -3.07161 D25 -1.03101 0.00008 0.00379 0.00000 0.00379 -1.02722 D26 0.95513 -0.00065 -0.00129 0.00000 -0.00129 0.95384 D27 3.07680 0.00135 0.00899 0.00000 0.00899 3.08579 D28 2.75682 0.00006 -0.02337 0.00000 -0.02337 2.73346 D29 0.66137 0.00055 -0.02165 0.00000 -0.02166 0.63971 D30 -1.41142 -0.00046 -0.02474 0.00000 -0.02473 -1.43616 D31 1.19710 -0.00001 0.03869 0.00000 0.03869 1.23579 D32 -3.04813 0.00017 0.04112 0.00000 0.04112 -3.00701 D33 -0.95157 0.00001 0.03908 0.00000 0.03908 -0.91249 D34 -0.97401 0.00007 0.04161 0.00000 0.04161 -0.93241 D35 1.06394 0.00026 0.04404 0.00000 0.04404 1.10798 D36 -3.12269 0.00009 0.04199 0.00000 0.04199 -3.08069 D37 -3.05152 0.00001 0.03782 0.00000 0.03782 -3.01370 D38 -1.01356 0.00019 0.04025 0.00000 0.04025 -0.97331 D39 1.08300 0.00003 0.03820 0.00000 0.03820 1.12120 D40 -1.58825 0.00005 0.00864 0.00000 0.00864 -1.57961 D41 0.57497 -0.00018 0.00549 0.00000 0.00549 0.58046 D42 2.64340 0.00026 0.00809 0.00000 0.00809 2.65149 D43 1.10818 0.00004 -0.00258 0.00000 -0.00258 1.10560 D44 -3.03064 0.00004 -0.00277 0.00000 -0.00277 -3.03341 D45 -0.94604 0.00008 -0.00246 0.00000 -0.00246 -0.94850 D46 -1.00161 -0.00021 -0.00407 0.00000 -0.00407 -1.00568 D47 1.14276 -0.00021 -0.00427 0.00000 -0.00427 1.13849 D48 -3.05583 -0.00017 -0.00395 0.00000 -0.00395 -3.05979 D49 -3.11589 -0.00019 -0.00244 0.00000 -0.00244 -3.11832 D50 -0.97152 -0.00019 -0.00264 0.00000 -0.00264 -0.97416 D51 1.11308 -0.00016 -0.00232 0.00000 -0.00232 1.11076 D52 -1.10765 -0.00014 0.00029 0.00000 0.00029 -1.10735 D53 2.99660 -0.00014 0.00072 0.00000 0.00072 2.99732 D54 0.94625 0.00001 0.00148 0.00000 0.00148 0.94773 D55 0.94475 -0.00012 -0.00234 0.00000 -0.00234 0.94242 D56 -1.23418 -0.00012 -0.00191 0.00000 -0.00191 -1.23609 D57 2.99865 0.00003 -0.00115 0.00000 -0.00115 2.99750 D58 3.10358 -0.00006 -0.00074 0.00000 -0.00074 3.10285 D59 0.92465 -0.00006 -0.00031 0.00000 -0.00031 0.92434 D60 -1.12570 0.00009 0.00045 0.00000 0.00045 -1.12525 D61 1.09279 0.00016 0.00655 0.00000 0.00655 1.09934 D62 -3.05964 0.00014 0.00879 0.00000 0.00879 -3.05085 D63 -0.93549 -0.00010 0.00549 0.00000 0.00549 -0.93000 D64 -0.95695 0.00021 0.00585 0.00000 0.00585 -0.95110 D65 1.17381 0.00019 0.00809 0.00000 0.00809 1.18190 D66 -2.98523 -0.00005 0.00479 0.00000 0.00479 -2.98044 D67 -3.09126 0.00022 0.00490 0.00000 0.00490 -3.08636 D68 -0.96051 0.00019 0.00714 0.00000 0.00714 -0.95337 D69 1.16364 -0.00005 0.00384 0.00000 0.00384 1.16749 D70 -2.66538 0.00030 -0.00376 0.00000 -0.00376 -2.66913 D71 0.72329 0.00018 -0.00257 0.00000 -0.00257 0.72072 D72 -0.62494 0.00005 -0.00210 0.00000 -0.00210 -0.62703 D73 2.76373 -0.00006 -0.00091 0.00000 -0.00091 2.76282 D74 1.54561 0.00032 0.00067 0.00000 0.00067 1.54628 D75 -1.34891 0.00020 0.00186 0.00000 0.00186 -1.34705 D76 -1.12781 0.00005 0.00050 0.00000 0.00049 -1.12732 D77 0.98641 0.00033 0.00272 0.00000 0.00272 0.98913 D78 3.05099 0.00015 0.00223 0.00000 0.00222 3.05321 D79 3.07334 -0.00005 0.00067 0.00000 0.00066 3.07400 D80 -1.09563 0.00024 0.00289 0.00000 0.00289 -1.09273 D81 0.96895 0.00006 0.00240 0.00000 0.00240 0.97135 D82 0.93005 -0.00015 -0.00005 0.00000 -0.00005 0.93000 D83 3.04427 0.00013 0.00218 0.00000 0.00218 3.04645 D84 -1.17434 -0.00004 0.00168 0.00000 0.00168 -1.17265 D85 2.97889 -0.00014 0.00085 0.00000 0.00085 2.97974 D86 -1.22272 0.00008 0.00042 0.00000 0.00042 -1.22230 D87 0.90668 0.00009 0.00105 0.00000 0.00105 0.90774 D88 -3.10675 0.00014 0.01162 0.00000 0.01162 -3.09512 D89 1.08645 0.00011 0.00656 0.00000 0.00656 1.09301 D90 -0.97893 0.00011 0.00924 0.00000 0.00924 -0.96969 D91 1.02595 0.00021 0.00948 0.00000 0.00948 1.03543 D92 -1.06404 0.00018 0.00442 0.00000 0.00442 -1.05963 D93 -3.12942 0.00018 0.00710 0.00000 0.00710 -3.12232 D94 -1.02299 0.00004 0.00899 0.00000 0.00899 -1.01400 D95 -3.11299 0.00000 0.00393 0.00000 0.00393 -3.10906 D96 1.10482 0.00000 0.00661 0.00000 0.00661 1.11143 D97 -1.04353 -0.00011 0.00291 0.00000 0.00291 -1.04062 D98 1.07965 -0.00019 0.00247 0.00000 0.00247 1.08212 D99 -3.12027 0.00001 0.00356 0.00000 0.00356 -3.11671 D100 3.08925 -0.00032 -0.00836 0.00000 -0.00836 3.08089 D101 -1.06573 -0.00036 -0.00783 0.00000 -0.00783 -1.07356 D102 0.98280 0.00003 -0.00398 0.00000 -0.00398 0.97882 D103 -1.08598 -0.00031 -0.00742 0.00000 -0.00742 -1.09340 D104 1.04223 -0.00035 -0.00689 0.00000 -0.00689 1.03534 D105 3.09076 0.00004 -0.00304 0.00000 -0.00304 3.08771 D106 0.99798 -0.00023 -0.00704 0.00000 -0.00704 0.99094 D107 3.12619 -0.00026 -0.00651 0.00000 -0.00651 3.11968 D108 -1.10847 0.00012 -0.00267 0.00000 -0.00266 -1.11113 D109 0.67019 0.00030 0.00027 0.00000 0.00027 0.67046 D110 -1.48675 0.00038 0.00243 0.00000 0.00243 -1.48432 D111 2.77562 0.00017 0.00304 0.00000 0.00304 2.77866 D112 1.12764 0.00021 0.00272 0.00000 0.00272 1.13036 D113 -2.98208 0.00042 0.00277 0.00000 0.00277 -2.97930 D114 -0.92788 0.00026 0.00340 0.00000 0.00340 -0.92448 D115 -0.97285 -0.00003 -0.00088 0.00000 -0.00088 -0.97373 D116 1.20062 0.00019 -0.00082 0.00000 -0.00082 1.19980 D117 -3.02836 0.00003 -0.00020 0.00000 -0.00020 -3.02856 D118 -3.04364 -0.00015 -0.00249 0.00000 -0.00249 -3.04613 D119 -0.87017 0.00006 -0.00244 0.00000 -0.00244 -0.87261 D120 1.18403 -0.00010 -0.00182 0.00000 -0.00182 1.18222 D121 -1.04731 0.00038 0.00345 0.00000 0.00345 -1.04386 D122 1.06908 0.00017 0.00120 0.00000 0.00120 1.07027 D123 -3.12309 0.00017 0.00178 0.00000 0.00178 -3.12130 D124 -0.79081 0.00010 -0.00033 0.00000 -0.00033 -0.79114 D125 -2.84709 0.00013 -0.00096 0.00000 -0.00096 -2.84805 D126 1.29285 0.00000 -0.00202 0.00000 -0.00202 1.29082 D127 -2.92537 0.00008 0.00004 0.00000 0.00004 -2.92533 D128 1.30154 0.00011 -0.00059 0.00000 -0.00059 1.30095 D129 -0.84171 -0.00002 -0.00165 0.00000 -0.00165 -0.84336 D130 1.28245 -0.00000 -0.00169 0.00000 -0.00169 1.28076 D131 -0.77383 0.00003 -0.00232 0.00000 -0.00232 -0.77615 D132 -2.91708 -0.00010 -0.00338 0.00000 -0.00338 -2.92046 D133 0.35815 -0.00013 0.00275 0.00000 0.00275 0.36090 D134 -2.89151 -0.00006 -0.00151 0.00000 -0.00151 -2.89302 D135 2.42932 0.00000 0.00414 0.00000 0.00414 2.43346 D136 -0.82035 0.00007 -0.00012 0.00000 -0.00012 -0.82046 D137 -1.74963 -0.00000 0.00464 0.00000 0.00464 -1.74498 D138 1.28389 0.00007 0.00039 0.00000 0.00039 1.28428 D139 -2.36166 -0.00005 0.00119 0.00000 0.00119 -2.36047 D140 1.85769 -0.00001 0.00035 0.00000 0.00035 1.85804 D141 -0.22018 0.00002 0.00098 0.00000 0.00098 -0.21920 D142 -0.55046 0.00021 0.02018 0.00000 0.02019 -0.53027 D143 -2.68447 -0.00001 0.01578 0.00000 0.01578 -2.66869 D144 1.49067 0.00013 0.01912 0.00000 0.01912 1.50979 D145 -2.74421 -0.00072 -0.06871 0.00000 -0.06874 -2.81295 D146 1.49509 -0.00006 -0.04865 0.00000 -0.04872 1.44638 D147 -0.63927 -0.00037 -0.04794 0.00000 -0.04786 -0.68713 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.203654 0.001800 NO RMS Displacement 0.029680 0.001200 NO Predicted change in Energy=-2.854806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094941 -0.134127 0.677183 2 6 0 0.732426 1.257645 -1.442652 3 6 0 3.337805 -0.808561 -0.305986 4 6 0 -0.758498 0.507148 0.446247 5 6 0 0.326880 0.916047 1.446282 6 6 0 1.685520 0.821087 0.728541 7 6 0 1.969349 -0.647556 0.352258 8 6 0 0.853188 -1.037642 -0.624517 9 6 0 -0.503960 -0.953472 0.077526 10 6 0 -1.629303 -1.538339 -0.754449 11 6 0 -0.638088 1.444583 -0.755333 12 7 0 -2.909001 -1.154521 -0.152621 13 7 0 -2.071068 0.610354 1.068271 14 7 0 -4.319569 0.126833 1.138327 15 8 0 1.732666 1.608761 -0.437580 16 8 0 0.903816 -0.180408 -1.738195 17 8 0 0.862211 1.938580 -2.512487 18 8 0 0.022252 2.217253 1.906675 19 8 0 1.908301 -1.486211 1.489910 20 8 0 -1.544146 -2.934449 -0.738243 21 8 0 -1.669568 1.231006 -1.689362 22 8 0 4.371550 -0.619025 0.649057 23 1 0 3.442873 -0.131644 -1.150419 24 1 0 3.428068 -1.834414 -0.666071 25 1 0 0.322950 0.212321 2.280861 26 1 0 2.458658 1.197152 1.403835 27 1 0 1.013675 -2.055646 -0.984095 28 1 0 -0.459307 -1.542280 0.995601 29 1 0 -1.596169 -1.155734 -1.772771 30 1 0 -0.666851 2.475187 -0.394435 31 1 0 -3.718271 -1.656362 -0.474963 32 1 0 -2.237214 1.413195 1.652842 33 1 0 -4.486321 0.911912 1.739069 34 1 0 -5.098175 -0.460971 0.907610 35 1 0 0.602819 2.433678 2.635916 36 1 0 2.778186 -1.446111 1.899176 37 1 0 -1.670751 -3.271831 -1.624117 38 1 0 -1.275928 1.510564 -2.526625 39 1 0 4.614595 0.306581 0.661162 40 1 0 2.743439 2.165154 -2.776016 41 6 0 3.778230 2.280114 -3.124938 42 17 0 3.828538 3.654087 -4.246270 43 17 0 4.241955 0.786441 -3.958219 44 17 0 4.846834 2.572902 -1.741270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591238 0.000000 3 C 6.542300 3.514144 0.000000 4 C 2.433830 2.520722 4.367681 0.000000 5 C 3.661043 2.937191 3.887207 1.531442 0.000000 6 C 4.875231 2.411026 2.540874 2.480216 1.539504 7 C 5.100609 2.895077 1.527050 2.963667 2.517825 8 C 4.254231 2.439728 2.515405 2.475973 2.895187 9 C 2.782822 2.954426 3.863578 1.527795 2.461482 10 C 2.483843 3.724099 5.040422 2.526656 3.833260 11 C 3.252776 1.544558 4.591981 1.528750 2.461224 12 N 1.328289 4.554418 6.258258 2.782886 4.161091 13 N 1.324959 3.818809 5.758281 1.456161 2.446732 14 N 1.334342 5.784708 7.848336 3.647580 4.723049 15 O 5.252251 1.460798 2.904691 2.863668 2.450514 16 O 4.671857 1.478079 2.893112 2.829807 3.417011 17 O 5.489004 1.274780 4.306274 3.664670 4.123591 18 O 4.093596 3.555725 5.004428 2.380521 1.413469 19 O 5.246054 4.184656 2.393310 3.489202 2.876393 20 O 3.500029 4.822098 5.342255 3.723553 4.806164 21 O 3.081527 2.414778 5.580980 2.432045 3.730585 22 O 7.482272 4.597864 1.420092 5.256119 4.399019 23 H 6.788457 3.059746 1.087347 4.539704 4.189263 24 H 6.873496 4.174972 1.090955 4.924174 4.652358 25 H 3.791277 3.889078 4.101625 2.149945 1.091682 26 H 5.756977 3.329568 2.778357 3.426831 2.150650 27 H 4.830404 3.356676 2.723349 3.428467 3.899920 28 H 3.005137 3.899345 4.080506 2.142769 2.620034 29 H 3.048323 3.369827 5.159078 2.896706 4.284005 30 H 3.721895 2.130527 5.179584 2.142037 2.608957 31 H 2.008278 5.407085 7.108834 3.780167 5.164467 32 H 2.020349 4.292440 6.313006 2.112675 2.620001 33 H 2.039053 6.121944 8.267963 3.966344 4.822100 34 H 2.042761 6.517153 8.529911 4.470225 5.622951 35 H 4.909550 4.246712 5.162078 3.218594 1.947966 36 H 6.140699 4.760593 2.362707 4.293525 3.434211 37 H 4.143608 5.130726 5.735050 4.404463 5.563830 38 H 4.034625 2.296183 5.621042 3.180023 4.325094 39 H 7.722139 4.516834 1.951695 5.381129 4.401405 40 H 7.162259 2.577907 3.911175 5.039397 5.022730 41 C 8.217369 3.626630 4.204804 6.039757 5.888000 42 Cl 9.301909 4.815508 5.973431 7.277626 7.222438 43 Cl 8.727224 4.343605 4.086603 6.669472 6.674821 44 Cl 8.732050 4.329829 3.971335 6.361785 5.773702 6 7 8 9 10 6 C 0.000000 7 C 1.542420 0.000000 8 C 2.445080 1.533647 0.000000 9 C 2.892526 2.507253 1.530293 0.000000 10 C 4.330613 3.868926 2.535812 1.516789 0.000000 11 C 2.826620 3.521722 2.898698 2.542108 3.143299 12 N 5.078298 4.930539 3.793470 2.424379 1.465312 13 N 3.777801 4.291850 3.759347 2.425480 2.852077 14 N 6.058961 6.384988 5.587579 4.105025 3.686859 15 O 1.408009 2.402255 2.794973 3.439894 4.616002 16 O 2.774678 2.392401 1.406304 2.424109 3.037832 17 O 3.525747 4.015050 3.524544 4.115648 4.624642 18 O 2.470575 3.796646 4.206153 3.698133 4.890162 19 O 2.439864 1.414680 2.405260 2.845636 4.189810 20 O 5.165874 4.331711 3.059088 2.381540 1.398799 21 O 4.155827 4.575907 3.555974 3.041789 2.923176 22 O 3.048769 2.420635 3.765117 4.920275 6.230988 23 H 2.743442 2.166905 2.793542 4.214350 5.278499 24 H 3.468875 2.138571 2.695659 4.097540 5.066801 25 H 2.153345 2.677597 3.206989 2.626317 4.011136 26 H 1.093247 2.179033 3.418486 3.893763 5.371455 27 H 3.414687 2.163763 1.091505 2.155235 2.702902 28 H 3.202673 2.666982 2.145247 1.091582 2.105132 29 H 4.575354 4.181735 2.707726 2.158107 1.088331 30 H 3.087195 4.154350 3.834504 3.464821 4.142984 31 H 6.065240 5.835324 4.615562 3.336329 2.110883 32 H 4.073423 4.861418 4.554509 3.329701 3.856963 33 H 6.254682 6.784604 6.156107 4.701019 4.514855 34 H 6.906103 7.091764 6.172413 4.694508 3.994525 35 H 2.722273 4.071424 4.768979 4.386696 5.679248 36 H 2.775697 1.919599 3.200233 3.785972 5.145502 37 H 5.792369 4.903387 3.515831 3.103510 1.939855 38 H 4.454398 4.845335 3.826814 3.667289 3.544191 39 H 2.974683 2.828980 4.196200 5.303582 6.662879 40 H 3.899695 4.277458 4.296498 5.330491 6.076468 41 C 4.621416 4.892259 5.080894 6.248920 7.031445 42 Cl 6.112868 6.565606 6.631902 7.661289 8.303140 43 Cl 5.338752 5.079499 5.091620 6.468249 7.080990 44 Cl 4.377525 4.799389 5.498398 6.661406 7.734111 11 12 13 14 15 11 C 0.000000 12 N 3.503663 0.000000 13 N 2.464732 2.303799 0.000000 14 N 4.344620 2.301764 2.300969 0.000000 15 O 2.397581 5.409436 4.211032 6.427218 0.000000 16 O 2.446238 4.242702 4.165512 5.970974 2.362143 17 O 2.362736 5.418329 4.815614 6.592551 2.274140 18 O 2.849448 4.919533 2.768941 4.879716 2.965014 19 O 4.484948 5.100424 4.517603 6.442972 3.650330 20 O 4.471817 2.318174 4.013324 4.538276 5.609692 21 O 1.407826 3.096532 2.854987 4.029582 3.644839 22 O 5.597076 7.344105 6.572248 8.736775 3.620431 23 H 4.392587 6.510621 5.989715 8.096955 2.542039 24 H 5.224309 6.394086 6.263012 8.193181 3.844743 25 H 3.414753 4.270316 2.712955 4.781806 3.365600 26 H 3.783261 6.063389 4.579886 6.867346 2.021706 27 H 3.877144 4.109837 4.564580 6.140959 3.774056 28 H 3.466855 2.733088 2.690146 4.208079 4.097293 29 H 2.952074 2.085286 3.378773 4.187646 4.528389 30 H 1.092347 4.273230 2.754802 4.605049 2.551517 31 H 4.379725 1.005319 3.198882 2.478719 6.354143 32 H 2.890934 3.210010 1.006918 2.501131 4.490886 33 H 4.616783 3.215055 2.524748 1.002520 6.625647 34 H 5.127270 2.529344 3.215109 1.002483 7.263175 35 H 3.744159 5.743169 3.596066 5.638635 3.376894 36 H 5.203216 6.053016 5.332421 7.309663 3.985697 37 H 4.905684 2.860343 4.741367 5.118423 6.067231 38 H 1.883791 3.924984 3.790238 4.960881 3.664068 39 H 5.558074 7.707242 6.704932 8.948703 3.347899 40 H 4.004635 7.060632 6.354166 8.328440 2.607589 41 C 5.081043 8.083963 7.388192 9.401404 3.443391 42 Cl 6.084348 9.234452 8.503764 10.383981 4.804390 43 Cl 5.874219 8.329831 8.071609 9.985468 4.400869 44 Cl 5.685907 8.750455 7.720264 9.914549 3.511014 16 17 18 19 20 16 O 0.000000 17 O 2.256407 0.000000 18 O 4.450956 4.506904 0.000000 19 O 3.624192 5.370538 4.176902 0.000000 20 O 3.818005 5.717072 5.999102 4.356770 0.000000 21 O 2.935436 2.754651 4.094681 5.503833 4.274503 22 O 4.232793 5.371421 5.342515 2.743472 6.502403 23 H 2.606658 3.577831 5.154007 3.340823 5.735500 24 H 3.202660 4.922231 5.885117 2.660675 5.092955 25 H 4.079762 5.123180 2.061598 2.454374 4.743754 26 H 3.766637 4.293709 2.688778 2.740572 6.138490 27 H 2.024167 4.279342 5.253297 2.691712 2.715729 28 H 3.344614 5.115612 3.898210 2.419309 2.474111 29 H 2.683725 4.020646 5.247346 4.799543 2.058345 30 H 3.365245 2.666857 2.415885 5.086731 5.491085 31 H 5.013770 6.168949 5.888005 5.962214 2.535675 32 H 4.889251 5.218471 2.411665 5.061462 5.009955 33 H 6.506774 6.909166 4.696726 6.834052 5.439482 34 H 6.565280 7.278813 5.864281 7.104991 4.632284 35 H 5.104595 5.178654 0.956917 4.287556 6.694116 36 H 4.283192 5.881315 4.584263 0.962189 5.277659 37 H 4.024712 5.861185 6.742610 5.069045 0.956362 38 H 2.869198 2.180605 4.673204 5.937384 4.798790 39 H 4.445667 5.178403 5.127532 3.350366 7.098782 40 H 3.156413 1.913061 5.416195 5.676974 6.967198 41 C 4.029824 2.999151 6.279207 6.243289 7.824044 42 Cl 5.435788 3.840320 7.376383 7.938119 9.196781 43 Cl 4.123891 3.852303 7.365467 6.347676 7.595540 44 Cl 4.809170 4.107841 6.058925 5.962541 8.495975 21 22 23 24 25 21 O 0.000000 22 O 6.736907 0.000000 23 H 5.318301 2.082810 0.000000 24 H 6.035711 2.024077 1.770377 0.000000 25 H 4.557468 4.443544 4.650368 4.745028 0.000000 26 H 5.158610 2.743601 3.042793 3.796664 2.510043 27 H 4.301078 4.000798 3.103296 2.445276 4.034937 28 H 4.045352 4.930484 4.671435 4.237709 2.311373 29 H 2.389325 6.462737 5.179578 5.189253 4.688979 30 H 2.056760 6.004041 4.925131 5.951034 3.641082 31 H 3.742839 8.233146 7.352754 7.151111 5.236221 32 H 3.394958 6.986649 6.519831 6.929628 2.896713 33 H 4.448602 9.055041 8.503545 8.715765 4.889995 34 H 4.621947 9.474572 8.791669 8.778362 5.632738 35 H 5.031718 5.241177 5.383597 6.091121 2.266896 36 H 6.310870 2.187619 3.386689 2.674625 2.987351 37 H 4.503310 6.979549 6.019495 5.383491 5.600269 38 H 0.966496 6.820126 5.182459 6.064496 5.230083 39 H 6.772757 0.957060 2.201545 2.784467 4.588086 40 H 4.639836 4.704627 2.899492 4.573524 5.936694 41 C 5.730620 4.795839 3.134927 4.806035 6.740727 42 Cl 6.529798 6.520627 4.905588 6.565199 8.169354 43 Cl 6.347555 4.818623 3.060254 4.285969 7.390152 44 Cl 6.653335 4.015963 3.103994 4.753250 6.497339 26 27 28 29 30 26 H 0.000000 27 H 4.286126 0.000000 28 H 4.023141 2.520400 0.000000 29 H 5.662907 2.871086 3.017575 0.000000 30 H 3.825697 4.868297 4.256209 3.993373 0.000000 31 H 7.058815 4.775977 3.577208 2.537371 5.136862 32 H 4.707430 5.436412 3.511090 4.329568 2.790199 33 H 6.958913 6.817036 4.774164 4.996114 4.645860 34 H 7.752505 6.593652 4.764039 4.464435 5.472931 35 H 2.547775 5.781635 4.430235 6.095567 3.285849 36 H 2.708192 3.434863 3.362597 5.718610 5.701361 37 H 6.796493 3.015772 3.364798 2.122623 5.962227 38 H 5.430827 4.509937 4.732103 2.789264 2.418204 39 H 2.448008 4.610164 5.410603 6.829055 5.806102 40 H 4.299916 4.900838 6.182859 5.555807 4.171107 41 C 4.839820 5.569990 7.038910 6.520550 5.220388 42 Cl 6.311639 7.153061 8.536103 7.660288 6.036138 43 Cl 5.665727 5.229212 7.215618 6.529312 6.296730 44 Cl 4.181837 6.057217 7.251229 7.444192 5.676639 31 32 33 34 35 31 H 0.000000 32 H 4.017868 0.000000 33 H 3.476761 2.305906 0.000000 34 H 2.290110 3.500424 1.717701 0.000000 35 H 6.714001 3.173894 5.386970 6.623244 0.000000 36 H 6.919877 5.778456 7.639304 7.999423 4.508633 37 H 2.850024 5.745330 6.061531 5.104685 7.474612 38 H 4.494861 4.289697 5.372258 5.503679 5.570786 39 H 8.636006 7.011085 9.184497 9.746168 4.951620 40 H 7.851912 6.707245 8.615454 9.052985 5.826093 41 C 8.872189 7.730737 9.686761 10.127465 6.579837 42 Cl 9.968849 8.752969 10.605691 11.098756 7.697996 43 Cl 9.025828 8.593979 10.423898 10.605204 7.709690 44 Cl 9.635934 7.940318 10.098486 10.729592 6.098426 36 37 38 39 40 36 H 0.000000 37 H 5.961534 0.000000 38 H 6.690702 4.882797 0.000000 39 H 2.824360 7.585059 6.805133 0.000000 40 H 5.907610 7.097376 4.079951 4.332402 0.000000 41 C 6.334553 7.922623 5.147301 4.350735 1.098068 42 Cl 8.054922 9.224219 5.797193 5.992210 2.357119 43 Cl 6.437079 7.541731 5.746378 4.659164 2.354571 44 Cl 5.803845 8.755201 6.263670 3.310865 2.379333 41 42 43 44 41 C 0.000000 42 Cl 1.774181 0.000000 43 Cl 1.772134 2.911578 0.000000 44 Cl 1.772618 2.912200 2.910702 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405435 -0.963833 0.253878 2 6 0 -0.182464 -0.893216 0.093691 3 6 0 -1.127684 2.412356 -0.633606 4 6 0 2.152442 -0.151482 0.687053 5 6 0 1.565309 0.845200 1.690654 6 6 0 0.151640 1.218295 1.208563 7 6 0 0.245044 1.960546 -0.140288 8 6 0 0.861709 0.950474 -1.115762 9 6 0 2.270750 0.574546 -0.651993 10 6 0 3.025926 -0.243617 -1.682024 11 6 0 1.196240 -1.342685 0.625491 12 7 0 4.224518 -0.803920 -1.052280 13 7 0 3.482255 -0.562175 1.115229 14 7 0 5.536913 -1.511629 0.701256 15 8 0 -0.677368 0.090873 1.053154 16 8 0 0.029818 -0.181327 -1.184146 17 8 0 -1.000474 -1.855906 -0.077054 18 8 0 1.583529 0.235863 2.965908 19 8 0 1.090025 3.090942 -0.042661 20 8 0 3.435267 0.588352 -2.729357 21 8 0 1.702323 -2.376883 -0.184625 22 8 0 -1.618071 3.474079 0.171953 23 1 0 -1.822716 1.576633 -0.662263 24 1 0 -1.016782 2.810475 -1.643252 25 1 0 2.181347 1.746438 1.696671 26 1 0 -0.311917 1.858443 1.963887 27 1 0 0.912106 1.383925 -2.116245 28 1 0 2.845194 1.490632 -0.502492 29 1 0 2.411938 -1.063373 -2.050104 30 1 0 1.033233 -1.708457 1.641789 31 1 0 4.918956 -1.177549 -1.675837 32 1 0 3.610351 -0.741129 2.097803 33 1 0 5.678780 -1.671129 1.680786 34 1 0 6.276212 -1.764054 0.073012 35 1 0 1.357476 0.889745 3.626989 36 1 0 0.540745 3.808079 0.288719 37 1 0 3.256509 0.159766 -3.565412 38 1 0 0.906334 -2.826034 -0.498919 39 1 0 -2.126901 3.104467 0.893371 40 1 0 -2.751272 -1.088837 0.001142 41 6 0 -3.802600 -0.786954 -0.095448 42 17 0 -4.812545 -2.210216 0.224016 43 17 0 -4.054639 -0.210958 -1.752302 44 17 0 -4.164362 0.500604 1.067951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3024432 0.1067462 0.0998178 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3391.2736889059 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3391.2280595928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68926 LenP2D= 141498. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.60D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000367 -0.000319 -0.000432 Ang= -0.07 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001661 0.001083 0.001479 Ang= 0.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26160627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2943 2900. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2947 2548. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94065966 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68926 LenP2D= 141498. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070366 -0.000059025 0.000039464 2 6 0.000848119 -0.000226259 -0.000071845 3 6 0.000158396 -0.000041441 0.000170805 4 6 0.000077301 -0.000034813 0.000163926 5 6 0.000056872 0.000048343 -0.000104523 6 6 0.000077117 -0.000105602 0.000044186 7 6 -0.000073557 0.000169009 -0.000177330 8 6 0.000069001 -0.000088729 0.000044055 9 6 0.000205444 -0.000091007 -0.000037305 10 6 0.000025843 -0.000101427 -0.000064715 11 6 0.000144206 -0.000080328 -0.000280597 12 7 -0.000052190 0.000027993 -0.000100234 13 7 -0.000092836 0.000072688 -0.000045086 14 7 -0.000071934 0.000019888 -0.000068963 15 8 -0.000085906 0.000184891 0.000256850 16 8 0.000063079 0.000164925 -0.000014451 17 8 -0.000198603 0.000597206 -0.000412918 18 8 -0.000000708 0.000048405 -0.000066143 19 8 0.000400891 -0.000168260 -0.000072390 20 8 -0.000032017 -0.000073670 0.000028326 21 8 -0.000019972 0.000233095 0.000024775 22 8 -0.000246758 -0.000125843 -0.000149191 23 1 -0.000053774 0.000122607 0.000160526 24 1 -0.000114430 -0.000105743 0.000054743 25 1 -0.000076181 -0.000024702 -0.000001522 26 1 0.000012837 -0.000037278 -0.000026582 27 1 0.000030844 -0.000018898 0.000058952 28 1 -0.000092503 0.000019882 0.000026033 29 1 -0.000007057 -0.000093708 0.000070071 30 1 -0.000057718 0.000012573 0.000046194 31 1 0.000025699 -0.000024039 0.000041294 32 1 0.000032623 0.000067773 -0.000001907 33 1 0.000010997 -0.000072020 0.000034570 34 1 -0.000000856 0.000008545 0.000031409 35 1 0.000009298 0.000006953 0.000012986 36 1 -0.000228782 0.000109025 0.000079728 37 1 -0.000004102 0.000007187 0.000010456 38 1 0.000052678 0.000023264 0.000002582 39 1 -0.000035741 0.000133016 -0.000114014 40 1 -0.000401053 -0.000017439 0.000217238 41 6 -0.000321314 0.000540851 -0.000771399 42 17 0.000038089 -0.000722616 0.000872192 43 17 0.000052716 -0.000154566 0.000221604 44 17 -0.000194423 -0.000150704 -0.000131847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872192 RMS 0.000197432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844968 RMS 0.000228838 Search for a local minimum. Step number 22 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 ITU= 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00366 0.00718 0.00927 0.01131 Eigenvalues --- 0.01249 0.01361 0.01453 0.01501 0.01510 Eigenvalues --- 0.01546 0.01640 0.01683 0.01737 0.01832 Eigenvalues --- 0.01942 0.02104 0.02412 0.02552 0.02612 Eigenvalues --- 0.02644 0.02811 0.03033 0.03222 0.03558 Eigenvalues --- 0.03982 0.04331 0.04640 0.04822 0.04939 Eigenvalues --- 0.05055 0.05083 0.05201 0.05408 0.05562 Eigenvalues --- 0.05637 0.05670 0.05891 0.05930 0.06039 Eigenvalues --- 0.06201 0.06458 0.06613 0.06832 0.07138 Eigenvalues --- 0.07579 0.07768 0.08012 0.08617 0.08818 Eigenvalues --- 0.09374 0.09922 0.10731 0.11219 0.11477 Eigenvalues --- 0.11884 0.12946 0.13679 0.13835 0.14115 Eigenvalues --- 0.14464 0.15292 0.15483 0.15881 0.15944 Eigenvalues --- 0.15998 0.16000 0.16004 0.16007 0.16017 Eigenvalues --- 0.16272 0.16877 0.18063 0.18518 0.20632 Eigenvalues --- 0.21998 0.22180 0.23114 0.24085 0.24711 Eigenvalues --- 0.25116 0.25902 0.26325 0.26551 0.27167 Eigenvalues --- 0.27378 0.28439 0.29112 0.29491 0.29605 Eigenvalues --- 0.29901 0.30530 0.30921 0.32383 0.32771 Eigenvalues --- 0.34113 0.34375 0.34531 0.34575 0.34616 Eigenvalues --- 0.34656 0.34729 0.35216 0.35473 0.36927 Eigenvalues --- 0.39238 0.40933 0.42517 0.43317 0.43361 Eigenvalues --- 0.44491 0.45558 0.45768 0.46453 0.46757 Eigenvalues --- 0.47290 0.47302 0.53770 0.55004 0.55378 Eigenvalues --- 0.56146 0.56197 0.56288 0.58392 0.59166 Eigenvalues --- 0.75250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-1.37019983D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08296 -0.08296 Maximum step size ( 0.055) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.00887821 RMS(Int)= 0.00006345 Iteration 2 RMS(Cart)= 0.00009954 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51010 0.00007 -0.00000 0.00009 0.00009 2.51019 R2 2.50381 0.00010 0.00001 -0.00001 -0.00000 2.50381 R3 2.52154 0.00005 0.00001 0.00000 0.00001 2.52155 R4 2.91879 -0.00016 0.00007 -0.00083 -0.00076 2.91803 R5 2.76051 0.00005 0.00027 -0.00301 -0.00273 2.75778 R6 2.79317 0.00003 0.00013 -0.00284 -0.00271 2.79046 R7 2.40899 -0.00003 -0.00012 0.00302 0.00289 2.41188 R8 2.88571 -0.00031 0.00001 -0.00191 -0.00190 2.88380 R9 2.68358 -0.00039 0.00006 -0.00082 -0.00076 2.68283 R10 2.05479 -0.00005 -0.00005 -0.00029 -0.00034 2.05445 R11 2.06161 0.00007 -0.00000 0.00026 0.00025 2.06186 R12 2.89401 -0.00003 -0.00004 0.00009 0.00005 2.89406 R13 2.88711 0.00018 0.00004 0.00036 0.00040 2.88752 R14 2.88892 0.00022 -0.00002 0.00012 0.00009 2.88901 R15 2.75175 0.00005 0.00004 -0.00031 -0.00027 2.75148 R16 2.90924 -0.00009 -0.00001 0.00015 0.00013 2.90937 R17 2.67107 0.00003 0.00002 -0.00011 -0.00009 2.67098 R18 2.06298 0.00002 0.00001 -0.00014 -0.00013 2.06285 R19 2.91475 -0.00013 0.00000 -0.00049 -0.00049 2.91426 R20 2.66075 -0.00014 0.00001 0.00045 0.00046 2.66121 R21 2.06594 -0.00002 0.00001 -0.00020 -0.00019 2.06575 R22 2.89817 -0.00006 -0.00007 0.00044 0.00037 2.89854 R23 2.67336 0.00003 -0.00003 0.00036 0.00033 2.67369 R24 2.89184 -0.00004 -0.00000 0.00003 0.00002 2.89186 R25 2.65753 0.00020 0.00001 0.00112 0.00113 2.65866 R26 2.06265 0.00000 0.00000 -0.00013 -0.00013 2.06252 R27 2.86631 0.00008 0.00001 0.00024 0.00025 2.86656 R28 2.06279 0.00001 -0.00000 -0.00010 -0.00010 2.06269 R29 2.76904 0.00001 0.00000 0.00015 0.00015 2.76919 R30 2.64335 0.00006 0.00001 -0.00003 -0.00003 2.64332 R31 2.05665 -0.00010 -0.00000 -0.00027 -0.00028 2.05637 R32 2.66041 -0.00008 0.00002 -0.00049 -0.00047 2.65994 R33 2.06424 0.00003 -0.00000 0.00007 0.00007 2.06430 R34 1.89978 -0.00002 -0.00000 -0.00001 -0.00001 1.89977 R35 1.90280 0.00005 -0.00000 0.00004 0.00004 1.90284 R36 1.89449 -0.00004 0.00000 -0.00003 -0.00002 1.89446 R37 1.89442 -0.00001 -0.00000 -0.00003 -0.00003 1.89439 R38 3.61516 -0.00094 -0.00059 -0.04930 -0.04989 3.56528 R39 1.80831 0.00002 0.00000 0.00001 0.00001 1.80832 R40 1.81827 -0.00017 0.00002 -0.00035 -0.00034 1.81794 R41 1.80726 -0.00001 0.00000 -0.00000 -0.00000 1.80726 R42 1.82641 0.00002 0.00004 -0.00028 -0.00023 1.82618 R43 1.80858 0.00012 -0.00002 0.00016 0.00014 1.80872 R44 2.07505 -0.00052 0.00000 0.00316 0.00316 2.07821 R45 3.35272 -0.00111 -0.00009 -0.00231 -0.00240 3.35032 R46 3.34885 0.00004 -0.00004 0.00166 0.00162 3.35047 R47 3.34976 -0.00025 -0.00018 0.00074 0.00056 3.35032 A1 2.10350 0.00005 0.00003 0.00015 0.00018 2.10368 A2 2.08819 -0.00007 0.00002 -0.00024 -0.00022 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0.00001 -0.00006 0.00232 0.00225 -2.89077 D135 2.43346 -0.00002 0.00018 -0.00322 -0.00304 2.43042 D136 -0.82046 0.00002 -0.00001 0.00170 0.00169 -0.81877 D137 -1.74498 -0.00004 0.00020 -0.00389 -0.00369 -1.74867 D138 1.28428 0.00000 0.00002 0.00103 0.00104 1.28532 D139 -2.36047 -0.00004 0.00005 0.00005 0.00010 -2.36037 D140 1.85804 0.00001 0.00001 0.00051 0.00052 1.85856 D141 -0.21920 0.00001 0.00004 0.00062 0.00066 -0.21854 D142 -0.53027 -0.00001 0.00087 -0.00802 -0.00715 -0.53743 D143 -2.66869 -0.00001 0.00068 -0.00796 -0.00728 -2.67597 D144 1.50979 0.00000 0.00082 -0.00826 -0.00744 1.50235 D145 -2.81295 0.00026 -0.00295 -0.01522 -0.01817 -2.83112 D146 1.44638 -0.00045 -0.00209 -0.02174 -0.02381 1.42256 D147 -0.68713 0.00040 -0.00205 -0.01837 -0.02043 -0.70756 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.069093 0.001800 NO RMS Displacement 0.008907 0.001200 NO Predicted change in Energy=-5.287946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093261 -0.132759 0.674546 2 6 0 0.737922 1.258668 -1.440606 3 6 0 3.338243 -0.807973 -0.307808 4 6 0 -0.756396 0.507840 0.444643 5 6 0 0.328266 0.914654 1.446349 6 6 0 1.687663 0.819537 0.729911 7 6 0 1.971198 -0.648309 0.351362 8 6 0 0.855064 -1.036933 -0.626332 9 6 0 -0.502575 -0.952844 0.074798 10 6 0 -1.628039 -1.538238 -0.756881 11 6 0 -0.633103 1.446771 -0.755538 12 7 0 -2.907739 -1.152734 -0.155939 13 7 0 -2.069407 0.611946 1.065251 14 7 0 -4.317768 0.127742 1.136289 15 8 0 1.736453 1.608573 -0.435514 16 8 0 0.907617 -0.177527 -1.738998 17 8 0 0.866253 1.944244 -2.509478 18 8 0 0.024145 2.215463 1.908047 19 8 0 1.912276 -1.488979 1.487854 20 8 0 -1.543745 -2.934352 -0.737923 21 8 0 -1.663647 1.236728 -1.691026 22 8 0 4.373030 -0.614207 0.644659 23 1 0 3.439716 -0.132086 -1.153276 24 1 0 3.428858 -1.834334 -0.666760 25 1 0 0.322648 0.209641 2.279745 26 1 0 2.460925 1.194324 1.405610 27 1 0 1.015389 -2.054187 -0.987893 28 1 0 -0.458612 -1.542111 0.992550 29 1 0 -1.594598 -1.158287 -1.776029 30 1 0 -0.660707 2.477042 -0.393491 31 1 0 -3.716957 -1.655869 -0.476367 32 1 0 -2.234932 1.414382 1.650592 33 1 0 -4.484260 0.911279 1.739090 34 1 0 -5.096212 -0.460331 0.905787 35 1 0 0.603890 2.430482 2.638366 36 1 0 2.780864 -1.446174 1.899179 37 1 0 -1.669951 -3.273347 -1.623236 38 1 0 -1.270975 1.523126 -2.526287 39 1 0 4.616285 0.311480 0.650679 40 1 0 2.719803 2.171119 -2.778502 41 6 0 3.760900 2.273609 -3.117690 42 17 0 3.831893 3.629385 -4.257884 43 17 0 4.230620 0.764799 -3.921657 44 17 0 4.812618 2.588031 -1.725479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592157 0.000000 3 C 6.541038 3.509402 0.000000 4 C 2.433960 2.520098 4.366189 0.000000 5 C 3.660546 2.936098 3.886447 1.531470 0.000000 6 C 4.875158 2.409562 2.539697 2.480314 1.539575 7 C 5.100881 2.892867 1.526043 2.963976 2.518149 8 C 4.254302 2.438555 2.513972 2.475907 2.895205 9 C 2.782785 2.953991 3.862545 1.528008 2.461502 10 C 2.484196 3.726652 5.039733 2.527816 3.833800 11 C 3.254602 1.544154 4.588673 1.528799 2.460830 12 N 1.328335 4.555883 6.257332 2.783250 4.160907 13 N 1.324958 3.818201 5.757094 1.456018 2.446569 14 N 1.334348 5.786137 7.847004 3.647769 4.722393 15 O 5.252677 1.459352 2.902022 2.863666 2.450698 16 O 4.672710 1.476648 2.890279 2.829656 3.416861 17 O 5.489053 1.276311 4.304971 3.663752 4.122869 18 O 4.093152 3.555054 5.003440 2.380498 1.413421 19 O 5.249400 4.183843 2.391977 3.492475 2.878934 20 O 3.499284 4.825058 5.342311 3.723851 4.805238 21 O 3.084676 2.414690 5.577903 2.432174 3.730224 22 O 7.481857 4.590207 1.419691 5.254522 4.397754 23 H 6.783858 3.052286 1.087169 4.535439 4.187462 24 H 6.872591 4.172126 1.091089 4.923144 4.651434 25 H 3.789768 3.887662 4.101801 2.149618 1.091615 26 H 5.757133 3.327735 2.777531 3.427225 2.151304 27 H 4.830796 3.355137 2.722355 3.428609 3.900216 28 H 3.004792 3.898243 4.079950 2.142702 2.619313 29 H 3.050085 3.375622 5.158615 2.899991 4.286981 30 H 3.724122 2.130035 5.175931 2.142284 2.608473 31 H 2.008348 5.410197 7.107966 3.780850 5.164132 32 H 2.020653 4.291574 6.311455 2.112392 2.619433 33 H 2.039154 6.123915 8.266630 3.966778 4.821422 34 H 2.042691 6.519021 8.528405 4.470348 5.622077 35 H 4.908740 4.246071 5.161803 3.218595 1.947976 36 H 6.142485 4.758565 2.364056 4.294886 3.434210 37 H 4.143538 5.135209 5.735017 4.405461 5.563684 38 H 4.038319 2.298763 5.621438 3.181513 4.325465 39 H 7.722371 4.506921 1.950708 5.380214 4.402728 40 H 7.143047 2.559373 3.919411 5.023856 5.014731 41 C 8.194583 3.602931 4.191685 6.017817 5.870280 42 Cl 9.297331 4.809367 5.961286 7.273940 7.223811 43 Cl 8.693097 4.312593 4.041021 6.633320 6.638246 44 Cl 8.698606 4.295522 3.964394 6.328550 5.741960 6 7 8 9 10 6 C 0.000000 7 C 1.542162 0.000000 8 C 2.445219 1.533842 0.000000 9 C 2.892689 2.507745 1.530307 0.000000 10 C 4.331689 3.869714 2.536563 1.516920 0.000000 11 C 2.825940 3.520934 2.898297 2.542567 3.146454 12 N 5.078612 4.931108 3.793859 2.424461 1.465392 13 N 3.777714 4.292362 3.759360 2.425804 2.852763 14 N 6.058789 6.385097 5.587620 4.104891 3.687034 15 O 1.408252 2.401624 2.794989 3.440134 4.617954 16 O 2.774549 2.392164 1.406900 2.424791 3.040664 17 O 3.526091 4.015799 3.526156 4.116465 4.628257 18 O 2.470608 3.796771 4.206137 3.698162 4.890994 19 O 2.440117 1.414854 2.406621 2.848802 4.192266 20 O 5.166064 4.332131 3.060545 2.381370 1.398785 21 O 4.155270 4.575677 3.556265 3.043099 2.928195 22 O 3.045338 2.419913 3.764332 4.920461 6.231451 23 H 2.742567 2.164941 2.788700 4.209925 5.274139 24 H 3.467778 2.137288 2.694791 4.096718 5.066361 25 H 2.153421 2.678144 3.206664 2.625672 4.010157 26 H 1.093146 2.178662 3.418491 3.894062 5.372419 27 H 3.414834 2.164178 1.091437 2.155570 2.703198 28 H 3.202008 2.667205 2.145164 1.091529 2.104301 29 H 4.578729 4.183393 2.708759 2.158769 1.088184 30 H 3.086129 4.153258 3.834032 3.465316 4.146113 31 H 6.065696 5.835703 4.616162 3.336208 2.110949 32 H 4.072867 4.861504 4.554273 3.329857 3.857746 33 H 6.254558 6.784619 6.156228 4.700919 4.515308 34 H 6.905791 7.091615 6.172321 4.694104 3.994317 35 H 2.722482 4.071716 4.769100 4.386689 5.679784 36 H 2.774116 1.920386 3.202247 3.788497 5.147966 37 H 5.793321 4.903859 3.517253 3.103357 1.939829 38 H 4.455492 4.848473 3.831942 3.672398 3.553905 39 H 2.973420 2.829712 4.194729 5.304043 6.662902 40 H 3.898853 4.278509 4.289602 5.318288 6.062179 41 C 4.606156 4.875957 5.060675 6.227294 7.010297 42 Cl 6.113188 6.557896 6.619985 7.652226 8.292901 43 Cl 5.301577 5.035926 5.049731 6.428459 7.045826 44 Cl 4.349926 4.781301 5.478205 6.635516 7.710146 11 12 13 14 15 11 C 0.000000 12 N 3.505840 0.000000 13 N 2.464786 2.303953 0.000000 14 N 4.346907 2.301664 2.301006 0.000000 15 O 2.396538 5.410314 4.210716 6.427831 0.000000 16 O 2.445272 4.244295 4.165303 5.972027 2.361396 17 O 2.360478 5.419726 4.813710 6.592827 2.274038 18 O 2.849131 4.919425 2.768490 4.879180 2.965230 19 O 4.486690 5.103691 4.521756 6.445993 3.650354 20 O 4.474798 2.318048 4.012977 4.536992 5.611534 21 O 1.407579 3.100610 2.855181 4.033351 3.643524 22 O 5.591919 7.344424 6.571555 8.736255 3.613733 23 H 4.386211 6.505889 5.985473 8.092477 2.538933 24 H 5.222362 6.393589 6.262194 8.192127 3.843347 25 H 3.414219 4.268961 2.712706 4.779923 3.365781 26 H 3.782499 6.063800 4.580274 6.867373 2.021435 27 H 3.876625 4.110437 4.565044 6.141296 3.773707 28 H 3.466939 2.732922 2.690707 4.207393 4.096887 29 H 2.958412 2.085440 3.381130 4.189406 4.533034 30 H 1.092382 4.275612 2.755167 4.607986 2.549976 31 H 4.383431 1.005313 3.199062 2.478488 6.355937 32 H 2.890738 3.210344 1.006939 2.501630 4.490150 33 H 4.619668 3.215075 2.524911 1.002506 6.626643 34 H 5.129949 2.529051 3.215083 1.002465 7.263936 35 H 3.743852 5.742745 3.595592 5.637514 3.377420 36 H 5.203059 6.055561 5.334456 7.310936 3.984101 37 H 4.909936 2.860434 4.741628 5.117942 6.070207 38 H 1.883684 3.931637 3.790368 4.964324 3.663777 39 H 5.551793 7.707496 6.705268 8.949127 3.340014 40 H 3.982342 7.042376 6.335771 8.308333 2.602505 41 C 5.056747 8.061175 7.365500 9.379017 3.425599 42 Cl 6.080002 9.225901 8.500944 10.381502 4.804692 43 Cl 5.843389 8.295404 8.036352 9.953070 4.368755 44 Cl 5.647933 8.721278 7.684748 9.879610 3.476513 16 17 18 19 20 16 O 0.000000 17 O 2.257711 0.000000 18 O 4.450602 4.505245 0.000000 19 O 3.625165 5.372136 4.179054 0.000000 20 O 3.822487 5.722516 5.998336 4.357438 0.000000 21 O 2.934930 2.751515 4.093885 5.506540 4.280267 22 O 4.228664 5.365793 5.340036 2.744360 6.504063 23 H 2.599358 3.573953 5.152554 3.339132 5.732373 24 H 3.201775 4.923434 5.884094 2.657378 5.093318 25 H 4.079507 5.122597 2.061695 2.457502 4.740721 26 H 3.766072 4.293398 2.689435 2.740054 6.138247 27 H 2.024259 4.280760 5.253469 2.693175 2.717782 28 H 3.345149 5.116066 3.897506 2.422655 2.471919 29 H 2.687813 4.027335 5.251184 4.802130 2.057829 30 H 3.364040 2.663246 2.415475 5.088125 5.493776 31 H 5.016614 6.172534 5.887996 5.964418 2.534912 32 H 4.888671 5.215772 2.410694 5.065108 5.009414 33 H 6.508067 6.909800 4.696292 6.836668 5.437932 34 H 6.566645 7.279904 5.863656 7.107448 4.630613 35 H 5.104437 5.177408 0.956924 4.289257 6.692765 36 H 4.284256 5.881914 4.583357 0.962011 5.279320 37 H 4.030057 5.868646 6.742920 5.069044 0.956361 38 H 2.873727 2.178386 4.671187 5.942995 4.810588 39 H 4.438908 5.168679 5.127755 3.354725 7.099972 40 H 3.143362 1.886663 5.406689 5.678927 6.957560 41 C 4.006255 2.976136 6.262966 6.227802 7.805473 42 Cl 5.421140 3.832968 7.383551 7.930705 9.185328 43 Cl 4.085869 3.834619 7.333778 6.302146 7.560633 44 Cl 4.785137 4.074668 6.022523 5.946386 8.477932 21 22 23 24 25 21 O 0.000000 22 O 6.732225 0.000000 23 H 5.311040 2.082327 0.000000 24 H 6.034414 2.024843 1.770442 0.000000 25 H 4.557115 4.444977 4.649572 4.744288 0.000000 26 H 5.157814 2.739704 3.043895 3.795310 2.511163 27 H 4.301366 4.001565 3.098256 2.444647 4.035128 28 H 4.046682 4.932220 4.667944 4.236878 2.309951 29 H 2.397517 6.462843 5.175445 5.188702 4.690028 30 H 2.056178 5.997673 4.919176 5.948713 3.640643 31 H 3.749480 8.233447 7.348340 7.150579 5.233994 32 H 3.394752 6.985144 6.515741 6.928405 2.896282 33 H 4.452805 9.054086 8.499635 8.714583 4.887839 34 H 4.626656 9.474091 8.786897 8.777107 5.630335 35 H 5.030946 5.239409 5.383792 6.090399 2.267122 36 H 6.311990 2.191114 3.387978 2.674810 2.988206 37 H 4.510589 6.980830 6.016401 5.383629 5.597761 38 H 0.966373 6.817469 5.178369 6.067851 5.230949 39 H 6.765886 0.957134 2.198936 2.783908 4.593424 40 H 4.611977 4.712667 2.909362 4.583215 5.931240 41 C 5.704052 4.782202 3.122410 4.795050 6.724123 42 Cl 6.520317 6.506599 4.892960 6.550636 8.170070 43 Cl 6.319875 4.772126 3.015603 4.241776 7.351043 44 Cl 6.615832 4.008132 3.100212 4.753208 6.469806 26 27 28 29 30 26 H 0.000000 27 H 4.286170 0.000000 28 H 4.022734 2.521319 0.000000 29 H 5.666116 2.869813 3.017087 0.000000 30 H 3.824488 4.867714 4.256235 3.999898 0.000000 31 H 7.059155 4.776548 3.575957 2.537936 5.140865 32 H 4.707389 5.436649 3.511293 4.332480 2.790288 33 H 6.958945 6.817372 4.773079 4.998932 4.649632 34 H 7.752291 6.593789 4.762888 4.465488 5.476312 35 H 2.548794 5.781984 4.429347 6.099139 3.285350 36 H 2.705217 3.438279 3.365321 5.721424 5.700207 37 H 6.796921 3.016797 3.362567 2.121911 5.966391 38 H 5.430930 4.515671 4.736858 2.803140 2.414789 39 H 2.448451 4.609528 5.413617 6.828191 5.798843 40 H 4.304410 4.895357 6.173429 5.541114 4.148460 41 C 4.828564 5.550106 7.018409 6.500717 5.197427 42 Cl 6.315397 7.136422 8.527594 7.650373 6.036960 43 Cl 5.629928 5.185688 7.173573 6.498857 6.269355 44 Cl 4.156513 6.042613 7.227145 7.422255 5.634163 31 32 33 34 35 31 H 0.000000 32 H 4.018308 0.000000 33 H 3.476674 2.306604 0.000000 34 H 2.289542 3.500886 1.717613 0.000000 35 H 6.713387 3.172865 5.385717 6.621918 0.000000 36 H 6.921623 5.779514 7.639715 8.000440 4.507114 37 H 2.849874 5.745604 6.061079 5.103752 7.474308 38 H 4.504555 4.288048 5.375221 5.508690 5.568847 39 H 8.636181 7.011091 9.185005 9.746454 4.953824 40 H 7.834383 6.688717 8.596184 9.032641 5.821239 41 C 8.850748 7.708747 9.665760 10.105010 6.566848 42 Cl 9.960870 8.753439 10.607083 11.095059 7.708154 43 Cl 8.994089 8.560098 10.393010 10.573313 7.678644 44 Cl 9.608571 7.902106 10.062141 10.695840 6.064763 36 37 38 39 40 36 H 0.000000 37 H 5.962862 0.000000 38 H 6.694691 4.897023 0.000000 39 H 2.831408 7.585409 6.798605 0.000000 40 H 5.913479 7.088497 4.050904 4.337532 0.000000 41 C 6.321885 7.905457 5.121792 4.333848 1.099743 42 Cl 8.048316 9.211914 5.785674 5.976433 2.356237 43 Cl 6.393147 7.510399 5.726226 4.610910 2.359471 44 Cl 5.791457 8.740132 6.227795 3.296567 2.379611 41 42 43 44 41 C 0.000000 42 Cl 1.772910 0.000000 43 Cl 1.772994 2.911681 0.000000 44 Cl 1.772914 2.908491 2.913091 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.399834 -0.963350 0.253065 2 6 0 -0.189030 -0.891106 0.094944 3 6 0 -1.134186 2.409369 -0.632685 4 6 0 2.146438 -0.151960 0.686672 5 6 0 1.560341 0.845145 1.690501 6 6 0 0.146478 1.218831 1.209210 7 6 0 0.238509 1.960344 -0.139846 8 6 0 0.855262 0.950269 -1.115569 9 6 0 2.264538 0.574284 -0.652517 10 6 0 3.020997 -0.241953 -1.683328 11 6 0 1.188951 -1.342241 0.626032 12 7 0 4.218950 -0.803320 -1.053129 13 7 0 3.475922 -0.563569 1.114503 14 7 0 5.531989 -1.509930 0.700235 15 8 0 -0.683095 0.091465 1.054195 16 8 0 0.022430 -0.181654 -1.182730 17 8 0 -1.006159 -1.857108 -0.072722 18 8 0 1.579096 0.236008 2.965789 19 8 0 1.080956 3.092935 -0.043250 20 8 0 3.431824 0.592480 -2.728098 21 8 0 1.693413 -2.377652 -0.183117 22 8 0 -1.629044 3.466635 0.175293 23 1 0 -1.825675 1.571031 -0.663820 24 1 0 -1.023015 2.809642 -1.641594 25 1 0 2.176946 1.745920 1.695621 26 1 0 -0.317241 1.858965 1.964300 27 1 0 0.904501 1.382913 -2.116382 28 1 0 2.838790 1.490374 -0.502681 29 1 0 2.408021 -1.060744 -2.054794 30 1 0 1.025703 -1.707499 1.642514 31 1 0 4.915070 -1.173912 -1.676613 32 1 0 3.603933 -0.742237 2.097162 33 1 0 5.675017 -1.667909 1.679829 34 1 0 6.271672 -1.760830 0.071861 35 1 0 1.354017 0.890108 3.626998 36 1 0 0.532109 3.808370 0.291988 37 1 0 3.254049 0.165949 -3.565412 38 1 0 0.897237 -2.830283 -0.491510 39 1 0 -2.140648 3.092307 0.892403 40 1 0 -2.737256 -1.110573 0.001315 41 6 0 -3.785448 -0.793016 -0.098118 42 17 0 -4.813720 -2.207279 0.194675 43 17 0 -4.024321 -0.185983 -1.746741 44 17 0 -4.138002 0.477002 1.087624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3028073 0.1072435 0.1003037 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3395.0480881683 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3395.0023679680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68973 LenP2D= 141596. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.57D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001436 0.000202 -0.000133 Ang= -0.17 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2496 50. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2947 2417. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94068613 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68973 LenP2D= 141596. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094251 -0.000021213 0.000050494 2 6 0.000052343 0.000634162 -0.000618464 3 6 0.000263911 -0.000066457 -0.000226265 4 6 0.000017988 -0.000028548 0.000011360 5 6 0.000133873 0.000038020 -0.000160710 6 6 0.000041370 -0.000034659 -0.000054296 7 6 -0.000144708 -0.000053088 0.000120670 8 6 0.000101841 0.000052635 0.000024163 9 6 0.000219613 0.000005771 -0.000066722 10 6 -0.000012205 -0.000016310 0.000055899 11 6 -0.000022444 -0.000155545 -0.000032348 12 7 0.000030782 0.000075107 -0.000120852 13 7 -0.000127998 -0.000010693 0.000006601 14 7 -0.000067752 0.000019909 -0.000075921 15 8 -0.000058250 0.000121782 0.000434610 16 8 0.000073717 0.000031427 0.000024185 17 8 -0.000282302 -0.000107342 0.000066964 18 8 0.000010530 0.000025980 -0.000040871 19 8 -0.000157140 -0.000120694 -0.000127820 20 8 0.000000603 -0.000087121 0.000006120 21 8 -0.000236112 0.000008190 0.000155446 22 8 -0.000101491 -0.000038737 -0.000053156 23 1 0.000062365 0.000056762 0.000131206 24 1 -0.000013596 -0.000042301 0.000092605 25 1 -0.000038805 -0.000032676 0.000073850 26 1 -0.000014562 -0.000034840 0.000035484 27 1 0.000028477 -0.000029849 0.000068198 28 1 -0.000024059 0.000008214 0.000087627 29 1 0.000014798 0.000052147 -0.000020384 30 1 -0.000003925 -0.000034512 0.000112142 31 1 0.000026687 -0.000019492 0.000031082 32 1 -0.000009521 0.000049555 -0.000017433 33 1 0.000024954 -0.000054650 0.000031998 34 1 -0.000015429 -0.000001890 0.000031261 35 1 0.000006925 0.000002805 0.000009912 36 1 -0.000089507 0.000164601 0.000027485 37 1 -0.000008224 -0.000007839 0.000008046 38 1 0.000197277 -0.000015332 -0.000070191 39 1 -0.000004180 0.000054145 -0.000053027 40 1 0.000256297 -0.000577326 -0.000066773 41 6 -0.000399917 0.000668192 -0.000319521 42 17 0.000048901 -0.000265824 0.000171418 43 17 -0.000021482 0.000238666 0.000375425 44 17 0.000146108 -0.000451131 -0.000119501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668192 RMS 0.000161799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969803 RMS 0.000126503 Search for a local minimum. Step number 23 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 DE= -2.65D-05 DEPred=-5.29D-05 R= 5.00D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 9.2972D-02 2.1350D-01 Trust test= 5.00D-01 RLast= 7.12D-02 DXMaxT set to 9.30D-02 ITU= 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00019 0.00328 0.00458 0.00917 0.01126 Eigenvalues --- 0.01229 0.01315 0.01415 0.01479 0.01505 Eigenvalues --- 0.01520 0.01610 0.01682 0.01708 0.01893 Eigenvalues --- 0.01973 0.02190 0.02383 0.02558 0.02576 Eigenvalues --- 0.02646 0.02787 0.03005 0.03226 0.03569 Eigenvalues --- 0.03869 0.04316 0.04550 0.04798 0.04938 Eigenvalues --- 0.05049 0.05061 0.05184 0.05422 0.05564 Eigenvalues --- 0.05659 0.05685 0.05926 0.05957 0.06028 Eigenvalues --- 0.06196 0.06456 0.06633 0.06843 0.07144 Eigenvalues --- 0.07505 0.07748 0.08008 0.08664 0.08982 Eigenvalues --- 0.09884 0.10268 0.10515 0.11330 0.11634 Eigenvalues --- 0.11894 0.13101 0.13670 0.13823 0.14039 Eigenvalues --- 0.14478 0.15049 0.15473 0.15885 0.15942 Eigenvalues --- 0.15986 0.16000 0.16002 0.16007 0.16057 Eigenvalues --- 0.16311 0.16634 0.17991 0.18696 0.20685 Eigenvalues --- 0.21990 0.22209 0.23146 0.23948 0.24826 Eigenvalues --- 0.25060 0.25925 0.26380 0.26479 0.26632 Eigenvalues --- 0.28021 0.28400 0.29029 0.29412 0.29630 Eigenvalues --- 0.30155 0.30493 0.31441 0.32219 0.32952 Eigenvalues --- 0.34125 0.34374 0.34531 0.34574 0.34616 Eigenvalues --- 0.34686 0.34727 0.35244 0.35495 0.36940 Eigenvalues --- 0.39069 0.39917 0.42205 0.43303 0.43350 Eigenvalues --- 0.44359 0.45121 0.45828 0.46448 0.46760 Eigenvalues --- 0.47288 0.47301 0.53815 0.54993 0.55396 Eigenvalues --- 0.56137 0.56206 0.56287 0.58392 0.59178 Eigenvalues --- 0.74724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-9.55895008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24590 -1.38695 1.14105 Iteration 1 RMS(Cart)= 0.04464138 RMS(Int)= 0.00168417 Iteration 2 RMS(Cart)= 0.00246820 RMS(Int)= 0.00009674 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00009668 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51019 0.00001 0.00010 0.00010 0.00020 2.51039 R2 2.50381 -0.00001 -0.00026 0.00004 -0.00023 2.50358 R3 2.52155 0.00004 -0.00020 0.00004 -0.00017 2.52139 R4 2.91803 0.00007 -0.00196 0.00189 -0.00008 2.91795 R5 2.75778 0.00030 -0.00799 0.00004 -0.00796 2.74981 R6 2.79046 0.00005 -0.00421 -0.00202 -0.00624 2.78422 R7 2.41188 -0.00037 0.00401 0.00047 0.00447 2.41635 R8 2.88380 0.00024 -0.00067 0.00303 0.00235 2.88616 R9 2.68283 -0.00015 -0.00180 0.00139 -0.00041 2.68242 R10 2.05445 -0.00006 0.00117 -0.00077 0.00040 2.05485 R11 2.06186 0.00001 0.00016 -0.00014 0.00001 2.06187 R12 2.89406 -0.00008 0.00109 -0.00064 0.00045 2.89451 R13 2.88752 0.00000 -0.00110 0.00088 -0.00021 2.88730 R14 2.88901 -0.00006 0.00067 -0.00016 0.00051 2.88953 R15 2.75148 0.00009 -0.00103 0.00050 -0.00053 2.75095 R16 2.90937 -0.00014 0.00039 -0.00034 0.00006 2.90943 R17 2.67098 0.00001 -0.00047 -0.00010 -0.00057 2.67041 R18 2.06285 0.00008 -0.00034 0.00069 0.00035 2.06320 R19 2.91426 -0.00003 -0.00016 -0.00061 -0.00075 2.91351 R20 2.66121 -0.00005 -0.00028 0.00215 0.00187 2.66308 R21 2.06575 -0.00000 -0.00041 0.00005 -0.00036 2.06539 R22 2.89854 -0.00015 0.00198 -0.00128 0.00071 2.89925 R23 2.67369 -0.00010 0.00086 -0.00068 0.00018 2.67387 R24 2.89186 -0.00011 0.00012 -0.00073 -0.00061 2.89125 R25 2.65866 0.00007 0.00002 0.00130 0.00132 2.65997 R26 2.06252 0.00001 -0.00015 -0.00007 -0.00022 2.06230 R27 2.86656 -0.00003 -0.00026 0.00018 -0.00007 2.86649 R28 2.06269 0.00007 -0.00001 0.00056 0.00055 2.06324 R29 2.76919 -0.00006 -0.00001 -0.00019 -0.00020 2.76899 R30 2.64332 0.00009 -0.00024 0.00044 0.00020 2.64352 R31 2.05637 0.00004 0.00006 -0.00018 -0.00012 2.05625 R32 2.65994 -0.00003 -0.00077 -0.00016 -0.00093 2.65900 R33 2.06430 0.00001 0.00007 0.00006 0.00013 2.06443 R34 1.89977 -0.00002 0.00003 -0.00001 0.00001 1.89978 R35 1.90284 0.00003 0.00005 -0.00007 -0.00001 1.90282 R36 1.89446 -0.00003 -0.00002 0.00005 0.00003 1.89450 R37 1.89439 0.00001 0.00007 0.00005 0.00012 1.89450 R38 3.56528 -0.00003 0.00337 -0.04346 -0.04009 3.52518 R39 1.80832 0.00001 -0.00008 -0.00016 -0.00023 1.80809 R40 1.81794 -0.00006 -0.00055 0.00012 -0.00042 1.81751 R41 1.80726 -0.00000 -0.00004 -0.00006 -0.00010 1.80716 R42 1.82618 0.00013 -0.00123 0.00020 -0.00102 1.82516 R43 1.80872 0.00005 0.00051 -0.00042 0.00010 1.80882 R44 2.07821 -0.00023 0.00066 -0.00280 -0.00214 2.07608 R45 3.35032 -0.00031 0.00184 -0.00370 -0.00187 3.34845 R46 3.35047 -0.00038 0.00136 -0.00237 -0.00102 3.34946 R47 3.35032 -0.00009 0.00495 -0.00174 0.00321 3.35353 A1 2.10368 0.00001 -0.00072 0.00046 -0.00026 2.10342 A2 2.08797 -0.00003 -0.00066 0.00064 -0.00002 2.08795 A3 2.09135 0.00002 0.00141 -0.00113 0.00028 2.09163 A4 1.84705 -0.00009 0.00348 0.00028 0.00376 1.85081 A5 1.88616 -0.00001 -0.00020 0.00186 0.00166 1.88782 A6 1.97728 0.00024 0.00587 -0.00290 0.00297 1.98025 A7 1.86894 -0.00006 0.00467 -0.00455 0.00012 1.86905 A8 1.95972 0.00004 -0.01005 0.00500 -0.00503 1.95469 A9 1.91947 -0.00014 -0.00330 0.00010 -0.00320 1.91628 A10 1.92716 0.00001 0.00266 -0.00121 0.00144 1.92860 A11 1.93316 0.00004 0.00069 0.00240 0.00308 1.93624 A12 1.89117 -0.00005 -0.00211 0.00054 -0.00157 1.88960 A13 1.94858 -0.00009 0.00063 0.00019 0.00082 1.94939 A14 1.86353 0.00002 0.00094 -0.00212 -0.00119 1.86234 A15 1.89781 0.00007 -0.00300 0.00006 -0.00294 1.89487 A16 1.86983 -0.00005 -0.00181 0.00176 -0.00005 1.86979 A17 1.86839 0.00002 0.00452 -0.00419 0.00033 1.86873 A18 1.91867 0.00003 -0.00064 -0.00044 -0.00107 1.91760 A19 1.96458 0.00002 -0.00270 0.00139 -0.00131 1.96327 A20 1.89791 0.00001 0.00107 -0.00058 0.00049 1.89841 A21 1.94274 -0.00002 -0.00047 0.00198 0.00151 1.94425 A22 1.88029 0.00004 0.00043 -0.00042 0.00001 1.88030 A23 1.88151 0.00002 -0.00009 -0.00074 -0.00082 1.88069 A24 1.90092 -0.00004 0.00036 0.00002 0.00038 1.90130 A25 1.98106 -0.00002 0.00002 -0.00011 -0.00008 1.98098 A26 1.89643 -0.00001 -0.00027 -0.00020 -0.00047 1.89596 A27 1.92186 0.00001 -0.00041 0.00139 0.00098 1.92284 A28 1.91279 -0.00002 0.00299 -0.00587 -0.00289 1.90990 A29 1.96176 0.00001 -0.00220 0.00176 -0.00043 1.96133 A30 1.89206 -0.00004 0.00139 -0.00083 0.00055 1.89261 A31 1.90052 0.00001 -0.00260 0.00548 0.00288 1.90340 A32 1.92624 0.00001 -0.00038 -0.00093 -0.00131 1.92493 A33 1.87018 0.00002 0.00077 0.00047 0.00123 1.87141 A34 1.95014 -0.00003 0.00166 0.00272 0.00438 1.95452 A35 1.92839 0.00001 -0.00560 0.00861 0.00300 1.93138 A36 1.89875 0.00008 0.00196 0.00213 0.00410 1.90285 A37 1.83779 0.00005 -0.00027 -0.00091 -0.00119 1.83660 A38 1.93983 -0.00003 -0.00163 -0.00399 -0.00565 1.93418 A39 1.90833 -0.00009 0.00379 -0.00884 -0.00507 1.90326 A40 1.91729 -0.00008 0.00538 -0.00942 -0.00404 1.91325 A41 1.89881 0.00008 -0.00631 0.00854 0.00224 1.90104 A42 1.91815 -0.00002 0.00207 -0.00079 0.00128 1.91943 A43 1.94112 -0.00001 0.00002 0.00139 0.00140 1.94252 A44 1.91061 0.00001 0.00044 -0.00025 0.00019 1.91080 A45 1.87743 0.00002 -0.00176 0.00080 -0.00096 1.87647 A46 1.88682 0.00005 0.00027 0.00010 0.00037 1.88720 A47 1.95883 0.00001 -0.00023 0.00177 0.00154 1.96036 A48 1.89573 -0.00004 0.00131 -0.00167 -0.00036 1.89538 A49 1.96690 -0.00006 0.00063 0.00165 0.00227 1.96917 A50 1.89634 0.00002 -0.00196 -0.00145 -0.00341 1.89293 A51 1.85723 0.00002 -0.00007 -0.00064 -0.00071 1.85652 A52 1.89818 -0.00001 -0.00031 -0.00024 -0.00054 1.89763 A53 1.91031 0.00002 -0.00134 0.00016 -0.00118 1.90914 A54 1.93472 -0.00002 0.00165 -0.00109 0.00055 1.93527 A55 1.88561 -0.00001 0.00009 0.00012 0.00020 1.88581 A56 1.89553 0.00001 0.00108 -0.00070 0.00038 1.89591 A57 1.93835 0.00002 -0.00117 0.00174 0.00056 1.93892 A58 1.92312 0.00002 -0.00299 0.00136 -0.00162 1.92150 A59 1.91455 -0.00004 0.00160 0.00058 0.00219 1.91674 A60 1.85914 0.00005 -0.00125 -0.00013 -0.00138 1.85776 A61 1.95094 -0.00001 -0.00342 0.00124 -0.00219 1.94875 A62 1.89338 -0.00004 0.00326 -0.00136 0.00190 1.89528 A63 1.92038 0.00002 0.00294 -0.00179 0.00114 1.92153 A64 2.18997 0.00004 0.00088 -0.00005 0.00083 2.19079 A65 2.06139 -0.00001 -0.00010 0.00027 0.00016 2.06155 A66 2.02703 -0.00003 -0.00023 -0.00022 -0.00046 2.02657 A67 2.13054 -0.00006 0.00030 0.00067 0.00096 2.13150 A68 2.08552 0.00004 0.00157 -0.00075 0.00082 2.08634 A69 2.04092 0.00002 -0.00146 0.00062 -0.00085 2.04006 A70 2.10955 -0.00003 0.00109 -0.00023 0.00085 2.11040 A71 2.11591 0.00004 -0.00066 0.00007 -0.00059 2.11531 A72 2.05759 -0.00001 -0.00049 0.00015 -0.00035 2.05724 A73 1.99536 0.00000 -0.00003 -0.00007 -0.00009 1.99527 A74 2.01530 -0.00000 -0.00148 0.00082 -0.00065 2.01465 A75 1.85750 -0.00097 0.00985 0.02504 0.03488 1.89238 A76 1.90259 -0.00001 0.00036 -0.00007 0.00029 1.90288 A77 1.85397 -0.00011 0.00316 -0.00079 0.00237 1.85635 A78 1.91059 0.00001 0.00059 -0.00026 0.00033 1.91092 A79 1.80567 -0.00024 0.00319 -0.00152 0.00167 1.80734 A80 1.89807 -0.00009 -0.00211 0.00261 0.00050 1.89857 A81 1.88339 0.00033 0.00367 -0.00167 0.00165 1.88504 A82 1.88741 -0.00025 -0.00841 0.00317 -0.00499 1.88242 A83 1.91337 0.00034 -0.00699 0.01138 0.00454 1.91791 A84 1.92681 0.00010 0.00781 -0.01305 -0.00564 1.92117 A85 1.92372 0.00015 -0.00281 -0.00348 -0.00661 1.91711 A86 1.92820 -0.00064 0.00638 0.00384 0.01092 1.93912 A87 3.23147 -0.00009 -0.00307 -0.02719 -0.02992 3.20155 A88 2.99451 -0.00030 0.07458 -0.12254 -0.04785 2.94666 D1 -0.04057 0.00003 0.00679 -0.00239 0.00440 -0.03617 D2 -3.07265 -0.00001 0.00067 -0.00241 -0.00174 -3.07439 D3 3.12165 0.00004 0.00513 -0.00062 0.00451 3.12616 D4 0.08957 0.00000 -0.00099 -0.00064 -0.00163 0.08794 D5 0.18767 -0.00002 -0.00649 0.00096 -0.00553 0.18214 D6 3.07778 -0.00001 -0.00480 0.00356 -0.00124 3.07653 D7 -2.97459 -0.00003 -0.00485 -0.00080 -0.00565 -2.98024 D8 -0.08449 -0.00002 -0.00317 0.00180 -0.00136 -0.08585 D9 -3.10513 -0.00006 -0.00403 -0.00065 -0.00468 -3.10981 D10 0.05507 0.00002 0.00076 -0.00040 0.00036 0.05543 D11 0.05695 -0.00005 -0.00565 0.00109 -0.00456 0.05238 D12 -3.06604 0.00003 -0.00086 0.00134 0.00048 -3.06556 D13 -1.07149 0.00006 0.00170 -0.00078 0.00091 -1.07058 D14 3.05672 0.00008 0.00693 -0.00365 0.00328 3.06000 D15 0.97884 0.00005 0.00329 -0.00175 0.00153 0.98037 D16 0.92577 -0.00006 0.00866 -0.00501 0.00366 0.92942 D17 -1.22921 -0.00004 0.01390 -0.00787 0.00602 -1.22319 D18 2.97609 -0.00007 0.01026 -0.00598 0.00428 2.98037 D19 3.05717 -0.00009 0.00818 -0.00545 0.00273 3.05990 D20 0.90219 -0.00006 0.01341 -0.00831 0.00510 0.90728 D21 -1.17569 -0.00009 0.00977 -0.00642 0.00335 -1.17234 D22 1.04235 -0.00006 0.00646 -0.00675 -0.00029 1.04205 D23 -0.96673 0.00002 0.00291 -0.00694 -0.00403 -0.97076 D24 -3.07527 0.00021 0.00990 -0.00707 0.00285 -3.07242 D25 -1.02847 0.00005 -0.00463 0.00436 -0.00027 -1.02874 D26 0.95428 -0.00009 0.00158 0.00335 0.00493 0.95921 D27 3.08817 -0.00016 -0.00967 0.00667 -0.00300 3.08518 D28 2.73472 0.00054 0.02698 -0.00226 0.02472 2.75944 D29 0.64342 0.00046 0.02563 -0.00420 0.02137 0.66479 D30 -1.43574 0.00060 0.02833 -0.00177 0.02657 -1.40917 D31 1.23146 -0.00005 -0.04521 0.03520 -0.01002 1.22144 D32 -3.01174 0.00000 -0.04808 0.04124 -0.00684 -3.01858 D33 -0.91670 -0.00005 -0.04562 0.03696 -0.00866 -0.92536 D34 -0.93619 0.00002 -0.04840 0.03412 -0.01430 -0.95049 D35 1.10380 0.00008 -0.05128 0.04016 -0.01112 1.09268 D36 -3.08435 0.00003 -0.04882 0.03588 -0.01294 -3.09729 D37 -3.01647 -0.00006 -0.04383 0.03228 -0.01156 -3.02803 D38 -0.97648 -0.00000 -0.04671 0.03832 -0.00838 -0.98486 D39 1.11855 -0.00005 -0.04424 0.03404 -0.01020 1.10835 D40 -1.58389 -0.00003 -0.01091 0.00236 -0.00854 -1.59243 D41 0.57488 -0.00003 -0.00764 0.00471 -0.00292 0.57195 D42 2.64695 0.00001 -0.01035 0.00359 -0.00676 2.64019 D43 1.10588 -0.00004 0.00301 -0.00472 -0.00171 1.10417 D44 -3.03311 -0.00003 0.00324 -0.00553 -0.00229 -3.03540 D45 -0.94811 -0.00003 0.00290 -0.00427 -0.00137 -0.94948 D46 -1.00536 -0.00004 0.00473 -0.00504 -0.00032 -1.00568 D47 1.13883 -0.00003 0.00496 -0.00584 -0.00089 1.13794 D48 -3.05936 -0.00003 0.00462 -0.00459 0.00003 -3.05933 D49 -3.11784 -0.00004 0.00290 -0.00463 -0.00173 -3.11957 D50 -0.97365 -0.00003 0.00313 -0.00544 -0.00230 -0.97595 D51 1.11135 -0.00003 0.00280 -0.00418 -0.00138 1.10997 D52 -1.10786 -0.00002 -0.00046 0.00088 0.00042 -1.10744 D53 2.99536 0.00002 -0.00131 -0.00251 -0.00381 2.99154 D54 0.94682 0.00001 -0.00192 -0.00171 -0.00362 0.94320 D55 0.94134 -0.00002 0.00240 -0.00234 0.00006 0.94139 D56 -1.23863 0.00002 0.00155 -0.00573 -0.00417 -1.24280 D57 2.99602 0.00001 0.00094 -0.00493 -0.00398 2.99204 D58 3.10238 -0.00003 0.00073 0.00072 0.00145 3.10383 D59 0.92241 0.00001 -0.00012 -0.00266 -0.00278 0.91963 D60 -1.12612 0.00000 -0.00073 -0.00186 -0.00259 -1.12871 D61 1.09942 0.00003 -0.00746 0.00500 -0.00245 1.09697 D62 -3.05012 -0.00001 -0.00985 0.00756 -0.00229 -3.05242 D63 -0.92959 -0.00002 -0.00616 0.00518 -0.00098 -0.93057 D64 -0.95063 0.00007 -0.00656 0.00470 -0.00186 -0.95249 D65 1.18301 0.00004 -0.00895 0.00725 -0.00171 1.18130 D66 -2.97964 0.00003 -0.00527 0.00488 -0.00039 -2.98003 D67 -3.08661 0.00006 -0.00566 0.00299 -0.00267 -3.08927 D68 -0.95296 0.00002 -0.00805 0.00554 -0.00251 -0.95548 D69 1.16757 0.00002 -0.00436 0.00316 -0.00120 1.16637 D70 -2.66667 0.00005 0.00489 0.00046 0.00535 -2.66132 D71 0.72034 0.00003 0.00284 -0.00189 0.00095 0.72129 D72 -0.62467 0.00000 0.00297 0.00201 0.00498 -0.61969 D73 2.76234 -0.00001 0.00092 -0.00034 0.00058 2.76292 D74 1.54932 0.00002 -0.00002 0.00471 0.00469 1.55401 D75 -1.34685 0.00001 -0.00208 0.00236 0.00029 -1.34657 D76 -1.12696 0.00003 -0.00047 -0.00135 -0.00184 -1.12879 D77 0.98890 0.00004 -0.00316 0.00268 -0.00048 0.98842 D78 3.05282 0.00006 -0.00263 0.00378 0.00114 3.05396 D79 3.07435 -0.00001 -0.00067 -0.00009 -0.00077 3.07359 D80 -1.09297 0.00001 -0.00336 0.00395 0.00059 -1.09238 D81 0.97094 0.00002 -0.00283 0.00505 0.00221 0.97316 D82 0.92993 -0.00000 0.00004 -0.00166 -0.00163 0.92830 D83 3.04579 0.00001 -0.00265 0.00238 -0.00027 3.04552 D84 -1.17348 0.00002 -0.00212 0.00347 0.00135 -1.17212 D85 2.97942 -0.00003 -0.00105 0.00079 -0.00026 2.97915 D86 -1.22259 0.00002 -0.00055 -0.00030 -0.00085 -1.22344 D87 0.90776 0.00001 -0.00119 0.00040 -0.00079 0.90697 D88 -3.09724 0.00005 -0.01378 0.02605 0.01227 -3.08497 D89 1.09191 0.00002 -0.00775 0.01473 0.00698 1.09889 D90 -0.97259 0.00011 -0.01126 0.02786 0.01659 -0.95600 D91 1.03355 0.00004 -0.01128 0.02407 0.01279 1.04634 D92 -1.06049 0.00001 -0.00525 0.01276 0.00750 -1.05298 D93 -3.12499 0.00010 -0.00876 0.02588 0.01712 -3.10787 D94 -1.01473 -0.00000 -0.01044 0.02078 0.01034 -1.00439 D95 -3.10877 -0.00004 -0.00441 0.00946 0.00505 -3.10371 D96 1.10992 0.00006 -0.00792 0.02259 0.01467 1.12458 D97 -1.04090 -0.00001 -0.00338 0.00453 0.00114 -1.03976 D98 1.08197 -0.00002 -0.00285 0.00206 -0.00080 1.08117 D99 -3.11767 0.00002 -0.00430 0.00422 -0.00008 -3.11775 D100 3.08220 -0.00002 0.00986 -0.02332 -0.01346 3.06874 D101 -1.07238 -0.00003 0.00922 -0.02206 -0.01284 -1.08522 D102 0.97901 0.00003 0.00459 -0.01655 -0.01195 0.96706 D103 -1.09262 -0.00002 0.00866 -0.01595 -0.00729 -1.09992 D104 1.03598 -0.00003 0.00802 -0.01469 -0.00667 1.02931 D105 3.08737 0.00003 0.00339 -0.00918 -0.00579 3.08159 D106 0.99293 -0.00008 0.00853 -0.02568 -0.01716 0.97577 D107 3.12153 -0.00009 0.00789 -0.02443 -0.01654 3.10500 D108 -1.11026 -0.00002 0.00326 -0.01891 -0.01565 -1.12591 D109 0.67533 0.00009 0.00089 0.00109 0.00198 0.67731 D110 -1.47900 0.00009 -0.00147 -0.00116 -0.00261 -1.48161 D111 2.78276 0.00010 -0.00246 0.00755 0.00506 2.78782 D112 1.13034 0.00004 -0.00311 0.00635 0.00325 1.13359 D113 -2.97769 0.00004 -0.00277 0.00983 0.00706 -2.97063 D114 -0.92396 0.00005 -0.00375 0.00908 0.00533 -0.91863 D115 -0.97286 -0.00000 0.00121 0.00101 0.00222 -0.97063 D116 1.20230 0.00000 0.00155 0.00448 0.00604 1.20834 D117 -3.02715 0.00001 0.00057 0.00373 0.00430 -3.02285 D118 -3.04510 -0.00003 0.00310 -0.00068 0.00242 -3.04268 D119 -0.86995 -0.00003 0.00344 0.00280 0.00624 -0.86371 D120 1.18379 -0.00002 0.00246 0.00205 0.00450 1.18829 D121 -1.04342 0.00005 -0.00383 0.00362 -0.00021 -1.04363 D122 1.07064 -0.00001 -0.00127 -0.00161 -0.00288 1.06776 D123 -3.12049 0.00001 -0.00183 -0.00060 -0.00242 -3.12292 D124 -0.78911 0.00002 0.00088 0.00103 0.00191 -0.78720 D125 -2.84551 0.00003 0.00172 0.00093 0.00265 -2.84286 D126 1.29368 0.00001 0.00301 -0.00064 0.00237 1.29605 D127 -2.92426 -0.00001 0.00022 -0.00167 -0.00145 -2.92572 D128 1.30252 0.00000 0.00106 -0.00176 -0.00071 1.30181 D129 -0.84148 -0.00002 0.00235 -0.00333 -0.00099 -0.84247 D130 1.28226 -0.00001 0.00230 -0.00041 0.00189 1.28415 D131 -0.77414 -0.00000 0.00314 -0.00050 0.00263 -0.77151 D132 -2.91814 -0.00002 0.00443 -0.00208 0.00235 -2.91578 D133 0.35842 -0.00003 -0.00375 0.00096 -0.00279 0.35564 D134 -2.89077 0.00001 0.00227 0.00101 0.00328 -2.88748 D135 2.43042 -0.00002 -0.00547 0.00109 -0.00438 2.42604 D136 -0.81877 0.00002 0.00055 0.00114 0.00169 -0.81708 D137 -1.74867 -0.00000 -0.00620 0.00284 -0.00336 -1.75204 D138 1.28532 0.00004 -0.00018 0.00289 0.00270 1.28803 D139 -2.36037 -0.00001 -0.00133 0.00161 0.00027 -2.36010 D140 1.85856 -0.00000 -0.00027 0.00173 0.00147 1.86003 D141 -0.21854 -0.00001 -0.00096 0.00150 0.00054 -0.21800 D142 -0.53743 0.00004 -0.02479 0.00458 -0.02021 -0.55763 D143 -2.67597 0.00004 -0.01979 0.00160 -0.01819 -2.69416 D144 1.50235 0.00008 -0.02364 0.00372 -0.01992 1.48243 D145 -2.83112 -0.00004 0.07397 -0.03387 0.04017 -2.79095 D146 1.42256 -0.00013 0.04973 0.00560 0.05438 1.47694 D147 -0.70756 0.00073 0.04958 0.01514 0.06553 -0.64203 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.359791 0.001800 NO RMS Displacement 0.045741 0.001200 NO Predicted change in Energy=-3.472683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092033 -0.143620 0.665178 2 6 0 0.748701 1.280927 -1.417888 3 6 0 3.349881 -0.802776 -0.266606 4 6 0 -0.757473 0.510949 0.448456 5 6 0 0.319303 0.913665 1.460632 6 6 0 1.683879 0.827505 0.752895 7 6 0 1.971423 -0.638025 0.370043 8 6 0 0.866898 -1.018957 -0.624306 9 6 0 -0.495448 -0.945468 0.068123 10 6 0 -1.614546 -1.531970 -0.771261 11 6 0 -0.629304 1.459034 -0.744342 12 7 0 -2.898112 -1.156049 -0.172762 13 7 0 -2.073917 0.605126 1.062690 14 7 0 -4.318895 0.104563 1.127199 15 8 0 1.737673 1.625275 -0.407547 16 8 0 0.926760 -0.148223 -1.728646 17 8 0 0.888929 1.976159 -2.481845 18 8 0 0.007866 2.210323 1.928171 19 8 0 1.883124 -1.480512 1.503402 20 8 0 -1.522367 -2.927759 -0.757973 21 8 0 -1.652114 1.248289 -1.687386 22 8 0 4.370607 -0.606902 0.700174 23 1 0 3.467741 -0.134794 -1.116491 24 1 0 3.443685 -1.831583 -0.617673 25 1 0 0.310535 0.202564 2.289057 26 1 0 2.451852 1.198338 1.436456 27 1 0 1.032405 -2.031833 -0.995344 28 1 0 -0.451362 -1.541441 0.981876 29 1 0 -1.579235 -1.146878 -1.788344 30 1 0 -0.663386 2.487355 -0.377137 31 1 0 -3.703076 -1.663566 -0.496998 32 1 0 -2.245005 1.402778 1.652937 33 1 0 -4.491908 0.879782 1.738881 34 1 0 -5.092411 -0.487904 0.891152 35 1 0 0.581224 2.422609 2.664149 36 1 0 2.741998 -1.445178 1.934817 37 1 0 -1.642560 -3.263878 -1.645162 38 1 0 -1.263284 1.557061 -2.515819 39 1 0 4.621243 0.316886 0.700838 40 1 0 2.712671 2.202612 -2.802115 41 6 0 3.739917 2.245625 -3.189237 42 17 0 3.862215 3.649812 -4.263021 43 17 0 4.040227 0.755135 -4.100203 44 17 0 4.885334 2.414226 -1.844306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.595621 0.000000 3 C 6.542244 3.526103 0.000000 4 C 2.434255 2.518862 4.371217 0.000000 5 C 3.658936 2.933452 3.887662 1.531707 0.000000 6 C 4.874434 2.406750 2.544162 2.480542 1.539604 7 C 5.096089 2.893808 1.527288 2.961952 2.515278 8 C 4.254658 2.435818 2.517913 2.475886 2.895143 9 C 2.782389 2.951774 3.862507 1.527894 2.461560 10 C 2.484721 3.730342 5.043009 2.528993 3.834352 11 C 3.258877 1.544113 4.601948 1.529071 2.461543 12 N 1.328443 4.559434 6.258676 2.783367 4.159742 13 N 1.324838 3.818003 5.759062 1.455740 2.445620 14 N 1.334260 5.791531 7.847043 3.648229 4.720033 15 O 5.254121 1.455139 2.917963 2.863602 2.451175 16 O 4.677725 1.473345 2.904740 2.830358 3.415861 17 O 5.499570 1.278677 4.322736 3.666626 4.122680 18 O 4.092135 3.550877 5.006483 2.379742 1.413120 19 O 5.219394 4.176888 2.396587 3.471538 2.859973 20 O 3.498662 4.827657 5.338145 3.723607 4.803176 21 O 3.089552 2.416114 5.589762 2.430201 3.729407 22 O 7.477088 4.600901 1.419476 5.254536 4.393573 23 H 6.797430 3.080306 1.087380 4.551755 4.201606 24 H 6.870992 4.194163 1.091097 4.926847 4.649463 25 H 3.786066 3.885395 4.096308 2.150245 1.091801 26 H 5.755899 3.324880 2.776928 3.427595 2.151601 27 H 4.830494 3.351628 2.722560 3.428405 3.900806 28 H 3.004553 3.894198 4.068634 2.142556 2.617380 29 H 3.052025 3.383897 5.170133 2.902923 4.290237 30 H 3.729179 2.128995 5.190711 2.143977 2.611431 31 H 2.008547 5.416308 7.109025 3.781399 5.162748 32 H 2.021008 4.290348 6.312833 2.111607 2.617611 33 H 2.039569 6.131076 8.267202 3.968279 4.819369 34 H 2.042329 6.525260 8.527124 4.470501 5.619195 35 H 4.906550 4.241993 5.163127 3.218050 1.947810 36 H 6.110806 4.758730 2.372439 4.275745 3.414446 37 H 4.144231 5.140529 5.734275 4.406352 5.562979 38 H 4.044179 2.308632 5.648812 3.183885 4.327899 39 H 7.727092 4.518291 1.950885 5.388129 4.409095 40 H 7.156920 2.573473 3.983365 5.046765 5.055750 41 C 8.200033 3.607727 4.241066 6.038909 5.924187 42 Cl 9.329461 4.837393 6.004945 7.306983 7.266287 43 Cl 8.624717 4.278482 4.195251 6.615727 6.692779 44 Cl 8.745196 4.310212 3.898186 6.381260 5.832918 6 7 8 9 10 6 C 0.000000 7 C 1.541764 0.000000 8 C 2.444087 1.534215 0.000000 9 C 2.891680 2.504223 1.529982 0.000000 10 C 4.332411 3.867931 2.538177 1.516882 0.000000 11 C 2.826899 3.521831 2.897148 2.541583 3.149212 12 N 5.077988 4.927003 3.794468 2.423874 1.465285 13 N 3.777096 4.288352 3.759254 2.425916 2.853345 14 N 6.057726 6.379093 5.587711 4.104017 3.687261 15 O 1.409240 2.404540 2.792346 3.438286 4.619292 16 O 2.771881 2.394937 1.407597 2.426243 3.047881 17 O 3.523477 4.017339 3.524437 4.117613 4.636858 18 O 2.470320 3.794260 4.204917 3.697583 4.891208 19 O 2.435139 1.414950 2.402684 2.829117 4.172581 20 O 5.163791 4.326878 3.061042 2.380436 1.398892 21 O 4.154621 4.573972 3.551896 3.038463 2.927548 22 O 3.046114 2.421990 3.768291 4.918598 6.232410 23 H 2.757315 2.168407 2.790766 4.215136 5.282133 24 H 3.470753 2.137223 2.701896 4.095399 5.069424 25 H 2.153234 2.673528 3.207700 2.626811 4.009999 26 H 1.092957 2.177217 3.416901 3.892919 5.372540 27 H 3.414172 2.165349 1.091320 2.155339 2.703040 28 H 3.197435 2.657139 2.142573 1.091821 2.103943 29 H 4.583012 4.186256 2.711995 2.159081 1.088118 30 H 3.088968 4.155538 3.833678 3.465651 4.149098 31 H 6.065224 5.831246 4.616967 3.335251 2.110567 32 H 4.071503 4.856847 4.553523 3.329691 3.858363 33 H 6.254218 6.778798 6.156838 4.700496 4.516257 34 H 6.904167 7.084620 6.171871 4.692420 3.993650 35 H 2.722699 4.069773 4.768639 4.386629 5.679977 36 H 2.771578 1.921926 3.201059 3.770321 5.129315 37 H 5.792693 4.900718 3.518408 3.102618 1.940101 38 H 4.461223 4.859005 3.840750 3.678176 3.564966 39 H 2.981870 2.835987 4.199475 5.307956 6.668614 40 H 3.948091 4.322181 4.304444 5.332982 6.065994 41 C 4.666772 4.910344 5.048822 6.223486 6.984777 42 Cl 6.153859 6.589835 6.633972 7.672329 8.308921 43 Cl 5.395384 5.118978 5.029839 6.390566 6.949040 44 Cl 4.417290 4.765548 5.424294 6.625537 7.679344 11 12 13 14 15 11 C 0.000000 12 N 3.508967 0.000000 13 N 2.466056 2.303774 0.000000 14 N 4.353199 2.301665 2.301011 0.000000 15 O 2.396590 5.411228 4.210763 6.430399 0.000000 16 O 2.444068 4.250427 4.166912 5.978014 2.355458 17 O 2.364607 5.429942 4.818913 6.606777 2.268523 18 O 2.848288 4.918443 2.767586 4.878180 2.964810 19 O 4.472759 5.076910 4.494695 6.412412 3.649493 20 O 4.476796 2.318212 4.012518 4.535352 5.610774 21 O 1.407085 3.102811 2.855608 4.042489 3.642906 22 O 5.599449 7.341516 6.567520 8.729031 3.625190 23 H 4.411866 6.515955 6.000524 8.106981 2.567797 24 H 5.237695 6.393175 6.261398 8.188461 3.860635 25 H 3.415190 4.266357 2.711392 4.774007 3.366378 26 H 3.783829 6.062577 4.579758 6.865493 2.023036 27 H 3.874330 4.110062 4.564898 6.140504 3.770590 28 H 3.466171 2.732820 2.692019 4.205741 4.092733 29 H 2.963627 2.085576 3.382695 4.191924 4.537985 30 H 1.092449 4.279038 2.757805 4.615569 2.551311 31 H 4.388608 1.005320 3.199023 2.478614 6.358162 32 H 2.891470 3.210502 1.006932 2.502556 4.489635 33 H 4.628351 3.215458 2.525737 1.002524 6.631032 34 H 5.136607 2.528493 3.214879 1.002527 7.266512 35 H 3.743215 5.741135 3.594118 5.634423 3.377637 36 H 5.194037 6.027962 5.306354 7.273937 3.990367 37 H 4.913661 2.861349 4.742122 5.118119 6.071366 38 H 1.884057 3.939993 3.790651 4.971729 3.668133 39 H 5.564287 7.711901 6.711124 8.952817 3.354903 40 H 3.994513 7.048048 6.356108 8.323715 2.649130 41 C 5.068168 8.045740 7.387204 9.389367 3.483046 42 Cl 6.111821 9.248164 8.536450 10.418917 4.845318 43 Cl 5.793254 8.198656 8.003794 9.880480 4.437860 44 Cl 5.703818 8.724847 7.755942 9.943953 3.548871 16 17 18 19 20 16 O 0.000000 17 O 2.254272 0.000000 18 O 4.447406 4.503260 0.000000 19 O 3.624329 5.368351 4.161644 0.000000 20 O 3.829654 5.730139 5.996405 4.336555 0.000000 21 O 2.933009 2.760047 4.093079 5.488660 4.280189 22 O 4.239061 5.377688 5.336501 2.756074 6.499209 23 H 2.613713 3.601470 5.171100 3.344519 5.729779 24 H 3.225349 4.949830 5.884147 2.656608 5.087530 25 H 4.079795 5.122664 2.062266 2.433728 4.737388 26 H 3.762580 4.289617 2.690533 2.739374 6.134705 27 H 2.024074 4.277180 5.252857 2.696555 2.717700 28 H 3.344728 5.115394 3.896421 2.392807 2.469009 29 H 2.698312 4.040562 5.253777 4.789032 2.058261 30 H 3.361758 2.664732 2.416976 5.075934 5.496030 31 H 5.024798 6.186576 5.887236 5.936390 2.534124 32 H 4.888845 5.219840 2.409006 5.037576 5.008817 33 H 6.514791 6.926036 4.696182 6.802019 5.435975 34 H 6.573366 7.295556 5.862479 7.072355 4.627928 35 H 5.101492 5.174481 0.956801 4.275117 6.690474 36 H 4.289306 5.886112 4.564889 0.961786 5.256803 37 H 4.039267 5.879325 6.742366 5.052158 0.956310 38 H 2.885122 2.192901 4.668150 5.939770 4.823978 39 H 4.446114 5.178110 5.135630 3.372247 7.099281 40 H 3.141376 1.865446 5.449003 5.726345 6.959510 41 C 3.972114 2.949771 6.333823 6.273168 7.769593 42 Cl 5.428170 3.848913 7.433640 7.967977 9.194756 43 Cl 4.016717 3.747087 7.397216 6.407152 7.461679 44 Cl 4.716973 4.070579 6.169510 5.948898 8.412821 21 22 23 24 25 21 O 0.000000 22 O 6.739091 0.000000 23 H 5.334019 2.082864 0.000000 24 H 6.049551 2.023796 1.768754 0.000000 25 H 4.556054 4.434407 4.656127 4.733230 0.000000 26 H 5.157851 2.735438 3.053983 3.792572 2.510723 27 H 4.294737 4.006095 3.089383 2.448879 4.037439 28 H 4.043434 4.919767 4.662743 4.220680 2.308844 29 H 2.398401 6.471856 5.191114 5.202790 4.692273 30 H 2.056605 6.006339 4.948587 5.964823 3.643814 31 H 3.755311 8.230073 7.358092 7.149754 5.230068 32 H 3.396048 6.979462 6.532176 6.926612 2.894123 33 H 4.465370 9.046177 8.516955 8.710826 4.881063 34 H 4.636687 9.465693 8.799518 8.771942 5.623408 35 H 5.030177 5.233980 5.400511 6.087872 2.267722 36 H 6.299472 2.208941 3.399160 2.675235 2.958471 37 H 4.512374 6.979850 6.015466 5.383038 5.595434 38 H 0.965832 6.838572 5.215657 6.102575 5.234348 39 H 6.776882 0.957185 2.199379 2.782271 4.595401 40 H 4.604856 4.786245 2.979081 4.645524 5.974151 41 C 5.685441 4.864380 3.168083 4.829525 6.778382 42 Cl 6.542861 6.558306 4.937561 6.596167 8.211436 43 Cl 6.202228 5.000791 3.165794 4.378925 7.418799 44 Cl 6.642459 3.983281 3.006125 4.648641 6.550184 26 27 28 29 30 26 H 0.000000 27 H 4.285147 0.000000 28 H 4.017671 2.520209 0.000000 29 H 5.670012 2.869261 3.016935 0.000000 30 H 3.828236 4.866307 4.257120 4.004739 0.000000 31 H 7.057752 4.775851 3.574300 2.538748 5.146283 32 H 4.706285 5.436116 3.512250 4.334329 2.792673 33 H 6.957639 6.817003 4.770889 5.003232 4.660408 34 H 7.749624 6.592114 4.759990 4.467253 5.484249 35 H 2.550552 5.782517 4.428314 6.101927 3.286740 36 H 2.705684 3.442778 3.333903 5.711740 5.692678 37 H 6.794995 3.015898 3.359624 2.122781 5.970206 38 H 5.436119 4.523515 4.742763 2.817860 2.408171 39 H 2.454455 4.612296 5.409592 6.839924 5.813799 40 H 4.363723 4.900840 6.192546 5.537804 4.166456 41 C 4.914566 5.517284 7.021885 6.462581 5.230240 42 Cl 6.362617 7.139091 8.547807 7.664309 6.077208 43 Cl 5.777019 5.143377 7.160737 6.367158 6.243859 44 Cl 4.261879 5.944176 7.219067 7.380735 5.739880 31 32 33 34 35 31 H 0.000000 32 H 4.018788 0.000000 33 H 3.477072 2.308567 0.000000 34 H 2.288972 3.501816 1.717502 0.000000 35 H 6.711549 3.170201 5.382667 6.618515 0.000000 36 H 6.892053 5.749827 7.600870 7.961380 4.490060 37 H 2.850439 5.746136 6.061390 5.102979 7.473387 38 H 4.516709 4.285569 5.383790 5.518292 5.566278 39 H 8.640097 7.016481 9.189336 9.748794 4.960888 40 H 7.837263 6.713104 8.618380 9.044247 5.871243 41 C 8.827687 7.744438 9.690965 10.106026 6.653629 42 Cl 9.982411 8.794649 10.653040 11.129758 7.762513 43 Cl 8.876482 8.545302 10.339621 10.481595 7.778278 44 Cl 9.602312 8.005964 10.155117 10.745254 6.233104 36 37 38 39 40 36 H 0.000000 37 H 5.945442 0.000000 38 H 6.698051 4.913588 0.000000 39 H 2.856420 7.586885 6.820012 0.000000 40 H 5.978776 7.084426 4.038182 4.412401 0.000000 41 C 6.393262 7.855561 5.095059 4.430513 1.098612 42 Cl 8.101050 9.217095 5.805433 6.026974 2.355862 43 Cl 6.553491 7.380634 5.592904 4.855887 2.354279 44 Cl 5.811252 8.654127 6.244290 3.308524 2.383829 41 42 43 44 41 C 0.000000 42 Cl 1.771923 0.000000 43 Cl 1.772457 2.904712 0.000000 44 Cl 1.774612 2.902350 2.925040 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.394057 -0.978283 0.255080 2 6 0 -0.199712 -0.864506 0.191266 3 6 0 -1.112501 2.423691 -0.696416 4 6 0 2.155993 -0.125794 0.690889 5 6 0 1.602646 0.930975 1.651709 6 6 0 0.183139 1.295950 1.180357 7 6 0 0.259425 1.964797 -0.206675 8 6 0 0.836534 0.892544 -1.139966 9 6 0 2.251383 0.525488 -0.687949 10 6 0 2.980515 -0.349965 -1.689388 11 6 0 1.184389 -1.306261 0.714143 12 7 0 4.186342 -0.887729 -1.053895 13 7 0 3.490152 -0.527647 1.112447 14 7 0 5.532994 -1.506070 0.707310 15 8 0 -0.662221 0.171084 1.102895 16 8 0 -0.012313 -0.230208 -1.125280 17 8 0 -1.037451 -1.825582 0.093577 18 8 0 1.641407 0.389609 2.956442 19 8 0 1.135602 3.075555 -0.181891 20 8 0 3.376746 0.426800 -2.783252 21 8 0 1.661143 -2.386328 -0.051395 22 8 0 -1.571638 3.525464 0.071829 23 1 0 -1.824087 1.601550 -0.685237 24 1 0 -1.008030 2.778846 -1.722790 25 1 0 2.229029 1.823462 1.595667 26 1 0 -0.257094 1.982119 1.908315 27 1 0 0.867522 1.267458 -2.164397 28 1 0 2.835202 1.443869 -0.599607 29 1 0 2.354175 -1.181507 -2.005990 30 1 0 1.038408 -1.616827 1.751295 31 1 0 4.868225 -1.293736 -1.671034 32 1 0 3.636623 -0.654379 2.100575 33 1 0 5.698416 -1.608606 1.690762 34 1 0 6.258019 -1.793913 0.077591 35 1 0 1.438284 1.080128 3.586833 36 1 0 0.616398 3.823301 0.128488 37 1 0 3.178877 -0.039773 -3.594230 38 1 0 0.856529 -2.856371 -0.305337 39 1 0 -2.085782 3.194672 0.808331 40 1 0 -2.760295 -1.110618 0.116377 41 6 0 -3.797769 -0.797506 -0.064061 42 17 0 -4.861937 -2.138671 0.392594 43 17 0 -3.967050 -0.448255 -1.793504 44 17 0 -4.176049 0.632367 0.916558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004230 0.1071336 0.1000694 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3392.2639230950 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3392.2183507980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68934 LenP2D= 141499. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.52D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999551 0.029799 -0.001383 0.002848 Ang= 3.43 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2933 2841. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1826 117. Error on total polarization charges = 0.01140 SCF Done: E(RwB97XD) = -2614.94046255 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68934 LenP2D= 141499. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321866 -0.000154124 0.000068451 2 6 0.001425386 0.001583043 -0.003408064 3 6 -0.000377585 -0.000694748 0.000040451 4 6 0.000295634 0.000040462 0.000013229 5 6 0.000090268 0.000057652 -0.000207497 6 6 0.000012781 0.000211883 -0.000357780 7 6 -0.000446209 0.000315194 -0.000331684 8 6 0.000174096 0.000300009 -0.000539684 9 6 0.000077203 -0.000260895 0.000302029 10 6 0.000275686 0.000114545 0.000123532 11 6 0.000247888 -0.000088442 0.000149858 12 7 -0.000179627 0.000046799 -0.000177472 13 7 -0.000171942 0.000095474 -0.000060693 14 7 -0.000204795 0.000019637 -0.000082889 15 8 0.000984919 -0.000019256 0.002487778 16 8 -0.000305514 -0.001618299 0.000814277 17 8 -0.002417888 0.000148865 0.001056483 18 8 -0.000086136 0.000167440 0.000050387 19 8 0.001229645 -0.000745421 -0.000179808 20 8 -0.000083080 -0.000035003 -0.000011165 21 8 -0.000523266 0.000089522 0.000212500 22 8 -0.000191539 0.000223380 -0.000145199 23 1 -0.000330230 0.000498264 0.000278091 24 1 -0.000150834 -0.000172345 0.000133394 25 1 -0.000122291 0.000209048 -0.000111150 26 1 0.000022371 0.000178417 0.000015074 27 1 0.000073285 -0.000099710 0.000116005 28 1 -0.000308294 0.000164411 -0.000145988 29 1 -0.000018485 0.000119464 -0.000088372 30 1 -0.000160229 -0.000076283 0.000208478 31 1 -0.000070565 0.000040126 0.000036132 32 1 -0.000119976 -0.000020668 0.000022322 33 1 0.000103117 -0.000003303 -0.000017209 34 1 0.000076887 -0.000029401 0.000002160 35 1 0.000046937 0.000008576 0.000095144 36 1 -0.000006850 0.000178739 0.000048962 37 1 -0.000028309 0.000029833 -0.000084317 38 1 0.000408572 -0.000162121 -0.000385776 39 1 -0.000107750 -0.000047952 0.000006426 40 1 -0.000606655 -0.001443626 0.000725171 41 6 0.000714732 0.001592423 -0.001216574 42 17 -0.000170165 0.000766118 -0.000463775 43 17 0.000918336 -0.000097865 0.001527238 44 17 -0.000311396 -0.001429861 -0.000518477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408064 RMS 0.000639177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967440 RMS 0.000397850 Search for a local minimum. Step number 24 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 DE= 2.24D-04 DEPred=-3.47D-05 R=-6.44D+00 Trust test=-6.44D+00 RLast= 1.53D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00131 0.00401 0.00440 0.00917 0.01043 Eigenvalues --- 0.01131 0.01267 0.01366 0.01493 0.01505 Eigenvalues --- 0.01527 0.01560 0.01680 0.01707 0.01872 Eigenvalues --- 0.01926 0.02034 0.02350 0.02557 0.02578 Eigenvalues --- 0.02650 0.02993 0.03225 0.03286 0.03578 Eigenvalues --- 0.03921 0.04318 0.04613 0.04804 0.04938 Eigenvalues --- 0.05040 0.05096 0.05277 0.05399 0.05537 Eigenvalues --- 0.05631 0.05663 0.05918 0.05955 0.06009 Eigenvalues --- 0.06164 0.06459 0.06626 0.06844 0.07111 Eigenvalues --- 0.07608 0.07768 0.07976 0.08638 0.08933 Eigenvalues --- 0.09915 0.10440 0.10726 0.11483 0.11671 Eigenvalues --- 0.11989 0.12944 0.13520 0.13865 0.14367 Eigenvalues --- 0.14465 0.15360 0.15499 0.15885 0.15949 Eigenvalues --- 0.15980 0.16001 0.16003 0.16007 0.16036 Eigenvalues --- 0.16281 0.17002 0.18051 0.18239 0.20974 Eigenvalues --- 0.22017 0.22210 0.23149 0.24030 0.24870 Eigenvalues --- 0.25017 0.25873 0.26498 0.26537 0.26841 Eigenvalues --- 0.27860 0.28663 0.29291 0.29481 0.29730 Eigenvalues --- 0.29799 0.30556 0.31846 0.32155 0.33000 Eigenvalues --- 0.34130 0.34374 0.34533 0.34575 0.34616 Eigenvalues --- 0.34692 0.34730 0.35249 0.35592 0.36933 Eigenvalues --- 0.39096 0.40892 0.42279 0.43322 0.43373 Eigenvalues --- 0.44461 0.45697 0.46442 0.46752 0.47096 Eigenvalues --- 0.47287 0.47306 0.53831 0.54995 0.55363 Eigenvalues --- 0.56135 0.56209 0.56287 0.58392 0.59155 Eigenvalues --- 0.74987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-4.56547707D-04. EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27656 0.44547 0.01828 0.25969 Iteration 1 RMS(Cart)= 0.06018776 RMS(Int)= 0.00271683 Iteration 2 RMS(Cart)= 0.00473479 RMS(Int)= 0.00036683 Iteration 3 RMS(Cart)= 0.00002157 RMS(Int)= 0.00036670 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00036670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51039 -0.00013 -0.00015 -0.00020 -0.00034 2.51005 R2 2.50358 -0.00008 0.00010 0.00125 0.00136 2.50494 R3 2.52139 -0.00001 0.00007 0.00014 0.00021 2.52159 R4 2.91795 -0.00016 -0.00014 -0.00147 -0.00159 2.91636 R5 2.74981 0.00151 0.00485 0.00824 0.01313 2.76294 R6 2.78422 0.00080 0.00446 0.00342 0.00790 2.79212 R7 2.41635 -0.00138 -0.00329 -0.00380 -0.00707 2.40928 R8 2.88616 -0.00115 -0.00122 -0.00042 -0.00166 2.88450 R9 2.68242 -0.00029 0.00014 0.00277 0.00291 2.68533 R10 2.05485 0.00005 0.00009 -0.00261 -0.00252 2.05233 R11 2.06187 0.00011 -0.00006 -0.00002 -0.00008 2.06179 R12 2.89451 0.00027 -0.00009 -0.00230 -0.00241 2.89210 R13 2.88730 0.00020 -0.00023 0.00292 0.00265 2.88995 R14 2.88953 -0.00016 -0.00025 0.00172 0.00147 2.89099 R15 2.75095 0.00013 0.00024 0.00106 0.00130 2.75225 R16 2.90943 0.00018 0.00000 0.00070 0.00068 2.91011 R17 2.67041 0.00022 0.00033 0.00063 0.00096 2.67137 R18 2.06320 -0.00022 -0.00029 0.00051 0.00022 2.06343 R19 2.91351 0.00062 0.00067 0.00082 0.00144 2.91495 R20 2.66308 -0.00064 -0.00157 0.00003 -0.00154 2.66154 R21 2.06539 0.00009 0.00023 0.00061 0.00084 2.06623 R22 2.89925 -0.00007 -0.00018 -0.00397 -0.00411 2.89514 R23 2.67387 0.00015 -0.00005 -0.00194 -0.00199 2.67188 R24 2.89125 0.00008 0.00046 -0.00067 -0.00019 2.89106 R25 2.65997 -0.00064 -0.00132 0.00197 0.00066 2.66063 R26 2.06230 0.00006 0.00017 0.00000 0.00017 2.06247 R27 2.86649 -0.00001 -0.00009 0.00107 0.00098 2.86747 R28 2.06324 -0.00022 -0.00037 -0.00002 -0.00038 2.06286 R29 2.76899 -0.00000 0.00009 0.00044 0.00054 2.76953 R30 2.64352 -0.00000 -0.00019 0.00009 -0.00010 2.64343 R31 2.05625 0.00012 0.00020 -0.00089 -0.00070 2.05555 R32 2.65900 0.00021 0.00066 0.00170 0.00235 2.66136 R33 2.06443 0.00000 -0.00010 0.00009 -0.00001 2.06442 R34 1.89978 0.00002 -0.00000 -0.00002 -0.00002 1.89976 R35 1.90282 0.00002 0.00001 -0.00016 -0.00015 1.90267 R36 1.89450 -0.00003 -0.00002 0.00009 0.00007 1.89456 R37 1.89450 -0.00004 -0.00006 -0.00003 -0.00009 1.89442 R38 3.52518 0.00046 0.04643 -0.03276 0.01367 3.53885 R39 1.80809 0.00010 0.00015 0.00006 0.00021 1.80830 R40 1.81751 0.00002 0.00029 0.00090 0.00119 1.81871 R41 1.80716 0.00007 0.00006 0.00006 0.00012 1.80729 R42 1.82516 0.00044 0.00054 0.00108 0.00162 1.82678 R43 1.80882 -0.00007 0.00000 -0.00040 -0.00040 1.80842 R44 2.07608 0.00133 0.00064 0.00508 0.00569 2.08177 R45 3.34845 0.00088 0.00257 0.00622 0.00879 3.35724 R46 3.34946 -0.00054 0.00050 0.00113 0.00164 3.35109 R47 3.35353 -0.00073 -0.00138 -0.00832 -0.00970 3.34383 A1 2.10342 0.00019 -0.00004 0.00184 0.00177 2.10519 A2 2.08795 -0.00014 -0.00006 0.00118 0.00112 2.08907 A3 2.09163 -0.00006 0.00010 -0.00316 -0.00305 2.08858 A4 1.85081 -0.00026 -0.00208 -0.00569 -0.00776 1.84305 A5 1.88782 -0.00023 -0.00144 0.00234 0.00086 1.88868 A6 1.98025 -0.00055 0.00056 -0.01023 -0.00967 1.97058 A7 1.86905 -0.00022 0.00038 -0.00416 -0.00380 1.86526 A8 1.95469 0.00078 0.00140 0.01270 0.01405 1.96874 A9 1.91628 0.00045 0.00100 0.00474 0.00578 1.92206 A10 1.92860 -0.00008 -0.00062 -0.00319 -0.00383 1.92477 A11 1.93624 -0.00051 -0.00164 -0.00330 -0.00496 1.93128 A12 1.88960 0.00000 0.00088 0.00473 0.00562 1.89522 A13 1.94939 0.00012 -0.00045 -0.00442 -0.00491 1.94448 A14 1.86234 0.00016 0.00061 0.00261 0.00323 1.86557 A15 1.89487 0.00034 0.00139 0.00428 0.00568 1.90055 A16 1.86979 0.00002 -0.00031 -0.00083 -0.00111 1.86867 A17 1.86873 0.00010 0.00096 -0.01146 -0.01050 1.85823 A18 1.91760 0.00008 0.00066 -0.00014 0.00050 1.91809 A19 1.96327 -0.00005 0.00024 0.01206 0.01227 1.97554 A20 1.89841 -0.00002 -0.00022 -0.00113 -0.00136 1.89705 A21 1.94425 -0.00012 -0.00125 0.00116 -0.00011 1.94414 A22 1.88030 -0.00005 0.00008 -0.00037 -0.00030 1.88000 A23 1.88069 0.00013 0.00058 -0.00230 -0.00171 1.87898 A24 1.90130 -0.00010 -0.00006 -0.00055 -0.00060 1.90070 A25 1.98098 -0.00002 0.00006 -0.00048 -0.00042 1.98056 A26 1.89596 0.00011 0.00025 0.00073 0.00098 1.89695 A27 1.92284 -0.00007 -0.00089 0.00284 0.00195 1.92479 A28 1.90990 0.00002 0.00259 -0.00147 0.00113 1.91104 A29 1.96133 -0.00004 -0.00016 0.00100 0.00081 1.96214 A30 1.89261 0.00012 -0.00038 -0.00117 -0.00155 1.89106 A31 1.90340 0.00007 -0.00244 0.00234 -0.00008 1.90332 A32 1.92493 0.00009 0.00089 0.00016 0.00105 1.92597 A33 1.87141 -0.00027 -0.00053 -0.00086 -0.00138 1.87003 A34 1.95452 0.00002 -0.00274 -0.00202 -0.00480 1.94972 A35 1.93138 -0.00018 -0.00315 0.00403 0.00093 1.93231 A36 1.90285 -0.00038 -0.00227 -0.00252 -0.00480 1.89805 A37 1.83660 0.00007 0.00073 0.00106 0.00180 1.83840 A38 1.93418 0.00025 0.00358 0.00312 0.00673 1.94090 A39 1.90326 0.00025 0.00412 -0.00354 0.00056 1.90382 A40 1.91325 0.00005 0.00403 -0.00947 -0.00544 1.90781 A41 1.90104 0.00014 -0.00271 0.00633 0.00362 1.90466 A42 1.91943 -0.00008 -0.00059 -0.00282 -0.00341 1.91602 A43 1.94252 -0.00018 -0.00109 0.00237 0.00125 1.94378 A44 1.91080 0.00017 -0.00021 0.00028 0.00005 1.91085 A45 1.87647 -0.00010 0.00046 0.00354 0.00402 1.88050 A46 1.88720 0.00006 -0.00011 -0.00133 -0.00149 1.88571 A47 1.96036 -0.00006 -0.00151 0.00613 0.00463 1.96499 A48 1.89538 -0.00006 0.00065 -0.00482 -0.00416 1.89122 A49 1.96917 -0.00016 -0.00175 0.00164 -0.00008 1.96909 A50 1.89293 0.00014 0.00205 0.00092 0.00297 1.89590 A51 1.85652 0.00008 0.00090 -0.00295 -0.00206 1.85445 A52 1.89763 0.00005 0.00036 0.00071 0.00104 1.89867 A53 1.90914 0.00015 0.00065 0.00122 0.00188 1.91102 A54 1.93527 -0.00007 -0.00033 -0.00209 -0.00241 1.93286 A55 1.88581 -0.00009 -0.00005 -0.00048 -0.00052 1.88529 A56 1.89591 -0.00002 -0.00012 -0.00208 -0.00220 1.89372 A57 1.93892 -0.00002 -0.00049 0.00269 0.00220 1.94112 A58 1.92150 0.00017 0.00062 0.00273 0.00327 1.92477 A59 1.91674 -0.00020 -0.00140 0.00091 -0.00059 1.91615 A60 1.85776 0.00007 0.00079 -0.00057 0.00026 1.85801 A61 1.94875 -0.00002 0.00069 0.01241 0.01313 1.96188 A62 1.89528 -0.00008 -0.00071 -0.00761 -0.00831 1.88697 A63 1.92153 0.00007 0.00003 -0.00865 -0.00860 1.91293 A64 2.19079 -0.00007 -0.00052 -0.00098 -0.00158 2.18921 A65 2.06155 -0.00005 -0.00016 0.00010 -0.00011 2.06145 A66 2.02657 0.00012 0.00028 -0.00044 -0.00019 2.02637 A67 2.13150 -0.00012 -0.00076 0.00146 0.00066 2.13217 A68 2.08634 -0.00007 -0.00040 -0.00255 -0.00292 2.08342 A69 2.04006 0.00018 0.00037 0.00207 0.00247 2.04253 A70 2.11040 -0.00009 -0.00043 -0.00210 -0.00258 2.10782 A71 2.11531 -0.00001 0.00032 0.00159 0.00185 2.11717 A72 2.05724 0.00010 0.00018 0.00084 0.00096 2.05820 A73 1.99527 0.00002 0.00025 -0.00108 -0.00082 1.99444 A74 2.01465 0.00026 0.00033 0.00302 0.00334 2.01799 A75 1.89238 -0.00177 -0.02432 -0.07988 -0.10415 1.78824 A76 1.90288 -0.00001 -0.00015 0.00000 -0.00015 1.90273 A77 1.85635 -0.00014 -0.00137 -0.00403 -0.00540 1.85095 A78 1.91092 -0.00010 -0.00010 -0.00111 -0.00121 1.90971 A79 1.80734 -0.00022 -0.00058 0.00142 0.00085 1.80819 A80 1.89857 -0.00011 -0.00050 0.00356 0.00307 1.90164 A81 1.88504 0.00035 0.00003 0.00601 0.00738 1.89243 A82 1.88242 0.00085 0.00044 0.00647 0.00533 1.88776 A83 1.91791 -0.00056 -0.00436 -0.00645 -0.01046 1.90745 A84 1.92117 0.00109 0.00571 0.00408 0.00895 1.93012 A85 1.91711 0.00130 0.00511 0.01594 0.02342 1.94053 A86 1.93912 -0.00297 -0.00692 -0.02545 -0.03444 1.90468 A87 3.20155 0.00096 0.02763 0.02236 0.04868 3.25022 A88 2.94666 0.00197 0.05065 -0.16175 -0.11212 2.83454 D1 -0.03617 0.00010 -0.00252 -0.01927 -0.02180 -0.05797 D2 -3.07439 0.00009 0.00214 -0.00333 -0.00120 -3.07559 D3 3.12616 0.00001 -0.00283 -0.01115 -0.01396 3.11220 D4 0.08794 0.00001 0.00183 0.00479 0.00664 0.09458 D5 0.18214 -0.00004 0.00336 0.01569 0.01905 0.20119 D6 3.07653 -0.00007 -0.00029 0.02070 0.02041 3.09694 D7 -2.98024 0.00004 0.00366 0.00760 0.01127 -2.96897 D8 -0.08585 0.00001 0.00001 0.01261 0.01263 -0.07322 D9 -3.10981 0.00004 0.00322 0.01157 0.01480 -3.09501 D10 0.05543 0.00007 -0.00025 -0.00531 -0.00556 0.04987 D11 0.05238 -0.00005 0.00292 0.01958 0.02250 0.07488 D12 -3.06556 -0.00001 -0.00055 0.00269 0.00214 -3.06341 D13 -1.07058 0.00024 0.00022 -0.00939 -0.00915 -1.07973 D14 3.06000 0.00029 -0.00012 -0.02746 -0.02757 3.03243 D15 0.98037 0.00027 0.00014 -0.01732 -0.01716 0.96321 D16 0.92942 -0.00025 -0.00103 -0.01589 -0.01692 0.91251 D17 -1.22319 -0.00021 -0.00137 -0.03397 -0.03533 -1.25851 D18 2.98037 -0.00022 -0.00111 -0.02382 -0.02492 2.95545 D19 3.05990 -0.00021 -0.00042 -0.01491 -0.01530 3.04459 D20 0.90728 -0.00017 -0.00076 -0.03299 -0.03372 0.87357 D21 -1.17234 -0.00018 -0.00050 -0.02284 -0.02331 -1.19565 D22 1.04205 -0.00001 0.00128 -0.00513 -0.00386 1.03820 D23 -0.97076 0.00048 0.00374 -0.00318 0.00055 -0.97021 D24 -3.07242 -0.00039 0.00142 -0.01385 -0.01254 -3.08496 D25 -1.02874 0.00004 -0.00044 0.00375 0.00331 -1.02542 D26 0.95921 -0.00048 -0.00336 -0.00377 -0.00711 0.95210 D27 3.08518 0.00060 -0.00083 0.01186 0.01104 3.09622 D28 2.75944 -0.00011 -0.01217 -0.07708 -0.08915 2.67029 D29 0.66479 0.00004 -0.01087 -0.07166 -0.08231 0.58248 D30 -1.40917 -0.00047 -0.01291 -0.07762 -0.09048 -1.49966 D31 1.22144 -0.00012 -0.00160 0.02467 0.02310 1.24454 D32 -3.01858 -0.00013 -0.00442 0.02733 0.02292 -2.99566 D33 -0.92536 -0.00017 -0.00271 0.02385 0.02115 -0.90422 D34 -0.95049 0.00015 0.00059 0.03503 0.03561 -0.91487 D35 1.09268 0.00013 -0.00223 0.03768 0.03543 1.12811 D36 -3.09729 0.00009 -0.00053 0.03420 0.03366 -3.06363 D37 -3.02803 0.00004 -0.00069 0.02880 0.02812 -2.99991 D38 -0.98486 0.00002 -0.00351 0.03146 0.02794 -0.95692 D39 1.10835 -0.00002 -0.00181 0.02798 0.02617 1.13452 D40 -1.59243 0.00027 0.00513 0.01123 0.01635 -1.57608 D41 0.57195 -0.00037 0.00224 0.00145 0.00370 0.57566 D42 2.64019 0.00022 0.00405 0.00577 0.00982 2.65001 D43 1.10417 0.00001 0.00183 -0.00313 -0.00130 1.10287 D44 -3.03540 0.00003 0.00229 -0.00527 -0.00298 -3.03838 D45 -0.94948 -0.00003 0.00152 -0.00350 -0.00197 -0.95145 D46 -1.00568 0.00000 0.00120 -0.01067 -0.00946 -1.01514 D47 1.13794 0.00002 0.00166 -0.01281 -0.01114 1.12680 D48 -3.05933 -0.00004 0.00089 -0.01103 -0.01013 -3.06946 D49 -3.11957 0.00004 0.00175 -0.00503 -0.00329 -3.12286 D50 -0.97595 0.00005 0.00221 -0.00717 -0.00497 -0.98092 D51 1.10997 -0.00001 0.00144 -0.00539 -0.00396 1.10600 D52 -1.10744 -0.00007 -0.00024 -0.00709 -0.00733 -1.11477 D53 2.99154 0.00012 0.00312 -0.01244 -0.00934 2.98221 D54 0.94320 0.00010 0.00249 -0.00936 -0.00688 0.93632 D55 0.94139 0.00004 0.00086 -0.01482 -0.01396 0.92743 D56 -1.24280 0.00023 0.00422 -0.02017 -0.01597 -1.25877 D57 2.99204 0.00021 0.00359 -0.01708 -0.01350 2.97853 D58 3.10383 -0.00017 -0.00073 -0.00586 -0.00657 3.09726 D59 0.91963 0.00003 0.00263 -0.01121 -0.00858 0.91105 D60 -1.12871 0.00000 0.00200 -0.00813 -0.00612 -1.13483 D61 1.09697 0.00005 0.00005 0.01645 0.01650 1.11347 D62 -3.05242 -0.00009 -0.00083 0.02800 0.02719 -3.02522 D63 -0.93057 -0.00008 -0.00083 0.01999 0.01915 -0.91142 D64 -0.95249 -0.00001 -0.00030 0.01788 0.01763 -0.93486 D65 1.18130 -0.00015 -0.00117 0.02943 0.02833 1.20963 D66 -2.98003 -0.00014 -0.00118 0.02141 0.02028 -2.95976 D67 -3.08927 0.00015 0.00073 0.00972 0.01047 -3.07881 D68 -0.95548 0.00000 -0.00015 0.02127 0.02117 -0.93431 D69 1.16637 0.00002 -0.00015 0.01326 0.01312 1.17949 D70 -2.66132 -0.00006 -0.00358 0.00242 -0.00116 -2.66247 D71 0.72129 -0.00000 0.00008 -0.00185 -0.00177 0.71953 D72 -0.61969 -0.00001 -0.00371 0.00068 -0.00300 -0.62269 D73 2.76292 0.00005 -0.00005 -0.00358 -0.00361 2.75931 D74 1.55401 -0.00016 -0.00441 0.01602 0.01161 1.56562 D75 -1.34657 -0.00011 -0.00075 0.01175 0.01100 -1.33557 D76 -1.12879 0.00016 0.00110 0.00470 0.00579 -1.12300 D77 0.98842 0.00023 -0.00030 0.00731 0.00702 0.99544 D78 3.05396 -0.00004 -0.00130 0.00608 0.00479 3.05875 D79 3.07359 0.00004 0.00028 0.00811 0.00839 3.08198 D80 -1.09238 0.00012 -0.00111 0.01072 0.00961 -1.08277 D81 0.97316 -0.00015 -0.00211 0.00949 0.00738 0.98054 D82 0.92830 0.00007 0.00121 0.00424 0.00545 0.93375 D83 3.04552 0.00015 -0.00019 0.00685 0.00667 3.05219 D84 -1.17212 -0.00013 -0.00119 0.00562 0.00444 -1.16769 D85 2.97915 -0.00004 0.00006 0.00480 0.00487 2.98402 D86 -1.22344 -0.00004 0.00059 0.00250 0.00308 -1.22037 D87 0.90697 0.00004 0.00029 0.00522 0.00551 0.91248 D88 -3.08497 -0.00032 -0.01130 0.00993 -0.00135 -3.08632 D89 1.09889 -0.00015 -0.00645 0.00550 -0.00095 1.09794 D90 -0.95600 -0.00062 -0.01360 0.00750 -0.00611 -0.96210 D91 1.04634 -0.00033 -0.01119 0.00812 -0.00303 1.04331 D92 -1.05298 -0.00017 -0.00634 0.00369 -0.00263 -1.05562 D93 -3.10787 -0.00063 -0.01349 0.00569 -0.00779 -3.11566 D94 -1.00439 -0.00010 -0.00961 0.00768 -0.00191 -1.00630 D95 -3.10371 0.00006 -0.00476 0.00325 -0.00151 -3.10522 D96 1.12458 -0.00040 -0.01191 0.00525 -0.00667 1.11792 D97 -1.03976 -0.00021 -0.00150 0.00401 0.00252 -1.03723 D98 1.08117 -0.00016 -0.00002 0.00443 0.00443 1.08561 D99 -3.11775 -0.00016 -0.00060 0.00542 0.00484 -3.11291 D100 3.06874 0.00019 0.01154 -0.01158 -0.00000 3.06874 D101 -1.08522 0.00009 0.01099 -0.01058 0.00042 -1.08480 D102 0.96706 0.00001 0.00962 -0.00419 0.00545 0.97251 D103 -1.09992 0.00016 0.00699 -0.01117 -0.00418 -1.10409 D104 1.02931 0.00006 0.00644 -0.01016 -0.00375 1.02555 D105 3.08159 -0.00003 0.00507 -0.00377 0.00127 3.08286 D106 0.97577 0.00061 0.01369 -0.00871 0.00498 0.98076 D107 3.10500 0.00051 0.01314 -0.00771 0.00541 3.11040 D108 -1.12591 0.00043 0.01177 -0.00132 0.01043 -1.11547 D109 0.67731 0.00017 -0.00286 -0.00173 -0.00463 0.67269 D110 -1.48161 0.00025 -0.00022 0.00047 0.00026 -1.48135 D111 2.78782 -0.00013 -0.00559 -0.00050 -0.00607 2.78175 D112 1.13359 0.00001 -0.00305 0.01126 0.00819 1.14178 D113 -2.97063 -0.00013 -0.00628 0.01930 0.01300 -2.95763 D114 -0.91863 -0.00003 -0.00488 0.01721 0.01233 -0.90630 D115 -0.97063 -0.00009 -0.00162 0.00809 0.00646 -0.96417 D116 1.20834 -0.00022 -0.00485 0.01613 0.01127 1.21960 D117 -3.02285 -0.00013 -0.00345 0.01405 0.01060 -3.01225 D118 -3.04268 0.00004 -0.00139 0.00206 0.00067 -3.04201 D119 -0.86371 -0.00010 -0.00462 0.01010 0.00547 -0.85824 D120 1.18829 -0.00000 -0.00322 0.00802 0.00480 1.19309 D121 -1.04363 0.00004 -0.00087 0.00746 0.00660 -1.03703 D122 1.06776 0.00007 0.00167 0.00133 0.00300 1.07077 D123 -3.12292 0.00011 0.00106 0.00531 0.00636 -3.11655 D124 -0.78720 -0.00001 -0.00186 0.00688 0.00502 -0.78218 D125 -2.84286 -0.00001 -0.00237 0.00636 0.00397 -2.83889 D126 1.29605 -0.00005 -0.00199 0.00352 0.00152 1.29757 D127 -2.92572 0.00007 0.00075 0.00274 0.00351 -2.92221 D128 1.30181 0.00007 0.00023 0.00221 0.00246 1.30427 D129 -0.84247 0.00004 0.00062 -0.00063 0.00001 -0.84245 D130 1.28415 -0.00006 -0.00135 0.00258 0.00124 1.28539 D131 -0.77151 -0.00007 -0.00186 0.00206 0.00019 -0.77132 D132 -2.91578 -0.00010 -0.00147 -0.00078 -0.00226 -2.91804 D133 0.35564 -0.00005 0.00199 0.00645 0.00844 0.36408 D134 -2.88748 -0.00005 -0.00261 -0.00918 -0.01179 -2.89927 D135 2.42604 0.00012 0.00294 0.00803 0.01097 2.43701 D136 -0.81708 0.00011 -0.00166 -0.00760 -0.00926 -0.82634 D137 -1.75204 0.00002 0.00225 0.00979 0.01205 -1.73999 D138 1.28803 0.00002 -0.00235 -0.00583 -0.00817 1.27985 D139 -2.36010 0.00002 -0.00053 -0.00483 -0.00537 -2.36547 D140 1.86003 -0.00007 -0.00130 -0.00608 -0.00737 1.85266 D141 -0.21800 0.00003 -0.00083 -0.00483 -0.00566 -0.22366 D142 -0.55763 0.00024 0.01137 0.03335 0.04470 -0.51294 D143 -2.69416 0.00017 0.01109 0.02081 0.03189 -2.66227 D144 1.48243 0.00024 0.01152 0.02809 0.03963 1.52206 D145 -2.79095 0.00024 -0.00616 -0.11539 -0.11878 -2.90974 D146 1.47694 -0.00187 -0.02007 -0.08268 -0.10168 1.37526 D147 -0.64203 0.00076 -0.02930 -0.04748 -0.08012 -0.72215 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.646718 0.001800 NO RMS Displacement 0.061736 0.001200 NO Predicted change in Energy=-1.603572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085401 -0.142438 0.669893 2 6 0 0.736365 1.276552 -1.457681 3 6 0 3.344339 -0.807180 -0.318161 4 6 0 -0.751146 0.511046 0.429163 5 6 0 0.333558 0.920663 1.428089 6 6 0 1.692317 0.825548 0.709612 7 6 0 1.971875 -0.643011 0.329386 8 6 0 0.860076 -1.025893 -0.652678 9 6 0 -0.491966 -0.950012 0.059193 10 6 0 -1.620721 -1.553959 -0.755464 11 6 0 -0.627568 1.464805 -0.760588 12 7 0 -2.898314 -1.173292 -0.146577 13 7 0 -2.063008 0.608641 1.054197 14 7 0 -4.308798 0.120070 1.133498 15 8 0 1.741933 1.618925 -0.453039 16 8 0 0.905396 -0.159479 -1.761544 17 8 0 0.848199 1.966673 -2.523836 18 8 0 0.027248 2.223424 1.883434 19 8 0 1.899540 -1.487059 1.461401 20 8 0 -1.524810 -2.949142 -0.723484 21 8 0 -1.667812 1.295429 -1.694718 22 8 0 4.369683 -0.637401 0.650922 23 1 0 3.462643 -0.114315 -1.146074 24 1 0 3.430924 -1.827092 -0.695888 25 1 0 0.329341 0.217094 2.263108 26 1 0 2.466421 1.197018 1.386591 27 1 0 1.023004 -2.041610 -1.017303 28 1 0 -0.434210 -1.532906 0.980350 29 1 0 -1.600651 -1.181292 -1.777185 30 1 0 -0.641171 2.488135 -0.378427 31 1 0 -3.706710 -1.682088 -0.460056 32 1 0 -2.231326 1.408442 1.642192 33 1 0 -4.475515 0.916982 1.718531 34 1 0 -5.087616 -0.471076 0.912234 35 1 0 0.609096 2.444569 2.610224 36 1 0 2.766798 -1.449773 1.876997 37 1 0 -1.661557 -3.297506 -1.603593 38 1 0 -1.271325 1.577283 -2.530088 39 1 0 4.619167 0.285990 0.681015 40 1 0 2.698738 2.227394 -2.644071 41 6 0 3.723516 2.265689 -3.046489 42 17 0 3.794173 3.539652 -4.282713 43 17 0 4.097349 0.684959 -3.757974 44 17 0 4.857581 2.590823 -1.727686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.598478 0.000000 3 C 6.539089 3.527318 0.000000 4 C 2.435927 2.521679 4.366830 0.000000 5 C 3.659826 2.935401 3.885824 1.530432 0.000000 6 C 4.874953 2.411309 2.539940 2.479531 1.539962 7 C 5.093384 2.899106 1.526409 2.959163 2.517202 8 C 4.253995 2.442250 2.516207 2.475600 2.897567 9 C 2.784069 2.960961 3.857464 1.529294 2.460649 10 C 2.483812 3.749767 5.039914 2.534511 3.835475 11 C 3.266566 1.543273 4.597141 1.529849 2.451564 12 N 1.328264 4.575109 6.255733 2.789050 4.160435 13 N 1.325555 3.819964 5.755633 1.456425 2.445543 14 N 1.334369 5.788379 7.844591 3.647717 4.720085 15 O 5.259898 1.462085 2.910650 2.867249 2.451475 16 O 4.673183 1.477528 2.907114 2.827177 3.415767 17 O 5.488303 1.274936 4.334741 3.660186 4.120280 18 O 4.093723 3.544356 5.003466 2.377612 1.413630 19 O 5.223421 4.184682 2.390924 3.476215 2.872374 20 O 3.500647 4.848550 5.334875 3.728276 4.801894 21 O 3.109406 2.415908 5.606918 2.442622 3.727983 22 O 7.471521 4.616322 1.421013 5.252713 4.395663 23 H 6.795249 3.076395 1.086047 4.541857 4.181946 24 H 6.867744 4.180142 1.091053 4.921619 4.653506 25 H 3.785242 3.890037 4.099061 2.148770 1.091917 26 H 5.755913 3.330061 2.773757 3.426363 2.151093 27 H 4.830370 3.359508 2.720517 3.428691 3.902607 28 H 3.009751 3.899653 4.060817 2.140559 2.609586 29 H 3.044979 3.406570 5.169297 2.907514 4.293386 30 H 3.740742 2.128457 5.171752 2.138499 2.582744 31 H 2.008316 5.430444 7.106538 3.786279 5.163640 32 H 2.019911 4.293459 6.311893 2.113692 2.619618 33 H 2.038241 6.114025 8.262624 3.962093 4.817837 34 H 2.043427 6.526059 8.527877 4.472459 5.620691 35 H 4.909868 4.234184 5.160510 3.216489 1.948244 36 H 6.116736 4.761889 2.359067 4.279833 3.426535 37 H 4.141320 5.166559 5.736990 4.412031 5.564579 38 H 4.060566 2.295934 5.646471 3.188200 4.321339 39 H 7.716479 4.542179 1.954114 5.380924 4.396291 40 H 7.074937 2.482444 3.877538 4.928724 4.887137 41 C 8.122310 3.525021 4.126751 5.931402 5.772587 42 Cl 9.242005 4.738420 5.900422 7.213471 7.172742 43 Cl 8.478355 4.115525 3.824372 6.408609 6.412249 44 Cl 8.735563 4.334124 3.977824 6.358874 5.763257 6 7 8 9 10 6 C 0.000000 7 C 1.542527 0.000000 8 C 2.444646 1.532040 0.000000 9 C 2.889075 2.497552 1.529881 0.000000 10 C 4.334135 3.861797 2.538459 1.517401 0.000000 11 C 2.819930 3.519664 2.903155 2.553776 3.177942 12 N 5.079599 4.922041 3.795176 2.425430 1.465570 13 N 3.777334 4.286288 3.758928 2.426439 2.854353 14 N 6.057290 6.377754 5.587568 4.106996 3.687318 15 O 1.408427 2.404457 2.795101 3.442691 4.633152 16 O 2.774191 2.396491 1.407946 2.427477 3.055821 17 O 3.531273 4.026658 3.529423 4.120089 4.649469 18 O 2.470702 3.796457 4.205178 3.697044 4.893690 19 O 2.440549 1.413898 2.400518 2.823811 4.160673 20 O 5.162553 4.318979 3.064568 2.382408 1.398841 21 O 4.158373 4.593677 3.586726 3.082341 3.000572 22 O 3.051549 2.419277 3.763993 4.907494 6.221169 23 H 2.731477 2.163075 2.801387 4.217818 5.297711 24 H 3.469105 2.140575 2.693148 4.090047 5.059374 25 H 2.154361 2.678988 3.213799 2.625628 4.006388 26 H 1.093402 2.178982 3.417645 3.888930 5.372244 27 H 3.413329 2.161020 1.091411 2.155357 2.701045 28 H 3.187118 2.646679 2.144532 1.091618 2.102689 29 H 4.588595 4.182144 2.709953 2.157535 1.087749 30 H 3.064831 4.139212 3.831102 3.469096 4.176146 31 H 6.066784 5.826597 4.617709 3.337684 2.110695 32 H 4.074855 4.857861 4.555127 3.330700 3.859717 33 H 6.250474 6.777325 6.153529 4.701886 4.513984 34 H 6.905779 7.085597 6.175096 4.698623 3.996650 35 H 2.721567 4.073394 4.770077 4.386717 5.682268 36 H 2.773876 1.917777 3.196016 3.764800 5.117717 37 H 5.796462 4.897406 3.524642 3.105404 1.939316 38 H 4.454654 4.860519 3.852800 3.701216 3.616082 39 H 2.976305 2.827515 4.198874 5.295096 6.662214 40 H 3.771637 4.196308 4.234407 5.252060 6.043442 41 C 4.506447 4.788039 4.976357 6.144614 6.956966 42 Cl 6.058669 6.487442 6.529187 7.574974 8.228454 43 Cl 5.075753 4.794545 4.801022 6.189160 6.835506 44 Cl 4.367552 4.797554 5.496937 6.659436 7.751956 11 12 13 14 15 11 C 0.000000 12 N 3.534523 0.000000 13 N 2.467175 2.305402 0.000000 14 N 4.352853 2.302356 2.299688 0.000000 15 O 2.394342 5.424231 4.215449 6.432341 0.000000 16 O 2.447487 4.254897 4.162911 5.970531 2.361080 17 O 2.353466 5.435725 4.808503 6.586399 2.282081 18 O 2.827568 4.921131 2.768452 4.877273 2.960518 19 O 4.476272 5.069857 4.501062 6.421358 3.651993 20 O 4.504370 2.317969 4.013430 4.540819 5.622453 21 O 1.408330 3.163141 2.860838 4.044142 3.643182 22 O 5.602156 7.331233 6.564660 8.724831 3.635218 23 H 4.401369 6.525505 5.991384 8.102264 2.538753 24 H 5.226101 6.386584 6.259304 8.187881 3.845348 25 H 3.408108 4.261163 2.708894 4.774700 3.367195 26 H 3.775561 6.062125 4.579564 6.864945 2.021664 27 H 3.883972 4.109608 4.564911 6.142224 3.772899 28 H 3.471963 2.733331 2.691590 4.215237 4.089527 29 H 2.997030 2.083957 3.381473 4.183262 4.557131 30 H 1.092445 4.307493 2.757994 4.620080 2.537770 31 H 4.412978 1.005309 3.200337 2.479859 6.370592 32 H 2.889389 3.210906 1.006852 2.496911 4.496785 33 H 4.610080 3.214877 2.521230 1.002560 6.623073 34 H 5.141789 2.531250 3.214684 1.002481 7.271507 35 H 3.721781 5.743762 3.596108 5.636462 3.368767 36 H 5.193587 6.022026 5.314235 7.285689 3.987020 37 H 4.945645 2.857403 4.741624 5.116579 6.089238 38 H 1.886320 3.986714 3.796332 4.977106 3.659998 39 H 5.567410 7.702399 6.700361 8.940964 3.367681 40 H 3.897866 7.009218 6.242738 8.235072 2.467050 41 C 4.979828 8.005293 7.283220 9.305592 3.327305 42 Cl 6.021806 9.171088 8.448669 10.328942 4.750504 43 Cl 5.649542 8.089165 7.817469 9.742121 4.164478 44 Cl 5.682433 8.764837 7.717672 9.915316 3.503794 16 17 18 19 20 16 O 0.000000 17 O 2.259399 0.000000 18 O 4.442435 4.490424 0.000000 19 O 3.624661 5.377332 4.177472 0.000000 20 O 3.842615 5.747841 5.996693 4.317126 0.000000 21 O 2.956793 2.732822 4.066641 5.516279 4.356619 22 O 4.248493 5.409357 5.344169 2.735032 6.479057 23 H 2.630657 3.614424 5.142459 3.335662 5.752349 24 H 3.208559 4.940093 5.885966 2.667331 5.081245 25 H 4.083071 5.122995 2.064164 2.452019 4.731030 26 H 3.766648 4.301448 2.692569 2.744307 6.129680 27 H 2.027349 4.285619 5.253220 2.686972 2.720533 28 H 3.346465 5.115754 3.890824 2.383254 2.469450 29 H 2.706403 4.057590 5.257592 4.778417 2.059450 30 H 3.363739 2.663255 2.373366 5.063827 5.519407 31 H 5.028293 6.190302 5.889602 5.929593 2.536830 32 H 4.887005 5.210651 2.413202 5.047837 5.008405 33 H 6.497991 6.887776 4.691359 6.818126 5.442151 34 H 6.569808 7.278949 5.862200 7.081959 4.637884 35 H 5.097178 5.161796 0.956910 4.294501 6.690238 36 H 4.285868 5.892408 4.582309 0.962417 5.237223 37 H 4.057267 5.904008 6.744782 5.035209 0.956374 38 H 2.888792 2.155004 4.645747 5.947820 4.880225 39 H 4.467285 5.226468 5.126908 3.339024 7.084289 40 H 3.113213 1.872679 5.256917 5.593817 6.951513 41 C 3.933742 2.937691 6.161844 6.142563 7.754724 42 Cl 5.327748 3.774477 7.344628 7.864624 9.113953 43 Cl 3.858416 3.704439 7.124471 6.065468 7.350067 44 Cl 4.815088 4.135041 6.042126 5.962332 8.510848 21 22 23 24 25 21 O 0.000000 22 O 6.759379 0.000000 23 H 5.348828 2.079792 0.000000 24 H 6.061758 2.027445 1.771237 0.000000 25 H 4.562435 4.433246 4.642191 4.749123 0.000000 26 H 5.157134 2.743849 3.021000 3.796344 2.509113 27 H 4.339956 3.994376 3.111734 2.438730 4.042772 28 H 4.083778 4.897738 4.660423 4.223219 2.300212 29 H 2.479003 6.468107 5.212839 5.186811 4.690876 30 H 2.051624 5.994764 4.919687 5.941711 3.616245 31 H 3.814067 8.219110 7.370764 7.143001 5.226109 32 H 3.386043 6.981504 6.520314 6.927941 2.891688 33 H 4.435841 9.043971 8.501993 8.710404 4.886005 34 H 4.648849 9.462370 8.801752 8.774415 5.625109 35 H 5.003735 5.242082 5.366600 6.094275 2.271652 36 H 6.321318 2.175419 3.377367 2.683872 2.978041 37 H 4.593844 6.966697 6.049749 5.377677 5.591732 38 H 0.966689 6.844313 5.214159 6.088120 5.233257 39 H 6.796263 0.956974 2.199101 2.787992 4.572787 40 H 4.564711 4.675050 2.882907 4.557453 5.808249 41 C 5.642261 4.745136 3.056804 4.728826 6.626386 42 Cl 6.447290 6.489973 4.826997 6.465231 8.117403 43 Cl 6.153599 4.610984 2.804232 4.016329 7.118302 44 Cl 6.652810 4.039461 3.098692 4.755831 6.485830 26 27 28 29 30 26 H 0.000000 27 H 4.283792 0.000000 28 H 4.003895 2.524454 0.000000 29 H 5.675114 2.863762 3.014667 0.000000 30 H 3.799921 4.867877 4.249456 4.042501 0.000000 31 H 7.057401 4.775979 3.578587 2.533992 5.176384 32 H 4.709443 5.437503 3.509870 4.335506 2.788768 33 H 6.955507 6.817020 4.783201 4.988750 4.644130 34 H 7.750550 6.597679 4.773501 4.460528 5.494871 35 H 2.550161 5.784123 4.423267 6.105671 3.239923 36 H 2.708548 3.430461 3.325258 5.700855 5.675237 37 H 6.795746 3.021238 3.361095 2.124196 6.001322 38 H 5.427313 4.544101 4.764159 2.878377 2.419998 39 H 2.441747 4.608079 5.379089 6.847029 5.800260 40 H 4.166759 4.866092 6.090291 5.554761 4.044270 41 C 4.730173 5.473864 6.923253 6.468351 5.120403 42 Cl 6.276294 7.035110 8.444519 7.594018 6.001785 43 Cl 5.421133 4.939337 6.921392 6.314556 6.093140 44 Cl 4.166420 6.055415 7.234752 7.479308 5.662801 31 32 33 34 35 31 H 0.000000 32 H 4.018406 0.000000 33 H 3.477423 2.298640 0.000000 34 H 2.292734 3.496258 1.717989 0.000000 35 H 6.714321 3.174688 5.383485 6.620928 0.000000 36 H 6.886371 5.762445 7.620875 7.973734 4.512118 37 H 2.846033 5.745060 6.059437 5.104505 7.475531 38 H 4.565045 4.284627 5.362238 5.532580 5.541749 39 H 8.631084 7.008068 9.175393 9.739007 4.945906 40 H 7.815609 6.583939 8.498199 8.975319 5.658745 41 C 8.802434 7.627499 9.578546 10.039792 6.459877 42 Cl 9.906692 8.715113 10.548985 11.043532 7.671800 43 Cl 8.796733 8.350889 10.175458 10.368744 7.471151 44 Cl 9.654622 7.937675 10.088847 10.735518 6.073589 36 37 38 39 40 36 H 0.000000 37 H 5.927813 0.000000 38 H 6.700143 4.977374 0.000000 39 H 2.806158 7.583428 6.832021 0.000000 40 H 5.828058 7.114724 4.024554 4.302708 0.000000 41 C 6.241850 7.875919 5.068432 4.314589 1.101625 42 Cl 7.993241 9.148192 5.708052 5.992122 2.367942 43 Cl 6.170928 7.325734 5.579122 4.487326 2.361356 44 Cl 5.804440 8.785612 6.263752 3.342294 2.373277 41 42 43 44 41 C 0.000000 42 Cl 1.776577 0.000000 43 Cl 1.773322 2.918312 0.000000 44 Cl 1.769479 2.925624 2.886579 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.387712 -0.934565 0.249209 2 6 0 -0.207912 -0.918735 0.088009 3 6 0 -1.170037 2.403333 -0.604925 4 6 0 2.120558 -0.159498 0.688553 5 6 0 1.522219 0.816361 1.704384 6 6 0 0.107200 1.185828 1.221997 7 6 0 0.201753 1.943872 -0.118085 8 6 0 0.821057 0.948072 -1.103981 9 6 0 2.234056 0.589236 -0.640076 10 6 0 3.015950 -0.188461 -1.682350 11 6 0 1.170565 -1.357009 0.625975 12 7 0 4.218816 -0.741932 -1.054114 13 7 0 3.454459 -0.561258 1.113372 14 7 0 5.521145 -1.479271 0.695490 15 8 0 -0.715273 0.054984 1.053487 16 8 0 0.001307 -0.193930 -1.182414 17 8 0 -1.004661 -1.897722 -0.091540 18 8 0 1.538987 0.183429 2.968293 19 8 0 1.046653 3.072286 -0.008851 20 8 0 3.420607 0.676987 -2.704117 21 8 0 1.679604 -2.405340 -0.164767 22 8 0 -1.651379 3.464451 0.208473 23 1 0 -1.867803 1.571338 -0.625086 24 1 0 -1.065178 2.801052 -1.615479 25 1 0 2.131890 1.721954 1.726447 26 1 0 -0.362353 1.815427 1.982688 27 1 0 0.866828 1.393665 -2.099236 28 1 0 2.789600 1.512991 -0.467802 29 1 0 2.422123 -1.010833 -2.075126 30 1 0 1.005842 -1.713548 1.645378 31 1 0 4.923806 -1.091298 -1.679876 32 1 0 3.584660 -0.751216 2.093533 33 1 0 5.649680 -1.668502 1.671603 34 1 0 6.270056 -1.709344 0.070055 35 1 0 1.301940 0.822278 3.640126 36 1 0 0.496785 3.784346 0.333001 37 1 0 3.262757 0.263678 -3.552003 38 1 0 0.885819 -2.854218 -0.485550 39 1 0 -2.156717 3.096197 0.932919 40 1 0 -2.684059 -1.094057 0.110131 41 6 0 -3.726724 -0.793074 -0.079174 42 17 0 -4.761189 -2.230143 0.065534 43 17 0 -3.819129 -0.120635 -1.717453 44 17 0 -4.196257 0.452778 1.086350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040364 0.1091733 0.1018529 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3406.6339658187 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3406.5879502424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69102 LenP2D= 141923. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.45D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999217 -0.038846 0.004992 -0.005563 Ang= -4.53 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25317075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2901 2858. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2901 2858. Error on total polarization charges = 0.01135 SCF Done: E(RwB97XD) = -2614.93966868 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69102 LenP2D= 141923. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642074 0.000262862 0.001357655 2 6 -0.002698236 -0.001390905 0.001198611 3 6 0.000240206 0.001265898 0.000929746 4 6 -0.001008757 -0.000131011 -0.000822182 5 6 0.000396967 0.000157969 0.000086382 6 6 0.000164652 -0.000018171 0.000463317 7 6 0.000904908 0.000150108 -0.000662891 8 6 -0.000471252 0.000604173 -0.000078628 9 6 -0.000781137 0.000271350 -0.000267865 10 6 0.000054112 0.001376209 0.001006143 11 6 -0.001763694 0.000428141 -0.000303518 12 7 0.000091516 0.000474755 -0.000686880 13 7 -0.000397877 -0.000433855 -0.000724027 14 7 -0.000086986 -0.000106257 -0.000225749 15 8 0.000297664 0.000318441 -0.000634415 16 8 -0.000075791 -0.000466845 0.000634412 17 8 0.001044161 0.000433482 0.000633008 18 8 0.000368327 -0.000299758 0.000761873 19 8 0.000724113 -0.000151768 0.000709018 20 8 0.000168213 0.000694254 -0.000479673 21 8 -0.000313077 -0.002926830 0.001129157 22 8 -0.000238860 -0.000942643 0.000109997 23 1 -0.000159737 -0.000258194 -0.000369921 24 1 0.000075942 0.000059054 0.000254687 25 1 0.000095943 0.000414161 0.000071199 26 1 -0.000108526 0.000003999 -0.000120103 27 1 -0.000032858 0.000110719 -0.000382356 28 1 0.000041989 -0.000049283 -0.000174986 29 1 0.000079210 0.000077948 -0.000974161 30 1 0.000248745 -0.000260102 -0.000004882 31 1 -0.000093576 0.000107876 -0.000035377 32 1 0.000113601 0.000297060 -0.000229037 33 1 -0.000095168 -0.000155721 0.000037232 34 1 -0.000001902 0.000028966 0.000003099 35 1 0.000034730 -0.000019717 0.000107763 36 1 -0.000277982 -0.000062619 0.000044996 37 1 -0.000006093 -0.000168722 -0.000045895 38 1 0.000728643 0.000047937 0.000388869 39 1 -0.000136144 0.000152737 -0.000438987 40 1 0.001734300 -0.000426409 -0.004189242 41 6 -0.000541028 -0.001020646 0.000581241 42 17 0.000242438 -0.001857583 0.002593794 43 17 -0.000663866 0.000704848 -0.002563017 44 17 0.001460094 0.002704094 0.001311594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189242 RMS 0.000865950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006578046 RMS 0.000809528 Search for a local minimum. Step number 25 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 DE= 7.94D-04 DEPred=-1.60D-04 R=-4.95D+00 Trust test=-4.95D+00 RLast= 3.35D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00287 0.00371 0.00866 0.00916 0.01120 Eigenvalues --- 0.01252 0.01355 0.01433 0.01493 0.01503 Eigenvalues --- 0.01511 0.01657 0.01685 0.01756 0.01938 Eigenvalues --- 0.01998 0.02026 0.02275 0.02556 0.02574 Eigenvalues --- 0.02653 0.02988 0.03216 0.03264 0.03576 Eigenvalues --- 0.03907 0.04317 0.04565 0.04805 0.04931 Eigenvalues --- 0.05060 0.05104 0.05226 0.05433 0.05568 Eigenvalues --- 0.05658 0.05689 0.05926 0.05937 0.06022 Eigenvalues --- 0.06228 0.06450 0.06612 0.06836 0.07157 Eigenvalues --- 0.07575 0.07741 0.08003 0.08436 0.08904 Eigenvalues --- 0.09903 0.10116 0.10702 0.11437 0.11723 Eigenvalues --- 0.12041 0.12853 0.13445 0.13830 0.14318 Eigenvalues --- 0.14452 0.15403 0.15477 0.15677 0.15911 Eigenvalues --- 0.15948 0.16000 0.16001 0.16008 0.16029 Eigenvalues --- 0.16173 0.16424 0.17857 0.18421 0.20122 Eigenvalues --- 0.21490 0.22102 0.22238 0.23171 0.24880 Eigenvalues --- 0.24995 0.25871 0.26483 0.26503 0.27309 Eigenvalues --- 0.27831 0.28338 0.29198 0.29501 0.29634 Eigenvalues --- 0.29869 0.30577 0.31033 0.32235 0.32932 Eigenvalues --- 0.34132 0.34374 0.34536 0.34575 0.34616 Eigenvalues --- 0.34689 0.34731 0.35251 0.35580 0.36932 Eigenvalues --- 0.39220 0.40157 0.42134 0.43303 0.43363 Eigenvalues --- 0.44476 0.45475 0.46286 0.46450 0.46762 Eigenvalues --- 0.47288 0.47300 0.53827 0.54981 0.55388 Eigenvalues --- 0.56136 0.56203 0.56287 0.58392 0.59179 Eigenvalues --- 0.74935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-2.16752097D-03. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26199 0.00000 0.73801 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02871077 RMS(Int)= 0.00073070 Iteration 2 RMS(Cart)= 0.00204003 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51005 -0.00031 0.00010 0.00000 0.00010 2.51015 R2 2.50494 -0.00097 -0.00083 0.00000 -0.00083 2.50410 R3 2.52159 0.00006 -0.00003 0.00000 -0.00003 2.52156 R4 2.91636 0.00068 0.00123 0.00000 0.00123 2.91759 R5 2.76294 0.00037 -0.00381 0.00000 -0.00381 2.75913 R6 2.79212 -0.00101 -0.00123 0.00000 -0.00123 2.79089 R7 2.40928 0.00192 0.00192 0.00000 0.00192 2.41120 R8 2.88450 -0.00041 -0.00051 0.00000 -0.00051 2.88399 R9 2.68533 -0.00059 -0.00184 0.00000 -0.00184 2.68348 R10 2.05233 0.00010 0.00156 0.00000 0.00156 2.05390 R11 2.06179 -0.00014 0.00005 0.00000 0.00005 2.06184 R12 2.89210 0.00147 0.00145 0.00000 0.00145 2.89355 R13 2.88995 -0.00121 -0.00179 0.00000 -0.00179 2.88816 R14 2.89099 -0.00232 -0.00146 0.00000 -0.00146 2.88953 R15 2.75225 -0.00020 -0.00057 0.00000 -0.00057 2.75168 R16 2.91011 0.00068 -0.00054 0.00000 -0.00054 2.90957 R17 2.67137 -0.00010 -0.00029 0.00000 -0.00029 2.67108 R18 2.06343 -0.00021 -0.00042 0.00000 -0.00042 2.06300 R19 2.91495 0.00010 -0.00051 0.00000 -0.00051 2.91444 R20 2.66154 0.00087 -0.00024 0.00000 -0.00024 2.66130 R21 2.06623 -0.00015 -0.00036 0.00000 -0.00036 2.06587 R22 2.89514 0.00084 0.00251 0.00000 0.00251 2.89765 R23 2.67188 0.00071 0.00133 0.00000 0.00133 2.67321 R24 2.89106 -0.00008 0.00059 0.00000 0.00059 2.89165 R25 2.66063 -0.00148 -0.00146 0.00000 -0.00146 2.65917 R26 2.06247 0.00002 0.00004 0.00000 0.00004 2.06250 R27 2.86747 -0.00061 -0.00067 0.00000 -0.00067 2.86680 R28 2.06286 -0.00012 -0.00012 0.00000 -0.00012 2.06274 R29 2.76953 -0.00018 -0.00025 0.00000 -0.00025 2.76928 R30 2.64343 -0.00053 -0.00008 0.00000 -0.00008 2.64335 R31 2.05555 0.00094 0.00061 0.00000 0.00061 2.05615 R32 2.66136 -0.00097 -0.00105 0.00000 -0.00105 2.66031 R33 2.06442 -0.00025 -0.00009 0.00000 -0.00009 2.06433 R34 1.89976 0.00003 0.00000 0.00000 0.00000 1.89976 R35 1.90267 0.00008 0.00012 0.00000 0.00012 1.90280 R36 1.89456 -0.00009 -0.00007 0.00000 -0.00007 1.89449 R37 1.89442 -0.00002 -0.00002 0.00000 -0.00002 1.89439 R38 3.53885 0.00237 0.01950 0.00000 0.01950 3.55835 R39 1.80830 0.00010 0.00002 0.00000 0.00002 1.80832 R40 1.81871 -0.00023 -0.00057 0.00000 -0.00057 1.81814 R41 1.80729 0.00011 -0.00002 0.00000 -0.00002 1.80727 R42 1.82678 -0.00002 -0.00044 0.00000 -0.00044 1.82634 R43 1.80842 0.00010 0.00022 0.00000 0.00022 1.80864 R44 2.08177 -0.00019 -0.00262 0.00000 -0.00262 2.07915 R45 3.35724 -0.00313 -0.00511 0.00000 -0.00511 3.35213 R46 3.35109 0.00026 -0.00046 0.00000 -0.00046 3.35064 R47 3.34383 0.00241 0.00479 0.00000 0.00479 3.34862 A1 2.10519 -0.00042 -0.00111 0.00000 -0.00111 2.10408 A2 2.08907 -0.00031 -0.00081 0.00000 -0.00081 2.08826 A3 2.08858 0.00074 0.00205 0.00000 0.00205 2.09063 A4 1.84305 0.00010 0.00295 0.00000 0.00295 1.84600 A5 1.88868 -0.00051 -0.00186 0.00000 -0.00186 1.88683 A6 1.97058 0.00030 0.00494 0.00000 0.00494 1.97553 A7 1.86526 0.00024 0.00272 0.00000 0.00272 1.86797 A8 1.96874 -0.00040 -0.00665 0.00000 -0.00665 1.96209 A9 1.92206 0.00025 -0.00191 0.00000 -0.00191 1.92015 A10 1.92477 0.00031 0.00176 0.00000 0.00177 1.92653 A11 1.93128 0.00004 0.00139 0.00000 0.00139 1.93267 A12 1.89522 -0.00021 -0.00299 0.00000 -0.00299 1.89223 A13 1.94448 0.00016 0.00302 0.00000 0.00302 1.94751 A14 1.86557 -0.00028 -0.00151 0.00000 -0.00151 1.86406 A15 1.90055 -0.00003 -0.00202 0.00000 -0.00202 1.89853 A16 1.86867 0.00009 0.00085 0.00000 0.00085 1.86953 A17 1.85823 0.00042 0.00750 0.00000 0.00750 1.86573 A18 1.91809 0.00001 0.00043 0.00000 0.00043 1.91852 A19 1.97554 -0.00080 -0.00809 0.00000 -0.00808 1.96746 A20 1.89705 0.00053 0.00064 0.00000 0.00064 1.89769 A21 1.94414 -0.00024 -0.00104 0.00000 -0.00103 1.94311 A22 1.88000 -0.00031 0.00021 0.00000 0.00022 1.88022 A23 1.87898 0.00050 0.00187 0.00000 0.00187 1.88084 A24 1.90070 0.00024 0.00016 0.00000 0.00016 1.90086 A25 1.98056 -0.00012 0.00037 0.00000 0.00037 1.98093 A26 1.89695 0.00018 -0.00038 0.00000 -0.00038 1.89657 A27 1.92479 -0.00046 -0.00216 0.00000 -0.00216 1.92263 A28 1.91104 0.00011 0.00130 0.00000 0.00130 1.91233 A29 1.96214 0.00007 -0.00028 0.00000 -0.00027 1.96187 A30 1.89106 -0.00011 0.00073 0.00000 0.00073 1.89180 A31 1.90332 -0.00012 -0.00206 0.00000 -0.00207 1.90125 A32 1.92597 -0.00008 0.00020 0.00000 0.00020 1.92617 A33 1.87003 0.00012 0.00011 0.00000 0.00011 1.87014 A34 1.94972 0.00037 0.00031 0.00000 0.00031 1.95003 A35 1.93231 -0.00002 -0.00290 0.00000 -0.00290 1.92941 A36 1.89805 -0.00028 0.00051 0.00000 0.00051 1.89857 A37 1.83840 -0.00035 -0.00045 0.00000 -0.00044 1.83796 A38 1.94090 -0.00014 -0.00079 0.00000 -0.00080 1.94011 A39 1.90382 0.00043 0.00333 0.00000 0.00333 1.90715 A40 1.90781 0.00030 0.00700 0.00000 0.00700 1.91481 A41 1.90466 0.00019 -0.00432 0.00000 -0.00432 1.90034 A42 1.91602 0.00014 0.00157 0.00000 0.00158 1.91759 A43 1.94378 -0.00038 -0.00196 0.00000 -0.00196 1.94182 A44 1.91085 0.00009 -0.00018 0.00000 -0.00018 1.91068 A45 1.88050 -0.00034 -0.00226 0.00000 -0.00226 1.87824 A46 1.88571 0.00053 0.00082 0.00000 0.00084 1.88654 A47 1.96499 -0.00072 -0.00455 0.00000 -0.00455 1.96044 A48 1.89122 0.00002 0.00333 0.00000 0.00333 1.89455 A49 1.96909 -0.00011 -0.00162 0.00000 -0.00162 1.96747 A50 1.89590 -0.00039 0.00032 0.00000 0.00032 1.89622 A51 1.85445 0.00066 0.00204 0.00000 0.00204 1.85650 A52 1.89867 0.00024 -0.00037 0.00000 -0.00036 1.89831 A53 1.91102 -0.00013 -0.00052 0.00000 -0.00052 1.91050 A54 1.93286 0.00003 0.00137 0.00000 0.00137 1.93423 A55 1.88529 -0.00000 0.00024 0.00000 0.00023 1.88552 A56 1.89372 0.00007 0.00134 0.00000 0.00134 1.89505 A57 1.94112 -0.00020 -0.00204 0.00000 -0.00204 1.93908 A58 1.92477 0.00064 -0.00122 0.00000 -0.00120 1.92356 A59 1.91615 0.00034 -0.00118 0.00000 -0.00117 1.91498 A60 1.85801 -0.00044 0.00083 0.00000 0.00083 1.85884 A61 1.96188 -0.00153 -0.00807 0.00000 -0.00807 1.95381 A62 1.88697 -0.00003 0.00473 0.00000 0.00473 1.89170 A63 1.91293 0.00108 0.00550 0.00000 0.00550 1.91843 A64 2.18921 0.00007 0.00056 0.00000 0.00057 2.18978 A65 2.06145 -0.00014 -0.00004 0.00000 -0.00004 2.06141 A66 2.02637 0.00007 0.00048 0.00000 0.00049 2.02686 A67 2.13217 0.00005 -0.00120 0.00000 -0.00119 2.13097 A68 2.08342 0.00001 0.00155 0.00000 0.00155 2.08497 A69 2.04253 -0.00012 -0.00119 0.00000 -0.00119 2.04134 A70 2.10782 0.00015 0.00128 0.00000 0.00128 2.10910 A71 2.11717 -0.00006 -0.00093 0.00000 -0.00092 2.11624 A72 2.05820 -0.00010 -0.00045 0.00000 -0.00045 2.05775 A73 1.99444 -0.00041 0.00068 0.00000 0.00068 1.99512 A74 2.01799 0.00024 -0.00199 0.00000 -0.00198 2.01601 A75 1.78824 0.00658 0.05112 0.00000 0.05112 1.83936 A76 1.90273 -0.00005 -0.00010 0.00000 -0.00010 1.90263 A77 1.85095 0.00029 0.00223 0.00000 0.00223 1.85318 A78 1.90971 0.00025 0.00065 0.00000 0.00065 1.91036 A79 1.80819 -0.00150 -0.00186 0.00000 -0.00186 1.80633 A80 1.90164 -0.00079 -0.00263 0.00000 -0.00263 1.89901 A81 1.89243 -0.00107 -0.00667 0.00000 -0.00669 1.88574 A82 1.88776 0.00089 -0.00026 0.00000 -0.00019 1.88756 A83 1.90745 0.00125 0.00437 0.00000 0.00434 1.91179 A84 1.93012 -0.00222 -0.00244 0.00000 -0.00234 1.92778 A85 1.94053 -0.00229 -0.01240 0.00000 -0.01250 1.92803 A86 1.90468 0.00353 0.01736 0.00000 0.01740 1.92208 A87 3.25022 0.00103 -0.01384 0.00000 -0.01382 3.23640 A88 2.83454 0.00334 0.11806 0.00000 0.11811 2.95266 D1 -0.05797 0.00040 0.01284 0.00000 0.01284 -0.04513 D2 -3.07559 0.00039 0.00217 0.00000 0.00217 -3.07342 D3 3.11220 -0.00005 0.00697 0.00000 0.00697 3.11917 D4 0.09458 -0.00006 -0.00370 0.00000 -0.00370 0.09088 D5 0.20119 -0.00057 -0.00998 0.00000 -0.00998 0.19122 D6 3.09694 -0.00086 -0.01414 0.00000 -0.01414 3.08280 D7 -2.96897 -0.00013 -0.00415 0.00000 -0.00415 -2.97312 D8 -0.07322 -0.00042 -0.00831 0.00000 -0.00831 -0.08154 D9 -3.09501 0.00013 -0.00746 0.00000 -0.00746 -3.10248 D10 0.04987 0.00020 0.00384 0.00000 0.00384 0.05371 D11 0.07488 -0.00030 -0.01324 0.00000 -0.01324 0.06165 D12 -3.06341 -0.00023 -0.00194 0.00000 -0.00193 -3.06535 D13 -1.07973 0.00002 0.00608 0.00000 0.00608 -1.07365 D14 3.03243 0.00129 0.01792 0.00000 0.01792 3.05035 D15 0.96321 0.00007 0.01153 0.00000 0.01153 0.97474 D16 0.91251 0.00012 0.00978 0.00000 0.00978 0.92229 D17 -1.25851 0.00138 0.02163 0.00000 0.02162 -1.23689 D18 2.95545 0.00017 0.01524 0.00000 0.01524 2.97068 D19 3.04459 0.00027 0.00928 0.00000 0.00928 3.05387 D20 0.87357 0.00153 0.02112 0.00000 0.02112 0.89469 D21 -1.19565 0.00032 0.01473 0.00000 0.01473 -1.18092 D22 1.03820 -0.00031 0.00306 0.00000 0.00306 1.04126 D23 -0.97021 0.00012 0.00256 0.00000 0.00257 -0.96764 D24 -3.08496 -0.00011 0.00715 0.00000 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2.64775 D43 1.10287 -0.00027 0.00222 0.00000 0.00222 1.10509 D44 -3.03838 -0.00030 0.00389 0.00000 0.00389 -3.03449 D45 -0.95145 -0.00043 0.00247 0.00000 0.00246 -0.94899 D46 -1.01514 0.00040 0.00721 0.00000 0.00721 -1.00793 D47 1.12680 0.00037 0.00888 0.00000 0.00888 1.13567 D48 -3.06946 0.00024 0.00746 0.00000 0.00745 -3.06201 D49 -3.12286 0.00043 0.00370 0.00000 0.00370 -3.11915 D50 -0.98092 0.00040 0.00537 0.00000 0.00537 -0.97555 D51 1.10600 0.00026 0.00395 0.00000 0.00395 1.10995 D52 -1.11477 0.00034 0.00510 0.00000 0.00510 -1.10967 D53 2.98221 0.00058 0.00971 0.00000 0.00971 2.99192 D54 0.93632 0.00018 0.00775 0.00000 0.00775 0.94407 D55 0.92743 0.00046 0.01026 0.00000 0.01026 0.93770 D56 -1.25877 0.00070 0.01486 0.00000 0.01487 -1.24390 D57 2.97853 0.00031 0.01291 0.00000 0.01291 2.99144 D58 3.09726 -0.00001 0.00378 0.00000 0.00378 3.10104 D59 0.91105 0.00023 0.00839 0.00000 0.00839 0.91944 D60 -1.13483 -0.00017 0.00643 0.00000 0.00643 -1.12841 D61 1.11347 -0.00037 -0.01037 0.00000 -0.01036 1.10311 D62 -3.02522 -0.00054 -0.01838 0.00000 -0.01838 -3.04360 D63 -0.91142 -0.00018 -0.01341 0.00000 -0.01340 -0.92483 D64 -0.93486 -0.00030 -0.01163 0.00000 -0.01164 -0.94650 D65 1.20963 -0.00047 -0.01964 0.00000 -0.01965 1.18998 D66 -2.95976 -0.00011 -0.01467 0.00000 -0.01468 -2.97444 D67 -3.07881 -0.00022 -0.00576 0.00000 -0.00576 -3.08456 D68 -0.93431 -0.00040 -0.01376 0.00000 -0.01377 -0.94808 D69 1.17949 -0.00003 -0.00879 0.00000 -0.00879 1.17069 D70 -2.66247 -0.00053 -0.00310 0.00000 -0.00310 -2.66557 D71 0.71953 -0.00027 0.00060 0.00000 0.00060 0.72013 D72 -0.62269 -0.00011 -0.00146 0.00000 -0.00146 -0.62416 D73 2.75931 0.00015 0.00224 0.00000 0.00224 2.76154 D74 1.56562 -0.00092 -0.01202 0.00000 -0.01202 1.55359 D75 -1.33557 -0.00065 -0.00833 0.00000 -0.00833 -1.34389 D76 -1.12300 -0.00020 -0.00292 0.00000 -0.00293 -1.12592 D77 0.99544 -0.00022 -0.00482 0.00000 -0.00483 0.99061 D78 3.05875 -0.00010 -0.00438 0.00000 -0.00438 3.05437 D79 3.08198 -0.00053 -0.00563 0.00000 -0.00563 3.07635 D80 -1.08277 -0.00056 -0.00753 0.00000 -0.00753 -1.09030 D81 0.98054 -0.00043 -0.00708 0.00000 -0.00708 0.97346 D82 0.93375 0.00001 -0.00282 0.00000 -0.00282 0.93093 D83 3.05219 -0.00002 -0.00472 0.00000 -0.00472 3.04747 D84 -1.16769 0.00010 -0.00427 0.00000 -0.00427 -1.17196 D85 2.98402 0.00012 -0.00340 0.00000 -0.00340 2.98062 D86 -1.22037 -0.00001 -0.00164 0.00000 -0.00164 -1.22201 D87 0.91248 -0.00020 -0.00348 0.00000 -0.00348 0.90900 D88 -3.08632 0.00015 -0.00805 0.00000 -0.00805 -3.09438 D89 1.09794 0.00019 -0.00445 0.00000 -0.00445 1.09349 D90 -0.96210 -0.00005 -0.00774 0.00000 -0.00774 -0.96984 D91 1.04331 0.00007 -0.00720 0.00000 -0.00720 1.03610 D92 -1.05562 0.00011 -0.00360 0.00000 -0.00360 -1.05922 D93 -3.11566 -0.00013 -0.00689 0.00000 -0.00689 -3.12255 D94 -1.00630 0.00003 -0.00622 0.00000 -0.00622 -1.01252 D95 -3.10522 0.00007 -0.00261 0.00000 -0.00262 -3.10784 D96 1.11792 -0.00016 -0.00590 0.00000 -0.00591 1.11201 D97 -1.03723 -0.00023 -0.00270 0.00000 -0.00270 -1.03994 D98 1.08561 -0.00013 -0.00268 0.00000 -0.00268 1.08293 D99 -3.11291 -0.00022 -0.00351 0.00000 -0.00352 -3.11642 D100 3.06874 0.00011 0.00994 0.00000 0.00993 3.07867 D101 -1.08480 -0.00006 0.00917 0.00000 0.00917 -1.07563 D102 0.97251 -0.00027 0.00480 0.00000 0.00480 0.97731 D103 -1.10409 0.00033 0.00846 0.00000 0.00846 -1.09563 D104 1.02555 0.00016 0.00769 0.00000 0.00770 1.03325 D105 3.08286 -0.00005 0.00333 0.00000 0.00333 3.08619 D106 0.98076 0.00019 0.00898 0.00000 0.00898 0.98974 D107 3.11040 0.00003 0.00821 0.00000 0.00822 3.11862 D108 -1.11547 -0.00019 0.00385 0.00000 0.00385 -1.11162 D109 0.67269 0.00007 0.00195 0.00000 0.00195 0.67464 D110 -1.48135 -0.00011 0.00174 0.00000 0.00174 -1.47962 D111 2.78175 0.00014 0.00074 0.00000 0.00074 2.78249 D112 1.14178 -0.00021 -0.00844 0.00000 -0.00844 1.13334 D113 -2.95763 -0.00082 -0.01480 0.00000 -0.01480 -2.97243 D114 -0.90630 -0.00032 -0.01303 0.00000 -0.01303 -0.91933 D115 -0.96417 -0.00040 -0.00641 0.00000 -0.00641 -0.97058 D116 1.21960 -0.00101 -0.01277 0.00000 -0.01277 1.20684 D117 -3.01225 -0.00051 -0.01100 0.00000 -0.01100 -3.02325 D118 -3.04201 0.00020 -0.00228 0.00000 -0.00228 -3.04429 D119 -0.85824 -0.00041 -0.00864 0.00000 -0.00864 -0.86688 D120 1.19309 0.00009 -0.00687 0.00000 -0.00687 1.18623 D121 -1.03703 -0.00035 -0.00471 0.00000 -0.00472 -1.04175 D122 1.07077 -0.00009 -0.00009 0.00000 -0.00009 1.07068 D123 -3.11655 -0.00042 -0.00291 0.00000 -0.00290 -3.11946 D124 -0.78218 -0.00020 -0.00511 0.00000 -0.00511 -0.78729 D125 -2.83889 -0.00027 -0.00489 0.00000 -0.00489 -2.84378 D126 1.29757 0.00006 -0.00287 0.00000 -0.00287 1.29470 D127 -2.92221 -0.00027 -0.00152 0.00000 -0.00152 -2.92373 D128 1.30427 -0.00034 -0.00129 0.00000 -0.00130 1.30297 D129 -0.84245 -0.00002 0.00072 0.00000 0.00072 -0.84174 D130 1.28539 -0.00016 -0.00231 0.00000 -0.00231 1.28308 D131 -0.77132 -0.00023 -0.00209 0.00000 -0.00209 -0.77340 D132 -2.91804 0.00010 -0.00007 0.00000 -0.00007 -2.91811 D133 0.36408 0.00013 -0.00417 0.00000 -0.00417 0.35991 D134 -2.89927 0.00013 0.00628 0.00000 0.00628 -2.89299 D135 2.43701 0.00011 -0.00486 0.00000 -0.00486 2.43214 D136 -0.82634 0.00011 0.00558 0.00000 0.00558 -0.82075 D137 -1.73999 -0.00009 -0.00641 0.00000 -0.00641 -1.74640 D138 1.27985 -0.00009 0.00404 0.00000 0.00404 1.28389 D139 -2.36547 0.00013 0.00376 0.00000 0.00377 -2.36171 D140 1.85266 -0.00009 0.00436 0.00000 0.00436 1.85701 D141 -0.22366 -0.00006 0.00377 0.00000 0.00377 -0.21988 D142 -0.51294 -0.00003 -0.01807 0.00000 -0.01807 -0.53101 D143 -2.66227 -0.00004 -0.01011 0.00000 -0.01011 -2.67238 D144 1.52206 0.00026 -0.01454 0.00000 -0.01455 1.50751 D145 -2.90974 0.00210 0.05802 0.00000 0.05785 -2.85189 D146 1.37526 0.00404 0.03491 0.00000 0.03496 1.41022 D147 -0.72215 -0.00224 0.01077 0.00000 0.01088 -0.71127 Item Value Threshold Converged? Maximum Force 0.006578 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.227712 0.001800 NO RMS Displacement 0.028809 0.001200 NO Predicted change in Energy=-1.021433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091440 -0.135560 0.673332 2 6 0 0.737149 1.263701 -1.444976 3 6 0 3.339672 -0.807380 -0.310794 4 6 0 -0.755296 0.508620 0.440627 5 6 0 0.329375 0.916093 1.441638 6 6 0 1.688597 0.821195 0.724617 7 6 0 1.971198 -0.646756 0.345392 8 6 0 0.856208 -1.033818 -0.633486 9 6 0 -0.499965 -0.952088 0.070512 10 6 0 -1.626312 -1.542304 -0.756782 11 6 0 -0.632024 1.451646 -0.756693 12 7 0 -2.905480 -1.158262 -0.153663 13 7 0 -2.068002 0.610826 1.062445 14 7 0 -4.315657 0.125311 1.135651 15 8 0 1.737517 1.611555 -0.439960 16 8 0 0.906773 -0.172392 -1.745029 17 8 0 0.861079 1.950647 -2.513057 18 8 0 0.024593 2.217321 1.901885 19 8 0 1.908851 -1.488503 1.480592 20 8 0 -1.538890 -2.938193 -0.734620 21 8 0 -1.665180 1.252314 -1.691941 22 8 0 4.372044 -0.619953 0.646069 23 1 0 3.445486 -0.126851 -1.151616 24 1 0 3.429263 -1.832026 -0.674837 25 1 0 0.324202 0.211326 2.275348 26 1 0 2.462066 1.195068 1.400693 27 1 0 1.017287 -2.050601 -0.996013 28 1 0 -0.452316 -1.539839 0.989079 29 1 0 -1.596436 -1.164087 -1.776564 30 1 0 -0.656039 2.480089 -0.389186 31 1 0 -3.714463 -1.662892 -0.472326 32 1 0 -2.234304 1.412470 1.648611 33 1 0 -4.482224 0.912285 1.733960 34 1 0 -5.094176 -0.463590 0.907505 35 1 0 0.604894 2.433877 2.631303 36 1 0 2.777101 -1.447138 1.893025 37 1 0 -1.667875 -3.279508 -1.618644 38 1 0 -1.271484 1.537710 -2.527160 39 1 0 4.616900 0.305204 0.658532 40 1 0 2.715027 2.186505 -2.743128 41 6 0 3.752847 2.271191 -3.098484 42 17 0 3.827239 3.606025 -4.264375 43 17 0 4.196095 0.741825 -3.878474 44 17 0 4.825753 2.588218 -1.724292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593828 0.000000 3 C 6.540569 3.514096 0.000000 4 C 2.434479 2.520524 4.366378 0.000000 5 C 3.660361 2.935924 3.886291 1.531199 0.000000 6 C 4.875117 2.410021 2.539760 2.480115 1.539678 7 C 5.098938 2.894502 1.526139 2.962724 2.517902 8 C 4.254241 2.439525 2.514557 2.475839 2.895832 9 C 2.783138 2.955821 3.861236 1.528348 2.461278 10 C 2.484100 3.732724 5.039843 2.529574 3.834250 11 C 3.257748 1.543921 4.590903 1.529074 2.458407 12 N 1.328315 4.560936 6.256974 2.784774 4.160795 13 N 1.325114 3.818675 5.756738 1.456125 2.446302 14 N 1.334354 5.786745 7.846411 3.647760 4.721789 15 O 5.254584 1.460067 2.904278 2.864614 2.450906 16 O 4.672851 1.476878 2.894692 2.829018 3.416582 17 O 5.488874 1.275951 4.312783 3.662835 4.122211 18 O 4.093294 3.552267 5.003449 2.379740 1.413476 19 O 5.242618 4.184072 2.391702 3.488225 2.877211 20 O 3.499642 4.831239 5.340445 3.725016 4.804376 21 O 3.091105 2.415017 5.585557 2.434916 3.729693 22 O 7.479236 4.597073 1.420038 5.254094 4.397219 23 H 6.786893 3.058559 1.086875 4.537140 4.186030 24 H 6.871326 4.174221 1.091079 4.922745 4.651981 25 H 3.788588 3.888295 4.101092 2.149396 1.091694 26 H 5.756827 3.328345 2.776540 3.427005 2.151250 27 H 4.830707 3.356284 2.721874 3.428644 3.900850 28 H 3.006106 3.898627 4.074965 2.142145 2.616764 29 H 3.048754 3.383745 5.161481 2.901965 4.288674 30 H 3.728504 2.129617 5.174872 2.141292 2.601739 31 H 2.008341 5.415519 7.107659 3.782276 5.164015 32 H 2.020457 4.292080 6.311593 2.112732 2.619481 33 H 2.038919 6.121354 8.265610 3.965557 4.820472 34 H 2.042888 6.520893 8.528319 4.470910 5.621719 35 H 4.909027 4.242977 5.161462 3.218042 1.948046 36 H 6.135770 4.759444 2.362751 4.290954 3.432196 37 H 4.142959 5.143448 5.735627 4.407189 5.563938 38 H 4.044158 2.298001 5.628009 3.183274 4.324409 39 H 7.720946 4.516186 1.951601 5.380461 4.401058 40 H 7.125956 2.539442 3.907657 4.999474 4.981722 41 C 8.176999 3.583791 4.173671 5.996276 5.845439 42 Cl 9.287008 4.794178 5.945306 7.261583 7.213139 43 Cl 8.636950 4.261288 3.982693 6.574595 6.579171 44 Cl 8.709162 4.306860 3.966926 6.337169 5.747741 6 7 8 9 10 6 C 0.000000 7 C 1.542257 0.000000 8 C 2.445074 1.533370 0.000000 9 C 2.891745 2.505081 1.530195 0.000000 10 C 4.332354 3.867670 2.537059 1.517046 0.000000 11 C 2.824364 3.520603 2.899576 2.545515 3.154733 12 N 5.078894 4.928761 3.794208 2.424720 1.465439 13 N 3.777621 4.290782 3.759261 2.425979 2.853181 14 N 6.058405 6.383192 5.587630 4.105462 3.687115 15 O 1.408298 2.402364 2.795023 3.440809 4.621964 16 O 2.774459 2.393300 1.407174 2.425495 3.044636 17 O 3.527461 4.018657 3.527016 4.117419 4.633824 18 O 2.470634 3.796693 4.205900 3.697869 4.891705 19 O 2.440228 1.414603 2.405021 2.842263 4.184032 20 O 5.165176 4.328721 3.061595 2.381641 1.398800 21 O 4.156132 4.580441 3.564284 3.053418 2.947189 22 O 3.046960 2.419749 3.764259 4.917117 6.228884 23 H 2.739654 2.164454 2.792026 4.212030 5.280392 24 H 3.468137 2.138150 2.694338 4.094956 5.064533 25 H 2.153667 2.678364 3.208541 2.625659 4.009181 26 H 1.093213 2.178745 3.418274 3.892722 5.372406 27 H 3.414445 2.163353 1.091430 2.155518 2.702631 28 H 3.198114 2.661832 2.144997 1.091553 2.103879 29 H 4.581343 4.183102 2.709070 2.158445 1.088070 30 H 3.080553 4.149596 3.833291 3.466342 4.154059 31 H 6.066005 5.833347 4.616573 3.336603 2.110884 32 H 4.073392 4.860560 4.554510 3.330085 3.858271 33 H 6.253487 6.782726 6.155564 4.701205 4.514978 34 H 6.905804 7.090065 6.173077 4.695313 3.994940 35 H 2.722243 4.072158 4.769373 4.386698 5.680442 36 H 2.774050 1.919703 3.200613 3.782299 5.140096 37 H 5.794182 4.902211 3.519184 3.103893 1.939694 38 H 4.455281 4.851643 3.837425 3.679978 3.570242 39 H 2.974151 2.829139 4.195843 5.301778 6.662890 40 H 3.865604 4.256714 4.275076 5.301275 6.057790 41 C 4.580362 4.852728 5.038831 6.206325 6.997262 42 Cl 6.100747 6.540718 6.598372 7.634942 8.279476 43 Cl 5.242356 4.971858 4.983743 6.365282 6.990181 44 Cl 4.354454 4.785095 5.483273 6.642165 7.721815 11 12 13 14 15 11 C 0.000000 12 N 3.513384 0.000000 13 N 2.465416 2.304335 0.000000 14 N 4.348481 2.301844 2.300660 0.000000 15 O 2.395958 5.413988 4.211965 6.429027 0.000000 16 O 2.445854 4.247076 4.164688 5.971660 2.361315 17 O 2.358638 5.423931 4.812365 6.591170 2.276150 18 O 2.843491 4.919874 2.768473 4.878667 2.964000 19 O 4.483968 5.094864 4.516347 6.439556 3.650785 20 O 4.482586 2.318024 4.013096 4.537996 5.614434 21 O 1.407776 3.116973 2.856645 4.036143 3.643467 22 O 5.594636 7.341096 6.569808 8.733341 3.619367 23 H 4.390183 6.511105 5.987052 8.095092 2.538832 24 H 5.223337 6.391756 6.261437 8.191021 3.843881 25 H 3.412629 4.266932 2.711710 4.778556 3.366155 26 H 3.780680 6.063393 4.580095 6.866743 2.021494 27 H 3.878560 4.110222 4.565025 6.141569 3.773501 28 H 3.468285 2.733034 2.690945 4.209467 4.094973 29 H 2.968550 2.085052 3.381223 4.187805 4.539377 30 H 1.092399 4.284046 2.755906 4.611173 2.546771 31 H 4.391200 1.005312 3.199398 2.478849 6.359806 32 H 2.890385 3.210503 1.006916 2.500387 4.491896 33 H 4.617174 3.215028 2.523940 1.002520 6.625713 34 H 5.133077 2.529631 3.214981 1.002470 7.265942 35 H 3.738083 5.743015 3.595721 5.637223 3.375160 36 H 5.200585 6.046826 5.329175 7.304343 3.984866 37 H 4.919326 2.859637 4.741629 5.117586 6.075236 38 H 1.884375 3.946099 3.791941 4.967700 3.662778 39 H 5.555934 7.706335 6.704064 8.947099 3.347251 40 H 3.960896 7.034408 6.312093 8.289992 2.567232 41 C 5.038128 8.047760 7.345232 9.361275 3.400651 42 Cl 6.068790 9.215524 8.491177 10.372194 4.792807 43 Cl 5.793108 8.241172 7.979270 9.898054 4.315602 44 Cl 5.658213 8.733553 7.694143 9.889922 3.484334 16 17 18 19 20 16 O 0.000000 17 O 2.258152 0.000000 18 O 4.448477 4.501393 0.000000 19 O 3.625044 5.373529 4.178641 0.000000 20 O 3.827773 5.729175 5.997913 4.346917 0.000000 21 O 2.940671 2.746613 4.086827 5.509151 4.300322 22 O 4.233883 5.377261 5.341116 2.741919 6.497666 23 H 2.607543 3.584505 5.149905 3.338242 5.737728 24 H 3.203538 4.927802 5.884597 2.659987 5.090159 25 H 4.080449 5.122724 2.062343 2.456047 4.738194 26 H 3.766226 4.295521 2.690254 2.741165 6.136046 27 H 2.025069 4.282033 5.253419 2.691545 2.718489 28 H 3.345502 5.116001 3.895755 2.412329 2.471270 29 H 2.692677 4.035266 5.252870 4.795973 2.058254 30 H 3.363978 2.663229 2.404436 5.081777 5.500594 31 H 5.019680 6.177203 5.888418 5.955331 2.535412 32 H 4.888246 5.214453 2.411338 5.060594 5.009158 33 H 6.505472 6.904074 4.694967 6.831824 5.439052 34 H 6.567504 7.279687 5.863264 7.100793 4.632526 35 H 5.102554 5.173353 0.956920 4.290630 6.692114 36 H 4.284687 5.884696 4.583082 0.962117 5.268353 37 H 4.037196 5.877934 6.743419 5.060231 0.956364 38 H 2.877669 2.172221 4.664560 5.944289 4.828914 39 H 4.446375 5.183884 5.127514 3.350626 7.096072 40 H 3.135344 1.882999 5.368010 5.656449 6.956468 41 C 3.987867 2.967793 6.237505 6.205123 7.792818 42 Cl 5.399321 3.821713 7.376406 7.914485 9.169585 43 Cl 4.025795 3.801045 7.279496 6.239025 7.504425 44 Cl 4.793725 4.092344 6.028089 5.949727 8.487010 21 22 23 24 25 21 O 0.000000 22 O 6.739417 0.000000 23 H 5.320992 2.081665 0.000000 24 H 6.041606 2.025524 1.770650 0.000000 25 H 4.558583 4.441914 4.647673 4.745554 0.000000 26 H 5.157696 2.740761 3.037905 3.795602 2.510625 27 H 4.311518 3.999697 3.101802 2.443063 4.037138 28 H 4.056480 4.923240 4.666045 4.233278 2.307390 29 H 2.418860 6.464363 5.185306 5.188217 4.690267 30 H 2.054986 5.996969 4.919345 5.946901 3.634268 31 H 3.766358 8.229831 7.354300 7.148597 5.231942 32 H 3.392469 6.984244 6.516963 6.928287 2.895082 33 H 4.448388 9.051481 8.500290 8.713505 4.887348 34 H 4.632436 9.471119 8.790858 8.776413 5.628971 35 H 5.023919 5.240081 5.379291 6.091432 2.268310 36 H 6.314498 2.187001 3.385223 2.677194 2.985530 37 H 4.532416 6.977304 6.025265 5.382081 5.596202 38 H 0.966456 6.824536 5.187745 6.073158 5.231596 39 H 6.773941 0.957092 2.198981 2.784979 4.588047 40 H 4.600426 4.701976 2.901396 4.575648 5.899364 41 C 5.689595 4.771142 3.104089 4.776522 6.699010 42 Cl 6.505692 6.501397 4.875384 6.528060 8.158629 43 Cl 6.276628 4.728307 2.958677 4.180435 7.289892 44 Cl 6.627057 4.014577 3.099144 4.752904 6.473848 26 27 28 29 30 26 H 0.000000 27 H 4.285552 0.000000 28 H 4.017807 2.522142 0.000000 29 H 5.668512 2.868225 3.016453 0.000000 30 H 3.818053 4.867793 4.254521 4.011133 0.000000 31 H 7.058729 4.776403 3.576654 2.536905 5.150259 32 H 4.707932 5.436887 3.510925 4.333284 2.789865 33 H 6.958031 6.817335 4.775763 4.996286 4.648166 34 H 7.751850 6.594843 4.765693 4.464203 5.481214 35 H 2.549144 5.782563 4.427755 6.100861 3.273445 36 H 2.706084 3.436227 3.354825 5.716103 5.693686 37 H 6.796665 3.017943 3.362180 2.122510 5.975646 38 H 5.429993 4.523147 4.744079 2.822888 2.416150 39 H 2.446625 4.609181 5.404665 6.833305 5.799287 40 H 4.268277 4.887515 6.151998 5.545217 4.122053 41 C 4.802785 5.530059 6.993963 6.493338 5.179017 42 Cl 6.306299 7.111641 8.508425 7.639334 6.031965 43 Cl 5.575114 5.119672 7.106813 6.450112 6.224139 44 Cl 4.158535 6.045944 7.229194 7.438215 5.643070 31 32 33 34 35 31 H 0.000000 32 H 4.018345 0.000000 33 H 3.476879 2.304476 0.000000 34 H 2.290385 3.499672 1.717715 0.000000 35 H 6.713634 3.173327 5.385094 6.621646 0.000000 36 H 6.912441 5.775057 7.634787 7.993473 4.508416 37 H 2.848863 5.745473 6.060664 5.103955 7.474644 38 H 4.520436 4.287163 5.371884 5.514988 5.561802 39 H 8.635037 7.010371 9.182546 9.744641 4.951694 40 H 7.830246 6.662011 8.571369 9.018524 5.779132 41 C 8.839369 7.688842 9.644456 10.089439 6.539612 42 Cl 9.950799 8.747422 10.596387 11.086106 7.701156 43 Cl 8.942116 8.505790 10.336425 10.519874 7.624760 44 Cl 9.621572 7.912222 10.070088 10.707234 6.067180 36 37 38 39 40 36 H 0.000000 37 H 5.953757 0.000000 38 H 6.696148 4.918142 0.000000 39 H 2.824807 7.585123 6.807406 0.000000 40 H 5.890767 7.095886 4.044731 4.327553 0.000000 41 C 6.300255 7.898381 5.109629 4.327454 1.100237 42 Cl 8.034352 9.198192 5.769993 5.979465 2.359288 43 Cl 6.333665 7.460838 5.688049 4.577351 2.360016 44 Cl 5.793622 8.752633 6.238947 3.306603 2.377933 41 42 43 44 41 C 0.000000 42 Cl 1.773871 0.000000 43 Cl 1.773080 2.913523 0.000000 44 Cl 1.772014 2.912899 2.906224 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.397433 -0.954975 0.251917 2 6 0 -0.193324 -0.899070 0.093545 3 6 0 -1.144105 2.406697 -0.625333 4 6 0 2.140158 -0.153785 0.687223 5 6 0 1.550600 0.837704 1.694168 6 6 0 0.136250 1.209739 1.212699 7 6 0 0.228557 1.955457 -0.134127 8 6 0 0.846224 0.949208 -1.112478 9 6 0 2.256682 0.578250 -0.649338 10 6 0 3.020042 -0.227832 -1.683234 11 6 0 1.185018 -1.346291 0.626329 12 7 0 4.219555 -0.786647 -1.053627 13 7 0 3.470994 -0.562319 1.114158 14 7 0 5.530155 -1.500609 0.698821 15 8 0 -0.691101 0.081144 1.054374 16 8 0 0.017185 -0.185671 -1.182353 17 8 0 -1.004828 -1.868821 -0.077028 18 8 0 1.569150 0.222479 2.966595 19 8 0 1.071273 3.087266 -0.034432 20 8 0 3.428929 0.614797 -2.722190 21 8 0 1.690949 -2.385042 -0.177949 22 8 0 -1.635716 3.464919 0.183982 23 1 0 -1.836978 1.569778 -0.653433 24 1 0 -1.034802 2.806205 -1.634739 25 1 0 2.165089 1.739985 1.703547 26 1 0 -0.329140 1.847055 1.969240 27 1 0 0.894310 1.385152 -2.111908 28 1 0 2.825762 1.496642 -0.493802 29 1 0 2.412304 -1.047897 -2.060122 30 1 0 1.021640 -1.709195 1.643650 31 1 0 4.918088 -1.151532 -1.677776 32 1 0 3.599732 -0.743790 2.096185 33 1 0 5.669486 -1.666582 1.677640 34 1 0 6.272313 -1.745881 0.071135 35 1 0 1.340771 0.872619 3.630566 36 1 0 0.521949 3.801677 0.302509 37 1 0 3.256444 0.191495 -3.562248 38 1 0 0.895475 -2.836977 -0.489416 39 1 0 -2.145507 3.092109 0.903114 40 1 0 -2.723455 -1.106928 0.030313 41 6 0 -3.770676 -0.792893 -0.093102 42 17 0 -4.803607 -2.212414 0.161129 43 17 0 -3.969654 -0.168930 -1.740795 44 17 0 -4.153345 0.471419 1.088047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3031851 0.1077084 0.1006895 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3397.8629687617 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3397.8171706987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69008 LenP2D= 141683. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.54D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 0.006716 -0.002672 0.001826 Ang= 0.85 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2588 1760. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1251 448. Error on total polarization charges = 0.01137 SCF Done: E(RwB97XD) = -2614.94062647 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 69008 LenP2D= 141683. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237626 0.000056553 0.000388591 2 6 -0.000670634 0.000130821 -0.000080609 3 6 0.000270613 0.000262747 0.000071921 4 6 -0.000246984 -0.000059862 -0.000215827 5 6 0.000201222 0.000071174 -0.000094173 6 6 0.000070317 -0.000029956 0.000080551 7 6 0.000122785 0.000003329 -0.000082197 8 6 -0.000047795 0.000185678 0.000010598 9 6 -0.000042989 0.000078888 -0.000123492 10 6 0.000001492 0.000368720 0.000310677 11 6 -0.000488636 -0.000012678 -0.000117181 12 7 0.000063692 0.000207592 -0.000284826 13 7 -0.000194030 -0.000120340 -0.000188374 14 7 -0.000070560 -0.000012792 -0.000118829 15 8 0.000030288 0.000169607 0.000124026 16 8 -0.000047538 -0.000129334 0.000212293 17 8 0.000113777 0.000049424 0.000210678 18 8 0.000101488 -0.000060671 0.000155707 19 8 0.000077959 -0.000125029 0.000080258 20 8 0.000047906 0.000126522 -0.000125248 21 8 -0.000264862 -0.000806094 0.000445040 22 8 -0.000150307 -0.000274836 -0.000026526 23 1 0.000038456 0.000006057 -0.000043692 24 1 0.000010221 -0.000011806 0.000135866 25 1 -0.000003164 0.000083992 0.000073575 26 1 -0.000038799 -0.000025732 -0.000005769 27 1 0.000012402 0.000008772 -0.000050480 28 1 -0.000006576 -0.000006207 0.000017829 29 1 0.000035579 0.000050438 -0.000277152 30 1 0.000067637 -0.000092715 0.000092448 31 1 -0.000003655 0.000012885 0.000013693 32 1 0.000024424 0.000115131 -0.000072659 33 1 -0.000006848 -0.000082077 0.000032865 34 1 -0.000012557 0.000007658 0.000024407 35 1 0.000014802 -0.000002004 0.000034748 36 1 -0.000137777 0.000106223 0.000032673 37 1 -0.000005725 -0.000052491 -0.000003480 38 1 0.000329185 0.000002703 0.000051853 39 1 -0.000038489 0.000081386 -0.000152149 40 1 0.000604519 -0.000534791 -0.001126208 41 6 -0.000406557 0.000254736 -0.000103723 42 17 0.000092667 -0.000726849 0.000789825 43 17 -0.000114624 0.000365091 -0.000382578 44 17 0.000430048 0.000360135 0.000285051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126208 RMS 0.000237671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060119 RMS 0.000188650 Search for a local minimum. Step number 26 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 DE= -9.58D-04 DEPred=-1.02D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4090D-02 6.0134D-01 Trust test= 9.38D-01 RLast= 2.00D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00310 0.00428 0.00909 0.01044 0.01122 Eigenvalues --- 0.01238 0.01332 0.01442 0.01499 0.01509 Eigenvalues --- 0.01540 0.01637 0.01687 0.01819 0.01856 Eigenvalues --- 0.01987 0.02125 0.02362 0.02556 0.02598 Eigenvalues --- 0.02656 0.02886 0.03017 0.03228 0.03562 Eigenvalues --- 0.03941 0.04327 0.04618 0.04800 0.04938 Eigenvalues --- 0.05063 0.05089 0.05263 0.05422 0.05579 Eigenvalues --- 0.05669 0.05688 0.05906 0.05945 0.06037 Eigenvalues --- 0.06241 0.06444 0.06619 0.06838 0.07152 Eigenvalues --- 0.07566 0.07752 0.08012 0.08628 0.08871 Eigenvalues --- 0.09596 0.10161 0.10958 0.11345 0.11499 Eigenvalues --- 0.11886 0.12709 0.13599 0.13861 0.14425 Eigenvalues --- 0.14525 0.15356 0.15512 0.15926 0.15932 Eigenvalues --- 0.15967 0.16001 0.16003 0.16007 0.16025 Eigenvalues --- 0.16304 0.17398 0.18145 0.18326 0.21341 Eigenvalues --- 0.22057 0.22214 0.23108 0.23686 0.24831 Eigenvalues --- 0.25059 0.25908 0.26479 0.26572 0.27108 Eigenvalues --- 0.27999 0.28573 0.28944 0.29504 0.29656 Eigenvalues --- 0.30023 0.30670 0.31449 0.32336 0.33090 Eigenvalues --- 0.34123 0.34377 0.34537 0.34575 0.34616 Eigenvalues --- 0.34687 0.34728 0.35249 0.35619 0.36938 Eigenvalues --- 0.39097 0.40756 0.42258 0.43351 0.43387 Eigenvalues --- 0.44478 0.45418 0.45838 0.46448 0.46760 Eigenvalues --- 0.47288 0.47300 0.53825 0.54996 0.55400 Eigenvalues --- 0.56138 0.56218 0.56288 0.58394 0.59173 Eigenvalues --- 0.74910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-1.77453918D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42032 0.00000 0.00000 0.06366 0.51603 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00904558 RMS(Int)= 0.00006407 Iteration 2 RMS(Cart)= 0.00011355 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51015 -0.00008 -0.00002 0.00000 -0.00002 2.51013 R2 2.50410 -0.00027 -0.00017 0.00000 -0.00017 2.50393 R3 2.52156 0.00004 -0.00001 0.00000 -0.00001 2.52155 R4 2.91759 0.00023 0.00065 0.00000 0.00065 2.91824 R5 2.75913 0.00027 0.00063 0.00000 0.00063 2.75975 R6 2.79089 -0.00024 0.00114 0.00000 0.00114 2.79204 R7 2.41120 0.00022 -0.00110 0.00000 -0.00110 2.41010 R8 2.88399 0.00013 0.00088 0.00000 0.00088 2.88486 R9 2.68348 -0.00029 0.00001 0.00000 0.00001 2.68349 R10 2.05390 0.00004 0.00049 0.00000 0.00049 2.05439 R11 2.06184 -0.00003 -0.00012 0.00000 -0.00012 2.06172 R12 2.89355 0.00033 0.00027 0.00000 0.00027 2.89382 R13 2.88816 -0.00033 -0.00058 0.00000 -0.00058 2.88758 R14 2.88953 -0.00070 -0.00035 0.00000 -0.00035 2.88918 R15 2.75168 -0.00000 0.00002 0.00000 0.00002 2.75170 R16 2.90957 0.00008 -0.00018 0.00000 -0.00018 2.90939 R17 2.67108 -0.00003 -0.00001 0.00000 -0.00001 2.67107 R18 2.06300 0.00000 -0.00002 0.00000 -0.00002 2.06298 R19 2.91444 0.00002 0.00015 0.00000 0.00015 2.91459 R20 2.66130 0.00017 -0.00029 0.00000 -0.00029 2.66101 R21 2.06587 -0.00004 0.00003 0.00000 0.00003 2.06590 R22 2.89765 0.00011 0.00033 0.00000 0.00033 2.89798 R23 2.67321 0.00010 0.00010 0.00000 0.00010 2.67332 R24 2.89165 -0.00012 0.00011 0.00000 0.00011 2.89176 R25 2.65917 -0.00040 -0.00088 0.00000 -0.00088 2.65829 R26 2.06250 0.00001 0.00007 0.00000 0.00007 2.06258 R27 2.86680 -0.00019 -0.00027 0.00000 -0.00027 2.86654 R28 2.06274 0.00002 0.00003 0.00000 0.00003 2.06276 R29 2.76928 -0.00011 -0.00013 0.00000 -0.00013 2.76915 R30 2.64335 -0.00008 -0.00000 0.00000 -0.00000 2.64335 R31 2.05615 0.00028 0.00027 0.00000 0.00027 2.05642 R32 2.66031 -0.00027 0.00003 0.00000 0.00003 2.66034 R33 2.06433 -0.00006 -0.00005 0.00000 -0.00005 2.06428 R34 1.89976 -0.00001 0.00001 0.00000 0.00001 1.89977 R35 1.90280 0.00005 0.00000 0.00000 0.00000 1.90280 R36 1.89449 -0.00004 -0.00000 0.00000 -0.00000 1.89449 R37 1.89439 -0.00000 0.00001 0.00000 0.00001 1.89441 R38 3.55835 0.00062 0.02976 0.00000 0.02976 3.58811 R39 1.80832 0.00004 -0.00000 0.00000 -0.00000 1.80831 R40 1.81814 -0.00011 0.00006 0.00000 0.00006 1.81819 R41 1.80727 0.00002 -0.00000 0.00000 -0.00000 1.80726 R42 1.82634 0.00009 0.00003 0.00000 0.00003 1.82637 R43 1.80864 0.00007 -0.00003 0.00000 -0.00003 1.80862 R44 2.07915 -0.00017 -0.00217 0.00000 -0.00217 2.07697 R45 3.35213 -0.00106 0.00019 0.00000 0.00019 3.35232 R46 3.35064 -0.00018 -0.00093 0.00000 -0.00093 3.34970 R47 3.34862 0.00055 0.00070 0.00000 0.00070 3.34932 A1 2.10408 -0.00011 -0.00032 0.00000 -0.00032 2.10376 A2 2.08826 -0.00010 -0.00006 0.00000 -0.00006 2.08820 A3 2.09063 0.00021 0.00040 0.00000 0.00040 2.09102 A4 1.84600 -0.00003 0.00037 0.00000 0.00037 1.84637 A5 1.88683 -0.00016 -0.00068 0.00000 -0.00068 1.88614 A6 1.97553 0.00036 0.00313 0.00000 0.00313 1.97866 A7 1.86797 0.00003 -0.00037 0.00000 -0.00037 1.86760 A8 1.96209 -0.00015 -0.00130 0.00000 -0.00130 1.96079 A9 1.92015 -0.00007 -0.00125 0.00000 -0.00125 1.91889 A10 1.92653 0.00008 0.00009 0.00000 0.00009 1.92662 A11 1.93267 0.00007 0.00096 0.00000 0.00096 1.93363 A12 1.89223 -0.00010 -0.00027 0.00000 -0.00027 1.89197 A13 1.94751 -0.00004 0.00062 0.00000 0.00062 1.94812 A14 1.86406 -0.00006 -0.00102 0.00000 -0.00102 1.86304 A15 1.89853 0.00004 -0.00050 0.00000 -0.00050 1.89803 A16 1.86953 -0.00001 0.00028 0.00000 0.00028 1.86980 A17 1.86573 0.00013 0.00180 0.00000 0.00180 1.86753 A18 1.91852 0.00003 0.00013 0.00000 0.00013 1.91865 A19 1.96746 -0.00020 -0.00181 0.00000 -0.00181 1.96565 A20 1.89769 0.00016 -0.00003 0.00000 -0.00003 1.89767 A21 1.94311 -0.00010 -0.00030 0.00000 -0.00029 1.94282 A22 1.88022 -0.00006 0.00003 0.00000 0.00003 1.88025 A23 1.88084 0.00014 0.00039 0.00000 0.00039 1.88123 A24 1.90086 0.00003 0.00025 0.00000 0.00025 1.90110 A25 1.98093 -0.00005 0.00007 0.00000 0.00007 1.98100 A26 1.89657 0.00005 -0.00012 0.00000 -0.00012 1.89645 A27 1.92263 -0.00011 -0.00058 0.00000 -0.00058 1.92204 A28 1.91233 0.00002 -0.00001 0.00000 -0.00001 1.91232 A29 1.96187 0.00003 -0.00001 0.00000 -0.00001 1.96185 A30 1.89180 -0.00005 -0.00031 0.00000 -0.00031 1.89149 A31 1.90125 -0.00003 -0.00006 0.00000 -0.00006 1.90120 A32 1.92617 -0.00001 0.00009 0.00000 0.00009 1.92626 A33 1.87014 0.00005 0.00031 0.00000 0.00031 1.87045 A34 1.95003 0.00008 0.00014 0.00000 0.00014 1.95017 A35 1.92941 0.00001 -0.00014 0.00000 -0.00014 1.92927 A36 1.89857 -0.00001 0.00049 0.00000 0.00049 1.89906 A37 1.83796 -0.00006 -0.00020 0.00000 -0.00020 1.83776 A38 1.94011 -0.00006 -0.00037 0.00000 -0.00037 1.93974 A39 1.90715 0.00004 0.00004 0.00000 0.00004 1.90719 A40 1.91481 0.00004 0.00125 0.00000 0.00125 1.91606 A41 1.90034 0.00009 -0.00036 0.00000 -0.00036 1.89998 A42 1.91759 0.00002 0.00011 0.00000 0.00011 1.91771 A43 1.94182 -0.00011 -0.00052 0.00000 -0.00052 1.94129 A44 1.91068 0.00003 -0.00030 0.00000 -0.00030 1.91037 A45 1.87824 -0.00007 -0.00020 0.00000 -0.00020 1.87803 A46 1.88654 0.00018 0.00031 0.00000 0.00031 1.88685 A47 1.96044 -0.00019 -0.00147 0.00000 -0.00147 1.95897 A48 1.89455 -0.00002 0.00084 0.00000 0.00084 1.89539 A49 1.96747 -0.00008 -0.00072 0.00000 -0.00072 1.96675 A50 1.89622 -0.00009 0.00011 0.00000 0.00011 1.89633 A51 1.85650 0.00020 0.00104 0.00000 0.00104 1.85754 A52 1.89831 0.00006 -0.00003 0.00000 -0.00002 1.89829 A53 1.91050 -0.00002 0.00006 0.00000 0.00006 1.91055 A54 1.93423 -0.00001 -0.00019 0.00000 -0.00019 1.93404 A55 1.88552 -0.00000 0.00016 0.00000 0.00016 1.88568 A56 1.89505 0.00002 0.00014 0.00000 0.00014 1.89519 A57 1.93908 -0.00004 -0.00013 0.00000 -0.00013 1.93895 A58 1.92356 0.00018 -0.00006 0.00000 -0.00006 1.92350 A59 1.91498 0.00010 -0.00052 0.00000 -0.00052 1.91446 A60 1.85884 -0.00009 0.00029 0.00000 0.00029 1.85913 A61 1.95381 -0.00044 -0.00184 0.00000 -0.00184 1.95197 A62 1.89170 -0.00004 0.00085 0.00000 0.00085 1.89255 A63 1.91843 0.00031 0.00142 0.00000 0.00142 1.91985 A64 2.18978 0.00006 -0.00009 0.00000 -0.00009 2.18969 A65 2.06141 -0.00005 -0.00004 0.00000 -0.00004 2.06137 A66 2.02686 -0.00000 0.00010 0.00000 0.00010 2.02696 A67 2.13097 -0.00004 -0.00045 0.00000 -0.00045 2.13053 A68 2.08497 0.00003 0.00006 0.00000 0.00006 2.08503 A69 2.04134 -0.00001 -0.00010 0.00000 -0.00010 2.04124 A70 2.10910 0.00002 0.00016 0.00000 0.00016 2.10926 A71 2.11624 0.00002 -0.00014 0.00000 -0.00014 2.11610 A72 2.05775 -0.00003 -0.00003 0.00000 -0.00003 2.05772 A73 1.99512 -0.00011 0.00043 0.00000 0.00043 1.99555 A74 2.01601 0.00008 -0.00011 0.00000 -0.00011 2.01590 A75 1.83936 0.00074 0.00847 0.00000 0.00847 1.84783 A76 1.90263 -0.00002 -0.00006 0.00000 -0.00006 1.90257 A77 1.85318 -0.00001 -0.00012 0.00000 -0.00012 1.85306 A78 1.91036 0.00008 0.00014 0.00000 0.00014 1.91050 A79 1.80633 -0.00056 -0.00052 0.00000 -0.00052 1.80581 A80 1.89901 -0.00027 -0.00001 0.00000 -0.00001 1.89900 A81 1.88574 -0.00006 -0.00076 0.00000 -0.00077 1.88497 A82 1.88756 0.00019 -0.00203 0.00000 -0.00203 1.88554 A83 1.91179 0.00051 0.00171 0.00000 0.00172 1.91351 A84 1.92778 -0.00052 -0.00079 0.00000 -0.00081 1.92697 A85 1.92803 -0.00049 -0.00101 0.00000 -0.00102 1.92701 A86 1.92208 0.00038 0.00281 0.00000 0.00283 1.92491 A87 3.23640 0.00016 0.00747 0.00000 0.00748 3.24388 A88 2.95266 0.00084 0.02281 0.00000 0.02281 2.97546 D1 -0.04513 0.00013 0.00127 0.00000 0.00128 -0.04385 D2 -3.07342 0.00010 0.00156 0.00000 0.00156 -3.07185 D3 3.11917 0.00002 0.00031 0.00000 0.00031 3.11948 D4 0.09088 -0.00002 0.00060 0.00000 0.00060 0.09148 D5 0.19122 -0.00016 -0.00076 0.00000 -0.00076 0.19045 D6 3.08280 -0.00024 -0.00307 0.00000 -0.00307 3.07973 D7 -2.97312 -0.00005 0.00020 0.00000 0.00020 -2.97292 D8 -0.08154 -0.00013 -0.00211 0.00000 -0.00211 -0.08364 D9 -3.10248 -0.00001 -0.00038 0.00000 -0.00038 -3.10286 D10 0.05371 0.00007 0.00054 0.00000 0.00054 0.05425 D11 0.06165 -0.00012 -0.00133 0.00000 -0.00133 0.06032 D12 -3.06535 -0.00004 -0.00041 0.00000 -0.00041 -3.06576 D13 -1.07365 0.00005 0.00201 0.00000 0.00201 -1.07164 D14 3.05035 0.00042 0.00473 0.00000 0.00473 3.05508 D15 0.97474 0.00004 0.00315 0.00000 0.00315 0.97789 D16 0.92229 -0.00000 0.00146 0.00000 0.00146 0.92375 D17 -1.23689 0.00037 0.00418 0.00000 0.00418 -1.23271 D18 2.97068 -0.00001 0.00260 0.00000 0.00260 2.97328 D19 3.05387 0.00003 0.00143 0.00000 0.00143 3.05530 D20 0.89469 0.00040 0.00415 0.00000 0.00415 0.89884 D21 -1.18092 0.00003 0.00257 0.00000 0.00257 -1.17835 D22 1.04126 -0.00012 0.00001 0.00000 0.00002 1.04127 D23 -0.96764 0.00006 0.00079 0.00000 0.00079 -0.96686 D24 -3.07781 0.00021 0.00336 0.00000 0.00336 -3.07445 D25 -1.02767 0.00012 0.00018 0.00000 0.00018 -1.02749 D26 0.95371 0.00003 0.00010 0.00000 0.00010 0.95381 D27 3.09028 -0.00017 -0.00245 0.00000 -0.00245 3.08783 D28 2.71784 0.00043 0.00913 0.00000 0.00913 2.72697 D29 0.62745 0.00032 0.00735 0.00000 0.00734 0.63479 D30 -1.45249 0.00042 0.00949 0.00000 0.00949 -1.44299 D31 1.23488 0.00002 0.00025 0.00000 0.00025 1.23513 D32 -3.00752 0.00000 -0.00000 0.00000 -0.00000 -3.00753 D33 -0.91343 0.00005 0.00028 0.00000 0.00028 -0.91315 D34 -0.93061 -0.00003 -0.00129 0.00000 -0.00129 -0.93189 D35 1.11017 -0.00005 -0.00154 0.00000 -0.00154 1.10863 D36 -3.07892 0.00000 -0.00126 0.00000 -0.00126 -3.08018 D37 -3.01213 -0.00006 -0.00108 0.00000 -0.00108 -3.01322 D38 -0.97136 -0.00008 -0.00133 0.00000 -0.00133 -0.97269 D39 1.12274 -0.00003 -0.00106 0.00000 -0.00106 1.12168 D40 -1.58184 -0.00012 0.00102 0.00000 0.00102 -1.58082 D41 0.57508 0.00001 0.00276 0.00000 0.00276 0.57784 D42 2.64775 -0.00001 0.00188 0.00000 0.00188 2.64963 D43 1.10509 -0.00009 0.00032 0.00000 0.00031 1.10541 D44 -3.03449 -0.00011 0.00065 0.00000 0.00065 -3.03385 D45 -0.94899 -0.00013 0.00031 0.00000 0.00031 -0.94868 D46 -1.00793 0.00008 0.00132 0.00000 0.00132 -1.00661 D47 1.13567 0.00007 0.00165 0.00000 0.00165 1.13733 D48 -3.06201 0.00004 0.00131 0.00000 0.00131 -3.06069 D49 -3.11915 0.00010 0.00051 0.00000 0.00051 -3.11864 D50 -0.97555 0.00009 0.00084 0.00000 0.00084 -0.97471 D51 1.10995 0.00006 0.00050 0.00000 0.00050 1.11046 D52 -1.10967 0.00008 0.00131 0.00000 0.00131 -1.10836 D53 2.99192 0.00019 0.00301 0.00000 0.00301 2.99493 D54 0.94407 0.00006 0.00206 0.00000 0.00206 0.94614 D55 0.93770 0.00012 0.00267 0.00000 0.00267 0.94036 D56 -1.24390 0.00022 0.00437 0.00000 0.00437 -1.23953 D57 2.99144 0.00010 0.00342 0.00000 0.00342 2.99486 D58 3.10104 -0.00003 0.00102 0.00000 0.00102 3.10206 D59 0.91944 0.00007 0.00272 0.00000 0.00272 0.92216 D60 -1.12841 -0.00005 0.00177 0.00000 0.00177 -1.12663 D61 1.10311 -0.00009 -0.00218 0.00000 -0.00218 1.10093 D62 -3.04360 -0.00014 -0.00416 0.00000 -0.00416 -3.04776 D63 -0.92483 -0.00006 -0.00297 0.00000 -0.00297 -0.92780 D64 -0.94650 -0.00004 -0.00263 0.00000 -0.00263 -0.94914 D65 1.18998 -0.00009 -0.00461 0.00000 -0.00461 1.18536 D66 -2.97444 -0.00001 -0.00343 0.00000 -0.00343 -2.97787 D67 -3.08456 -0.00003 -0.00106 0.00000 -0.00106 -3.08562 D68 -0.94808 -0.00008 -0.00304 0.00000 -0.00304 -0.95112 D69 1.17069 0.00000 -0.00185 0.00000 -0.00185 1.16884 D70 -2.66557 -0.00013 -0.00191 0.00000 -0.00191 -2.66748 D71 0.72013 -0.00006 0.00032 0.00000 0.00032 0.72045 D72 -0.62416 -0.00003 -0.00152 0.00000 -0.00152 -0.62567 D73 2.76154 0.00004 0.00071 0.00000 0.00071 2.76225 D74 1.55359 -0.00024 -0.00404 0.00000 -0.00404 1.54955 D75 -1.34389 -0.00017 -0.00182 0.00000 -0.00182 -1.34571 D76 -1.12592 -0.00002 -0.00079 0.00000 -0.00079 -1.12671 D77 0.99061 -0.00003 -0.00087 0.00000 -0.00087 0.98974 D78 3.05437 0.00001 -0.00070 0.00000 -0.00070 3.05367 D79 3.07635 -0.00013 -0.00134 0.00000 -0.00134 3.07501 D80 -1.09030 -0.00014 -0.00142 0.00000 -0.00142 -1.09173 D81 0.97346 -0.00010 -0.00125 0.00000 -0.00125 0.97221 D82 0.93093 0.00001 -0.00054 0.00000 -0.00054 0.93039 D83 3.04747 -0.00000 -0.00063 0.00000 -0.00063 3.04684 D84 -1.17196 0.00004 -0.00046 0.00000 -0.00046 -1.17241 D85 2.98062 0.00002 -0.00053 0.00000 -0.00053 2.98009 D86 -1.22201 0.00001 -0.00019 0.00000 -0.00019 -1.22220 D87 0.90900 -0.00005 -0.00073 0.00000 -0.00073 0.90827 D88 -3.09438 0.00005 -0.00057 0.00000 -0.00057 -3.09494 D89 1.09349 0.00004 -0.00035 0.00000 -0.00035 1.09314 D90 -0.96984 0.00006 -0.00010 0.00000 -0.00010 -0.96994 D91 1.03610 0.00003 -0.00051 0.00000 -0.00051 1.03559 D92 -1.05922 0.00001 -0.00029 0.00000 -0.00029 -1.05951 D93 -3.12255 0.00003 -0.00004 0.00000 -0.00004 -3.12259 D94 -1.01252 -0.00000 -0.00090 0.00000 -0.00090 -1.01343 D95 -3.10784 -0.00002 -0.00069 0.00000 -0.00069 -3.10853 D96 1.11201 0.00000 -0.00043 0.00000 -0.00043 1.11158 D97 -1.03994 -0.00007 -0.00042 0.00000 -0.00042 -1.04035 D98 1.08293 -0.00005 -0.00048 0.00000 -0.00048 1.08245 D99 -3.11642 -0.00005 -0.00023 0.00000 -0.00023 -3.11665 D100 3.07867 0.00003 0.00137 0.00000 0.00137 3.08004 D101 -1.07563 -0.00003 0.00128 0.00000 0.00128 -1.07435 D102 0.97731 -0.00005 0.00088 0.00000 0.00088 0.97820 D103 -1.09563 0.00009 0.00134 0.00000 0.00134 -1.09429 D104 1.03325 0.00003 0.00125 0.00000 0.00125 1.03450 D105 3.08619 0.00001 0.00086 0.00000 0.00086 3.08705 D106 0.98974 0.00001 0.00082 0.00000 0.00082 0.99056 D107 3.11862 -0.00005 0.00073 0.00000 0.00073 3.11935 D108 -1.11162 -0.00007 0.00034 0.00000 0.00034 -1.11128 D109 0.67464 0.00009 -0.00211 0.00000 -0.00211 0.67253 D110 -1.47962 0.00004 -0.00239 0.00000 -0.00239 -1.48200 D111 2.78249 0.00012 -0.00196 0.00000 -0.00196 2.78053 D112 1.13334 -0.00004 -0.00173 0.00000 -0.00173 1.13161 D113 -2.97243 -0.00021 -0.00388 0.00000 -0.00388 -2.97631 D114 -0.91933 -0.00006 -0.00295 0.00000 -0.00295 -0.92228 D115 -0.97058 -0.00010 -0.00177 0.00000 -0.00177 -0.97235 D116 1.20684 -0.00027 -0.00392 0.00000 -0.00392 1.20292 D117 -3.02325 -0.00012 -0.00299 0.00000 -0.00299 -3.02624 D118 -3.04429 0.00003 -0.00100 0.00000 -0.00100 -3.04529 D119 -0.86688 -0.00014 -0.00315 0.00000 -0.00315 -0.87003 D120 1.18623 0.00001 -0.00222 0.00000 -0.00222 1.18400 D121 -1.04175 -0.00006 -0.00120 0.00000 -0.00120 -1.04295 D122 1.07068 -0.00002 -0.00021 0.00000 -0.00021 1.07047 D123 -3.11946 -0.00009 -0.00102 0.00000 -0.00102 -3.12048 D124 -0.78729 -0.00004 -0.00210 0.00000 -0.00210 -0.78940 D125 -2.84378 -0.00005 -0.00231 0.00000 -0.00231 -2.84609 D126 1.29470 0.00002 -0.00206 0.00000 -0.00206 1.29263 D127 -2.92373 -0.00007 -0.00086 0.00000 -0.00086 -2.92459 D128 1.30297 -0.00008 -0.00107 0.00000 -0.00107 1.30190 D129 -0.84174 -0.00001 -0.00082 0.00000 -0.00082 -0.84256 D130 1.28308 -0.00005 -0.00125 0.00000 -0.00125 1.28183 D131 -0.77340 -0.00006 -0.00146 0.00000 -0.00146 -0.77487 D132 -2.91811 0.00001 -0.00122 0.00000 -0.00121 -2.91933 D133 0.35991 0.00001 0.00042 0.00000 0.00042 0.36033 D134 -2.89299 0.00004 0.00013 0.00000 0.00013 -2.89286 D135 2.43214 0.00001 0.00057 0.00000 0.00057 2.43271 D136 -0.82075 0.00004 0.00028 0.00000 0.00028 -0.82048 D137 -1.74640 -0.00003 0.00059 0.00000 0.00058 -1.74581 D138 1.28389 0.00000 0.00029 0.00000 0.00029 1.28418 D139 -2.36171 0.00003 0.00072 0.00000 0.00072 -2.36098 D140 1.85701 -0.00002 0.00063 0.00000 0.00063 1.85764 D141 -0.21988 -0.00002 0.00044 0.00000 0.00044 -0.21945 D142 -0.53101 0.00001 -0.00003 0.00000 -0.00003 -0.53104 D143 -2.67238 0.00001 0.00168 0.00000 0.00168 -2.67070 D144 1.50751 0.00014 0.00085 0.00000 0.00085 1.50836 D145 -2.85189 0.00051 0.02142 0.00000 0.02143 -2.83046 D146 1.41022 0.00088 0.01944 0.00000 0.01941 1.42963 D147 -0.71127 -0.00011 0.01270 0.00000 0.01272 -0.69856 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.082422 0.001800 NO RMS Displacement 0.009046 0.001200 NO Predicted change in Energy=-6.096842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093450 -0.134606 0.675179 2 6 0 0.734832 1.260321 -1.443419 3 6 0 3.338564 -0.808120 -0.308046 4 6 0 -0.757073 0.507790 0.443732 5 6 0 0.327923 0.915855 1.444370 6 6 0 1.686891 0.820919 0.727080 7 6 0 1.970160 -0.647365 0.349330 8 6 0 0.854533 -1.035987 -0.628475 9 6 0 -0.502271 -0.952854 0.074266 10 6 0 -1.628023 -1.539910 -0.755824 11 6 0 -0.635183 1.447752 -0.755900 12 7 0 -2.907518 -1.155893 -0.153549 13 7 0 -2.069758 0.610630 1.065517 14 7 0 -4.317914 0.126293 1.136810 15 8 0 1.734973 1.609889 -0.438291 16 8 0 0.905343 -0.176777 -1.741131 17 8 0 0.862142 1.944148 -2.512410 18 8 0 0.023277 2.217022 1.904859 19 8 0 1.908615 -1.487526 1.485817 20 8 0 -1.542016 -2.935936 -0.737030 21 8 0 -1.667274 1.240483 -1.690618 22 8 0 4.371755 -0.619299 0.647667 23 1 0 3.443783 -0.129693 -1.150978 24 1 0 3.428554 -1.833478 -0.669789 25 1 0 0.323296 0.211551 2.278460 26 1 0 2.460152 1.195912 1.402797 27 1 0 1.015247 -2.053410 -0.989481 28 1 0 -0.456470 -1.541312 0.992490 29 1 0 -1.596175 -1.159248 -1.774787 30 1 0 -0.661863 2.477410 -0.392079 31 1 0 -3.716665 -1.658943 -0.474301 32 1 0 -2.235937 1.412908 1.650855 33 1 0 -4.484577 0.912036 1.736707 34 1 0 -5.096480 -0.461949 0.907105 35 1 0 0.603648 2.433345 2.634289 36 1 0 2.777712 -1.446775 1.896594 37 1 0 -1.669563 -3.275009 -1.622124 38 1 0 -1.273623 1.522977 -2.526861 39 1 0 4.615603 0.306117 0.659611 40 1 0 2.730237 2.174663 -2.762038 41 6 0 3.766855 2.276083 -3.112934 42 17 0 3.829018 3.632702 -4.254289 43 17 0 4.222485 0.766205 -3.922090 44 17 0 4.835886 2.580361 -1.732380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592388 0.000000 3 C 6.541495 3.513822 0.000000 4 C 2.434112 2.520600 4.367039 0.000000 5 C 3.660726 2.936590 3.886774 1.531342 0.000000 6 C 4.875180 2.410510 2.540331 2.480181 1.539582 7 C 5.099926 2.894694 1.526603 2.963291 2.517878 8 C 4.254241 2.439568 2.514957 2.475914 2.895460 9 C 2.782954 2.954985 3.862529 1.528041 2.461397 10 C 2.483973 3.727891 5.040140 2.527957 3.833714 11 C 3.254984 1.544265 4.591317 1.528889 2.460015 12 N 1.328303 4.557255 6.257664 2.783703 4.160957 13 N 1.325024 3.818715 5.757558 1.456137 2.446541 14 N 1.334347 5.785658 7.847445 3.647668 4.722478 15 O 5.253261 1.460398 2.904347 2.864067 2.450691 16 O 4.672331 1.477483 2.893595 2.829468 3.416822 17 O 5.488957 1.275370 4.308929 3.663845 4.122971 18 O 4.093440 3.554230 5.003954 2.380191 1.413469 19 O 5.244824 4.184359 2.392549 3.489000 2.876898 20 O 3.499819 4.826136 5.341506 3.724189 4.805358 21 O 3.085749 2.414873 5.582714 2.433260 3.730193 22 O 7.480974 4.597045 1.420043 5.255168 4.398182 23 H 6.787510 3.058771 1.087137 4.538356 4.187790 24 H 6.872528 4.174474 1.091016 4.923509 4.652141 25 H 3.790052 3.888659 4.101412 2.149693 1.091683 26 H 5.756926 3.328937 2.777541 3.426930 2.150944 27 H 4.830558 3.356413 2.722665 3.428552 3.900331 28 H 3.005524 3.898975 4.078143 2.142503 2.618613 29 H 3.048616 3.376050 5.160065 2.899128 4.286161 30 H 3.724820 2.130113 5.177373 2.141739 2.605893 31 H 2.008309 5.410834 7.108291 3.781098 5.164259 32 H 2.020414 4.292235 6.312315 2.112681 2.619747 33 H 2.039003 6.121825 8.266891 3.966041 4.821372 34 H 2.042810 6.518848 8.529150 4.470521 5.622378 35 H 4.909278 4.245102 5.161801 3.218362 1.948000 36 H 6.138745 4.759981 2.362811 4.292533 3.433365 37 H 4.143330 5.136367 5.735301 4.405675 5.563872 38 H 4.038863 2.297112 5.624004 3.181486 4.324838 39 H 7.721656 4.515930 1.951592 5.380792 4.401344 40 H 7.145804 2.560550 3.910132 5.021629 5.004956 41 C 8.199086 3.607245 4.190840 6.020188 5.869029 42 Cl 9.295850 4.806575 5.961063 7.271087 7.218978 43 Cl 8.687304 4.307166 4.039942 6.627456 6.632413 44 Cl 8.720193 4.317945 3.968943 6.349190 5.760561 6 7 8 9 10 6 C 0.000000 7 C 1.542335 0.000000 8 C 2.445087 1.533543 0.000000 9 C 2.892208 2.506372 1.530253 0.000000 10 C 4.331418 3.868453 2.536384 1.516906 0.000000 11 C 2.825628 3.521202 2.899042 2.543570 3.148311 12 N 5.078572 4.929831 3.793806 2.424528 1.465370 13 N 3.777720 4.291435 3.759313 2.425711 2.852585 14 N 6.058718 6.384242 5.587605 4.105202 3.686978 15 O 1.408146 2.402261 2.794996 3.440295 4.618637 16 O 2.774578 2.392764 1.406708 2.424735 3.040873 17 O 3.526493 4.016616 3.525687 4.116447 4.628734 18 O 2.470602 3.796674 4.206047 3.698024 4.890865 19 O 2.440033 1.414659 2.405246 2.844420 4.187542 20 O 5.165600 4.330486 3.060235 2.381572 1.398798 21 O 4.155926 4.577804 3.559490 3.046764 2.933593 22 O 3.047791 2.420217 3.764707 4.918961 6.230140 23 H 2.741794 2.165750 2.792596 4.213094 5.279023 24 H 3.468495 2.138313 2.695048 4.096402 5.065823 25 H 2.153486 2.677954 3.207621 2.625999 4.010255 26 H 1.093226 2.178888 3.418398 3.893345 5.371921 27 H 3.414595 2.163617 1.091469 2.155376 2.702805 28 H 3.200715 2.664831 2.145136 1.091566 2.104553 29 H 4.578092 4.182421 2.708356 2.158292 1.088212 30 H 3.084336 4.152283 3.833966 3.465495 4.147848 31 H 6.065596 5.834521 4.616026 3.336437 2.110888 32 H 4.073375 4.861064 4.554496 3.329873 3.857564 33 H 6.254172 6.783817 6.155889 4.701093 4.514936 34 H 6.905960 7.091043 6.172688 4.694822 3.994687 35 H 2.722274 4.071752 4.769154 4.386697 5.679786 36 H 2.774904 1.919693 3.200522 3.784591 5.143394 37 H 5.793200 4.902930 3.517331 3.103661 1.939786 38 H 4.454847 4.848194 3.831607 3.672953 3.555763 39 H 2.974378 2.829094 4.195957 5.302855 6.662893 40 H 3.885246 4.268744 4.287030 5.317433 6.067733 41 C 4.603201 4.874622 5.062012 6.229745 7.015874 42 Cl 6.108098 6.554971 6.617457 7.650083 8.293038 43 Cl 5.295943 5.031519 5.043699 6.422566 7.040729 44 Cl 4.365862 4.792090 5.490697 6.651579 7.727382 11 12 13 14 15 11 C 0.000000 12 N 3.507892 0.000000 13 N 2.465023 2.304034 0.000000 14 N 4.346391 2.301791 2.300841 0.000000 15 O 2.396832 5.411410 4.211405 6.428020 0.000000 16 O 2.446016 4.244643 4.165154 5.971332 2.361748 17 O 2.360872 5.420776 4.814132 6.591994 2.274980 18 O 2.846925 4.919671 2.768715 4.879240 2.964602 19 O 4.484647 5.098298 4.517340 6.441730 3.650523 20 O 4.476541 2.318102 4.013206 4.538076 5.611811 21 O 1.407789 3.105384 2.855694 4.032575 3.644183 22 O 5.595723 7.342867 6.571180 8.735302 3.619557 23 H 4.391171 6.510528 5.988327 8.095890 2.540492 24 H 5.223776 6.393077 6.262299 8.192208 3.844292 25 H 3.413827 4.268810 2.712416 4.780321 3.365846 26 H 3.782127 6.063421 4.579999 6.867096 2.021599 27 H 3.877707 4.110037 4.564798 6.141239 3.773801 28 H 3.467464 2.733055 2.690518 4.208620 4.096294 29 H 2.959407 2.085197 3.379953 4.187825 4.533309 30 H 1.092371 4.277939 2.755290 4.607815 2.549423 31 H 4.384790 1.005315 3.199110 2.478759 6.356644 32 H 2.890691 3.210239 1.006919 2.500850 4.491265 33 H 4.617133 3.215045 2.524419 1.002519 6.625739 34 H 5.129885 2.529446 3.215053 1.002476 7.264390 35 H 3.741587 5.743079 3.595890 5.637969 3.376199 36 H 5.202101 6.050582 5.331188 7.307511 3.985246 37 H 4.911696 2.860052 4.741494 5.118040 6.070795 38 H 1.884030 3.934281 3.790962 4.963962 3.663513 39 H 5.556775 7.706883 6.704590 8.948060 3.347123 40 H 3.984851 7.048482 6.335324 8.311033 2.590236 41 C 5.061588 8.067446 7.368802 9.383251 3.424336 42 Cl 6.077978 9.226463 8.498753 10.379371 4.799858 43 Cl 5.838339 8.290555 8.030738 9.946877 4.363069 44 Cl 5.671765 8.741431 7.706880 9.901856 3.497448 16 17 18 19 20 16 O 0.000000 17 O 2.257224 0.000000 18 O 4.449894 4.504489 0.000000 19 O 3.624612 5.371900 4.177771 0.000000 20 O 3.822400 5.722514 5.998557 4.352677 0.000000 21 O 2.937607 2.751078 4.091338 5.506247 4.285731 22 O 4.232989 5.373521 5.341769 2.742876 6.500529 23 H 2.606564 3.580389 5.152191 3.339631 5.736248 24 H 3.202972 4.924650 5.884834 2.660176 5.091807 25 H 4.080036 5.122957 2.061917 2.455276 4.741228 26 H 3.766429 4.294454 2.689440 2.740788 6.137456 27 H 2.024552 4.280564 5.253361 2.691735 2.717015 28 H 3.345023 5.115808 3.897133 2.416587 2.472777 29 H 2.687745 4.027217 5.249916 4.798215 2.058274 30 H 3.364637 2.665101 2.411046 5.084739 5.495268 31 H 5.016436 6.172651 5.888181 5.959465 2.535515 32 H 4.888794 5.216616 2.411465 5.061330 5.009587 33 H 6.506313 6.907073 4.695957 6.833282 5.439203 34 H 6.566304 7.279256 5.863814 7.103384 4.632279 35 H 5.103729 5.176354 0.956919 4.288957 6.693193 36 H 4.283889 5.882779 4.583709 0.962147 5.273862 37 H 4.030303 5.868708 6.742975 5.065348 0.956363 38 H 2.873051 2.176944 4.669453 5.940653 4.812217 39 H 4.445535 5.180090 5.127538 3.350754 7.097731 40 H 3.146706 1.898745 5.395308 5.668418 6.962113 41 C 4.010813 2.984656 6.260679 6.226261 7.809876 42 Cl 5.419960 3.832455 7.377188 7.928020 9.185102 43 Cl 4.080347 3.829706 7.327452 6.299108 7.555125 44 Cl 4.801152 4.099251 6.043404 5.955956 8.491047 21 22 23 24 25 21 O 0.000000 22 O 6.737672 0.000000 23 H 5.318975 2.082298 0.000000 24 H 6.038111 2.024735 1.770496 0.000000 25 H 4.557922 4.442951 4.649186 4.745202 0.000000 26 H 5.158182 2.742159 3.040809 3.796132 2.510359 27 H 4.305490 4.000384 3.102347 2.444305 4.035875 28 H 4.050124 4.927551 4.668950 4.235793 2.309607 29 H 2.402260 6.463437 5.181727 5.188786 4.689592 30 H 2.055977 6.000665 4.922321 5.949151 3.638192 31 H 3.753146 8.231780 7.353130 7.150023 5.234284 32 H 3.393899 6.985545 6.518366 6.928987 2.896001 33 H 4.448779 9.053486 8.501930 8.714741 4.888744 34 H 4.626651 9.473095 8.791029 8.777465 5.631003 35 H 5.028401 5.240604 5.381800 6.091207 2.267505 36 H 6.312475 2.187580 3.386155 2.675717 2.986641 37 H 4.516012 6.978701 6.021735 5.382912 5.598405 38 H 0.966471 6.821822 5.184428 6.068358 5.230784 39 H 6.772825 0.957078 2.200301 2.784647 4.588410 40 H 4.621551 4.703922 2.900813 4.574969 5.920624 41 C 5.711848 4.784481 3.121123 4.792901 6.722166 42 Cl 6.519535 6.511777 4.892296 6.548903 8.165241 43 Cl 6.316143 4.777508 3.014643 4.238648 7.345620 44 Cl 6.639888 4.014706 3.101673 4.753068 6.485489 26 27 28 29 30 26 H 0.000000 27 H 4.285888 0.000000 28 H 4.020874 2.521191 0.000000 29 H 5.665475 2.869800 3.017072 0.000000 30 H 3.822407 4.868051 4.255508 4.001263 0.000000 31 H 7.058807 4.776191 3.576896 2.537211 5.142761 32 H 4.707639 5.436629 3.511034 4.331317 2.790063 33 H 6.958544 6.817186 4.774769 4.996366 4.647071 34 H 7.752218 6.594163 4.764662 4.464405 5.476636 35 H 2.548415 5.782049 4.429136 6.098024 3.280604 36 H 2.707115 3.435654 3.359505 5.717744 5.698064 37 H 6.796603 3.016743 3.363556 2.122530 5.968148 38 H 5.430493 4.515862 4.737451 2.804280 2.417124 39 H 2.447453 4.609712 5.408301 6.830796 5.802776 40 H 4.286811 4.894870 6.169283 5.550448 4.149061 41 C 4.823491 5.552019 7.018795 6.508013 5.201647 42 Cl 6.309862 7.134995 8.524348 7.651368 6.034847 43 Cl 5.625379 5.180425 7.167311 6.494234 6.264667 44 Cl 4.170150 6.051531 7.240314 7.440288 5.659705 31 32 33 34 35 31 H 0.000000 32 H 4.018098 0.000000 33 H 3.476805 2.305347 0.000000 34 H 2.290189 3.500137 1.717702 0.000000 35 H 6.713810 3.173590 5.386099 6.622488 0.000000 36 H 6.916870 5.777097 7.637433 7.996991 4.508445 37 H 2.849525 5.745410 6.061138 5.104318 7.474612 38 H 4.506226 4.288528 5.372289 5.508747 5.566900 39 H 8.635618 7.010787 9.183711 9.745549 4.951790 40 H 7.841736 6.687061 8.595724 9.037247 5.806000 41 C 8.857194 7.711826 9.667770 10.110205 6.562102 42 Cl 9.961282 8.751107 10.602354 11.093722 7.700258 43 Cl 8.988809 8.554949 10.385383 10.567525 7.672121 44 Cl 9.628115 7.925901 10.084092 10.717949 6.082866 36 37 38 39 40 36 H 0.000000 37 H 5.958361 0.000000 38 H 6.693257 4.898570 0.000000 39 H 2.824995 7.585123 6.805684 0.000000 40 H 5.900840 7.096236 4.063360 4.330560 0.000000 41 C 6.319292 7.911496 5.130016 4.339728 1.099086 42 Cl 8.046098 9.212988 5.785489 5.985925 2.357967 43 Cl 6.390754 7.505830 5.720714 4.621495 2.357175 44 Cl 5.798565 8.753193 6.251029 3.307920 2.378769 41 42 43 44 41 C 0.000000 42 Cl 1.773970 0.000000 43 Cl 1.772587 2.912383 0.000000 44 Cl 1.772383 2.912255 2.908995 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.401781 -0.960049 0.252990 2 6 0 -0.187389 -0.895591 0.093653 3 6 0 -1.134997 2.409754 -0.630003 4 6 0 2.146936 -0.152509 0.687100 5 6 0 1.558816 0.841967 1.692157 6 6 0 0.144847 1.214647 1.210378 7 6 0 0.237705 1.958366 -0.137605 8 6 0 0.854828 0.949952 -1.114340 9 6 0 2.264483 0.576117 -0.650882 10 6 0 3.023219 -0.236799 -1.682624 11 6 0 1.191121 -1.344215 0.625818 12 7 0 4.222162 -0.796545 -1.052917 13 7 0 3.477161 -0.562345 1.114731 14 7 0 5.533831 -1.506855 0.700145 15 8 0 -0.683478 0.086725 1.053713 16 8 0 0.024097 -0.183165 -1.183328 17 8 0 -1.002595 -1.861473 -0.076873 18 8 0 1.577204 0.230115 2.966204 19 8 0 1.081550 3.089509 -0.039119 20 8 0 3.432471 0.599865 -2.726244 21 8 0 1.697065 -2.380366 -0.181822 22 8 0 -1.626215 3.469681 0.177328 23 1 0 -1.828881 1.573349 -0.658625 24 1 0 -1.024745 2.808638 -1.639484 25 1 0 2.174223 1.743628 1.699574 26 1 0 -0.319513 1.853565 1.966220 27 1 0 0.904183 1.384443 -2.114384 28 1 0 2.836644 1.493185 -0.498780 29 1 0 2.411940 -1.056634 -2.054664 30 1 0 1.027939 -1.708794 1.642542 31 1 0 4.918449 -1.166269 -1.676733 32 1 0 3.605513 -0.742377 2.097075 33 1 0 5.674693 -1.669013 1.679383 34 1 0 6.274373 -1.756137 0.072121 35 1 0 1.350214 0.882409 3.628534 36 1 0 0.532258 3.805370 0.294870 37 1 0 3.256434 0.173652 -3.564088 38 1 0 0.901293 -2.830914 -0.494581 39 1 0 -2.135628 3.098384 0.897492 40 1 0 -2.738676 -1.097861 0.013407 41 6 0 -3.788164 -0.789811 -0.094627 42 17 0 -4.809329 -2.211049 0.195675 43 17 0 -4.017066 -0.191448 -1.747391 44 17 0 -4.157882 0.486820 1.077919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3027811 0.1071772 0.1002117 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3394.2469375514 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3394.2012314598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68968 LenP2D= 141589. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.57D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002071 -0.000650 0.000454 Ang= 0.25 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26001408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2942 2510. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2943 2899. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94068438 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68968 LenP2D= 141589. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141525 -0.000007240 0.000186722 2 6 0.000159907 -0.000013127 -0.000109016 3 6 0.000218033 0.000073795 0.000109242 4 6 -0.000062895 -0.000045707 -0.000005821 5 6 0.000121984 0.000057761 -0.000103174 6 6 0.000072163 -0.000068662 0.000054300 7 6 0.000001401 0.000088007 -0.000117678 8 6 0.000021939 0.000031503 0.000030934 9 6 0.000102224 -0.000013780 -0.000074914 10 6 0.000011751 0.000105197 0.000102273 11 6 -0.000133983 -0.000057892 -0.000198669 12 7 0.000005070 0.000110026 -0.000182577 13 7 -0.000136471 -0.000013474 -0.000101684 14 7 -0.000070594 0.000006114 -0.000090894 15 8 -0.000038372 0.000174071 0.000211214 16 8 0.000052881 0.000043977 0.000062467 17 8 -0.000046339 0.000314356 -0.000121806 18 8 0.000043168 0.000000426 0.000027232 19 8 0.000232539 -0.000145771 -0.000015738 20 8 0.000004028 0.000011990 -0.000038906 21 8 -0.000137203 -0.000215217 0.000215824 22 8 -0.000201437 -0.000182248 -0.000099204 23 1 -0.000007242 0.000074927 0.000081094 24 1 -0.000055334 -0.000060433 0.000090923 25 1 -0.000043033 0.000020582 0.000034833 26 1 -0.000010762 -0.000032298 -0.000014147 27 1 0.000022840 -0.000007490 0.000013340 28 1 -0.000052428 0.000008148 0.000025662 29 1 0.000013543 -0.000033354 -0.000085087 30 1 -0.000000902 -0.000034456 0.000070450 31 1 0.000013651 -0.000008354 0.000028873 32 1 0.000026734 0.000086553 -0.000032598 33 1 0.000004344 -0.000075182 0.000033768 34 1 -0.000006842 0.000007650 0.000028497 35 1 0.000011530 0.000003111 0.000022035 36 1 -0.000181827 0.000111170 0.000057360 37 1 -0.000004818 -0.000019756 0.000004702 38 1 0.000177070 0.000012416 0.000018800 39 1 -0.000034283 0.000107635 -0.000125310 40 1 0.000061884 -0.000262040 -0.000363762 41 6 -0.000369428 0.000420298 -0.000464390 42 17 0.000060630 -0.000688083 0.000792509 43 17 -0.000066770 0.000076298 -0.000002245 44 17 0.000080127 0.000038553 0.000044568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792509 RMS 0.000148989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311821 RMS 0.000137606 Search for a local minimum. Step number 27 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 DE= -5.79D-05 DEPred=-6.10D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.4142D-01 1.7222D-01 Trust test= 9.50D-01 RLast= 5.74D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00304 0.00418 0.00913 0.01032 0.01126 Eigenvalues --- 0.01240 0.01342 0.01449 0.01501 0.01512 Eigenvalues --- 0.01550 0.01608 0.01686 0.01730 0.01926 Eigenvalues --- 0.01994 0.02081 0.02355 0.02556 0.02589 Eigenvalues --- 0.02656 0.03006 0.03230 0.03437 0.03572 Eigenvalues --- 0.03945 0.04330 0.04624 0.04802 0.04942 Eigenvalues --- 0.05059 0.05109 0.05251 0.05431 0.05581 Eigenvalues --- 0.05661 0.05684 0.05926 0.05946 0.06050 Eigenvalues --- 0.06239 0.06470 0.06635 0.06848 0.07156 Eigenvalues --- 0.07590 0.07760 0.08027 0.08684 0.08987 Eigenvalues --- 0.09969 0.10522 0.10998 0.11472 0.11833 Eigenvalues --- 0.12417 0.13045 0.13676 0.13858 0.14477 Eigenvalues --- 0.14549 0.15264 0.15496 0.15941 0.15961 Eigenvalues --- 0.16000 0.16002 0.16006 0.16018 0.16116 Eigenvalues --- 0.16334 0.17102 0.17990 0.18877 0.21329 Eigenvalues --- 0.22028 0.22239 0.22790 0.23290 0.24817 Eigenvalues --- 0.25067 0.25846 0.26142 0.26532 0.26576 Eigenvalues --- 0.27858 0.28446 0.29116 0.29506 0.29680 Eigenvalues --- 0.30322 0.30568 0.31430 0.32334 0.33200 Eigenvalues --- 0.34126 0.34383 0.34537 0.34575 0.34616 Eigenvalues --- 0.34678 0.34734 0.35259 0.35572 0.36943 Eigenvalues --- 0.39248 0.41019 0.42360 0.43333 0.43394 Eigenvalues --- 0.44105 0.44909 0.45798 0.46449 0.46759 Eigenvalues --- 0.47290 0.47301 0.53836 0.55016 0.55408 Eigenvalues --- 0.56142 0.56227 0.56287 0.58397 0.59169 Eigenvalues --- 0.74545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-6.48097000D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20464 0.00000 0.00000 0.00000 0.51798 En-DIIS coefs: 0.27738 0.00000 Iteration 1 RMS(Cart)= 0.00306802 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51013 0.00001 0.00002 0.00000 0.00002 2.51015 R2 2.50393 -0.00006 -0.00010 0.00000 -0.00010 2.50383 R3 2.52155 0.00005 -0.00000 0.00000 -0.00000 2.52155 R4 2.91824 0.00002 0.00005 0.00000 0.00005 2.91828 R5 2.75975 0.00017 -0.00082 0.00000 -0.00082 2.75894 R6 2.79204 -0.00009 -0.00051 0.00000 -0.00051 2.79153 R7 2.41010 0.00003 0.00061 0.00000 0.00061 2.41071 R8 2.88486 -0.00009 -0.00031 0.00000 -0.00031 2.88455 R9 2.68349 -0.00034 -0.00032 0.00000 -0.00032 2.68317 R10 2.05439 -0.00001 0.00014 0.00000 0.00014 2.05453 R11 2.06172 0.00002 0.00004 0.00000 0.00004 2.06176 R12 2.89382 0.00012 0.00018 0.00000 0.00018 2.89400 R13 2.88758 -0.00004 -0.00016 0.00000 -0.00016 2.88742 R14 2.88918 -0.00019 -0.00016 0.00000 -0.00016 2.88902 R15 2.75170 0.00003 -0.00010 0.00000 -0.00010 2.75160 R16 2.90939 -0.00003 -0.00005 0.00000 -0.00005 2.90934 R17 2.67107 0.00000 -0.00005 0.00000 -0.00005 2.67102 R18 2.06298 0.00002 -0.00007 0.00000 -0.00007 2.06291 R19 2.91459 -0.00006 -0.00012 0.00000 -0.00012 2.91447 R20 2.66101 -0.00000 0.00003 0.00000 0.00003 2.66104 R21 2.06590 -0.00003 -0.00007 0.00000 -0.00007 2.06583 R22 2.89798 0.00001 0.00035 0.00000 0.00035 2.89832 R23 2.67332 0.00005 0.00020 0.00000 0.00020 2.67352 R24 2.89176 -0.00007 0.00007 0.00000 0.00007 2.89183 R25 2.65829 -0.00005 -0.00002 0.00000 -0.00002 2.65827 R26 2.06258 0.00001 -0.00001 0.00000 -0.00001 2.06257 R27 2.86654 -0.00004 -0.00005 0.00000 -0.00005 2.86649 R28 2.06276 0.00001 -0.00003 0.00000 -0.00003 2.06273 R29 2.76915 -0.00004 -0.00001 0.00000 -0.00001 2.76914 R30 2.64335 0.00000 -0.00001 0.00000 -0.00001 2.64333 R31 2.05642 0.00007 0.00004 0.00000 0.00004 2.05646 R32 2.66034 -0.00016 -0.00019 0.00000 -0.00019 2.66015 R33 2.06428 -0.00001 -0.00000 0.00000 -0.00000 2.06428 R34 1.89977 -0.00002 -0.00000 0.00000 -0.00000 1.89977 R35 1.90280 0.00005 0.00002 0.00000 0.00002 1.90282 R36 1.89449 -0.00004 -0.00001 0.00000 -0.00001 1.89447 R37 1.89441 -0.00001 -0.00001 0.00000 -0.00001 1.89440 R38 3.58811 -0.00029 -0.00432 0.00000 -0.00432 3.58379 R39 1.80831 0.00003 0.00000 0.00000 0.00000 1.80832 R40 1.81819 -0.00014 -0.00011 0.00000 -0.00011 1.81808 R41 1.80726 0.00000 -0.00000 0.00000 -0.00000 1.80726 R42 1.82637 0.00006 -0.00008 0.00000 -0.00008 1.82628 R43 1.80862 0.00009 0.00005 0.00000 0.00005 1.80866 R44 2.07697 -0.00041 0.00011 0.00000 0.00011 2.07708 R45 3.35232 -0.00103 -0.00093 0.00000 -0.00093 3.35139 R46 3.34970 -0.00008 0.00016 0.00000 0.00016 3.34987 R47 3.34932 0.00009 0.00064 0.00000 0.00064 3.34996 A1 2.10376 -0.00002 -0.00011 0.00000 -0.00011 2.10365 A2 2.08820 -0.00008 -0.00013 0.00000 -0.00013 2.08808 A3 2.09102 0.00010 0.00025 0.00000 0.00025 2.09127 A4 1.84637 -0.00002 0.00041 0.00000 0.00041 1.84678 A5 1.88614 -0.00002 -0.00015 0.00000 -0.00015 1.88600 A6 1.97866 0.00020 0.00004 0.00000 0.00004 1.97870 A7 1.86760 -0.00001 0.00056 0.00000 0.00056 1.86817 A8 1.96079 -0.00009 -0.00081 0.00000 -0.00081 1.95998 A9 1.91889 -0.00005 -0.00000 0.00000 -0.00000 1.91889 A10 1.92662 0.00008 0.00028 0.00000 0.00028 1.92690 A11 1.93363 -0.00003 -0.00001 0.00000 -0.00001 1.93362 A12 1.89197 -0.00011 -0.00045 0.00000 -0.00045 1.89152 A13 1.94812 -0.00006 0.00036 0.00000 0.00036 1.94848 A14 1.86304 0.00002 0.00000 0.00000 0.00000 1.86305 A15 1.89803 0.00009 -0.00022 0.00000 -0.00022 1.89781 A16 1.86980 -0.00002 0.00008 0.00000 0.00008 1.86988 A17 1.86753 0.00003 0.00082 0.00000 0.00082 1.86836 A18 1.91865 0.00003 0.00004 0.00000 0.00004 1.91869 A19 1.96565 -0.00003 -0.00092 0.00000 -0.00092 1.96472 A20 1.89767 0.00004 0.00011 0.00000 0.00011 1.89778 A21 1.94282 -0.00004 -0.00010 0.00000 -0.00010 1.94271 A22 1.88025 -0.00001 0.00003 0.00000 0.00003 1.88028 A23 1.88123 0.00007 0.00022 0.00000 0.00022 1.88146 A24 1.90110 -0.00002 -0.00004 0.00000 -0.00004 1.90107 A25 1.98100 -0.00003 0.00005 0.00000 0.00005 1.98104 A26 1.89645 0.00003 -0.00003 0.00000 -0.00003 1.89641 A27 1.92204 -0.00003 -0.00022 0.00000 -0.00022 1.92182 A28 1.91232 0.00002 0.00023 0.00000 0.00023 1.91255 A29 1.96185 -0.00001 -0.00005 0.00000 -0.00005 1.96181 A30 1.89149 0.00000 0.00021 0.00000 0.00021 1.89169 A31 1.90120 -0.00001 -0.00034 0.00000 -0.00034 1.90086 A32 1.92626 -0.00002 0.00001 0.00000 0.00001 1.92627 A33 1.87045 0.00001 -0.00006 0.00000 -0.00006 1.87039 A34 1.95017 0.00001 0.00002 0.00000 0.00002 1.95019 A35 1.92927 -0.00001 -0.00046 0.00000 -0.00046 1.92881 A36 1.89906 -0.00000 -0.00004 0.00000 -0.00004 1.89902 A37 1.83776 0.00001 -0.00003 0.00000 -0.00003 1.83773 A38 1.93974 -0.00002 -0.00004 0.00000 -0.00004 1.93970 A39 1.90719 0.00002 0.00056 0.00000 0.00056 1.90775 A40 1.91606 0.00001 0.00088 0.00000 0.00088 1.91694 A41 1.89998 0.00003 -0.00065 0.00000 -0.00065 1.89933 A42 1.91771 -0.00001 0.00024 0.00000 0.00024 1.91795 A43 1.94129 -0.00005 -0.00020 0.00000 -0.00020 1.94109 A44 1.91037 0.00002 0.00004 0.00000 0.00004 1.91042 A45 1.87803 -0.00000 -0.00034 0.00000 -0.00034 1.87770 A46 1.88685 0.00004 0.00006 0.00000 0.00006 1.88691 A47 1.95897 -0.00003 -0.00040 0.00000 -0.00040 1.95857 A48 1.89539 -0.00003 0.00036 0.00000 0.00036 1.89574 A49 1.96675 -0.00004 -0.00009 0.00000 -0.00009 1.96666 A50 1.89633 0.00001 0.00003 0.00000 0.00003 1.89636 A51 1.85754 0.00004 0.00008 0.00000 0.00008 1.85762 A52 1.89829 -0.00001 -0.00006 0.00000 -0.00006 1.89823 A53 1.91055 0.00001 -0.00010 0.00000 -0.00010 1.91045 A54 1.93404 0.00002 0.00029 0.00000 0.00029 1.93432 A55 1.88568 0.00000 0.00000 0.00000 0.00000 1.88568 A56 1.89519 0.00002 0.00019 0.00000 0.00019 1.89539 A57 1.93895 -0.00003 -0.00032 0.00000 -0.00032 1.93863 A58 1.92350 0.00004 -0.00020 0.00000 -0.00020 1.92330 A59 1.91446 0.00001 -0.00007 0.00000 -0.00007 1.91438 A60 1.85913 0.00001 0.00007 0.00000 0.00007 1.85920 A61 1.95197 -0.00010 -0.00091 0.00000 -0.00091 1.95106 A62 1.89255 -0.00004 0.00059 0.00000 0.00059 1.89314 A63 1.91985 0.00008 0.00058 0.00000 0.00058 1.92043 A64 2.18969 0.00004 0.00011 0.00000 0.00011 2.18981 A65 2.06137 -0.00003 0.00000 0.00000 0.00000 2.06137 A66 2.02696 -0.00001 0.00006 0.00000 0.00006 2.02702 A67 2.13053 -0.00004 -0.00009 0.00000 -0.00009 2.13043 A68 2.08503 0.00006 0.00025 0.00000 0.00025 2.08529 A69 2.04124 -0.00002 -0.00018 0.00000 -0.00018 2.04106 A70 2.10926 0.00000 0.00017 0.00000 0.00017 2.10944 A71 2.11610 0.00002 -0.00013 0.00000 -0.00013 2.11598 A72 2.05772 -0.00003 -0.00007 0.00000 -0.00007 2.05765 A73 1.99555 -0.00002 0.00000 0.00000 0.00000 1.99556 A74 2.01590 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0.00002 -0.00057 0.00000 -0.00057 3.05310 D79 3.07501 -0.00005 -0.00062 0.00000 -0.00062 3.07439 D80 -1.09173 -0.00005 -0.00093 0.00000 -0.00093 -1.09265 D81 0.97221 -0.00003 -0.00089 0.00000 -0.00089 0.97132 D82 0.93039 -0.00001 -0.00034 0.00000 -0.00034 0.93004 D83 3.04684 -0.00001 -0.00065 0.00000 -0.00065 3.04619 D84 -1.17241 0.00001 -0.00062 0.00000 -0.00062 -1.17303 D85 2.98009 -0.00001 -0.00045 0.00000 -0.00045 2.97964 D86 -1.22220 0.00000 -0.00023 0.00000 -0.00023 -1.22243 D87 0.90827 -0.00001 -0.00041 0.00000 -0.00041 0.90786 D88 -3.09494 -0.00001 -0.00124 0.00000 -0.00124 -3.09618 D89 1.09314 -0.00000 -0.00067 0.00000 -0.00067 1.09247 D90 -0.96994 -0.00002 -0.00130 0.00000 -0.00130 -0.97124 D91 1.03559 -0.00000 -0.00110 0.00000 -0.00110 1.03449 D92 -1.05951 -0.00000 -0.00054 0.00000 -0.00054 -1.06005 D93 -3.12259 -0.00002 -0.00117 0.00000 -0.00117 -3.12376 D94 -1.01343 -0.00000 -0.00084 0.00000 -0.00084 -1.01426 D95 -3.10853 -0.00000 -0.00027 0.00000 -0.00027 -3.10880 D96 1.11158 -0.00002 -0.00090 0.00000 -0.00090 1.11068 D97 -1.04035 -0.00002 -0.00036 0.00000 -0.00036 -1.04071 D98 1.08245 -0.00001 -0.00034 0.00000 -0.00034 1.08211 D99 -3.11665 -0.00003 -0.00054 0.00000 -0.00054 -3.11719 D100 3.08004 0.00002 0.00136 0.00000 0.00136 3.08140 D101 -1.07435 -0.00002 0.00124 0.00000 0.00124 -1.07311 D102 0.97820 -0.00001 0.00060 0.00000 0.00060 0.97879 D103 -1.09429 0.00003 0.00111 0.00000 0.00111 -1.09318 D104 1.03450 -0.00000 0.00100 0.00000 0.00100 1.03550 D105 3.08705 0.00001 0.00035 0.00000 0.00035 3.08740 D106 0.99056 0.00002 0.00133 0.00000 0.00133 0.99189 D107 3.11935 -0.00001 0.00122 0.00000 0.00122 3.12057 D108 -1.11128 -0.00001 0.00057 0.00000 0.00057 -1.11071 D109 0.67253 0.00010 0.00088 0.00000 0.00088 0.67341 D110 -1.48200 0.00010 0.00091 0.00000 0.00091 -1.48109 D111 2.78053 0.00009 0.00063 0.00000 0.00063 2.78117 D112 1.13161 -0.00002 -0.00101 0.00000 -0.00101 1.13060 D113 -2.97631 -0.00005 -0.00155 0.00000 -0.00155 -2.97786 D114 -0.92228 -0.00001 -0.00148 0.00000 -0.00148 -0.92376 D115 -0.97235 -0.00002 -0.00065 0.00000 -0.00065 -0.97299 D116 1.20292 -0.00006 -0.00118 0.00000 -0.00118 1.20173 D117 -3.02624 -0.00002 -0.00112 0.00000 -0.00112 -3.02736 D118 -3.04529 -0.00000 -0.00013 0.00000 -0.00013 -3.04543 D119 -0.87003 -0.00004 -0.00067 0.00000 -0.00067 -0.87070 D120 1.18400 0.00000 -0.00061 0.00000 -0.00061 1.18340 D121 -1.04295 0.00001 -0.00050 0.00000 -0.00050 -1.04345 D122 1.07047 0.00001 0.00004 0.00000 0.00004 1.07050 D123 -3.12048 0.00000 -0.00024 0.00000 -0.00024 -3.12071 D124 -0.78940 0.00000 -0.00033 0.00000 -0.00033 -0.78973 D125 -2.84609 0.00000 -0.00024 0.00000 -0.00024 -2.84633 D126 1.29263 0.00002 0.00004 0.00000 0.00004 1.29267 D127 -2.92459 0.00000 -0.00004 0.00000 -0.00004 -2.92463 D128 1.30190 0.00000 0.00006 0.00000 0.00006 1.30196 D129 -0.84256 0.00002 0.00034 0.00000 0.00034 -0.84222 D130 1.28183 -0.00002 -0.00007 0.00000 -0.00007 1.28176 D131 -0.77487 -0.00002 0.00002 0.00000 0.00002 -0.77485 D132 -2.91933 0.00000 0.00030 0.00000 0.00030 -2.91902 D133 0.36033 -0.00002 -0.00083 0.00000 -0.00083 0.35950 D134 -2.89286 0.00002 0.00104 0.00000 0.00104 -2.89182 D135 2.43271 -0.00001 -0.00098 0.00000 -0.00098 2.43173 D136 -0.82048 0.00003 0.00089 0.00000 0.00089 -0.81959 D137 -1.74581 -0.00004 -0.00125 0.00000 -0.00125 -1.74707 D138 1.28418 0.00000 0.00062 0.00000 0.00062 1.28480 D139 -2.36098 -0.00001 0.00046 0.00000 0.00046 -2.36053 D140 1.85764 -0.00000 0.00059 0.00000 0.00059 1.85823 D141 -0.21945 -0.00000 0.00054 0.00000 0.00054 -0.21891 D142 -0.53104 -0.00000 -0.00310 0.00000 -0.00310 -0.53414 D143 -2.67070 0.00001 -0.00217 0.00000 -0.00217 -2.67287 D144 1.50836 0.00007 -0.00271 0.00000 -0.00271 1.50564 D145 -2.83046 0.00031 0.00452 0.00000 0.00451 -2.82595 D146 1.42963 0.00011 0.00098 0.00000 0.00098 1.43061 D147 -0.69856 0.00026 -0.00149 0.00000 -0.00149 -0.70005 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.022715 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-4.235841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093876 -0.133452 0.675061 2 6 0 0.735914 1.258829 -1.441603 3 6 0 3.338135 -0.808300 -0.307184 4 6 0 -0.757176 0.507618 0.444834 5 6 0 0.327681 0.915111 1.445999 6 6 0 1.686842 0.820086 0.729139 7 6 0 1.970369 -0.648045 0.351255 8 6 0 0.854402 -1.036921 -0.626349 9 6 0 -0.502990 -0.953014 0.075250 10 6 0 -1.628432 -1.538463 -0.756349 11 6 0 -0.634817 1.446464 -0.755515 12 7 0 -2.908126 -1.153734 -0.154965 13 7 0 -2.070050 0.611212 1.065967 14 7 0 -4.318437 0.127268 1.136532 15 8 0 1.735173 1.608850 -0.436382 16 8 0 0.906205 -0.178044 -1.739200 17 8 0 0.864568 1.942864 -2.510687 18 8 0 0.023332 2.216070 1.907195 19 8 0 1.910178 -1.488167 1.487976 20 8 0 -1.543615 -2.934565 -0.738325 21 8 0 -1.665864 1.236154 -1.690558 22 8 0 4.372232 -0.616867 0.646777 23 1 0 3.441481 -0.131523 -1.151768 24 1 0 3.428509 -1.834283 -0.667120 25 1 0 0.322626 0.210514 2.279792 26 1 0 2.460025 1.195163 1.404838 27 1 0 1.014836 -2.054388 -0.987337 28 1 0 -0.458571 -1.542086 0.993131 29 1 0 -1.595292 -1.157526 -1.775188 30 1 0 -0.662538 2.476667 -0.393319 31 1 0 -3.717339 -1.656422 -0.476115 32 1 0 -2.235897 1.413675 1.651162 33 1 0 -4.485054 0.911630 1.738234 34 1 0 -5.096958 -0.460705 0.906001 35 1 0 0.603377 2.431643 2.637108 36 1 0 2.779196 -1.446615 1.898700 37 1 0 -1.670141 -3.273031 -1.623796 38 1 0 -1.272632 1.519926 -2.526514 39 1 0 4.615595 0.308734 0.655815 40 1 0 2.728822 2.170338 -2.774058 41 6 0 3.767320 2.276040 -3.118247 42 17 0 3.830972 3.637193 -4.253342 43 17 0 4.232535 0.771226 -3.931560 44 17 0 4.827133 2.582158 -1.730574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.591950 0.000000 3 C 6.541482 3.511622 0.000000 4 C 2.433955 2.520374 4.366778 0.000000 5 C 3.660721 2.936502 3.886725 1.531436 0.000000 6 C 4.875184 2.410162 2.540153 2.480260 1.539557 7 C 5.100611 2.893854 1.526437 2.963750 2.518004 8 C 4.254270 2.439087 2.514571 2.475927 2.895253 9 C 2.782830 2.954315 3.862829 1.527956 2.461475 10 C 2.484052 3.726198 5.040008 2.527524 3.833633 11 C 3.254174 1.544289 4.590132 1.528804 2.460772 12 N 1.328316 4.555758 6.257658 2.783242 4.160968 13 N 1.324972 3.818475 5.757519 1.456082 2.446609 14 N 1.334346 5.785644 7.847465 3.647697 4.722593 15 O 5.252679 1.459967 2.903238 2.863749 2.450646 16 O 4.672397 1.477216 2.891743 2.829660 3.416895 17 O 5.489022 1.275694 4.306142 3.664027 4.123092 18 O 4.093335 3.555072 5.003820 2.380442 1.413444 19 O 5.247536 4.184175 2.392464 3.490856 2.877812 20 O 3.499601 4.824459 5.342131 3.723838 4.805520 21 O 3.084022 2.414752 5.579742 2.432360 3.730319 22 O 7.481795 4.593732 1.419874 5.255100 4.398193 23 H 6.785882 3.055680 1.087212 4.537220 4.188029 24 H 6.872829 4.173395 1.091037 4.923504 4.651835 25 H 3.790245 3.888259 4.101673 2.149724 1.091647 26 H 5.757048 3.328489 2.777762 3.427055 2.151049 27 H 4.830639 3.355825 2.722694 3.428558 3.900157 28 H 3.005037 3.898698 4.079735 2.142680 2.619370 29 H 3.049296 3.374103 5.159040 2.898904 4.285989 30 H 3.723648 2.130187 5.177240 2.142104 2.608079 31 H 2.008321 5.409466 7.108275 3.780712 5.164252 32 H 2.020520 4.291950 6.312062 2.112530 2.619655 33 H 2.039095 6.122942 8.267055 3.966508 4.821601 34 H 2.042735 6.518469 8.528976 4.470350 5.622382 35 H 4.909075 4.246051 5.161879 3.218547 1.947978 36 H 6.141226 4.759418 2.363426 4.294028 3.434038 37 H 4.143516 5.134204 5.735085 4.405229 5.563764 38 H 4.037409 2.297707 5.621853 3.181096 4.325236 39 H 7.722165 4.511515 1.951163 5.380589 4.402078 40 H 7.148964 2.564755 3.915229 5.027732 5.014973 41 C 8.201881 3.610440 4.195167 6.024445 5.874997 42 Cl 9.298411 4.810601 5.964684 7.274490 7.222553 43 Cl 8.701477 4.320185 4.053511 6.642254 6.647310 44 Cl 8.712290 4.309615 3.967160 6.341974 5.754540 6 7 8 9 10 6 C 0.000000 7 C 1.542269 0.000000 8 C 2.445154 1.533726 0.000000 9 C 2.892545 2.507327 1.530292 0.000000 10 C 4.331336 3.869238 2.536318 1.516881 0.000000 11 C 2.826065 3.521207 2.898561 2.542645 3.145959 12 N 5.078517 4.930689 3.793740 2.424452 1.465366 13 N 3.777740 4.292030 3.759347 2.425695 2.852536 14 N 6.058823 6.384892 5.587606 4.104992 3.686975 15 O 1.408163 2.401929 2.794986 3.440100 4.617553 16 O 2.774591 2.392353 1.406695 2.424590 3.039921 17 O 3.526079 4.015759 3.525614 4.116236 4.627353 18 O 2.470598 3.796717 4.206123 3.698126 4.890737 19 O 2.440030 1.414766 2.405962 2.847027 4.190619 20 O 5.165917 4.331678 3.060077 2.381459 1.398792 21 O 4.155560 4.576177 3.556845 3.043486 2.927908 22 O 3.046791 2.420176 3.764628 4.920105 6.231057 23 H 2.742651 2.165652 2.790841 4.211802 5.276349 24 H 3.468230 2.137854 2.695084 4.096881 5.066372 25 H 2.153413 2.677953 3.206951 2.625918 4.010449 26 H 1.093190 2.178811 3.418471 3.893832 5.372050 27 H 3.414745 2.163948 1.091463 2.155437 2.703035 28 H 3.201928 2.666657 2.145181 1.091551 2.104583 29 H 4.577664 4.182735 2.708390 2.158488 1.088230 30 H 3.086058 4.153362 3.834150 3.465216 4.145601 31 H 6.065550 5.835357 4.615968 3.336289 2.110919 32 H 4.073125 4.861391 4.554385 3.329817 3.857492 33 H 6.254514 6.784452 6.156126 4.700984 4.515107 34 H 6.905913 7.091540 6.172422 4.694364 3.994451 35 H 2.722381 4.071642 4.769078 4.386693 5.679636 36 H 2.774715 1.920026 3.201336 3.786999 5.146349 37 H 5.793034 4.903539 3.516874 3.103462 1.939827 38 H 4.455057 4.847547 3.830452 3.671097 3.551594 39 H 2.973963 2.829383 4.195391 5.303676 6.662899 40 H 3.896318 4.276228 4.290993 5.321513 6.067292 41 C 4.609834 4.880241 5.066593 6.233840 7.017346 42 Cl 6.112160 6.559530 6.622869 7.654407 8.295871 43 Cl 5.310843 5.047201 5.060198 6.438380 7.054613 44 Cl 4.360793 4.788458 5.486314 6.645951 7.720295 11 12 13 14 15 11 C 0.000000 12 N 3.505656 0.000000 13 N 2.464820 2.303927 0.000000 14 N 4.346168 2.301718 2.300962 0.000000 15 O 2.396887 5.410296 4.210945 6.427701 0.000000 16 O 2.445692 4.243925 4.165331 5.971594 2.361676 17 O 2.361186 5.419555 4.814326 6.592582 2.274260 18 O 2.848768 4.919505 2.768661 4.879342 2.965042 19 O 4.485790 5.101682 4.519701 6.444283 3.650383 20 O 4.474329 2.318094 4.013120 4.537570 5.611081 21 O 1.407691 3.100456 2.855232 4.032147 3.644024 22 O 5.594130 7.344020 6.571673 8.736208 3.616784 23 H 4.388994 6.508152 5.987235 8.094419 2.540111 24 H 5.223191 6.393621 6.262442 8.192436 3.843928 25 H 3.414287 4.269306 2.712716 4.780527 3.365744 26 H 3.782634 6.063609 4.580111 6.867309 2.021543 27 H 3.876991 4.110189 4.564865 6.141192 3.773824 28 H 3.467024 2.732996 2.690513 4.207835 4.096879 29 H 2.956858 2.085348 3.380236 4.188595 4.531803 30 H 1.092370 4.275428 2.755091 4.607137 2.550290 31 H 4.382683 1.005315 3.199022 2.478608 6.355586 32 H 2.890783 3.210230 1.006929 2.501332 4.490583 33 H 4.618350 3.215063 2.524765 1.002513 6.626183 34 H 5.129194 2.529213 3.215084 1.002472 7.263819 35 H 3.743473 5.742931 3.595785 5.637919 3.377025 36 H 5.202907 6.053838 5.333224 7.309884 3.984778 37 H 4.909118 2.860330 4.741528 5.118096 6.069504 38 H 1.883784 3.930337 3.790456 4.963298 3.663803 39 H 5.554557 7.707306 6.705041 8.948796 3.343654 40 H 3.989058 7.048709 6.340808 8.314488 2.601411 41 C 5.064535 8.068828 7.372530 9.386151 3.430330 42 Cl 6.080902 9.228496 8.501393 10.381868 4.803721 43 Cl 5.851011 8.304047 8.045089 9.960892 4.376608 44 Cl 5.663342 8.733480 7.699117 9.893848 3.490341 16 17 18 19 20 16 O 0.000000 17 O 2.257250 0.000000 18 O 4.450556 4.505552 0.000000 19 O 3.624783 5.371646 4.178194 0.000000 20 O 3.821227 5.721007 5.998595 4.356279 0.000000 21 O 2.935618 2.752297 4.093586 5.505731 4.279788 22 O 4.230697 5.368938 5.341078 2.743810 6.502882 23 H 2.602857 3.576342 5.152883 3.339704 5.734035 24 H 3.202265 4.923349 5.884529 2.658865 5.092907 25 H 4.079686 5.122834 2.061713 2.456178 4.741667 26 H 3.766302 4.293701 2.689254 2.740348 6.138154 27 H 2.024294 4.280327 5.253399 2.692474 2.717055 28 H 3.344975 5.115888 3.897625 2.420485 2.472703 29 H 2.686664 4.025455 5.249861 4.800612 2.058063 30 H 3.364497 2.664629 2.414682 5.087047 5.493337 31 H 5.015789 6.171565 5.888037 5.962794 2.535248 32 H 4.888858 5.216696 2.411121 5.063324 5.009600 33 H 6.507351 6.909069 4.696345 6.835250 5.438624 34 H 6.566197 7.279471 5.863862 7.105936 4.631418 35 H 5.104336 5.177540 0.956921 4.288723 6.693229 36 H 4.283887 5.881926 4.583680 0.962088 5.277744 37 H 4.028625 5.866591 6.742846 5.068288 0.956361 38 H 2.872332 2.178704 4.671393 5.940962 4.807654 39 H 4.442142 5.173714 5.127647 3.352705 7.099189 40 H 3.147660 1.896457 5.407023 5.676247 6.961175 41 C 4.013761 2.984310 6.267066 6.231815 7.811560 42 Cl 5.425054 3.834990 7.380375 7.932308 9.188555 43 Cl 4.095367 3.838596 7.341391 6.314235 7.569250 44 Cl 4.795046 4.088911 6.036877 5.952751 8.485589 21 22 23 24 25 21 O 0.000000 22 O 6.734643 0.000000 23 H 5.314678 2.082455 0.000000 24 H 6.035531 2.024609 1.770435 0.000000 25 H 4.557379 4.444165 4.649716 4.744680 0.000000 26 H 5.158111 2.741285 3.042958 3.795855 2.510688 27 H 4.302131 4.001113 3.100492 2.444750 4.035228 28 H 4.047018 4.930785 4.669120 4.236886 2.310275 29 H 2.396215 6.462938 5.177877 5.188871 4.689649 30 H 2.056299 6.000055 4.921471 5.949446 3.640263 31 H 3.748389 8.233026 7.350546 7.150612 5.234672 32 H 3.394635 6.985646 6.517413 6.928864 2.896344 33 H 4.450816 9.054231 8.501191 8.714944 4.888623 34 H 4.625349 9.474024 8.789068 8.777528 5.631139 35 H 5.030640 5.240143 5.383330 6.090765 2.267137 36 H 6.311780 2.189419 3.387247 2.674944 2.987649 37 H 4.509681 6.980042 6.018352 5.383443 5.598589 38 H 0.966427 6.819101 5.180740 6.067024 5.230677 39 H 6.769217 0.957102 2.199938 2.784215 4.590919 40 H 4.621681 4.708654 2.904871 4.578836 5.930607 41 C 5.713068 4.786463 3.125631 4.797663 6.728383 42 Cl 6.522887 6.511617 4.896395 6.554388 8.168994 43 Cl 6.326876 4.786176 3.027864 4.253434 7.360889 44 Cl 6.631164 4.011545 3.101470 4.753108 6.480611 26 27 28 29 30 26 H 0.000000 27 H 4.286100 0.000000 28 H 4.022466 2.521038 0.000000 29 H 5.665096 2.870163 3.017220 0.000000 30 H 3.824398 4.867945 4.256080 3.998368 0.000000 31 H 7.058991 4.776317 3.576497 2.537632 5.140145 32 H 4.707452 5.436580 3.511184 4.331435 2.790217 33 H 6.958855 6.817242 4.773727 4.997627 4.648063 34 H 7.752337 6.593828 4.763571 4.464975 5.475442 35 H 2.548434 5.781901 4.429550 6.097921 3.284517 36 H 2.706430 3.436796 3.363377 5.719892 5.700090 37 H 6.796739 3.016500 3.363388 2.122235 5.965598 38 H 5.430813 4.514121 4.735664 2.799526 2.416214 39 H 2.448117 4.609747 5.411698 6.828969 5.801664 40 H 4.299581 4.896778 6.175215 5.547106 4.154887 41 C 4.830695 5.556037 7.024220 6.507748 5.204722 42 Cl 6.313320 7.140834 8.529396 7.653425 6.036410 43 Cl 5.639030 5.196742 7.184043 6.506427 6.276099 44 Cl 4.166265 6.048435 7.236479 7.432010 5.651183 31 32 33 34 35 31 H 0.000000 32 H 4.018144 0.000000 33 H 3.476726 2.306152 0.000000 34 H 2.289832 3.500605 1.717656 0.000000 35 H 6.713645 3.173299 5.386144 6.622403 0.000000 36 H 6.920169 5.778727 7.639136 7.999454 4.507807 37 H 2.849844 5.745489 6.061218 5.104128 7.474456 38 H 4.502212 4.288607 5.373803 5.507316 5.568989 39 H 8.636023 7.011031 9.184603 9.746195 4.952793 40 H 7.840767 6.693545 8.601461 9.039251 5.819495 41 C 8.858061 7.715540 9.672058 10.112357 6.569541 42 Cl 9.963273 8.752949 10.605847 11.095924 7.703832 43 Cl 9.001893 8.568555 10.400127 10.581072 7.686038 44 Cl 9.620147 7.917568 10.076712 10.709721 6.077781 36 37 38 39 40 36 H 0.000000 37 H 5.961575 0.000000 38 H 6.693294 4.893398 0.000000 39 H 2.828140 7.585259 6.801869 0.000000 40 H 5.909277 7.092549 4.061520 4.334687 0.000000 41 C 6.324896 7.911483 5.130592 4.339747 1.099144 42 Cl 8.049780 9.215637 5.788914 5.982816 2.356837 43 Cl 6.404915 7.518203 5.730756 4.626515 2.357643 44 Cl 5.796265 8.746955 6.242515 3.302735 2.379362 41 42 43 44 41 C 0.000000 42 Cl 1.773480 0.000000 43 Cl 1.772672 2.911797 0.000000 44 Cl 1.772723 2.910291 2.911591 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.401805 -0.962809 0.253278 2 6 0 -0.186858 -0.892612 0.094367 3 6 0 -1.132538 2.410258 -0.632424 4 6 0 2.148226 -0.151930 0.686867 5 6 0 1.561435 0.844542 1.690867 6 6 0 0.147600 1.217848 1.209256 7 6 0 0.240172 1.959987 -0.139541 8 6 0 0.856970 0.950232 -1.115385 9 6 0 2.266261 0.574713 -0.652053 10 6 0 3.022824 -0.241402 -1.682827 11 6 0 1.191437 -1.342760 0.625872 12 7 0 4.221162 -0.802129 -1.052851 13 7 0 3.477956 -0.562913 1.114752 14 7 0 5.533753 -1.509763 0.700506 15 8 0 -0.681562 0.090349 1.053824 16 8 0 0.024828 -0.181903 -1.183228 17 8 0 -1.003840 -1.857675 -0.074713 18 8 0 1.579974 0.234822 2.965905 19 8 0 1.083610 3.091676 -0.042303 20 8 0 3.432910 0.592782 -2.728095 21 8 0 1.696646 -2.378004 -0.183218 22 8 0 -1.625406 3.469325 0.174733 23 1 0 -1.825501 1.573038 -0.662333 24 1 0 -1.021635 2.809627 -1.641664 25 1 0 2.177638 1.745627 1.696681 26 1 0 -0.316200 1.857753 1.964554 27 1 0 0.906547 1.383456 -2.115959 28 1 0 2.840140 1.491006 -0.501870 29 1 0 2.409911 -1.060684 -2.053449 30 1 0 1.028276 -1.708000 1.642362 31 1 0 4.916846 -1.173400 -1.676421 32 1 0 3.606068 -0.741919 2.097325 33 1 0 5.676023 -1.668998 1.680014 34 1 0 6.273502 -1.760768 0.072239 35 1 0 1.354239 0.888506 3.627295 36 1 0 0.534551 3.807678 0.291599 37 1 0 3.255212 0.165727 -3.565158 38 1 0 0.900598 -2.829252 -0.494127 39 1 0 -2.135791 3.096940 0.893678 40 1 0 -2.741449 -1.101960 0.003774 41 6 0 -3.790800 -0.790681 -0.096649 42 17 0 -4.812597 -2.208893 0.203076 43 17 0 -4.031325 -0.194047 -1.748479 44 17 0 -4.149346 0.485645 1.080204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3027006 0.1070904 0.1001487 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3393.8252464248 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3393.7795544189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68960 LenP2D= 141571. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000616 -0.000289 0.000202 Ang= 0.08 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2949 2515. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2936 2825. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94068863 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68960 LenP2D= 141571. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097104 -0.000028858 0.000075286 2 6 0.000295779 0.000264966 -0.000365202 3 6 0.000225470 -0.000031208 -0.000047610 4 6 0.000017769 -0.000033849 0.000050162 5 6 0.000109992 0.000045130 -0.000133345 6 6 0.000058134 -0.000061481 -0.000004196 7 6 -0.000094949 0.000037345 -0.000010884 8 6 0.000076558 0.000008452 0.000031687 9 6 0.000191721 -0.000025015 -0.000060318 10 6 0.000003141 -0.000014945 0.000031824 11 6 0.000000976 -0.000114805 -0.000135302 12 7 0.000002705 0.000069346 -0.000127776 13 7 -0.000119839 0.000011876 -0.000029823 14 7 -0.000069379 0.000017107 -0.000077108 15 8 -0.000068464 0.000148533 0.000342559 16 8 0.000071972 0.000072688 0.000018882 17 8 -0.000200711 0.000173656 -0.000103763 18 8 0.000014116 0.000026793 -0.000034059 19 8 0.000077509 -0.000138556 -0.000089911 20 8 -0.000007688 -0.000062964 0.000003052 21 8 -0.000155711 0.000024061 0.000131980 22 8 -0.000162810 -0.000092308 -0.000089495 23 1 0.000014201 0.000080236 0.000127453 24 1 -0.000050128 -0.000063636 0.000081947 25 1 -0.000049902 -0.000019568 0.000044885 26 1 -0.000006247 -0.000035090 0.000008033 27 1 0.000027964 -0.000022149 0.000054422 28 1 -0.000049077 0.000011454 0.000057629 29 1 0.000008519 -0.000005195 -0.000008657 30 1 -0.000018100 -0.000021348 0.000085357 31 1 0.000023771 -0.000018477 0.000033443 32 1 0.000009596 0.000062164 -0.000016215 33 1 0.000016877 -0.000063692 0.000033040 34 1 -0.000009605 0.000002971 0.000030727 35 1 0.000008497 0.000004050 0.000013223 36 1 -0.000146878 0.000138215 0.000047940 37 1 -0.000006344 -0.000006181 0.000008058 38 1 0.000153193 0.000001064 -0.000031852 39 1 -0.000019051 0.000087023 -0.000084688 40 1 0.000032906 -0.000356217 -0.000053616 41 6 -0.000376105 0.000577890 -0.000471132 42 17 0.000045107 -0.000477286 0.000494519 43 17 -0.000014394 0.000094529 0.000262186 44 17 0.000041805 -0.000266720 -0.000093341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577890 RMS 0.000138232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562867 RMS 0.000139575 Search for a local minimum. Step number 28 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 DE= -4.25D-06 DEPred=-4.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 2.3784D-01 7.4642D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00298 0.00414 0.00912 0.01035 0.01120 Eigenvalues --- 0.01232 0.01351 0.01442 0.01502 0.01512 Eigenvalues --- 0.01557 0.01646 0.01689 0.01766 0.01963 Eigenvalues --- 0.02038 0.02055 0.02356 0.02556 0.02593 Eigenvalues --- 0.02659 0.03003 0.03229 0.03328 0.03599 Eigenvalues --- 0.03919 0.04321 0.04624 0.04801 0.04940 Eigenvalues --- 0.05056 0.05108 0.05259 0.05427 0.05591 Eigenvalues --- 0.05674 0.05688 0.05931 0.05939 0.06057 Eigenvalues --- 0.06265 0.06476 0.06637 0.06850 0.07150 Eigenvalues --- 0.07586 0.07764 0.08030 0.08680 0.09000 Eigenvalues --- 0.09955 0.10512 0.10968 0.11463 0.11818 Eigenvalues --- 0.12250 0.12996 0.13635 0.13865 0.14474 Eigenvalues --- 0.14496 0.15258 0.15499 0.15943 0.15981 Eigenvalues --- 0.16000 0.16004 0.16007 0.16034 0.16131 Eigenvalues --- 0.16362 0.17058 0.18023 0.18993 0.21469 Eigenvalues --- 0.22121 0.22243 0.23023 0.23360 0.24861 Eigenvalues --- 0.25076 0.25892 0.26467 0.26550 0.26837 Eigenvalues --- 0.27755 0.28584 0.29347 0.29544 0.29708 Eigenvalues --- 0.30264 0.30752 0.31447 0.32365 0.33061 Eigenvalues --- 0.34127 0.34385 0.34537 0.34575 0.34616 Eigenvalues --- 0.34688 0.34732 0.35304 0.35575 0.36947 Eigenvalues --- 0.39303 0.40867 0.42331 0.43338 0.43397 Eigenvalues --- 0.44332 0.45197 0.45867 0.46450 0.46759 Eigenvalues --- 0.47290 0.47300 0.53809 0.55020 0.55408 Eigenvalues --- 0.56144 0.56229 0.56288 0.58400 0.59171 Eigenvalues --- 0.74565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.08819394D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 2.19679 -0.69724 -0.00378 0.09348 RFO-DIIS coefs: 1.41075 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01451974 RMS(Int)= 0.00013911 Iteration 2 RMS(Cart)= 0.00018603 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51015 0.00003 0.00002 0.00000 0.00003 2.51018 R2 2.50383 0.00001 -0.00004 -0.00002 -0.00006 2.50378 R3 2.52155 0.00004 -0.00002 -0.00001 -0.00002 2.52153 R4 2.91828 -0.00000 0.00000 -0.00012 -0.00012 2.91817 R5 2.75894 0.00020 -0.00085 -0.00002 -0.00087 2.75807 R6 2.79153 0.00001 -0.00064 -0.00000 -0.00065 2.79088 R7 2.41071 -0.00020 0.00049 0.00041 0.00091 2.41162 R8 2.88455 0.00002 0.00018 -0.00104 -0.00085 2.88369 R9 2.68317 -0.00025 -0.00008 -0.00115 -0.00123 2.68194 R10 2.05453 -0.00005 0.00006 -0.00013 -0.00007 2.05446 R11 2.06176 0.00003 0.00001 0.00013 0.00014 2.06190 R12 2.89400 -0.00002 0.00007 0.00027 0.00033 2.89433 R13 2.88742 0.00004 -0.00004 0.00021 0.00017 2.88759 R14 2.88902 -0.00001 0.00003 -0.00001 0.00002 2.88904 R15 2.75160 0.00007 -0.00006 0.00011 0.00005 2.75164 R16 2.90934 -0.00011 -0.00000 0.00002 0.00002 2.90936 R17 2.67102 0.00001 -0.00006 -0.00001 -0.00007 2.67096 R18 2.06291 0.00005 0.00002 -0.00001 0.00001 2.06293 R19 2.91447 -0.00006 -0.00009 0.00015 0.00007 2.91453 R20 2.66104 -0.00007 0.00018 -0.00001 0.00016 2.66121 R21 2.06583 -0.00001 -0.00004 -0.00006 -0.00010 2.06573 R22 2.89832 -0.00009 0.00011 -0.00056 -0.00045 2.89788 R23 2.67352 -0.00003 0.00004 0.00018 0.00023 2.67374 R24 2.89183 -0.00008 -0.00005 -0.00046 -0.00050 2.89133 R25 2.65827 0.00008 0.00012 0.00019 0.00030 2.65857 R26 2.06257 0.00001 -0.00002 0.00001 -0.00002 2.06255 R27 2.86649 -0.00000 -0.00001 -0.00000 -0.00001 2.86647 R28 2.06273 0.00004 0.00005 -0.00001 0.00004 2.06277 R29 2.76914 -0.00004 -0.00002 -0.00007 -0.00009 2.76905 R30 2.64333 0.00007 0.00002 0.00005 0.00006 2.64340 R31 2.05646 0.00001 -0.00001 -0.00009 -0.00009 2.05637 R32 2.66015 -0.00007 -0.00011 -0.00031 -0.00042 2.65973 R33 2.06428 0.00001 0.00001 0.00001 0.00003 2.06431 R34 1.89977 -0.00002 0.00000 -0.00002 -0.00002 1.89975 R35 1.90282 0.00004 0.00000 0.00009 0.00010 1.90292 R36 1.89447 -0.00003 0.00000 -0.00008 -0.00008 1.89439 R37 1.89440 -0.00000 0.00001 -0.00003 -0.00002 1.89438 R38 3.58379 -0.00035 -0.00419 0.00108 -0.00311 3.58068 R39 1.80832 0.00002 -0.00002 0.00004 0.00002 1.80834 R40 1.81808 -0.00011 -0.00005 -0.00026 -0.00031 1.81777 R41 1.80726 -0.00000 -0.00001 0.00001 -0.00000 1.80726 R42 1.82628 0.00009 -0.00011 -0.00006 -0.00017 1.82612 R43 1.80866 0.00008 0.00001 0.00020 0.00021 1.80887 R44 2.07708 -0.00036 -0.00019 -0.00097 -0.00116 2.07592 R45 3.35139 -0.00068 -0.00030 -0.00275 -0.00304 3.34835 R46 3.34987 -0.00021 -0.00008 -0.00050 -0.00057 3.34929 R47 3.34996 -0.00010 0.00039 0.00032 0.00070 3.35067 A1 2.10365 0.00002 -0.00004 0.00024 0.00020 2.10385 A2 2.08808 -0.00006 -0.00002 -0.00045 -0.00047 2.08761 A3 2.09127 0.00004 0.00006 0.00021 0.00027 2.09154 A4 1.84678 -0.00006 0.00041 -0.00007 0.00034 1.84712 A5 1.88600 0.00001 0.00013 -0.00041 -0.00027 1.88573 A6 1.97870 0.00018 0.00030 0.00012 0.00042 1.97912 A7 1.86817 -0.00004 0.00008 -0.00009 -0.00001 1.86816 A8 1.95998 -0.00002 -0.00058 0.00094 0.00035 1.96033 A9 1.91889 -0.00009 -0.00030 -0.00053 -0.00083 1.91806 A10 1.92690 0.00005 0.00017 0.00015 0.00033 1.92723 A11 1.93362 -0.00001 0.00029 -0.00079 -0.00050 1.93312 A12 1.89152 -0.00008 -0.00021 -0.00072 -0.00092 1.89060 A13 1.94848 -0.00008 0.00013 -0.00038 -0.00025 1.94823 A14 1.86305 0.00004 -0.00011 0.00077 0.00066 1.86370 A15 1.89781 0.00009 -0.00031 0.00103 0.00072 1.89853 A16 1.86988 -0.00004 0.00001 -0.00004 -0.00004 1.86984 A17 1.86836 0.00000 0.00015 -0.00030 -0.00015 1.86821 A18 1.91869 0.00003 -0.00009 0.00020 0.00011 1.91880 A19 1.96472 0.00003 -0.00025 0.00022 -0.00004 1.96469 A20 1.89778 0.00000 0.00006 0.00000 0.00006 1.89784 A21 1.94271 -0.00002 0.00013 -0.00008 0.00005 1.94276 A22 1.88028 0.00002 0.00001 0.00017 0.00017 1.88045 A23 1.88146 0.00003 -0.00005 0.00001 -0.00004 1.88142 A24 1.90107 -0.00004 0.00003 -0.00026 -0.00022 1.90084 A25 1.98104 -0.00002 -0.00000 -0.00028 -0.00028 1.98076 A26 1.89641 0.00001 -0.00005 0.00048 0.00043 1.89684 A27 1.92182 0.00001 0.00006 -0.00012 -0.00006 1.92176 A28 1.91255 0.00000 -0.00024 0.00019 -0.00005 1.91250 A29 1.96181 -0.00001 -0.00005 -0.00096 -0.00101 1.96080 A30 1.89169 -0.00000 0.00008 0.00039 0.00046 1.89216 A31 1.90086 0.00001 0.00022 0.00069 0.00091 1.90177 A32 1.92627 -0.00001 -0.00012 -0.00021 -0.00033 1.92593 A33 1.87039 0.00001 0.00011 -0.00010 0.00001 1.87040 A34 1.95019 -0.00002 0.00041 0.00139 0.00180 1.95199 A35 1.92881 -0.00001 0.00022 -0.00148 -0.00126 1.92755 A36 1.89902 0.00004 0.00038 -0.00081 -0.00043 1.89859 A37 1.83773 0.00005 -0.00012 0.00013 0.00001 1.83774 A38 1.93970 -0.00002 -0.00054 -0.00006 -0.00060 1.93910 A39 1.90775 -0.00004 -0.00040 0.00086 0.00046 1.90821 A40 1.91694 -0.00004 -0.00026 0.00017 -0.00009 1.91685 A41 1.89933 0.00003 0.00012 -0.00064 -0.00052 1.89881 A42 1.91795 -0.00002 0.00015 -0.00009 0.00006 1.91801 A43 1.94109 -0.00001 0.00010 0.00016 0.00026 1.94136 A44 1.91042 0.00001 0.00002 0.00020 0.00022 1.91064 A45 1.87770 0.00003 -0.00013 0.00019 0.00005 1.87775 A46 1.88691 0.00001 0.00005 -0.00002 0.00002 1.88693 A47 1.95857 0.00003 0.00008 0.00061 0.00070 1.95927 A48 1.89574 -0.00003 0.00002 -0.00038 -0.00036 1.89538 A49 1.96666 -0.00004 0.00020 -0.00005 0.00015 1.96681 A50 1.89636 0.00004 -0.00031 0.00037 0.00006 1.89642 A51 1.85762 -0.00000 -0.00005 -0.00056 -0.00061 1.85702 A52 1.89823 -0.00003 -0.00006 -0.00017 -0.00023 1.89800 A53 1.91045 0.00002 -0.00012 -0.00006 -0.00019 1.91026 A54 1.93432 0.00000 0.00009 0.00046 0.00054 1.93487 A55 1.88568 -0.00001 0.00002 -0.00018 -0.00016 1.88553 A56 1.89539 0.00001 0.00006 0.00040 0.00046 1.89585 A57 1.93863 -0.00000 0.00001 -0.00046 -0.00045 1.93819 A58 1.92330 0.00000 -0.00018 0.00011 -0.00007 1.92323 A59 1.91438 -0.00003 0.00019 0.00045 0.00064 1.91502 A60 1.85920 0.00005 -0.00012 -0.00011 -0.00023 1.85897 A61 1.95106 0.00002 -0.00033 -0.00001 -0.00034 1.95072 A62 1.89314 -0.00004 0.00026 -0.00041 -0.00015 1.89300 A63 1.92043 -0.00000 0.00019 -0.00005 0.00014 1.92056 A64 2.18981 0.00004 0.00009 0.00030 0.00039 2.19020 A65 2.06137 -0.00001 0.00001 -0.00011 -0.00010 2.06127 A66 2.02702 -0.00002 -0.00004 0.00011 0.00007 2.02709 A67 2.13043 -0.00005 0.00008 -0.00002 0.00006 2.13049 A68 2.08529 0.00005 0.00011 0.00034 0.00045 2.08574 A69 2.04106 -0.00000 -0.00010 -0.00011 -0.00021 2.04085 A70 2.10944 -0.00002 0.00010 -0.00002 0.00008 2.10952 A71 2.11598 0.00003 -0.00007 0.00001 -0.00006 2.11591 A72 2.05765 -0.00002 -0.00004 -0.00003 -0.00007 2.05757 A73 1.99556 0.00002 -0.00001 0.00002 0.00001 1.99557 A74 2.01559 -0.00000 -0.00010 0.00071 0.00061 2.01620 A75 1.85442 -0.00156 0.00416 -0.01332 -0.00916 1.84527 A76 1.90257 -0.00001 0.00003 0.00002 0.00004 1.90261 A77 1.85348 -0.00002 0.00028 0.00048 0.00075 1.85423 A78 1.91057 0.00001 0.00004 -0.00002 0.00002 1.91060 A79 1.80562 -0.00021 0.00013 -0.00104 -0.00091 1.80471 A80 1.89855 -0.00016 -0.00001 -0.00170 -0.00171 1.89684 A81 1.88404 0.00025 0.00001 0.00143 0.00145 1.88549 A82 1.88598 -0.00015 -0.00041 -0.00242 -0.00283 1.88316 A83 1.91382 0.00009 0.00049 0.00157 0.00205 1.91587 A84 1.92672 0.00018 -0.00060 0.00241 0.00185 1.92857 A85 1.92519 -0.00004 -0.00087 -0.00101 -0.00188 1.92331 A86 1.92713 -0.00032 0.00136 -0.00193 -0.00059 1.92654 A87 3.23956 -0.00053 -0.00332 0.00795 0.00462 3.24418 A88 2.98983 -0.00021 -0.00249 -0.00510 -0.00759 2.98224 D1 -0.04198 0.00003 0.00066 0.00297 0.00363 -0.03835 D2 -3.07189 -0.00001 -0.00016 -0.00034 -0.00050 -3.07239 D3 3.12060 0.00004 0.00057 0.00276 0.00333 3.12393 D4 0.09069 0.00000 -0.00025 -0.00055 -0.00080 0.08989 D5 0.18894 -0.00002 -0.00072 -0.00233 -0.00305 0.18588 D6 3.07809 -0.00001 -0.00034 -0.00133 -0.00168 3.07641 D7 -2.97368 -0.00004 -0.00063 -0.00213 -0.00276 -2.97644 D8 -0.08453 -0.00002 -0.00025 -0.00113 -0.00138 -0.08591 D9 -3.10404 -0.00007 -0.00060 -0.00219 -0.00278 -3.10682 D10 0.05477 0.00001 0.00010 0.00085 0.00096 0.05573 D11 0.05839 -0.00005 -0.00069 -0.00239 -0.00308 0.05531 D12 -3.06598 0.00003 0.00001 0.00065 0.00066 -3.06532 D13 -1.07111 0.00003 0.00016 0.00021 0.00038 -1.07074 D14 3.05694 0.00003 0.00057 -0.00016 0.00042 3.05736 D15 0.97906 0.00001 0.00031 -0.00027 0.00004 0.97910 D16 0.92505 -0.00004 0.00052 -0.00011 0.00041 0.92546 D17 -1.23008 -0.00005 0.00093 -0.00048 0.00045 -1.22963 D18 2.97523 -0.00006 0.00067 -0.00060 0.00007 2.97530 D19 3.05653 -0.00002 0.00042 -0.00099 -0.00057 3.05596 D20 0.90140 -0.00003 0.00083 -0.00136 -0.00053 0.90087 D21 -1.17648 -0.00004 0.00057 -0.00148 -0.00091 -1.17739 D22 1.04180 -0.00002 0.00004 0.00072 0.00077 1.04256 D23 -0.96662 0.00001 -0.00034 0.00126 0.00092 -0.96570 D24 -3.07409 0.00016 0.00033 0.00141 0.00174 -3.07235 D25 -1.02792 0.00001 -0.00008 0.00037 0.00029 -1.02763 D26 0.95406 -0.00007 0.00049 0.00005 0.00054 0.95461 D27 3.08744 -0.00017 -0.00034 0.00082 0.00048 3.08792 D28 2.73278 0.00050 0.00311 0.01203 0.01514 2.74793 D29 0.64062 0.00045 0.00279 0.01135 0.01414 0.65477 D30 -1.43734 0.00058 0.00327 0.01121 0.01448 -1.42286 D31 1.23341 -0.00006 -0.00116 -0.00746 -0.00862 1.22479 D32 -3.00956 -0.00002 -0.00091 -0.00738 -0.00829 -3.01785 D33 -0.91481 -0.00005 -0.00103 -0.00774 -0.00876 -0.92357 D34 -0.93426 0.00001 -0.00165 -0.00652 -0.00817 -0.94243 D35 1.10595 0.00005 -0.00140 -0.00644 -0.00784 1.09811 D36 -3.08248 0.00003 -0.00152 -0.00680 -0.00832 -3.09080 D37 -3.01504 -0.00004 -0.00132 -0.00686 -0.00818 -3.02322 D38 -0.97483 0.00000 -0.00107 -0.00678 -0.00785 -0.98268 D39 1.11993 -0.00003 -0.00119 -0.00714 -0.00833 1.11160 D40 -1.58207 -0.00003 -0.00096 -0.00304 -0.00399 -1.58607 D41 0.57703 -0.00006 -0.00037 -0.00422 -0.00458 0.57245 D42 2.64876 0.00003 -0.00074 -0.00271 -0.00344 2.64531 D43 1.10571 -0.00002 -0.00012 -0.00045 -0.00057 1.10514 D44 -3.03335 -0.00002 -0.00015 -0.00069 -0.00083 -3.03418 D45 -0.94834 -0.00002 -0.00008 -0.00097 -0.00105 -0.94939 D46 -1.00571 -0.00004 0.00009 -0.00052 -0.00043 -1.00613 D47 1.13843 -0.00003 0.00007 -0.00076 -0.00069 1.13774 D48 -3.05975 -0.00003 0.00013 -0.00104 -0.00091 -3.06066 D49 -3.11814 -0.00003 -0.00009 -0.00036 -0.00046 -3.11860 D50 -0.97401 -0.00003 -0.00012 -0.00060 -0.00072 -0.97473 D51 1.11100 -0.00002 -0.00006 -0.00089 -0.00094 1.11006 D52 -1.10782 -0.00001 0.00012 0.00003 0.00014 -1.10768 D53 2.99582 0.00001 -0.00023 -0.00032 -0.00054 2.99527 D54 0.94693 0.00002 -0.00023 0.00025 0.00002 0.94696 D55 0.94144 -0.00001 0.00016 -0.00024 -0.00008 0.94135 D56 -1.23811 0.00001 -0.00018 -0.00058 -0.00077 -1.23888 D57 2.99619 0.00002 -0.00018 -0.00002 -0.00020 2.99599 D58 3.10244 -0.00002 0.00019 -0.00019 -0.00000 3.10244 D59 0.92290 0.00000 -0.00015 -0.00053 -0.00069 0.92221 D60 -1.12599 0.00001 -0.00015 0.00003 -0.00012 -1.12611 D61 1.09971 0.00003 -0.00040 -0.00038 -0.00078 1.09893 D62 -3.04984 0.00001 -0.00051 0.00027 -0.00024 -3.05008 D63 -0.92934 -0.00001 -0.00031 -0.00008 -0.00038 -0.92972 D64 -0.95045 0.00006 -0.00036 -0.00026 -0.00062 -0.95107 D65 1.18318 0.00003 -0.00047 0.00038 -0.00008 1.18310 D66 -2.97950 0.00002 -0.00027 0.00004 -0.00022 -2.97972 D67 -3.08633 0.00005 -0.00035 -0.00036 -0.00071 -3.08705 D68 -0.95270 0.00003 -0.00046 0.00028 -0.00017 -0.95287 D69 1.16781 0.00001 -0.00026 -0.00006 -0.00032 1.16749 D70 -2.66752 0.00005 0.00049 0.00130 0.00179 -2.66573 D71 0.72047 0.00003 0.00009 0.00026 0.00035 0.72082 D72 -0.62553 0.00002 0.00048 0.00136 0.00184 -0.62369 D73 2.76246 -0.00000 0.00008 0.00032 0.00041 2.76286 D74 1.54853 0.00004 0.00029 0.00159 0.00187 1.55040 D75 -1.34667 0.00002 -0.00011 0.00055 0.00044 -1.34623 D76 -1.12701 0.00003 -0.00021 0.00071 0.00049 -1.12651 D77 0.98914 0.00003 -0.00013 0.00107 0.00094 0.99008 D78 3.05310 0.00004 0.00003 0.00062 0.00065 3.05375 D79 3.07439 -0.00001 -0.00016 0.00076 0.00060 3.07499 D80 -1.09265 -0.00000 -0.00007 0.00112 0.00105 -1.09160 D81 0.97132 0.00000 0.00008 0.00067 0.00075 0.97206 D82 0.93004 -0.00001 -0.00020 0.00075 0.00055 0.93060 D83 3.04619 -0.00000 -0.00011 0.00112 0.00100 3.04719 D84 -1.17303 0.00001 0.00004 0.00066 0.00071 -1.17233 D85 2.97964 -0.00002 -0.00009 -0.00038 -0.00046 2.97918 D86 -1.22243 0.00001 -0.00011 -0.00034 -0.00045 -1.22288 D87 0.90786 0.00001 -0.00013 -0.00000 -0.00014 0.90772 D88 -3.09618 0.00000 0.00098 -0.00146 -0.00048 -3.09666 D89 1.09247 -0.00001 0.00056 -0.00051 0.00005 1.09252 D90 -0.97124 0.00002 0.00138 -0.00157 -0.00019 -0.97143 D91 1.03449 0.00000 0.00105 -0.00083 0.00022 1.03470 D92 -1.06005 -0.00000 0.00063 0.00012 0.00075 -1.05930 D93 -3.12376 0.00003 0.00145 -0.00094 0.00050 -3.12326 D94 -1.01426 -0.00001 0.00085 -0.00099 -0.00014 -1.01440 D95 -3.10880 -0.00001 0.00043 -0.00004 0.00039 -3.10841 D96 1.11068 0.00001 0.00125 -0.00110 0.00015 1.11082 D97 -1.04071 -0.00001 0.00006 -0.00113 -0.00108 -1.04179 D98 1.08211 -0.00001 -0.00012 -0.00105 -0.00117 1.08094 D99 -3.11719 -0.00001 -0.00008 -0.00098 -0.00106 -3.11826 D100 3.08140 -0.00001 -0.00107 -0.00098 -0.00205 3.07934 D101 -1.07311 -0.00002 -0.00103 -0.00108 -0.00211 -1.07522 D102 0.97879 0.00002 -0.00104 -0.00128 -0.00231 0.97648 D103 -1.09318 -0.00001 -0.00053 -0.00004 -0.00057 -1.09375 D104 1.03550 -0.00002 -0.00049 -0.00014 -0.00063 1.03487 D105 3.08740 0.00002 -0.00049 -0.00034 -0.00083 3.08657 D106 0.99189 -0.00002 -0.00143 0.00039 -0.00103 0.99086 D107 3.12057 -0.00004 -0.00138 0.00029 -0.00109 3.11948 D108 -1.11071 -0.00000 -0.00139 0.00009 -0.00130 -1.11201 D109 0.67341 0.00010 0.00029 0.00767 0.00796 0.68137 D110 -1.48109 0.00011 -0.00013 0.00652 0.00639 -1.47471 D111 2.78117 0.00009 0.00055 0.00589 0.00644 2.78761 D112 1.13060 0.00002 0.00016 0.00034 0.00050 1.13110 D113 -2.97786 0.00003 0.00044 0.00107 0.00151 -2.97634 D114 -0.92376 0.00003 0.00029 0.00060 0.00089 -0.92287 D115 -0.97299 0.00001 0.00012 0.00092 0.00103 -0.97196 D116 1.20173 0.00002 0.00039 0.00165 0.00205 1.20378 D117 -3.02736 0.00002 0.00024 0.00118 0.00142 -3.02594 D118 -3.04543 -0.00003 0.00021 0.00046 0.00066 -3.04476 D119 -0.87070 -0.00001 0.00048 0.00120 0.00168 -0.86902 D120 1.18340 -0.00001 0.00033 0.00072 0.00105 1.18445 D121 -1.04345 0.00004 -0.00009 -0.00046 -0.00055 -1.04399 D122 1.07050 0.00001 -0.00026 -0.00056 -0.00083 1.06968 D123 -3.12071 0.00003 -0.00026 -0.00010 -0.00037 -3.12108 D124 -0.78973 0.00002 0.00012 0.00105 0.00118 -0.78855 D125 -2.84633 0.00003 0.00021 0.00140 0.00160 -2.84473 D126 1.29267 0.00001 0.00022 0.00171 0.00193 1.29460 D127 -2.92463 0.00001 -0.00014 0.00065 0.00051 -2.92412 D128 1.30196 0.00002 -0.00006 0.00100 0.00094 1.30289 D129 -0.84222 0.00001 -0.00005 0.00131 0.00126 -0.84096 D130 1.28176 -0.00001 0.00016 0.00058 0.00075 1.28250 D131 -0.77485 -0.00000 0.00024 0.00093 0.00117 -0.77368 D132 -2.91902 -0.00001 0.00025 0.00124 0.00150 -2.91753 D133 0.35950 -0.00003 -0.00037 -0.00236 -0.00272 0.35678 D134 -2.89182 0.00001 0.00044 0.00088 0.00132 -2.89050 D135 2.43173 -0.00002 -0.00054 -0.00263 -0.00316 2.42857 D136 -0.81959 0.00002 0.00028 0.00061 0.00088 -0.81871 D137 -1.74707 -0.00002 -0.00048 -0.00305 -0.00352 -1.75059 D138 1.28480 0.00002 0.00034 0.00019 0.00053 1.28532 D139 -2.36053 -0.00002 0.00009 -0.00142 -0.00133 -2.36186 D140 1.85823 0.00000 0.00022 -0.00108 -0.00087 1.85736 D141 -0.21891 -0.00000 0.00012 -0.00120 -0.00107 -0.21998 D142 -0.53414 0.00001 -0.00230 -0.00094 -0.00323 -0.53737 D143 -2.67287 0.00002 -0.00198 -0.00139 -0.00337 -2.67624 D144 1.50564 0.00006 -0.00222 -0.00084 -0.00305 1.50259 D145 -2.82595 0.00011 0.00446 0.00903 0.01345 -2.81249 D146 1.43061 -0.00017 0.00524 0.00910 0.01439 1.44500 D147 -0.70005 0.00054 0.00602 0.01054 0.01654 -0.68351 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.145841 0.001800 NO RMS Displacement 0.014548 0.001200 NO Predicted change in Energy=-2.467568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093320 -0.138579 0.673750 2 6 0 0.734620 1.270481 -1.437126 3 6 0 3.338963 -0.798383 -0.307730 4 6 0 -0.758449 0.509917 0.445435 5 6 0 0.325044 0.917190 1.448436 6 6 0 1.685004 0.826694 0.732487 7 6 0 1.971468 -0.639882 0.350652 8 6 0 0.857260 -1.027877 -0.628937 9 6 0 -0.500552 -0.949143 0.071864 10 6 0 -1.623982 -1.536095 -0.761382 11 6 0 -0.637381 1.452424 -0.752184 12 7 0 -2.904822 -1.155283 -0.160061 13 7 0 -2.071988 0.608745 1.065995 14 7 0 -4.318506 0.115615 1.137160 15 8 0 1.731773 1.619815 -0.430241 16 8 0 0.908610 -0.164760 -1.738728 17 8 0 0.862933 1.957353 -2.505003 18 8 0 0.017943 2.216525 1.912273 19 8 0 1.911846 -1.482719 1.485539 20 8 0 -1.535849 -2.932043 -0.744813 21 8 0 -1.667189 1.241956 -1.688222 22 8 0 4.372847 -0.597555 0.643556 23 1 0 3.438631 -0.125541 -1.155846 24 1 0 3.432069 -1.826185 -0.661952 25 1 0 0.320318 0.210721 2.280656 26 1 0 2.457253 1.200974 1.409607 27 1 0 1.020236 -2.043703 -0.993367 28 1 0 -0.455295 -1.540372 0.988341 29 1 0 -1.591116 -1.154450 -1.779913 30 1 0 -0.668026 2.481497 -0.386983 31 1 0 -3.712571 -1.660141 -0.481461 32 1 0 -2.240004 1.409474 1.653031 33 1 0 -4.487368 0.895715 1.743688 34 1 0 -5.094679 -0.475114 0.905799 35 1 0 0.596743 2.431428 2.643384 36 1 0 2.778307 -1.436500 1.900759 37 1 0 -1.662002 -3.269930 -1.630557 38 1 0 -1.274558 1.532025 -2.522196 39 1 0 4.613971 0.328793 0.643337 40 1 0 2.729003 2.158030 -2.765439 41 6 0 3.765979 2.246329 -3.117076 42 17 0 3.852814 3.623533 -4.228513 43 17 0 4.186067 0.743320 -3.957184 44 17 0 4.847611 2.504983 -1.736119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.592861 0.000000 3 C 6.540100 3.512596 0.000000 4 C 2.433988 2.520268 4.366656 0.000000 5 C 3.660601 2.935820 3.887289 1.531613 0.000000 6 C 4.875201 2.409854 2.541359 2.480566 1.539566 7 C 5.099782 2.894033 1.525985 2.963692 2.517999 8 C 4.253813 2.439398 2.512905 2.475803 2.895172 9 C 2.782395 2.954562 3.861178 1.528045 2.461658 10 C 2.484272 3.727801 5.037940 2.528184 3.834136 11 C 3.255182 1.544227 4.590749 1.528812 2.460786 12 N 1.328329 4.556399 6.255720 2.783241 4.161062 13 N 1.324941 3.818450 5.757214 1.456107 2.446868 14 N 1.334334 5.787465 7.846014 3.648009 4.722496 15 O 5.252834 1.459509 2.906157 2.863545 2.449897 16 O 4.672919 1.476873 2.890649 2.829283 3.416018 17 O 5.490841 1.276173 4.307297 3.664564 4.123220 18 O 4.093949 3.553463 5.004723 2.380527 1.413410 19 O 5.245703 4.184249 2.391818 3.490400 2.877305 20 O 3.498782 4.826545 5.339226 3.723994 4.805191 21 O 3.085229 2.415067 5.579453 2.431909 3.730025 22 O 7.480322 4.588626 1.419223 5.253184 4.396248 23 H 6.783360 3.056087 1.087176 4.536892 4.190943 24 H 6.871158 4.179290 1.091109 4.923832 4.651178 25 H 3.789074 3.888012 4.102469 2.149720 1.091655 26 H 5.757147 3.328089 2.779224 3.427525 2.151362 27 H 4.830126 3.355938 2.719819 3.428534 3.900331 28 H 3.003858 3.898677 4.077590 2.142506 2.619204 29 H 3.051077 3.377402 5.157498 2.900970 4.287843 30 H 3.724513 2.129971 5.178789 2.142014 2.608066 31 H 2.008266 5.411040 7.106119 3.780889 5.164249 32 H 2.020794 4.291477 6.312217 2.112462 2.619861 33 H 2.039093 6.125944 8.266180 3.967258 4.821508 34 H 2.042680 6.520516 8.526633 4.470471 5.621953 35 H 4.909273 4.244687 5.163383 3.218654 1.947983 36 H 6.137275 4.758768 2.366210 4.291287 3.429716 37 H 4.142928 5.137757 5.733068 4.406063 5.564218 38 H 4.038921 2.298386 5.623098 3.180865 4.324657 39 H 7.721508 4.501607 1.949538 5.379114 4.403327 40 H 7.141560 2.555332 3.892655 5.018796 5.007539 41 C 8.191955 3.600506 4.164737 6.014737 5.869459 42 Cl 9.297012 4.801231 5.932109 7.266645 7.210908 43 Cl 8.672530 4.305935 4.051290 6.624634 6.645184 44 Cl 8.709436 4.304659 3.902376 6.337774 5.754658 6 7 8 9 10 6 C 0.000000 7 C 1.542305 0.000000 8 C 2.445009 1.533491 0.000000 9 C 2.892521 2.506841 1.530025 0.000000 10 C 4.331720 3.868730 2.536215 1.516873 0.000000 11 C 2.826528 3.521375 2.898454 2.542696 3.147174 12 N 5.078521 4.929977 3.793328 2.424210 1.465318 13 N 3.778058 4.291890 3.759231 2.425845 2.853130 14 N 6.059004 6.383819 5.587059 4.104307 3.686878 15 O 1.408249 2.402806 2.795448 3.440194 4.618497 16 O 2.773567 2.391844 1.406857 2.424715 3.041346 17 O 3.526405 4.016122 3.525798 4.116680 4.629161 18 O 2.470348 3.796575 4.205752 3.698297 4.891472 19 O 2.439658 1.414885 2.406250 2.846549 4.189699 20 O 5.165696 4.330741 3.060432 2.381321 1.398826 21 O 4.155656 4.575822 3.556272 3.043002 2.928902 22 O 3.043171 2.419546 3.763478 4.919397 6.230302 23 H 2.747319 2.164867 2.784837 4.207465 5.270229 24 H 3.469072 2.136829 2.695928 4.095510 5.065341 25 H 2.153745 2.678570 3.207517 2.626381 4.010693 26 H 1.093135 2.178560 3.418101 3.893735 5.372263 27 H 3.414626 2.163780 1.091454 2.155360 2.702475 28 H 3.201459 2.665841 2.145003 1.091571 2.104133 29 H 4.579306 4.182833 2.708378 2.158833 1.088182 30 H 3.086801 4.153798 3.834155 3.465239 4.146693 31 H 6.065627 5.834521 4.615719 3.335978 2.110911 32 H 4.073416 4.861332 4.554240 3.329993 3.858140 33 H 6.255035 6.783448 6.155859 4.700340 4.515313 34 H 6.905711 7.089836 6.171429 4.693202 3.993859 35 H 2.722317 4.071786 4.768936 4.386916 5.680254 36 H 2.771680 1.920526 3.202616 3.785933 5.145586 37 H 5.793855 4.903514 3.518057 3.103748 1.939870 38 H 4.455273 4.848413 3.831733 3.672115 3.554704 39 H 2.972322 2.829632 4.191910 5.302646 6.660562 40 H 3.885599 4.255842 4.268263 5.304229 6.050725 41 C 4.600539 4.855473 5.037053 6.211576 6.993404 42 Cl 6.093704 6.533369 6.600447 7.639006 8.284808 43 Cl 5.315570 5.037375 5.029446 6.407969 7.011815 44 Cl 4.348880 4.745207 5.443331 6.618357 7.691679 11 12 13 14 15 11 C 0.000000 12 N 3.506000 0.000000 13 N 2.464887 2.304044 0.000000 14 N 4.348260 2.301406 2.301105 0.000000 15 O 2.396781 5.410377 4.210651 6.428471 0.000000 16 O 2.445126 4.244477 4.165182 5.972612 2.361026 17 O 2.361836 5.420630 4.815032 6.595807 2.274522 18 O 2.848268 4.919981 2.769288 4.880514 2.963215 19 O 4.485646 5.100539 4.518979 6.441531 3.650802 20 O 4.475583 2.317951 4.012935 4.535772 5.612105 21 O 1.407469 3.100608 2.854913 4.034962 3.643931 22 O 5.590428 7.343114 6.570351 8.734522 3.611792 23 H 4.389395 6.503180 5.986875 8.092541 2.546789 24 H 5.226647 6.392041 6.261735 8.190165 3.849625 25 H 3.414254 4.269027 2.712371 4.778632 3.365518 26 H 3.783295 6.063633 4.580702 6.867543 2.021580 27 H 3.876695 4.109716 4.564899 6.140356 3.774224 28 H 3.466901 2.732636 2.690433 4.205810 4.096636 29 H 2.960004 2.085604 3.382201 4.190590 4.534287 30 H 1.092384 4.275619 2.754896 4.609383 2.550177 31 H 4.383850 1.005305 3.199058 2.477984 6.356226 32 H 2.890554 3.210493 1.006980 2.502073 4.489908 33 H 4.621872 3.214857 2.525010 1.002470 6.627820 34 H 5.131453 2.528668 3.215132 1.002464 7.264584 35 H 3.743180 5.743236 3.596173 5.638384 3.375526 36 H 5.201048 6.051777 5.329654 7.304580 3.983698 37 H 4.911416 2.859841 4.741687 5.116560 6.071909 38 H 1.882889 3.931802 3.789915 4.966158 3.663606 39 H 5.548578 7.705853 6.705152 8.948657 3.335622 40 H 3.985426 7.036052 6.334800 8.310784 2.595630 41 C 5.060887 8.050745 7.366249 9.380692 3.427768 42 Cl 6.079509 9.222528 8.498473 10.385875 4.789631 43 Cl 5.834424 8.264596 8.025814 9.933485 4.385332 44 Cl 5.671080 8.716750 7.702494 9.898612 3.492461 16 17 18 19 20 16 O 0.000000 17 O 2.256684 0.000000 18 O 4.449001 4.504831 0.000000 19 O 3.624831 5.372033 4.177724 0.000000 20 O 3.823755 5.723514 5.998511 4.354493 0.000000 21 O 2.935326 2.753260 4.093045 5.505098 4.281301 22 O 4.226527 5.362879 5.337965 2.747541 6.503084 23 H 2.596593 3.576715 5.157493 3.339150 5.726330 24 H 3.207433 4.930766 5.884420 2.653444 5.090186 25 H 4.079525 5.123249 2.061647 2.456198 4.740864 26 H 3.765041 4.293964 2.689656 2.739607 6.137444 27 H 2.024463 4.279981 5.253273 2.693445 2.717443 28 H 3.345064 5.116175 3.897676 2.419481 2.471471 29 H 2.688831 4.028824 5.252122 4.800175 2.057747 30 H 3.363877 2.665440 2.413989 5.086952 5.494322 31 H 5.017190 6.173833 5.888568 5.961093 2.534799 32 H 4.888354 5.217052 2.411817 5.062676 5.009417 33 H 6.509102 6.914056 4.697956 6.831802 5.436527 34 H 6.567292 7.283104 5.864880 7.102306 4.628854 35 H 5.102976 5.177015 0.956930 4.288432 6.692881 36 H 4.284735 5.881974 4.578682 0.961924 5.277086 37 H 4.032596 5.870642 6.743519 5.067205 0.956360 38 H 2.873868 2.179465 4.669434 5.941699 4.811991 39 H 4.432553 5.160865 5.128080 3.360411 7.097908 40 H 3.124631 1.894813 5.406871 5.656290 6.941234 41 C 3.984689 2.980909 6.272401 6.207066 7.781552 42 Cl 5.405416 3.832236 7.375307 7.905160 9.173299 43 Cl 4.060527 3.824386 7.348069 6.304805 7.521166 44 Cl 4.758494 4.094965 6.059675 5.907586 8.443489 21 22 23 24 25 21 O 0.000000 22 O 6.730752 0.000000 23 H 5.312520 2.081683 0.000000 24 H 6.038969 2.024586 1.770922 0.000000 25 H 4.556932 4.444817 4.652579 4.742459 0.000000 26 H 5.158414 2.736977 3.050294 3.795433 2.511139 27 H 4.301236 4.001358 3.091016 2.444195 4.036278 28 H 4.046483 4.931403 4.664970 4.232819 2.310407 29 H 2.399366 6.461593 5.171699 5.189745 4.691002 30 H 2.056212 5.996080 4.924676 5.953361 3.639992 31 H 3.749937 8.232176 7.345031 7.148847 5.233890 32 H 3.394135 6.984053 6.518662 6.928279 2.895889 33 H 4.455480 9.052267 8.501277 8.712825 4.885836 34 H 4.628711 9.471949 8.785782 8.774318 5.628747 35 H 5.030213 5.237653 5.389672 6.090287 2.267052 36 H 6.310098 2.197031 3.390793 2.673340 2.983180 37 H 4.512258 6.980873 6.010740 5.382579 5.598403 38 H 0.966339 6.815443 5.179631 6.073748 5.230378 39 H 6.761878 0.957215 2.196566 2.782913 4.596760 40 H 4.618018 4.681530 2.882544 4.559927 5.920883 41 C 5.706987 4.753768 3.095051 4.767021 6.719508 42 Cl 6.526516 6.467230 4.865016 6.526623 8.154452 43 Cl 6.297415 4.795794 3.026727 4.246107 7.357875 44 Cl 6.636275 3.938780 3.039999 4.681518 6.472596 26 27 28 29 30 26 H 0.000000 27 H 4.285701 0.000000 28 H 4.021863 2.521448 0.000000 29 H 5.666599 2.868551 3.016994 0.000000 30 H 3.825551 4.867789 4.255843 4.001557 0.000000 31 H 7.058954 4.775837 3.575542 2.538163 5.141142 32 H 4.708178 5.436637 3.511209 4.333574 2.789624 33 H 6.959349 6.816549 4.771024 5.000722 4.652078 34 H 7.752081 6.592381 4.760826 4.466486 5.477964 35 H 2.549063 5.782051 4.429577 6.100066 3.284094 36 H 2.701957 3.440272 3.361469 5.720031 5.697514 37 H 6.797046 3.017291 3.362460 2.121930 5.967694 38 H 5.430936 4.515443 4.736526 2.805056 2.414231 39 H 2.449347 4.606785 5.413895 6.824606 5.796135 40 H 4.291947 4.869773 6.157012 5.532378 4.159506 41 C 4.826633 5.518480 7.000907 6.484733 5.212400 42 Cl 6.293232 7.113876 8.511244 7.645988 6.041489 43 Cl 5.656915 5.155017 7.156515 6.458938 6.271349 44 Cl 4.160510 5.990912 7.204748 7.406117 5.678290 31 32 33 34 35 31 H 0.000000 32 H 4.018339 0.000000 33 H 3.476205 2.307122 0.000000 34 H 2.288887 3.501314 1.717573 0.000000 35 H 6.713850 3.173692 5.386655 6.622649 0.000000 36 H 6.917837 5.774459 7.632425 7.993629 4.502397 37 H 2.848977 5.745682 6.059770 5.101702 7.474890 38 H 4.505378 4.287146 5.378179 5.511178 5.567217 39 H 8.634369 7.011727 9.185126 9.745411 4.955742 40 H 7.828720 6.691356 8.602422 9.034458 5.820365 41 C 8.839439 7.715314 9.673103 10.104506 6.577326 42 Cl 9.959551 8.753116 10.614462 11.100347 7.697147 43 Cl 8.957999 8.556440 10.380349 10.548243 7.700679 44 Cl 9.602038 7.932261 10.091612 10.710268 6.103715 36 37 38 39 40 36 H 0.000000 37 H 5.962214 0.000000 38 H 6.693308 4.899378 0.000000 39 H 2.840252 7.583485 6.792873 0.000000 40 H 5.890372 7.073304 4.059501 4.303367 0.000000 41 C 6.302173 7.880471 5.125537 4.305431 1.098529 42 Cl 8.020378 9.202304 5.794468 5.930395 2.356105 43 Cl 6.406941 7.464535 5.700848 4.638936 2.354719 44 Cl 5.748407 8.702633 6.248641 3.232986 2.380836 41 42 43 44 41 C 0.000000 42 Cl 1.771870 0.000000 43 Cl 1.772369 2.912096 0.000000 44 Cl 1.773096 2.907370 2.911053 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404519 -0.945690 0.249146 2 6 0 -0.186347 -0.899364 0.121963 3 6 0 -1.149174 2.390606 -0.644453 4 6 0 2.149606 -0.141268 0.687971 5 6 0 1.564932 0.865386 1.683282 6 6 0 0.146417 1.226832 1.206378 7 6 0 0.227085 1.951805 -0.152522 8 6 0 0.841293 0.932064 -1.119203 9 6 0 2.255160 0.568812 -0.660943 10 6 0 3.009021 -0.255818 -1.686898 11 6 0 1.197735 -1.336955 0.648716 12 7 0 4.213653 -0.803661 -1.057703 13 7 0 3.484079 -0.540881 1.111925 14 7 0 5.543423 -1.479148 0.694980 15 8 0 -0.678349 0.093303 1.072075 16 8 0 0.013104 -0.204239 -1.165738 17 8 0 -1.000747 -1.870063 -0.030062 18 8 0 1.593952 0.271659 2.965612 19 8 0 1.066617 3.088036 -0.074669 20 8 0 3.409207 0.568337 -2.743938 21 8 0 1.702239 -2.379715 -0.150717 22 8 0 -1.647006 3.450429 0.157502 23 1 0 -1.836610 1.548675 -0.667596 24 1 0 -1.042211 2.784622 -1.656298 25 1 0 2.177733 1.768769 1.674006 26 1 0 -0.315265 1.874751 1.956042 27 1 0 0.881745 1.352115 -2.125778 28 1 0 2.825834 1.489488 -0.525983 29 1 0 2.397748 -1.081771 -2.045068 30 1 0 1.043476 -1.689988 1.670907 31 1 0 4.907835 -1.177999 -1.681097 32 1 0 3.619392 -0.707086 2.095833 33 1 0 5.695060 -1.622368 1.675510 34 1 0 6.280446 -1.732685 0.064544 35 1 0 1.370076 0.932677 3.620326 36 1 0 0.518865 3.804861 0.259139 37 1 0 3.229447 0.130667 -3.575055 38 1 0 0.905946 -2.839777 -0.447483 39 1 0 -2.156180 3.077321 0.877079 40 1 0 -2.731879 -1.101796 0.027064 41 6 0 -3.778892 -0.791194 -0.091494 42 17 0 -4.808798 -2.190342 0.256647 43 17 0 -4.002339 -0.257558 -1.766784 44 17 0 -4.142970 0.531551 1.031744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3035008 0.1073612 0.1005199 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.6807257159 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.6349338823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68978 LenP2D= 141627. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.57D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 0.006948 -0.000469 -0.000941 Ang= 0.81 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2948 2871. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2948 2871. Error on total polarization charges = 0.01137 SCF Done: E(RwB97XD) = -2614.94071122 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68978 LenP2D= 141627. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066883 -0.000087635 0.000070190 2 6 0.000129392 0.000249748 -0.000758183 3 6 0.000072336 0.000020364 -0.000168084 4 6 0.000102829 -0.000012864 -0.000026048 5 6 0.000049880 -0.000033471 -0.000048061 6 6 0.000030126 -0.000034937 -0.000083768 7 6 -0.000119321 -0.000042183 0.000032844 8 6 0.000041325 0.000055663 0.000024902 9 6 0.000093608 -0.000012580 0.000007376 10 6 -0.000050092 0.000016797 0.000053717 11 6 0.000012725 -0.000040116 0.000094700 12 7 0.000011356 0.000102699 -0.000144130 13 7 -0.000049902 0.000017410 -0.000011796 14 7 -0.000062147 0.000078913 -0.000072395 15 8 0.000183853 0.000134466 0.000320864 16 8 -0.000017907 -0.000250973 0.000052139 17 8 -0.000335761 0.000138385 0.000351556 18 8 -0.000005140 0.000003112 -0.000002961 19 8 -0.000115574 -0.000118603 -0.000074069 20 8 0.000024928 -0.000082273 0.000015032 21 8 -0.000110606 0.000040405 0.000048736 22 8 0.000085278 0.000089006 0.000018462 23 1 0.000002196 -0.000038261 0.000121276 24 1 -0.000047611 -0.000011675 0.000026784 25 1 -0.000014056 -0.000033004 0.000029701 26 1 -0.000003590 -0.000011545 0.000026579 27 1 0.000007072 -0.000023970 0.000025867 28 1 -0.000020845 0.000010456 0.000049972 29 1 -0.000016393 0.000069976 0.000000653 30 1 -0.000028387 0.000003553 0.000092650 31 1 0.000019187 -0.000023126 0.000045546 32 1 -0.000014245 0.000014684 -0.000022311 33 1 0.000009635 -0.000031429 0.000044073 34 1 0.000000570 -0.000023419 0.000008906 35 1 -0.000012850 0.000000410 -0.000009014 36 1 -0.000060798 0.000134655 0.000053063 37 1 0.000005030 -0.000003422 -0.000004369 38 1 0.000113268 -0.000039199 -0.000196074 39 1 0.000045953 -0.000011565 0.000033411 40 1 -0.000298863 -0.000170341 0.000132614 41 6 0.000046119 0.000293034 -0.000304610 42 17 -0.000042586 -0.000198044 0.000030464 43 17 0.000210823 0.000017504 0.000024385 44 17 0.000062301 -0.000156608 0.000089411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758183 RMS 0.000121482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408802 RMS 0.000072864 Search for a local minimum. Step number 29 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 DE= -2.26D-05 DEPred=-2.47D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 2.3784D-01 1.5182D-01 Trust test= 9.15D-01 RLast= 5.06D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00323 0.00388 0.00911 0.01043 0.01122 Eigenvalues --- 0.01164 0.01283 0.01369 0.01501 0.01510 Eigenvalues --- 0.01518 0.01637 0.01689 0.01791 0.01840 Eigenvalues --- 0.01961 0.02073 0.02355 0.02555 0.02605 Eigenvalues --- 0.02656 0.03001 0.03223 0.03330 0.03577 Eigenvalues --- 0.03892 0.04309 0.04627 0.04807 0.04940 Eigenvalues --- 0.05034 0.05115 0.05283 0.05425 0.05588 Eigenvalues --- 0.05658 0.05685 0.05934 0.05944 0.06061 Eigenvalues --- 0.06267 0.06476 0.06637 0.06854 0.07144 Eigenvalues --- 0.07617 0.07783 0.08023 0.08655 0.08993 Eigenvalues --- 0.09990 0.10470 0.11030 0.11470 0.11831 Eigenvalues --- 0.12372 0.12430 0.13543 0.13843 0.14453 Eigenvalues --- 0.14539 0.15082 0.15504 0.15946 0.15997 Eigenvalues --- 0.16000 0.16004 0.16008 0.16074 0.16155 Eigenvalues --- 0.16244 0.16893 0.18011 0.19128 0.21066 Eigenvalues --- 0.22218 0.22261 0.22522 0.23227 0.24889 Eigenvalues --- 0.25086 0.25883 0.26476 0.26540 0.27174 Eigenvalues --- 0.27755 0.28967 0.29417 0.29640 0.29834 Eigenvalues --- 0.30504 0.30640 0.31593 0.32363 0.33032 Eigenvalues --- 0.34131 0.34390 0.34546 0.34575 0.34616 Eigenvalues --- 0.34704 0.34743 0.35275 0.35563 0.36941 Eigenvalues --- 0.39260 0.41527 0.42569 0.43352 0.43406 Eigenvalues --- 0.44424 0.45591 0.46215 0.46451 0.46762 Eigenvalues --- 0.47292 0.47307 0.53811 0.55008 0.55411 Eigenvalues --- 0.56151 0.56222 0.56287 0.58398 0.59170 Eigenvalues --- 0.74352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.13602462D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.47839 3.00000 -1.71782 -0.00304 0.16592 RFO-DIIS coefs: -0.03562 -0.88783 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00588960 RMS(Int)= 0.00002569 Iteration 2 RMS(Cart)= 0.00006759 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51018 -0.00002 -0.00003 -0.00002 -0.00005 2.51013 R2 2.50378 -0.00002 0.00008 -0.00015 -0.00007 2.50370 R3 2.52153 0.00005 0.00002 0.00008 0.00010 2.52162 R4 2.91817 -0.00002 0.00006 0.00013 0.00018 2.91835 R5 2.75807 0.00037 0.00107 -0.00010 0.00097 2.75904 R6 2.79088 0.00022 0.00078 0.00006 0.00084 2.79173 R7 2.41162 -0.00034 -0.00090 0.00041 -0.00049 2.41113 R8 2.88369 0.00013 0.00050 -0.00035 0.00015 2.88385 R9 2.68194 0.00014 0.00078 -0.00076 0.00002 2.68196 R10 2.05446 -0.00012 -0.00002 -0.00016 -0.00019 2.05428 R11 2.06190 0.00000 -0.00009 0.00012 0.00003 2.06193 R12 2.89433 -0.00007 -0.00026 0.00023 -0.00003 2.89430 R13 2.88759 -0.00004 -0.00003 -0.00004 -0.00007 2.88752 R14 2.88904 -0.00002 0.00003 -0.00011 -0.00008 2.88896 R15 2.75164 0.00004 0.00004 0.00021 0.00025 2.75189 R16 2.90936 -0.00003 0.00000 -0.00023 -0.00022 2.90914 R17 2.67096 -0.00000 0.00007 -0.00009 -0.00002 2.67094 R18 2.06293 0.00005 0.00001 0.00009 0.00010 2.06303 R19 2.91453 -0.00005 0.00004 -0.00052 -0.00047 2.91406 R20 2.66121 0.00004 -0.00017 0.00015 -0.00002 2.66118 R21 2.06573 0.00001 0.00009 -0.00009 -0.00000 2.06573 R22 2.89788 -0.00005 0.00008 -0.00019 -0.00012 2.89776 R23 2.67374 -0.00002 -0.00020 0.00032 0.00012 2.67386 R24 2.89133 -0.00004 0.00026 -0.00044 -0.00018 2.89115 R25 2.65857 0.00002 -0.00021 0.00008 -0.00014 2.65844 R26 2.06255 0.00002 0.00002 0.00004 0.00006 2.06261 R27 2.86647 -0.00000 0.00002 -0.00009 -0.00006 2.86641 R28 2.06277 0.00004 -0.00003 0.00010 0.00008 2.06285 R29 2.76905 -0.00004 0.00006 -0.00023 -0.00018 2.76887 R30 2.64340 0.00008 -0.00004 0.00027 0.00024 2.64364 R31 2.05637 0.00002 0.00004 -0.00001 0.00003 2.05640 R32 2.65973 0.00009 0.00033 -0.00023 0.00010 2.65983 R33 2.06431 0.00004 -0.00002 0.00014 0.00012 2.06443 R34 1.89975 -0.00002 0.00001 -0.00007 -0.00006 1.89969 R35 1.90292 0.00000 -0.00006 0.00009 0.00003 1.90295 R36 1.89439 0.00000 0.00005 -0.00006 -0.00002 1.89438 R37 1.89438 0.00001 0.00001 0.00000 0.00001 1.89439 R38 3.58068 -0.00005 0.00534 -0.00533 0.00001 3.58069 R39 1.80834 -0.00001 -0.00000 -0.00001 -0.00001 1.80833 R40 1.81777 -0.00003 0.00022 -0.00036 -0.00013 1.81764 R41 1.80726 0.00001 0.00001 0.00001 0.00001 1.80727 R42 1.82612 0.00020 0.00016 0.00028 0.00043 1.82655 R43 1.80887 -0.00000 -0.00013 0.00017 0.00004 1.80891 R44 2.07592 0.00030 0.00060 -0.00024 0.00035 2.07627 R45 3.34835 -0.00017 0.00202 -0.00430 -0.00227 3.34608 R46 3.34929 0.00002 0.00025 0.00014 0.00039 3.34969 R47 3.35067 0.00008 -0.00072 0.00161 0.00089 3.35155 A1 2.10385 -0.00001 -0.00006 0.00006 -0.00000 2.10385 A2 2.08761 0.00000 0.00029 -0.00048 -0.00018 2.08743 A3 2.09154 0.00001 -0.00024 0.00045 0.00020 2.09175 A4 1.84712 -0.00004 -0.00046 0.00020 -0.00027 1.84685 A5 1.88573 -0.00003 0.00013 -0.00009 0.00003 1.88576 A6 1.97912 -0.00015 -0.00028 -0.00007 -0.00035 1.97877 A7 1.86816 -0.00004 -0.00023 -0.00021 -0.00044 1.86772 A8 1.96033 0.00013 0.00029 0.00044 0.00073 1.96106 A9 1.91806 0.00012 0.00053 -0.00028 0.00025 1.91831 A10 1.92723 0.00011 -0.00033 0.00093 0.00060 1.92783 A11 1.93312 -0.00002 0.00017 -0.00050 -0.00032 1.93280 A12 1.89060 -0.00008 0.00071 -0.00171 -0.00100 1.88959 A13 1.94823 -0.00006 -0.00003 -0.00006 -0.00008 1.94815 A14 1.86370 0.00000 -0.00032 0.00059 0.00026 1.86397 A15 1.89853 0.00004 -0.00019 0.00073 0.00054 1.89907 A16 1.86984 -0.00005 -0.00000 -0.00003 -0.00004 1.86981 A17 1.86821 0.00004 -0.00022 0.00029 0.00006 1.86827 A18 1.91880 0.00001 -0.00003 -0.00013 -0.00016 1.91863 A19 1.96469 0.00002 0.00039 -0.00047 -0.00008 1.96461 A20 1.89784 0.00001 -0.00010 -0.00002 -0.00012 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Maximum Force 0.000409 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.036590 0.001800 NO RMS Displacement 0.005882 0.001200 NO Predicted change in Energy=-1.025056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092659 -0.140752 0.675015 2 6 0 0.733149 1.276003 -1.436363 3 6 0 3.339883 -0.794007 -0.307842 4 6 0 -0.758728 0.511115 0.445650 5 6 0 0.324799 0.917176 1.449082 6 6 0 1.684496 0.829225 0.732569 7 6 0 1.971480 -0.636556 0.349091 8 6 0 0.857922 -1.023765 -0.631451 9 6 0 -0.499949 -0.947022 0.069252 10 6 0 -1.623073 -1.532331 -0.765498 11 6 0 -0.638657 1.455850 -0.750257 12 7 0 -2.903882 -1.154196 -0.162652 13 7 0 -2.072129 0.607644 1.067169 14 7 0 -4.317620 0.109607 1.141250 15 8 0 1.730731 1.624331 -0.428811 16 8 0 0.908338 -0.159121 -1.740005 17 8 0 0.859756 1.964460 -2.503111 18 8 0 0.016741 2.215197 1.915926 19 8 0 1.910090 -1.480391 1.483220 20 8 0 -1.533689 -2.928370 -0.753128 21 8 0 -1.667795 1.246271 -1.687312 22 8 0 4.373148 -0.594825 0.644478 23 1 0 3.440254 -0.119819 -1.154679 24 1 0 3.432417 -1.821461 -0.663269 25 1 0 0.320733 0.208889 2.279826 26 1 0 2.456626 1.202754 1.410238 27 1 0 1.021635 -2.039044 -0.997170 28 1 0 -0.455015 -1.540098 0.984598 29 1 0 -1.590951 -1.147409 -1.782836 30 1 0 -0.670006 2.484192 -0.382871 31 1 0 -3.711135 -1.660398 -0.483087 32 1 0 -2.240653 1.407357 1.655474 33 1 0 -4.486393 0.885392 1.753296 34 1 0 -5.092697 -0.482688 0.910200 35 1 0 0.595278 2.428743 2.647634 36 1 0 2.773515 -1.428409 1.903881 37 1 0 -1.659473 -3.263659 -1.639919 38 1 0 -1.273312 1.535470 -2.520980 39 1 0 4.615587 0.331199 0.645054 40 1 0 2.727164 2.141547 -2.770995 41 6 0 3.765586 2.231527 -3.118501 42 17 0 3.852026 3.604170 -4.233686 43 17 0 4.195755 0.726625 -3.950519 44 17 0 4.840360 2.498860 -1.733247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593682 0.000000 3 C 6.539904 3.514763 0.000000 4 C 2.434086 2.520461 4.366887 0.000000 5 C 3.660248 2.936205 3.886600 1.531598 0.000000 6 C 4.874975 2.410173 2.541189 2.480496 1.539449 7 C 5.098779 2.894683 1.526066 2.963192 2.517066 8 C 4.253663 2.439750 2.513492 2.475795 2.894839 9 C 2.781935 2.954530 3.861337 1.528008 2.461580 10 C 2.484200 3.726739 5.038403 2.527775 3.833883 11 C 3.256173 1.544325 4.591990 1.528769 2.460795 12 N 1.328304 4.555898 6.255831 2.782981 4.160848 13 N 1.324902 3.818895 5.757183 1.456237 2.446821 14 N 1.334386 5.789200 7.845619 3.648395 4.722181 15 O 5.253479 1.460022 2.907295 2.863798 2.450142 16 O 4.673396 1.477319 2.892505 2.829384 3.416023 17 O 5.491265 1.275914 4.310380 3.664273 4.123447 18 O 4.093742 3.554316 5.004371 2.380536 1.413400 19 O 5.241691 4.184120 2.392349 3.487869 2.874481 20 O 3.498684 4.825155 5.339053 3.723936 4.805407 21 O 3.087824 2.414206 5.580547 2.432362 3.730376 22 O 7.479665 4.591240 1.419234 5.253455 4.395755 23 H 6.784332 3.058771 1.087077 4.537684 4.190583 24 H 6.869672 4.180671 1.091124 4.923039 4.649672 25 H 3.787996 3.888300 4.100865 2.149599 1.091706 26 H 5.756746 3.328495 2.778308 3.427433 2.151220 27 H 4.829816 3.356434 2.720214 3.428518 3.899868 28 H 3.001862 3.899129 4.077782 2.142471 2.619553 29 H 3.051150 3.375561 5.158840 2.899906 4.286947 30 H 3.725413 2.130354 5.179906 2.141810 2.607917 31 H 2.008242 5.411363 7.106208 3.780838 5.163907 32 H 2.020856 4.291876 6.312130 2.112587 2.620004 33 H 2.039156 6.129446 8.265546 3.968061 4.820905 34 H 2.042642 6.522257 8.525782 4.470653 5.621324 35 H 4.908606 4.245803 5.162733 3.218596 1.947953 36 H 6.130266 4.757537 2.369590 4.285432 3.421231 37 H 4.143125 5.135622 5.732990 4.405663 5.564050 38 H 4.041550 2.295562 5.621922 3.180408 4.324077 39 H 7.722738 4.505360 1.949748 5.381021 4.404621 40 H 7.138221 2.550785 3.880724 5.015631 5.007943 41 C 8.188650 3.596984 4.151491 6.011024 5.867653 42 Cl 9.292386 4.792992 5.917644 7.261007 7.207990 43 Cl 8.675764 4.314214 4.039051 6.627190 6.646526 44 Cl 8.700578 4.295661 3.889239 6.328389 5.746236 6 7 8 9 10 6 C 0.000000 7 C 1.542053 0.000000 8 C 2.444862 1.533429 0.000000 9 C 2.892550 2.506523 1.529931 0.000000 10 C 4.331417 3.868531 2.536128 1.516840 0.000000 11 C 2.826389 3.521299 2.898681 2.542564 3.146194 12 N 5.078248 4.929401 3.793146 2.423963 1.465224 13 N 3.778000 4.291205 3.759255 2.425814 2.853036 14 N 6.058900 6.382559 5.586880 4.103688 3.686764 15 O 1.408238 2.403061 2.795581 3.440329 4.617995 16 O 2.773603 2.392183 1.406784 2.424350 3.040298 17 O 3.526837 4.016998 3.525990 4.116137 4.627234 18 O 2.470356 3.795849 4.205661 3.698216 4.891113 19 O 2.438995 1.414947 2.405701 2.844657 4.188397 20 O 5.165611 4.330532 3.059759 2.381316 1.398952 21 O 4.155431 4.575619 3.556282 3.043011 2.927861 22 O 3.043768 2.420125 3.764147 4.919553 6.230700 23 H 2.746830 2.164633 2.785556 4.208025 5.271047 24 H 3.468390 2.136167 2.695433 4.094476 5.064783 25 H 2.153758 2.677215 3.206797 2.626078 4.010515 26 H 1.093135 2.178178 3.417856 3.893728 5.372008 27 H 3.414433 2.163700 1.091487 2.155223 2.702760 28 H 3.202300 2.666109 2.145232 1.091611 2.104104 29 H 4.578527 4.182942 2.708866 2.158859 1.088198 30 H 3.086552 4.153587 3.834334 3.465050 4.145745 31 H 6.065384 5.833771 4.615581 3.335521 2.110961 32 H 4.073424 4.860687 4.554288 3.330053 3.858014 33 H 6.254991 6.781757 6.155777 4.699519 4.515341 34 H 6.905289 7.088097 6.170844 4.692135 3.993495 35 H 2.722559 4.071030 4.768773 4.386726 5.679847 36 H 2.766739 1.920329 3.203302 3.783274 5.144548 37 H 5.793318 4.903229 3.517301 3.103638 1.939957 38 H 4.453425 4.845996 3.829119 3.670172 3.551824 39 H 2.974387 2.831156 4.193499 5.304159 6.662078 40 H 3.883851 4.245450 4.253341 5.293441 6.036883 41 C 4.596534 4.844472 5.023629 6.201592 6.981469 42 Cl 6.087873 6.520894 6.584720 7.626816 8.269746 43 Cl 5.314909 5.029146 5.022072 6.403850 7.007568 44 Cl 4.339055 4.732593 5.429793 6.606210 7.678738 11 12 13 14 15 11 C 0.000000 12 N 3.505548 0.000000 13 N 2.465224 2.303987 0.000000 14 N 4.350280 2.301307 2.301252 0.000000 15 O 2.397022 5.410240 4.211099 6.429777 0.000000 16 O 2.445593 4.243965 4.165494 5.973649 2.361411 17 O 2.361446 5.419294 4.814956 6.597505 2.275304 18 O 2.848628 4.919689 2.769113 4.880606 2.963895 19 O 4.483976 5.098002 4.515645 6.436568 3.650662 20 O 4.474649 2.318143 4.013327 4.535223 5.611480 21 O 1.407522 3.100765 2.856308 4.039101 3.643725 22 O 5.591847 7.342992 6.570098 8.733410 3.613720 23 H 4.391333 6.504008 5.987668 8.093734 2.547825 24 H 5.227043 6.390974 6.260590 8.188308 3.850219 25 H 3.414198 4.268706 2.712071 4.777084 3.365752 26 H 3.783197 6.063353 4.580554 6.867149 2.021572 27 H 3.877089 4.109630 4.564847 6.139803 3.774410 28 H 3.466865 2.731676 2.689734 4.203068 4.097417 29 H 2.958047 2.085385 3.381461 4.191073 4.533156 30 H 1.092448 4.275111 2.754995 4.611582 2.550492 31 H 4.384347 1.005274 3.199008 2.477744 6.356595 32 H 2.890723 3.210454 1.006997 2.502474 4.490346 33 H 4.625826 3.214827 2.525190 1.002460 6.630252 34 H 5.133568 2.528407 3.215167 1.002468 7.265786 35 H 3.743632 5.742760 3.595738 5.637744 3.376514 36 H 5.196760 6.048024 5.322204 7.295978 3.980964 37 H 4.909922 2.860193 4.741898 5.116597 6.070644 38 H 1.882707 3.931256 3.791277 4.971199 3.661877 39 H 5.551469 7.707218 6.706723 8.949721 3.338827 40 H 3.985262 7.026668 6.333843 8.310440 2.597348 41 C 5.060397 8.042511 7.364492 9.380098 3.426916 42 Cl 6.075837 9.211822 8.495519 10.384846 4.785053 43 Cl 5.843372 8.263793 8.029802 9.939033 4.391429 44 Cl 5.663371 8.705451 7.694253 9.891403 3.483697 16 17 18 19 20 16 O 0.000000 17 O 2.257053 0.000000 18 O 4.449512 4.505711 0.000000 19 O 3.624698 5.372247 4.174850 0.000000 20 O 3.821801 5.721085 5.998663 4.354022 0.000000 21 O 2.935023 2.751334 4.093873 5.503472 4.279989 22 O 4.228535 5.366674 5.337704 2.748522 6.503035 23 H 2.598990 3.580707 5.157650 3.339321 5.726195 24 H 3.208382 4.933235 5.883340 2.653530 5.088765 25 H 4.079186 5.123385 2.061578 2.452408 4.741317 26 H 3.765094 4.294706 2.689573 2.739214 6.137504 27 H 2.024537 4.280433 5.253047 2.693284 2.716641 28 H 3.345040 5.116119 3.897713 2.417832 2.471948 29 H 2.687935 4.025978 5.250965 4.799509 2.058009 30 H 3.364534 2.665654 2.414218 5.084989 5.493530 31 H 5.017290 6.173584 5.888341 5.957930 2.534156 32 H 4.888688 5.216966 2.411693 5.059390 5.009959 33 H 6.511319 6.918287 4.698195 6.825310 5.435568 34 H 6.568158 7.284979 5.864846 7.096674 4.627587 35 H 5.103570 5.178386 0.956925 4.285548 6.693007 36 H 4.285777 5.881804 4.569005 0.961853 5.278407 37 H 4.030115 5.867269 6.743262 5.067131 0.956367 38 H 2.870741 2.175852 4.670374 5.938272 4.808218 39 H 4.435382 5.165728 5.129712 3.362156 7.098823 40 H 3.108720 1.894818 5.414706 5.646626 6.923201 41 C 3.972319 2.982261 6.276907 6.196534 7.765426 42 Cl 5.389444 3.825862 7.379457 7.893471 9.153922 43 Cl 4.059314 3.841369 7.354943 6.294498 7.510581 44 Cl 4.746125 4.089435 6.055100 5.896319 8.428758 21 22 23 24 25 21 O 0.000000 22 O 6.732003 0.000000 23 H 5.314326 2.081559 0.000000 24 H 6.039189 2.024800 1.771194 0.000000 25 H 4.557256 4.443241 4.651374 4.739906 0.000000 26 H 5.158251 2.736920 3.048856 3.794400 2.511173 27 H 4.301467 4.001677 3.091593 2.443503 4.035241 28 H 4.046453 4.931570 4.665492 4.231638 2.310489 29 H 2.396817 6.462793 5.173350 5.190569 4.690342 30 H 2.056599 5.997432 4.926540 5.953751 3.639852 31 H 3.751549 8.231797 7.346208 7.147639 5.232961 32 H 3.395339 6.983782 6.519350 6.927161 2.896004 33 H 4.462343 9.050524 8.502852 8.710590 4.882965 34 H 4.633176 9.470238 8.786731 8.771869 5.626667 35 H 5.031053 5.237069 5.389493 6.088979 2.266806 36 H 6.306806 2.199951 3.392895 2.679347 2.972914 37 H 4.510186 6.980950 6.010524 5.381554 5.598590 38 H 0.966569 6.814748 5.179234 6.071570 5.229583 39 H 6.764478 0.957234 2.196329 2.783082 4.597087 40 H 4.614277 4.675730 2.869626 4.543712 5.919195 41 C 5.704442 4.745251 3.080790 4.750355 6.715654 42 Cl 6.520133 6.457524 4.849530 6.508566 8.150080 43 Cl 6.306612 4.784527 3.017279 4.228645 7.355342 44 Cl 6.627757 3.929726 3.025313 4.668225 6.463416 26 27 28 29 30 26 H 0.000000 27 H 4.285332 0.000000 28 H 4.022694 2.521279 0.000000 29 H 5.665852 2.870172 3.017159 0.000000 30 H 3.825331 4.868129 4.255715 3.999572 0.000000 31 H 7.058583 4.775642 3.573637 2.539229 5.141608 32 H 4.708124 5.436609 3.510850 4.332542 2.789508 33 H 6.958730 6.815846 4.767169 5.002009 4.656627 34 H 7.751325 6.591309 4.757283 4.467272 5.480384 35 H 2.549277 5.781652 4.429504 6.098978 3.284506 36 H 2.695759 3.443553 3.358715 5.720088 5.691706 37 H 6.796659 3.016811 3.362955 2.122177 5.966323 38 H 5.429329 4.512862 4.734744 2.800641 2.415691 39 H 2.450760 4.607759 5.415538 6.826569 5.799095 40 H 4.293860 4.851043 6.146971 5.517228 4.166690 41 C 4.825062 5.501553 6.990998 6.472535 5.217470 42 Cl 6.290296 7.094506 8.499682 7.629559 6.044163 43 Cl 5.655881 5.142590 7.150041 6.457308 6.284329 44 Cl 4.152539 5.976374 7.193112 7.393207 5.673435 31 32 33 34 35 31 H 0.000000 32 H 4.018318 0.000000 33 H 3.476130 2.307675 0.000000 34 H 2.288441 3.501694 1.717574 0.000000 35 H 6.713247 3.173345 5.385643 6.621796 0.000000 36 H 6.913908 5.765861 7.621195 7.984928 4.491715 37 H 2.849214 5.745935 6.059703 5.101365 7.474654 38 H 4.506613 4.288931 5.386643 5.516671 5.568136 39 H 8.635592 7.013350 9.185932 9.745947 4.957106 40 H 7.819271 6.694166 8.607121 9.032609 5.830005 41 C 8.831412 7.716541 9.676861 10.102800 6.583165 42 Cl 9.949074 8.753795 10.619083 11.098200 7.703285 43 Cl 8.957671 8.562587 10.389341 10.552932 7.706897 44 Cl 9.591162 7.925626 10.087000 10.702479 6.100635 36 37 38 39 40 36 H 0.000000 37 H 5.964733 0.000000 38 H 6.688855 4.894592 0.000000 39 H 2.841495 7.584226 6.793612 0.000000 40 H 5.882278 7.052529 4.053843 4.302660 0.000000 41 C 6.293143 7.862223 5.121721 4.300940 1.098717 42 Cl 8.009979 9.179942 5.786361 5.924312 2.354580 43 Cl 6.398510 7.452848 5.710386 4.631621 2.355853 44 Cl 5.737943 8.686954 6.239041 3.225770 2.381216 41 42 43 44 41 C 0.000000 42 Cl 1.770667 0.000000 43 Cl 1.772577 2.911804 0.000000 44 Cl 1.773565 2.907011 2.910778 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.406364 -0.936938 0.245946 2 6 0 -0.185787 -0.903602 0.132123 3 6 0 -1.156817 2.383149 -0.647575 4 6 0 2.150221 -0.137048 0.687270 5 6 0 1.566357 0.873807 1.678767 6 6 0 0.145601 1.229295 1.204443 7 6 0 0.221397 1.947576 -0.158002 8 6 0 0.834202 0.924081 -1.121503 9 6 0 2.250067 0.565807 -0.665812 10 6 0 3.001888 -0.263622 -1.689343 11 6 0 1.200911 -1.334986 0.657399 12 7 0 4.209970 -0.804645 -1.061081 13 7 0 3.487098 -0.531004 1.109387 14 7 0 5.549182 -1.462880 0.690846 15 8 0 -0.677327 0.093471 1.078642 16 8 0 0.008442 -0.214200 -1.159956 17 8 0 -0.997617 -1.877228 -0.012581 18 8 0 1.601070 0.287508 2.964360 19 8 0 1.060837 3.084442 -0.087637 20 8 0 3.396119 0.554850 -2.753182 21 8 0 1.704260 -2.381052 -0.138531 22 8 0 -1.653297 3.446752 0.150224 23 1 0 -1.843500 1.540577 -0.664154 24 1 0 -1.052381 2.771864 -1.661748 25 1 0 2.177196 1.778478 1.662365 26 1 0 -0.315139 1.880321 1.951990 27 1 0 0.870908 1.339323 -2.130250 28 1 0 2.819985 1.487993 -0.537818 29 1 0 2.391282 -1.093404 -2.039766 30 1 0 1.050762 -1.682632 1.682113 31 1 0 4.904085 -1.178925 -1.684534 32 1 0 3.625698 -0.691865 2.093743 33 1 0 5.706571 -1.595951 1.671890 34 1 0 6.285231 -1.716281 0.059212 35 1 0 1.378291 0.951870 3.616048 36 1 0 0.515656 3.800416 0.251950 37 1 0 3.213923 0.111610 -3.580818 38 1 0 0.907022 -2.841818 -0.432405 39 1 0 -2.161292 3.077283 0.872533 40 1 0 -2.726411 -1.102348 0.021530 41 6 0 -3.773993 -0.791307 -0.092505 42 17 0 -4.801059 -2.190601 0.257311 43 17 0 -4.005258 -0.253229 -1.765532 44 17 0 -4.133331 0.529688 1.035051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3037306 0.1074670 0.1006724 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3397.6752326103 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3397.6294031888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68992 LenP2D= 141662. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.56D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001590 -0.000519 -0.000417 Ang= 0.20 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2929 2845. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2940 2897. Error on total polarization charges = 0.01137 SCF Done: E(RwB97XD) = -2614.94072173 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68992 LenP2D= 141662. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000488 -0.000070467 0.000001897 2 6 0.000110785 0.000111930 -0.000249708 3 6 -0.000059597 -0.000145420 -0.000086984 4 6 0.000066852 -0.000038684 -0.000005048 5 6 -0.000041474 0.000021136 0.000024766 6 6 0.000004958 0.000027514 -0.000054294 7 6 -0.000078996 0.000029459 0.000103963 8 6 0.000045713 0.000004196 0.000014227 9 6 -0.000004529 -0.000021423 0.000049257 10 6 -0.000000904 -0.000062224 -0.000036571 11 6 0.000015935 -0.000078885 0.000009030 12 7 -0.000010158 0.000051061 -0.000046718 13 7 0.000013495 0.000037665 -0.000027956 14 7 -0.000021548 0.000090551 -0.000074836 15 8 0.000050829 0.000083824 0.000134679 16 8 0.000054032 -0.000087494 0.000019294 17 8 -0.000114097 0.000087498 0.000185373 18 8 -0.000018859 0.000034059 -0.000013230 19 8 -0.000032049 -0.000105769 -0.000136617 20 8 -0.000025232 -0.000008317 0.000023293 21 8 -0.000082643 0.000087267 0.000006411 22 8 -0.000016179 0.000109771 0.000046546 23 1 0.000003450 -0.000060183 0.000090785 24 1 0.000052523 0.000017804 -0.000014436 25 1 0.000011122 -0.000003641 -0.000019209 26 1 0.000016000 0.000015872 0.000028240 27 1 0.000004955 -0.000000900 0.000007917 28 1 0.000005851 0.000022803 0.000011523 29 1 0.000007073 0.000077431 0.000004527 30 1 -0.000034461 -0.000013937 0.000023361 31 1 0.000002463 -0.000041423 0.000035267 32 1 -0.000001052 -0.000004572 -0.000006386 33 1 0.000003530 -0.000027629 0.000036444 34 1 0.000015181 -0.000029901 0.000007622 35 1 -0.000018841 0.000004374 -0.000014854 36 1 0.000034206 0.000026439 0.000051044 37 1 0.000006828 0.000009066 -0.000006141 38 1 0.000011787 -0.000049648 -0.000059814 39 1 0.000016405 -0.000022931 -0.000003803 40 1 -0.000196991 -0.000076251 0.000216644 41 6 0.000031312 -0.000002272 -0.000015173 42 17 0.000012493 0.000076936 -0.000215232 43 17 0.000146283 0.000037626 -0.000030877 44 17 0.000014035 -0.000112311 -0.000014225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249708 RMS 0.000066062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426597 RMS 0.000060039 Search for a local minimum. Step number 30 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 DE= -1.05D-05 DEPred=-1.03D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 2.5532D-01 1.2140D-01 Trust test= 1.03D+00 RLast= 4.05D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00329 0.00824 0.00939 0.01089 Eigenvalues --- 0.01124 0.01254 0.01360 0.01469 0.01503 Eigenvalues --- 0.01516 0.01626 0.01686 0.01747 0.01860 Eigenvalues --- 0.01956 0.02056 0.02337 0.02556 0.02585 Eigenvalues --- 0.02653 0.02999 0.03212 0.03508 0.03742 Eigenvalues --- 0.03918 0.04288 0.04625 0.04812 0.04940 Eigenvalues --- 0.05016 0.05119 0.05339 0.05418 0.05581 Eigenvalues --- 0.05661 0.05683 0.05933 0.05949 0.06082 Eigenvalues --- 0.06286 0.06475 0.06635 0.06850 0.07148 Eigenvalues --- 0.07668 0.07780 0.08025 0.08653 0.08988 Eigenvalues --- 0.09957 0.10610 0.11023 0.11496 0.11821 Eigenvalues --- 0.12289 0.12996 0.13593 0.13927 0.14398 Eigenvalues --- 0.14489 0.15274 0.15511 0.15948 0.15994 Eigenvalues --- 0.16000 0.16003 0.16010 0.16090 0.16161 Eigenvalues --- 0.16252 0.17267 0.18087 0.19409 0.20695 Eigenvalues --- 0.22209 0.22229 0.22933 0.23471 0.24870 Eigenvalues --- 0.25086 0.25887 0.26524 0.26613 0.27265 Eigenvalues --- 0.28178 0.28960 0.29358 0.29702 0.30164 Eigenvalues --- 0.30385 0.30922 0.31573 0.32422 0.33329 Eigenvalues --- 0.34146 0.34419 0.34551 0.34577 0.34616 Eigenvalues --- 0.34733 0.34749 0.35249 0.35505 0.36934 Eigenvalues --- 0.39150 0.42231 0.42826 0.43347 0.43431 Eigenvalues --- 0.44550 0.45741 0.46418 0.46634 0.46819 Eigenvalues --- 0.47294 0.47313 0.53782 0.55112 0.55407 Eigenvalues --- 0.56155 0.56241 0.56287 0.58411 0.59184 Eigenvalues --- 0.74546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.72836994D-05. 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: 0.89693 -0.15086 2.90956 -2.00000 0.40936 RFO-DIIS coefs: 0.08818 -0.04676 -1.10641 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01321886 RMS(Int)= 0.00006551 Iteration 2 RMS(Cart)= 0.00021350 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51013 -0.00003 -0.00001 -0.00007 -0.00008 2.51005 R2 2.50370 0.00001 0.00007 -0.00014 -0.00007 2.50363 R3 2.52162 -0.00000 0.00001 0.00006 0.00006 2.52169 R4 2.91835 0.00001 -0.00005 0.00049 0.00044 2.91879 R5 2.75904 0.00014 0.00063 0.00019 0.00082 2.75986 R6 2.79173 0.00011 0.00039 0.00040 0.00079 2.79252 R7 2.41113 -0.00010 -0.00044 0.00012 -0.00031 2.41081 R8 2.88385 0.00000 0.00009 -0.00026 -0.00017 2.88367 R9 2.68196 0.00004 0.00041 -0.00064 -0.00024 2.68173 R10 2.05428 -0.00011 -0.00006 -0.00018 -0.00024 2.05404 R11 2.06193 -0.00001 -0.00004 0.00010 0.00007 2.06199 R12 2.89430 -0.00006 -0.00017 0.00011 -0.00006 2.89424 R13 2.88752 -0.00001 0.00006 -0.00014 -0.00008 2.88744 R14 2.88896 -0.00005 0.00005 -0.00018 -0.00012 2.88883 R15 2.75189 -0.00002 0.00001 0.00018 0.00019 2.75208 R16 2.90914 0.00003 0.00004 -0.00010 -0.00006 2.90908 R17 2.67094 0.00003 0.00006 0.00001 0.00007 2.67101 R18 2.06303 -0.00001 -0.00001 0.00000 -0.00001 2.06302 R19 2.91406 0.00010 0.00008 -0.00009 -0.00001 2.91405 R20 2.66118 0.00005 -0.00011 0.00016 0.00006 2.66124 R21 2.06573 0.00003 0.00006 0.00003 0.00009 2.06582 R22 2.89776 -0.00005 -0.00002 -0.00028 -0.00030 2.89746 R23 2.67386 -0.00002 -0.00014 0.00033 0.00020 2.67406 R24 2.89115 0.00002 0.00015 -0.00031 -0.00016 2.89099 R25 2.65844 0.00004 -0.00004 -0.00010 -0.00014 2.65830 R26 2.06261 -0.00000 0.00000 0.00005 0.00006 2.06267 R27 2.86641 0.00003 0.00005 -0.00001 0.00004 2.86645 R28 2.06285 -0.00000 -0.00004 0.00007 0.00003 2.06288 R29 2.76887 -0.00001 0.00006 -0.00030 -0.00023 2.76864 R30 2.64364 -0.00000 -0.00005 0.00027 0.00023 2.64386 R31 2.05640 0.00002 -0.00001 0.00006 0.00006 2.05645 R32 2.65983 0.00008 0.00018 -0.00007 0.00011 2.65994 R33 2.06443 -0.00000 -0.00002 0.00011 0.00009 2.06451 R34 1.89969 0.00001 0.00001 -0.00003 -0.00002 1.89967 R35 1.90295 -0.00001 -0.00003 0.00008 0.00004 1.90299 R36 1.89438 0.00000 0.00002 -0.00005 -0.00003 1.89435 R37 1.89439 0.00000 -0.00000 -0.00001 -0.00001 1.89438 R38 3.58069 -0.00000 0.00099 -0.00485 -0.00386 3.57682 R39 1.80833 -0.00002 0.00001 -0.00005 -0.00004 1.80828 R40 1.81764 0.00005 0.00013 -0.00021 -0.00008 1.81756 R41 1.80727 0.00000 0.00000 0.00001 0.00001 1.80728 R42 1.82655 0.00004 0.00006 0.00030 0.00036 1.82691 R43 1.80891 -0.00002 -0.00007 0.00006 -0.00001 1.80890 R44 2.07627 0.00028 0.00053 -0.00030 0.00024 2.07651 R45 3.34608 0.00020 0.00130 -0.00393 -0.00263 3.34344 R46 3.34969 0.00002 0.00020 0.00013 0.00033 3.35002 R47 3.35155 -0.00002 -0.00064 0.00185 0.00121 3.35276 A1 2.10385 0.00000 0.00002 0.00003 0.00005 2.10390 A2 2.08743 0.00000 0.00017 -0.00048 -0.00030 2.08712 A3 2.09175 -0.00001 -0.00020 0.00048 0.00028 2.09202 A4 1.84685 -0.00001 -0.00037 0.00020 -0.00016 1.84669 A5 1.88576 -0.00002 0.00008 -0.00040 -0.00031 1.88545 A6 1.97877 -0.00018 -0.00050 -0.00022 -0.00072 1.97805 A7 1.86772 -0.00001 -0.00006 -0.00015 -0.00021 1.86750 A8 1.96106 0.00014 0.00038 0.00077 0.00115 1.96221 A9 1.91831 0.00009 0.00045 -0.00023 0.00022 1.91853 A10 1.92783 -0.00008 -0.00029 0.00022 -0.00006 1.92776 A11 1.93280 0.00002 -0.00007 -0.00046 -0.00053 1.93227 A12 1.88959 0.00008 0.00054 -0.00081 -0.00027 1.88932 A13 1.94815 -0.00001 -0.00011 -0.00029 -0.00040 1.94775 A14 1.86397 0.00002 -0.00005 0.00076 0.00071 1.86468 A15 1.89907 -0.00003 -0.00000 0.00061 0.00060 1.89967 A16 1.86981 -0.00000 -0.00003 0.00047 0.00044 1.87025 A17 1.86827 0.00001 -0.00035 0.00022 -0.00013 1.86814 A18 1.91863 0.00000 0.00002 -0.00033 -0.00031 1.91832 A19 1.96461 0.00001 0.00047 -0.00061 -0.00014 1.96447 A20 1.89772 0.00001 -0.00005 -0.00006 -0.00011 1.89761 A21 1.94308 -0.00003 -0.00007 0.00031 0.00024 1.94333 A22 1.88049 0.00002 -0.00006 0.00005 -0.00001 1.88048 A23 1.88145 -0.00002 -0.00004 -0.00022 -0.00026 1.88119 A24 1.90065 -0.00001 0.00005 -0.00022 -0.00017 1.90048 A25 1.98090 0.00001 0.00004 0.00007 0.00011 1.98101 A26 1.89695 -0.00002 -0.00008 0.00023 0.00015 1.89710 A27 1.92162 0.00002 0.00009 0.00007 0.00016 1.92178 A28 1.91179 -0.00002 0.00017 -0.00036 -0.00019 1.91160 A29 1.96123 -0.00002 0.00024 -0.00023 0.00001 1.96124 A30 1.89211 -0.00001 -0.00016 0.00025 0.00009 1.89219 A31 1.90232 0.00005 -0.00033 0.00083 0.00049 1.90282 A32 1.92571 0.00001 0.00016 -0.00038 -0.00022 1.92549 A33 1.87040 -0.00001 -0.00007 -0.00011 -0.00019 1.87021 A34 1.95196 -0.00000 -0.00068 0.00081 0.00014 1.95210 A35 1.92820 0.00003 0.00024 -0.00014 0.00010 1.92830 A36 1.89908 -0.00005 -0.00017 -0.00019 -0.00036 1.89871 A37 1.83785 -0.00001 0.00006 0.00008 0.00014 1.83799 A38 1.93850 0.00006 0.00052 -0.00009 0.00043 1.93893 A39 1.90756 -0.00003 0.00005 -0.00048 -0.00044 1.90713 A40 1.91664 -0.00002 -0.00009 0.00023 0.00014 1.91678 A41 1.89934 0.00006 0.00016 -0.00014 0.00002 1.89936 A42 1.91794 -0.00001 -0.00014 0.00012 -0.00001 1.91793 A43 1.94108 -0.00004 -0.00001 -0.00022 -0.00023 1.94085 A44 1.91053 0.00001 -0.00004 0.00004 0.00001 1.91054 A45 1.87790 0.00000 0.00012 -0.00004 0.00007 1.87798 A46 1.88704 0.00002 -0.00008 0.00010 0.00003 1.88706 A47 1.95886 -0.00003 0.00003 -0.00071 -0.00068 1.95818 A48 1.89534 -0.00000 -0.00005 0.00008 0.00003 1.89537 A49 1.96683 -0.00000 -0.00006 0.00003 -0.00003 1.96681 A50 1.89680 -0.00001 0.00009 0.00045 0.00054 1.89733 A51 1.85698 0.00002 0.00008 0.00008 0.00016 1.85713 A52 1.89783 0.00002 0.00011 -0.00049 -0.00037 1.89746 A53 1.91017 0.00001 0.00013 0.00009 0.00022 1.91039 A54 1.93493 -0.00003 -0.00022 -0.00002 -0.00024 1.93468 A55 1.88573 -0.00003 -0.00000 -0.00006 -0.00006 1.88566 A56 1.89564 -0.00000 -0.00017 -0.00003 -0.00020 1.89544 A57 1.93839 0.00003 0.00015 0.00049 0.00064 1.93903 A58 1.92340 0.00002 0.00012 0.00001 0.00014 1.92354 A59 1.91386 0.00002 -0.00008 -0.00030 -0.00038 1.91348 A60 1.85930 0.00000 0.00005 0.00024 0.00029 1.85959 A61 1.95126 -0.00002 0.00052 -0.00011 0.00041 1.95167 A62 1.89271 -0.00000 -0.00024 -0.00016 -0.00041 1.89230 A63 1.92098 -0.00001 -0.00040 0.00034 -0.00006 1.92092 A64 2.19025 -0.00001 -0.00017 0.00013 -0.00003 2.19022 A65 2.06131 0.00001 0.00002 0.00014 0.00015 2.06146 A66 2.02734 0.00001 -0.00004 0.00047 0.00043 2.02777 A67 2.13051 0.00000 -0.00000 0.00017 0.00017 2.13069 A68 2.08588 -0.00000 -0.00023 0.00060 0.00037 2.08625 A69 2.04084 0.00000 0.00015 -0.00029 -0.00014 2.04069 A70 2.10956 0.00002 -0.00012 0.00038 0.00025 2.10980 A71 2.11575 -0.00003 0.00010 -0.00063 -0.00054 2.11522 A72 2.05758 0.00001 0.00005 -0.00004 0.00000 2.05758 A73 1.99543 -0.00004 -0.00003 -0.00027 -0.00030 1.99513 A74 2.01624 0.00000 -0.00004 0.00032 0.00028 2.01652 A75 1.84047 0.00043 -0.00118 0.00367 0.00249 1.84296 A76 1.90258 0.00001 -0.00002 0.00012 0.00010 1.90268 A77 1.85393 0.00001 -0.00036 0.00055 0.00019 1.85412 A78 1.91055 -0.00002 -0.00005 -0.00026 -0.00030 1.91024 A79 1.80416 0.00005 0.00030 -0.00086 -0.00056 1.80360 A80 1.89712 0.00002 0.00049 -0.00058 -0.00009 1.89703 A81 1.88475 0.00004 -0.00005 0.00020 0.00011 1.88487 A82 1.88419 0.00028 0.00089 0.00076 0.00169 1.88589 A83 1.91564 -0.00000 -0.00094 0.00067 -0.00027 1.91537 A84 1.92909 -0.00019 -0.00013 -0.00042 -0.00055 1.92854 A85 1.92355 0.00013 0.00133 -0.00145 -0.00019 1.92337 A86 1.92572 -0.00025 -0.00112 0.00030 -0.00075 1.92498 A87 3.25049 0.00033 -0.00009 0.00675 0.00670 3.25719 A88 2.99778 -0.00012 -0.00301 0.01654 0.01356 3.01134 D1 -0.03512 0.00001 -0.00203 0.00676 0.00473 -0.03039 D2 -3.07330 -0.00000 0.00017 -0.00222 -0.00206 -3.07535 D3 3.12604 0.00001 -0.00157 0.00482 0.00324 3.12928 D4 0.08787 -0.00001 0.00062 -0.00417 -0.00355 0.08432 D5 0.18255 -0.00001 0.00181 -0.00756 -0.00574 0.17681 D6 3.07382 -0.00001 0.00143 -0.00530 -0.00387 3.06995 D7 -2.97866 -0.00000 0.00136 -0.00561 -0.00425 -2.98292 D8 -0.08739 -0.00000 0.00097 -0.00336 -0.00238 -0.08977 D9 -3.11050 -0.00004 0.00163 -0.00883 -0.00720 -3.11770 D10 0.05759 0.00003 -0.00063 0.00438 0.00376 0.06134 D11 0.05053 -0.00004 0.00208 -0.01076 -0.00868 0.04185 D12 -3.06458 0.00002 -0.00018 0.00246 0.00228 -3.06229 D13 -1.07083 0.00001 -0.00044 0.00050 0.00006 -1.07077 D14 3.05725 0.00001 -0.00113 0.00083 -0.00030 3.05696 D15 0.97894 0.00002 -0.00063 0.00045 -0.00019 0.97875 D16 0.92475 -0.00002 -0.00065 0.00024 -0.00041 0.92434 D17 -1.23035 -0.00002 -0.00134 0.00058 -0.00076 -1.23112 D18 2.97452 -0.00001 -0.00085 0.00019 -0.00066 2.97386 D19 3.05536 -0.00004 -0.00035 -0.00048 -0.00082 3.05453 D20 0.90026 -0.00004 -0.00104 -0.00014 -0.00118 0.89908 D21 -1.17806 -0.00004 -0.00054 -0.00053 -0.00107 -1.17913 D22 1.04225 -0.00001 -0.00028 0.00016 -0.00011 1.04213 D23 -0.96573 0.00002 -0.00017 0.00059 0.00042 -0.96531 D24 -3.07283 -0.00016 -0.00092 0.00051 -0.00041 -3.07324 D25 -1.02715 0.00001 -0.00002 0.00045 0.00043 -1.02673 D26 0.95458 -0.00002 -0.00044 0.00042 -0.00001 0.95457 D27 3.08865 0.00019 0.00026 0.00113 0.00139 3.09004 D28 2.76168 0.00014 -0.00866 0.03594 0.02729 2.78896 D29 0.66858 0.00018 -0.00809 0.03527 0.02717 0.69575 D30 -1.40913 0.00005 -0.00857 0.03512 0.02655 -1.38258 D31 1.22499 -0.00003 0.00303 -0.00982 -0.00679 1.21820 D32 -3.01712 -0.00003 0.00284 -0.00931 -0.00647 -3.02359 D33 -0.92293 -0.00007 0.00294 -0.01011 -0.00717 -0.93010 D34 -0.94233 0.00002 0.00342 -0.00929 -0.00587 -0.94820 D35 1.09874 0.00002 0.00323 -0.00878 -0.00554 1.09320 D36 -3.09025 -0.00002 0.00333 -0.00958 -0.00624 -3.09649 D37 -3.02296 -0.00000 0.00313 -0.00926 -0.00613 -3.02909 D38 -0.98189 -0.00000 0.00294 -0.00874 -0.00580 -0.98769 D39 1.11231 -0.00005 0.00304 -0.00954 -0.00651 1.10580 D40 -1.58770 0.00002 0.00179 -0.00452 -0.00272 -1.59042 D41 0.57078 -0.00002 0.00142 -0.00515 -0.00373 0.56705 D42 2.64441 -0.00004 0.00132 -0.00411 -0.00278 2.64162 D43 1.10532 -0.00001 0.00011 -0.00040 -0.00030 1.10502 D44 -3.03378 0.00001 0.00010 -0.00042 -0.00033 -3.03411 D45 -0.94925 0.00001 0.00021 -0.00059 -0.00038 -0.94963 D46 -1.00587 -0.00003 -0.00024 -0.00006 -0.00031 -1.00618 D47 1.13821 -0.00002 -0.00025 -0.00008 -0.00033 1.13788 D48 -3.06045 -0.00001 -0.00014 -0.00024 -0.00038 -3.06083 D49 -3.11867 -0.00000 0.00003 -0.00038 -0.00035 -3.11901 D50 -0.97458 0.00001 0.00003 -0.00040 -0.00037 -0.97495 D51 1.10995 0.00002 0.00014 -0.00056 -0.00043 1.10952 D52 -1.10719 -0.00000 -0.00036 0.00098 0.00062 -1.10657 D53 2.99594 0.00001 -0.00024 0.00135 0.00110 2.99704 D54 0.94794 -0.00000 -0.00032 0.00161 0.00129 0.94923 D55 0.94185 0.00002 -0.00054 0.00120 0.00067 0.94252 D56 -1.23821 0.00003 -0.00042 0.00157 0.00115 -1.23706 D57 2.99698 0.00002 -0.00050 0.00183 0.00134 2.99831 D58 3.10321 -0.00000 -0.00033 0.00114 0.00080 3.10401 D59 0.92315 0.00000 -0.00022 0.00150 0.00128 0.92444 D60 -1.12485 -0.00001 -0.00030 0.00177 0.00147 -1.12337 D61 1.09912 0.00001 0.00078 -0.00069 0.00010 1.09922 D62 -3.05088 0.00003 0.00113 -0.00114 -0.00001 -3.05089 D63 -0.92986 -0.00001 0.00080 -0.00089 -0.00009 -0.92995 D64 -0.95083 -0.00001 0.00078 -0.00106 -0.00028 -0.95111 D65 1.18235 0.00002 0.00113 -0.00151 -0.00038 1.18196 D66 -2.97981 -0.00002 0.00080 -0.00126 -0.00047 -2.98028 D67 -3.08683 -0.00000 0.00055 -0.00077 -0.00022 -3.08705 D68 -0.95365 0.00002 0.00090 -0.00122 -0.00032 -0.95397 D69 1.16738 -0.00001 0.00057 -0.00097 -0.00041 1.16697 D70 -2.66429 -0.00001 -0.00067 0.00302 0.00236 -2.66194 D71 0.72152 -0.00001 -0.00024 0.00070 0.00046 0.72198 D72 -0.62246 -0.00001 -0.00072 0.00337 0.00265 -0.61981 D73 2.76335 -0.00001 -0.00029 0.00105 0.00075 2.76411 D74 1.55167 -0.00001 -0.00021 0.00277 0.00256 1.55423 D75 -1.34571 -0.00000 0.00022 0.00045 0.00067 -1.34504 D76 -1.12725 0.00001 0.00018 -0.00006 0.00012 -1.12713 D77 0.98984 0.00004 0.00003 0.00059 0.00062 0.99045 D78 3.05373 0.00001 -0.00001 0.00047 0.00045 3.05418 D79 3.07409 0.00002 0.00025 0.00014 0.00038 3.07447 D80 -1.09201 0.00005 0.00010 0.00078 0.00088 -1.09112 D81 0.97189 0.00002 0.00005 0.00066 0.00072 0.97261 D82 0.92971 -0.00001 0.00016 -0.00017 -0.00001 0.92970 D83 3.04680 0.00003 0.00001 0.00048 0.00049 3.04729 D84 -1.17249 -0.00000 -0.00003 0.00036 0.00032 -1.17217 D85 2.97852 -0.00001 0.00035 -0.00143 -0.00107 2.97745 D86 -1.22337 0.00001 0.00028 -0.00147 -0.00119 -1.22457 D87 0.90737 0.00001 0.00027 -0.00108 -0.00080 0.90656 D88 -3.09486 0.00003 -0.00029 0.00082 0.00053 -3.09433 D89 1.09348 0.00001 -0.00024 0.00049 0.00025 1.09373 D90 -0.96946 0.00002 -0.00061 0.00107 0.00047 -0.96900 D91 1.03606 0.00004 -0.00048 0.00080 0.00032 1.03638 D92 -1.05878 0.00002 -0.00044 0.00047 0.00004 -1.05875 D93 -3.12172 0.00003 -0.00080 0.00105 0.00025 -3.12147 D94 -1.01325 0.00002 -0.00028 0.00066 0.00038 -1.01287 D95 -3.10809 -0.00001 -0.00024 0.00034 0.00010 -3.10799 D96 1.11215 -0.00000 -0.00060 0.00092 0.00032 1.11247 D97 -1.04150 -0.00000 0.00032 -0.00064 -0.00033 -1.04183 D98 1.08100 -0.00001 0.00045 -0.00068 -0.00022 1.08077 D99 -3.11816 0.00002 0.00042 -0.00074 -0.00032 -3.11849 D100 3.07840 -0.00002 0.00080 -0.00122 -0.00043 3.07798 D101 -1.07630 -0.00004 0.00083 -0.00144 -0.00061 -1.07691 D102 0.97585 -0.00002 0.00099 -0.00150 -0.00052 0.97534 D103 -1.09431 -0.00002 0.00015 -0.00028 -0.00012 -1.09444 D104 1.03417 -0.00004 0.00019 -0.00050 -0.00031 1.03387 D105 3.08632 -0.00001 0.00034 -0.00056 -0.00021 3.08611 D106 0.98932 0.00003 0.00083 -0.00059 0.00023 0.98955 D107 3.11781 0.00001 0.00086 -0.00081 0.00005 3.11786 D108 -1.11323 0.00004 0.00102 -0.00087 0.00014 -1.11309 D109 0.68971 0.00002 -0.00299 0.01363 0.01063 0.70035 D110 -1.46626 0.00002 -0.00237 0.01280 0.01043 -1.45583 D111 2.79665 0.00002 -0.00278 0.01305 0.01027 2.80692 D112 1.13071 0.00003 0.00016 -0.00070 -0.00054 1.13017 D113 -2.97717 0.00001 0.00010 -0.00151 -0.00141 -2.97858 D114 -0.92349 0.00003 0.00021 -0.00110 -0.00089 -0.92437 D115 -0.97269 -0.00001 0.00003 -0.00054 -0.00051 -0.97321 D116 1.20262 -0.00003 -0.00004 -0.00135 -0.00139 1.20123 D117 -3.02688 -0.00001 0.00008 -0.00094 -0.00086 -3.02775 D118 -3.04545 0.00001 -0.00009 -0.00038 -0.00046 -3.04591 D119 -0.87014 -0.00001 -0.00015 -0.00119 -0.00134 -0.87148 D120 1.18355 0.00000 -0.00003 -0.00078 -0.00081 1.18273 D121 -1.04374 0.00001 0.00035 -0.00032 0.00003 -1.04371 D122 1.06983 -0.00000 0.00034 -0.00026 0.00008 1.06991 D123 -3.12112 -0.00001 0.00036 -0.00037 -0.00001 -3.12113 D124 -0.78962 -0.00000 -0.00000 -0.00213 -0.00214 -0.79175 D125 -2.84588 0.00001 -0.00014 -0.00183 -0.00197 -2.84785 D126 1.29322 -0.00001 -0.00028 -0.00248 -0.00276 1.29046 D127 -2.92503 -0.00001 0.00012 -0.00176 -0.00164 -2.92667 D128 1.30189 0.00001 -0.00002 -0.00145 -0.00147 1.30042 D129 -0.84219 -0.00002 -0.00015 -0.00211 -0.00226 -0.84446 D130 1.28113 -0.00001 -0.00000 -0.00237 -0.00238 1.27875 D131 -0.77513 0.00001 -0.00014 -0.00207 -0.00221 -0.77734 D132 -2.91921 -0.00002 -0.00028 -0.00273 -0.00301 -2.92222 D133 0.35585 -0.00000 0.00108 -0.00176 -0.00068 0.35517 D134 -2.88738 0.00002 -0.00108 0.00705 0.00598 -2.88140 D135 2.42754 0.00001 0.00130 -0.00196 -0.00066 2.42688 D136 -0.81568 0.00002 -0.00086 0.00685 0.00600 -0.80968 D137 -1.75137 0.00002 0.00138 -0.00143 -0.00005 -1.75142 D138 1.28859 0.00004 -0.00077 0.00738 0.00661 1.29520 D139 -2.36154 0.00001 0.00011 0.00094 0.00105 -2.36049 D140 1.85782 -0.00000 -0.00009 0.00151 0.00141 1.85923 D141 -0.21952 0.00000 0.00003 0.00129 0.00132 -0.21819 D142 -0.53396 0.00004 0.00217 0.00154 0.00371 -0.53025 D143 -2.67260 0.00002 0.00170 0.00182 0.00352 -2.66908 D144 1.50596 0.00005 0.00194 0.00186 0.00380 1.50976 D145 -2.81832 -0.00011 -0.00771 -0.00577 -0.01353 -2.83185 D146 1.43585 0.00004 -0.00723 -0.00842 -0.01571 1.42014 D147 -0.69659 0.00004 -0.00679 -0.01314 -0.01982 -0.71641 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.063512 0.001800 NO RMS Displacement 0.013238 0.001200 NO Predicted change in Energy=-8.105931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092765 -0.144925 0.672990 2 6 0 0.735764 1.287519 -1.426269 3 6 0 3.341661 -0.786396 -0.300263 4 6 0 -0.759612 0.512240 0.449052 5 6 0 0.321233 0.914920 1.456680 6 6 0 1.682593 0.831383 0.742869 7 6 0 1.971491 -0.632492 0.353606 8 6 0 0.860812 -1.016231 -0.631305 9 6 0 -0.498875 -0.943810 0.066140 10 6 0 -1.619601 -1.524613 -0.774993 11 6 0 -0.637882 1.462640 -0.742105 12 7 0 -2.901727 -1.151896 -0.171870 13 7 0 -2.074371 0.604504 1.068581 14 7 0 -4.318315 0.098533 1.141424 15 8 0 1.730970 1.632235 -0.414503 16 8 0 0.913058 -0.146534 -1.735719 17 8 0 0.862627 1.980665 -2.489748 18 8 0 0.010596 2.210648 1.928266 19 8 0 1.907711 -1.481969 1.483514 20 8 0 -1.528993 -2.920746 -0.772109 21 8 0 -1.664489 1.256729 -1.682829 22 8 0 4.372166 -0.582142 0.653785 23 1 0 3.441272 -0.112497 -1.147255 24 1 0 3.437851 -1.814029 -0.654309 25 1 0 0.315769 0.202958 2.284262 26 1 0 2.453004 1.202234 1.424033 27 1 0 1.026361 -2.029731 -1.001196 28 1 0 -0.456644 -1.541529 0.978609 29 1 0 -1.585982 -1.131977 -1.789364 30 1 0 -0.671327 2.489111 -0.369571 31 1 0 -3.707412 -1.660068 -0.493091 32 1 0 -2.244874 1.401603 1.659895 33 1 0 -4.488243 0.865713 1.763883 34 1 0 -5.090781 -0.496508 0.908725 35 1 0 0.586454 2.421458 2.662847 36 1 0 2.766791 -1.424225 1.912149 37 1 0 -1.651685 -3.249657 -1.661724 38 1 0 -1.266502 1.547478 -2.514512 39 1 0 4.613100 0.344269 0.651520 40 1 0 2.726810 2.123034 -2.784950 41 6 0 3.762826 2.206555 -3.141528 42 17 0 3.845800 3.570561 -4.265331 43 17 0 4.183081 0.695313 -3.967471 44 17 0 4.849931 2.478957 -1.766099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.595261 0.000000 3 C 6.539154 3.515638 0.000000 4 C 2.434259 2.520722 4.366734 0.000000 5 C 3.659621 2.936335 3.886426 1.531564 0.000000 6 C 4.874639 2.410334 2.541228 2.480432 1.539417 7 C 5.097687 2.895068 1.525974 2.962844 2.516864 8 C 4.253366 2.440260 2.513369 2.475716 2.894852 9 C 2.781141 2.954733 3.861185 1.527968 2.461921 10 C 2.484030 3.725587 5.038299 2.527180 3.833865 11 C 3.257792 1.544555 4.592401 1.528704 2.460600 12 N 1.328260 4.555832 6.255395 2.782724 4.160694 13 N 1.324863 3.819378 5.756886 1.456338 2.446609 14 N 1.334420 5.792276 7.844539 3.648959 4.721365 15 O 5.254460 1.460457 2.908118 2.864108 2.450148 16 O 4.674237 1.477735 2.892762 2.829317 3.415897 17 O 5.492373 1.275747 4.312317 3.663942 4.123495 18 O 4.093324 3.554004 5.004459 2.380312 1.413436 19 O 5.239217 4.184539 2.392048 3.487347 2.874493 20 O 3.498409 4.823541 5.338666 3.724053 4.806575 21 O 3.091033 2.414123 5.580984 2.432691 3.730474 22 O 7.477748 4.587557 1.419109 5.251165 4.392709 23 H 6.782918 3.059030 1.086949 4.537170 4.191742 24 H 6.869976 4.185307 1.091160 4.924188 4.649381 25 H 3.786202 3.888537 4.100563 2.149440 1.091702 26 H 5.756254 3.328725 2.778050 3.427474 2.151293 27 H 4.829346 3.356976 2.719891 3.428489 3.899914 28 H 2.998840 3.899845 4.078340 2.142472 2.620646 29 H 3.050877 3.372878 5.159313 2.897731 4.285330 30 H 3.726720 2.130807 5.180523 2.141485 2.607383 31 H 2.008281 5.413032 7.105626 3.781016 5.163541 32 H 2.021052 4.292042 6.311809 2.112607 2.619744 33 H 2.039313 6.135572 8.264234 3.969435 4.819528 34 H 2.042365 6.525610 8.523601 4.470783 5.619812 35 H 4.907393 4.246055 5.163479 3.218368 1.948035 36 H 6.124256 4.756434 2.373198 4.280895 3.414646 37 H 4.143302 5.132380 5.731905 4.404888 5.564220 38 H 4.044704 2.293670 5.620057 3.179838 4.323355 39 H 7.721406 4.498962 1.949577 5.379148 4.403867 40 H 7.139218 2.551149 3.875112 5.020813 5.023720 41 C 8.190184 3.598588 4.148243 6.017924 5.886968 42 Cl 9.291692 4.790081 5.912613 7.265574 7.226093 43 Cl 8.670514 4.323472 4.043744 6.630943 6.662095 44 Cl 8.713227 4.296671 3.884080 6.343646 5.774220 6 7 8 9 10 6 C 0.000000 7 C 1.542050 0.000000 8 C 2.444863 1.533268 0.000000 9 C 2.892763 2.506445 1.529844 0.000000 10 C 4.331179 3.868534 2.536050 1.516860 0.000000 11 C 2.826347 3.521220 2.898821 2.542358 3.144605 12 N 5.078005 4.928911 3.792913 2.423560 1.465101 13 N 3.777875 4.290728 3.759214 2.425767 2.852844 14 N 6.058615 6.380965 5.586468 4.102540 3.686504 15 O 1.408267 2.403504 2.796167 3.440818 4.617572 16 O 2.773429 2.392011 1.406710 2.424025 3.039154 17 O 3.527465 4.017814 3.526358 4.115677 4.624804 18 O 2.470448 3.795802 4.205594 3.698335 4.890536 19 O 2.439432 1.415052 2.405279 2.844332 4.188628 20 O 5.166034 4.330903 3.059112 2.381612 1.399073 21 O 4.155465 4.575650 3.556571 3.043011 2.926097 22 O 3.039702 2.419894 3.764239 4.919673 6.231448 23 H 2.748896 2.164078 2.782393 4.205730 5.267360 24 H 3.468608 2.135915 2.697803 4.095625 5.067164 25 H 2.153838 2.677093 3.206872 2.626555 4.011135 26 H 1.093182 2.178048 3.417759 3.893966 5.371921 27 H 3.414437 2.163570 1.091517 2.155174 2.703225 28 H 3.203532 2.666986 2.145565 1.091628 2.104252 29 H 4.577180 4.182991 2.709483 2.158727 1.088228 30 H 3.086507 4.153538 3.834498 3.464755 4.144101 31 H 6.065236 5.832902 4.615442 3.334738 2.111107 32 H 4.073215 4.860212 4.554207 3.330094 3.857770 33 H 6.254827 6.779503 6.155569 4.698059 4.515380 34 H 6.904304 7.085361 6.169544 4.689950 3.992618 35 H 2.723266 4.071552 4.769111 4.387010 5.679516 36 H 2.762330 1.920521 3.204430 3.781947 5.145021 37 H 5.792613 4.902908 3.516048 3.103452 1.939870 38 H 4.452021 4.843859 3.826819 3.668178 3.548007 39 H 2.972119 2.832121 4.192405 5.304159 6.661398 40 H 3.899265 4.244286 4.239708 5.285763 6.019680 41 C 4.615951 4.846135 5.010913 6.194838 6.963664 42 Cl 6.104477 6.520220 6.569244 7.616915 8.247052 43 Cl 5.334629 5.032485 5.009677 6.393548 6.985064 44 Cl 4.363651 4.739165 5.423759 6.609248 7.672400 11 12 13 14 15 11 C 0.000000 12 N 3.505134 0.000000 13 N 2.465458 2.303949 0.000000 14 N 4.353626 2.301094 2.301434 0.000000 15 O 2.397403 5.410373 4.211459 6.431718 0.000000 16 O 2.445838 4.243696 4.165679 5.975389 2.361909 17 O 2.360959 5.418104 4.814714 6.600756 2.276414 18 O 2.847968 4.919239 2.768727 4.880536 2.963582 19 O 4.483765 5.097052 4.514700 6.432606 3.651297 20 O 4.473148 2.318084 4.014095 4.534089 5.611138 21 O 1.407581 3.100843 2.857211 4.044825 3.644008 22 O 5.588401 7.342742 6.567954 8.730726 3.608410 23 H 4.391434 6.501181 5.987180 8.092822 2.550715 24 H 5.230284 6.392294 6.261169 8.187837 3.853269 25 H 3.413964 4.268547 2.711436 4.774067 3.365852 26 H 3.783324 6.063166 4.580475 6.866498 2.021497 27 H 3.877304 4.109532 4.564833 6.138883 3.775007 28 H 3.466805 2.730174 2.688976 4.198669 4.098682 29 H 2.954266 2.085154 3.379606 4.191577 4.531366 30 H 1.092493 4.274425 2.754734 4.615029 2.550938 31 H 4.385811 1.005261 3.199051 2.477401 6.357785 32 H 2.890631 3.210480 1.007021 2.503191 4.490395 33 H 4.632665 3.214797 2.525560 1.002445 6.634119 34 H 5.137297 2.527683 3.215045 1.002460 7.267652 35 H 3.743264 5.742116 3.594857 5.636264 3.376814 36 H 5.193347 6.045609 5.316408 7.287766 3.978465 37 H 4.907060 2.860571 4.742128 5.116535 6.068837 38 H 1.882495 3.930465 3.792151 4.977839 3.660882 39 H 5.546688 7.706433 6.705514 8.948216 3.331957 40 H 3.991302 7.016679 6.340897 8.315576 2.617556 41 C 5.067234 8.032081 7.373225 9.385748 3.448905 42 Cl 6.079462 9.197128 8.502737 10.389455 4.801926 43 Cl 5.850937 8.247016 8.032793 9.936332 4.417494 44 Cl 5.674289 8.707059 7.713296 9.908423 3.503094 16 17 18 19 20 16 O 0.000000 17 O 2.257450 0.000000 18 O 4.449218 4.505296 0.000000 19 O 3.624387 5.372973 4.175198 0.000000 20 O 3.819477 5.717862 5.999464 4.355324 0.000000 21 O 2.935250 2.749821 4.093395 5.503345 4.277740 22 O 4.226691 5.363455 5.333599 2.751668 6.505837 23 H 2.596019 3.582321 5.159978 3.338893 5.721060 24 H 3.213187 4.939667 5.883349 2.649883 5.090014 25 H 4.079112 5.123521 2.061719 2.452440 4.743635 26 H 3.764924 4.295688 2.690075 2.739677 6.138265 27 H 2.024548 4.280873 5.253032 2.692694 2.715919 28 H 3.345096 5.116231 3.898590 2.418398 2.473293 29 H 2.686852 4.021786 5.248141 4.800012 2.058579 30 H 3.365005 2.665835 2.413010 5.084765 5.492192 31 H 5.018332 6.174693 5.888039 5.955527 2.532325 32 H 4.888707 5.216455 2.411166 5.058662 5.010971 33 H 6.515053 6.925915 4.698450 6.818977 5.433754 34 H 6.569753 7.288969 5.864488 7.090868 4.624767 35 H 5.103787 5.178784 0.956902 4.286408 6.694265 36 H 4.286696 5.881820 4.561707 0.961811 5.281909 37 H 4.026506 5.862052 6.742859 5.068189 0.956374 38 H 2.868219 2.172891 4.670017 5.936109 4.803113 39 H 4.430588 5.158624 5.128010 3.368454 7.100164 40 H 3.088936 1.892774 5.440579 5.646836 6.899500 41 C 3.954049 2.981107 6.307302 6.199812 7.739942 42 Cl 5.368120 3.818350 7.410722 7.895155 9.122942 43 Cl 4.047528 3.855025 7.380081 6.295324 7.477567 44 Cl 4.732135 4.082960 6.094217 5.908094 8.416381 21 22 23 24 25 21 O 0.000000 22 O 6.729221 0.000000 23 H 5.313230 2.081076 0.000000 24 H 6.043284 2.025241 1.771502 0.000000 25 H 4.557375 4.441757 4.652268 4.738232 0.000000 26 H 5.158421 2.731385 3.052330 3.793056 2.511239 27 H 4.301873 4.003610 3.086894 2.445842 4.035354 28 H 4.046281 4.933897 4.664244 4.231757 2.311837 29 H 2.392369 6.463036 5.169615 5.195425 4.689685 30 H 2.056644 5.993052 4.928146 5.956797 3.639187 31 H 3.754559 8.231455 7.343473 7.148740 5.231686 32 H 3.395826 6.980883 6.519573 6.927423 2.895423 33 H 4.472840 9.046295 8.503459 8.709285 4.877352 34 H 4.639986 9.466769 8.784671 8.770206 5.622467 35 H 5.030729 5.233504 5.393310 6.088788 2.266791 36 H 6.304571 2.206766 3.396397 2.681226 2.965418 37 H 4.506453 6.983123 6.003720 5.383242 5.600199 38 H 0.966761 6.809403 5.175717 6.073798 5.228724 39 H 6.759430 0.957231 2.194860 2.782921 4.599225 40 H 4.609628 4.674407 2.861835 4.532734 5.932683 41 C 5.699625 4.748950 3.075471 4.738877 6.733187 42 Cl 6.510486 6.459080 4.842619 6.496130 8.166949 43 Cl 6.303083 4.798297 3.025964 4.222464 7.367679 44 Cl 6.628609 3.931211 3.013789 4.654006 6.491859 26 27 28 29 30 26 H 0.000000 27 H 4.285166 0.000000 28 H 4.024014 2.521362 0.000000 29 H 5.664616 2.872543 3.017418 0.000000 30 H 3.825508 4.868370 4.255554 3.995583 0.000000 31 H 7.058248 4.775294 3.570357 2.541589 5.142836 32 H 4.708018 5.436583 3.510548 4.330191 2.788809 33 H 6.957705 6.814698 4.760805 5.003944 4.664322 34 H 7.749837 6.589234 4.751020 4.468459 5.484482 35 H 2.550525 5.782025 4.430574 6.096603 3.283618 36 H 2.689797 3.447217 3.357944 5.721296 5.686923 37 H 6.796301 3.016031 3.364101 2.122540 5.963574 38 H 5.428265 4.510407 4.732836 2.794171 2.416957 39 H 2.449264 4.607824 5.418996 6.823916 5.793802 40 H 4.317219 4.828951 6.142294 5.494221 4.185141 41 C 4.854754 5.478630 6.987674 6.448557 5.236916 42 Cl 6.318047 7.068741 8.493727 7.599246 6.062254 43 Cl 5.684932 5.117572 7.141024 6.431581 6.303005 44 Cl 4.189537 5.960959 7.201213 7.379727 5.695146 31 32 33 34 35 31 H 0.000000 32 H 4.018482 0.000000 33 H 3.476089 2.308830 0.000000 34 H 2.287503 3.502324 1.717555 0.000000 35 H 6.712383 3.172134 5.383403 6.619855 0.000000 36 H 6.910579 5.758969 7.609291 7.975522 4.484049 37 H 2.849300 5.746238 6.059465 5.100433 7.474806 38 H 4.509162 4.290007 5.398989 5.524631 5.567974 39 H 8.634722 7.011888 9.183882 9.743632 4.957220 40 H 7.807926 6.707812 8.621469 9.034378 5.860774 41 C 8.818699 7.732662 9.692319 10.104329 6.620142 42 Cl 9.931782 8.769777 10.635972 11.098397 7.742314 43 Cl 8.937507 8.572322 10.395640 10.545248 7.737986 44 Cl 9.590631 7.952005 10.112607 10.715682 6.147854 36 37 38 39 40 36 H 0.000000 37 H 5.968893 0.000000 38 H 6.685342 4.887548 0.000000 39 H 2.850546 7.583860 6.785366 0.000000 40 H 5.886203 7.021301 4.043630 4.304814 0.000000 41 C 6.301928 7.827962 5.110936 4.310254 1.098841 42 Cl 8.017070 9.138736 5.770084 5.930695 2.353508 43 Cl 6.408452 7.411057 5.703967 4.652228 2.357428 44 Cl 5.753591 8.665964 6.232057 3.233862 2.381677 41 42 43 44 41 C 0.000000 42 Cl 1.769274 0.000000 43 Cl 1.772752 2.910246 0.000000 44 Cl 1.774206 2.906208 2.910690 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.408199 -0.932494 0.240525 2 6 0 -0.186401 -0.898275 0.170540 3 6 0 -1.159625 2.374402 -0.667393 4 6 0 2.156084 -0.123620 0.686979 5 6 0 1.583105 0.908075 1.663191 6 6 0 0.158352 1.255935 1.195349 7 6 0 0.222280 1.946014 -0.182193 8 6 0 0.824075 0.902123 -1.130374 9 6 0 2.243682 0.550655 -0.681365 10 6 0 2.983385 -0.302441 -1.694247 11 6 0 1.205134 -1.320538 0.691092 12 7 0 4.197616 -0.830327 -1.066949 13 7 0 3.496688 -0.510294 1.104331 14 7 0 5.556944 -1.446138 0.684633 15 8 0 -0.667473 0.119098 1.101375 16 8 0 -0.003570 -0.235325 -1.137425 17 8 0 -0.999595 -1.874244 0.053356 18 8 0 1.629524 0.347701 2.959967 19 8 0 1.064396 3.082561 -0.143812 20 8 0 3.366930 0.491341 -2.780621 21 8 0 1.698903 -2.383799 -0.087979 22 8 0 -1.650060 3.449219 0.118808 23 1 0 -1.846020 1.531599 -0.665547 24 1 0 -1.062829 2.747847 -1.688079 25 1 0 2.195092 1.811193 1.622430 26 1 0 -0.294279 1.923148 1.933589 27 1 0 0.851537 1.296620 -2.147736 28 1 0 2.817054 1.473861 -0.578470 29 1 0 2.368204 -1.139471 -2.018552 30 1 0 1.065026 -1.646588 1.724341 31 1 0 4.887251 -1.214605 -1.689271 32 1 0 3.644352 -0.651345 2.090430 33 1 0 5.728015 -1.551105 1.666780 34 1 0 6.287507 -1.709279 0.050629 35 1 0 1.414878 1.025525 3.600391 36 1 0 0.526606 3.804349 0.195130 37 1 0 3.174229 0.029954 -3.595875 38 1 0 0.897430 -2.847012 -0.366729 39 1 0 -2.154475 3.090120 0.848811 40 1 0 -2.726221 -1.098913 0.038547 41 6 0 -3.774280 -0.793207 -0.086226 42 17 0 -4.798132 -2.188401 0.281865 43 17 0 -4.001254 -0.283381 -1.768846 44 17 0 -4.143466 0.545855 1.017596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3032777 0.1074420 0.1006888 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3397.2357462125 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3397.1899243314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68989 LenP2D= 141654. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 0.008333 -0.001081 0.000075 Ang= 0.96 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2330 221. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2919 2585. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94073086 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68989 LenP2D= 141654. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021083 -0.000025604 -0.000063213 2 6 -0.000040909 -0.000015680 0.000133083 3 6 -0.000145796 -0.000015133 -0.000052969 4 6 -0.000009235 -0.000051957 0.000023640 5 6 -0.000076472 0.000009899 0.000014923 6 6 0.000008635 0.000045585 0.000029599 7 6 -0.000009422 -0.000048108 0.000100076 8 6 0.000042135 -0.000030504 0.000003987 9 6 -0.000053316 -0.000008597 0.000056916 10 6 0.000051139 -0.000094234 -0.000111330 11 6 0.000004095 -0.000015648 -0.000005103 12 7 -0.000068679 -0.000013094 0.000103589 13 7 0.000059474 0.000023853 -0.000023875 14 7 -0.000006742 0.000125857 -0.000066564 15 8 0.000049671 0.000031268 -0.000164476 16 8 0.000037155 0.000036991 -0.000026110 17 8 0.000124297 0.000040031 0.000057857 18 8 -0.000000229 -0.000013849 0.000012910 19 8 -0.000073632 0.000047623 -0.000057181 20 8 -0.000055205 0.000104217 -0.000003811 21 8 0.000023201 0.000104270 -0.000076831 22 8 0.000061295 0.000050597 0.000081132 23 1 0.000035287 -0.000057859 -0.000031102 24 1 0.000071365 0.000053630 -0.000016975 25 1 0.000036144 -0.000003380 -0.000013697 26 1 -0.000018332 0.000005719 0.000017931 27 1 -0.000005663 0.000015710 -0.000005703 28 1 0.000037931 0.000009557 -0.000008869 29 1 0.000047477 -0.000006162 0.000030625 30 1 -0.000016164 -0.000020474 -0.000045368 31 1 -0.000025820 -0.000047468 0.000009620 32 1 -0.000015890 -0.000051597 0.000014260 33 1 0.000009910 -0.000010247 0.000023359 34 1 0.000037867 -0.000040062 -0.000004096 35 1 -0.000010782 -0.000001523 -0.000004114 36 1 0.000047323 -0.000038525 0.000031448 37 1 0.000017164 0.000006177 -0.000010262 38 1 -0.000093559 -0.000055408 0.000044361 39 1 0.000004957 -0.000047897 -0.000004789 40 1 -0.000216934 -0.000021456 0.000283115 41 6 0.000265921 -0.000289640 0.000202348 42 17 -0.000021507 0.000487733 -0.000490797 43 17 0.000068577 -0.000038857 0.000026919 44 17 -0.000155649 -0.000135755 -0.000014464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490797 RMS 0.000093943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687712 RMS 0.000060150 Search for a local minimum. Step number 31 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 DE= -9.13D-06 DEPred=-8.11D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 2.5532D-01 2.0190D-01 Trust test= 1.13D+00 RLast= 6.73D-02 DXMaxT set to 2.02D-01 ITU= 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00326 0.00766 0.00939 0.01080 Eigenvalues --- 0.01121 0.01258 0.01360 0.01455 0.01502 Eigenvalues --- 0.01518 0.01631 0.01683 0.01738 0.01821 Eigenvalues --- 0.01945 0.02075 0.02376 0.02557 0.02583 Eigenvalues --- 0.02665 0.02998 0.03201 0.03359 0.03590 Eigenvalues --- 0.03878 0.04282 0.04623 0.04813 0.04943 Eigenvalues --- 0.05088 0.05130 0.05355 0.05412 0.05577 Eigenvalues --- 0.05662 0.05690 0.05933 0.05953 0.06077 Eigenvalues --- 0.06298 0.06482 0.06634 0.06853 0.07158 Eigenvalues --- 0.07680 0.07777 0.08023 0.08688 0.09000 Eigenvalues --- 0.09974 0.10445 0.11082 0.11526 0.11829 Eigenvalues --- 0.12287 0.12773 0.13556 0.13867 0.14370 Eigenvalues --- 0.14474 0.15037 0.15536 0.15952 0.15991 Eigenvalues --- 0.16000 0.16007 0.16010 0.16076 0.16146 Eigenvalues --- 0.16292 0.17097 0.18066 0.19393 0.20631 Eigenvalues --- 0.22208 0.22291 0.22691 0.23341 0.24889 Eigenvalues --- 0.25121 0.25897 0.26540 0.26635 0.27310 Eigenvalues --- 0.28241 0.28744 0.29364 0.29671 0.29861 Eigenvalues --- 0.30341 0.31286 0.31713 0.32375 0.34065 Eigenvalues --- 0.34379 0.34551 0.34571 0.34616 0.34666 Eigenvalues --- 0.34748 0.35162 0.35468 0.36898 0.37072 Eigenvalues --- 0.39134 0.41372 0.43308 0.43338 0.43458 Eigenvalues --- 0.44266 0.45253 0.46077 0.46513 0.46837 Eigenvalues --- 0.47300 0.47309 0.53964 0.55212 0.55408 Eigenvalues --- 0.56148 0.56287 0.56320 0.58450 0.59175 Eigenvalues --- 0.74516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.74593633D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26265 -0.13164 -0.29781 1.79469 -1.37479 RFO-DIIS coefs: 0.41903 0.00470 0.02452 -0.70135 0.00000 Iteration 1 RMS(Cart)= 0.00438044 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51005 -0.00002 -0.00002 -0.00001 -0.00003 2.51002 R2 2.50363 -0.00001 -0.00002 -0.00003 -0.00006 2.50357 R3 2.52169 -0.00004 0.00003 -0.00007 -0.00004 2.52165 R4 2.91879 0.00003 0.00009 0.00004 0.00013 2.91891 R5 2.75986 -0.00004 0.00006 -0.00019 -0.00014 2.75972 R6 2.79252 0.00002 0.00004 -0.00026 -0.00022 2.79230 R7 2.41081 -0.00001 0.00006 0.00004 0.00011 2.41092 R8 2.88367 0.00004 0.00001 0.00014 0.00015 2.88382 R9 2.68173 0.00009 0.00007 0.00003 0.00010 2.68183 R10 2.05404 -0.00001 -0.00010 0.00017 0.00007 2.05411 R11 2.06199 -0.00004 0.00002 -0.00008 -0.00006 2.06193 R12 2.89424 -0.00001 -0.00006 0.00004 -0.00002 2.89422 R13 2.88744 -0.00001 -0.00003 0.00007 0.00004 2.88748 R14 2.88883 0.00002 -0.00003 0.00015 0.00013 2.88896 R15 2.75208 -0.00006 0.00004 -0.00017 -0.00013 2.75195 R16 2.90908 0.00002 -0.00004 0.00002 -0.00001 2.90906 R17 2.67101 -0.00001 0.00000 -0.00003 -0.00002 2.67098 R18 2.06302 -0.00001 0.00001 -0.00001 -0.00001 2.06301 R19 2.91405 0.00005 -0.00014 0.00011 -0.00003 2.91402 R20 2.66124 0.00009 0.00007 0.00006 0.00013 2.66137 R21 2.06582 0.00000 0.00002 -0.00004 -0.00003 2.06579 R22 2.89746 -0.00002 0.00003 0.00004 0.00007 2.89753 R23 2.67406 -0.00003 0.00006 -0.00004 0.00003 2.67409 R24 2.89099 0.00003 0.00001 0.00005 0.00006 2.89104 R25 2.65830 0.00002 0.00002 -0.00001 0.00001 2.65831 R26 2.06267 -0.00001 0.00001 -0.00003 -0.00002 2.06264 R27 2.86645 0.00004 0.00002 0.00008 0.00010 2.86655 R28 2.06288 -0.00001 0.00002 -0.00002 -0.00001 2.06287 R29 2.76864 0.00009 -0.00006 0.00026 0.00020 2.76884 R30 2.64386 -0.00011 0.00008 -0.00026 -0.00018 2.64369 R31 2.05645 -0.00003 0.00001 -0.00007 -0.00006 2.05640 R32 2.65994 0.00007 0.00005 0.00003 0.00008 2.66002 R33 2.06451 -0.00003 0.00004 -0.00012 -0.00008 2.06444 R34 1.89967 0.00004 -0.00001 0.00008 0.00007 1.89974 R35 1.90299 -0.00003 0.00000 -0.00004 -0.00004 1.90296 R36 1.89435 0.00001 0.00000 0.00001 0.00001 1.89436 R37 1.89438 -0.00001 0.00000 -0.00003 -0.00003 1.89435 R38 3.57682 -0.00007 -0.00576 -0.00160 -0.00736 3.56946 R39 1.80828 -0.00001 -0.00002 0.00001 -0.00001 1.80828 R40 1.81756 0.00005 -0.00003 0.00005 0.00002 1.81758 R41 1.80728 0.00000 0.00000 0.00001 0.00001 1.80729 R42 1.82691 -0.00010 0.00013 -0.00022 -0.00009 1.82683 R43 1.80890 -0.00005 -0.00002 -0.00007 -0.00009 1.80882 R44 2.07651 0.00024 0.00052 0.00050 0.00102 2.07753 R45 3.34344 0.00069 -0.00074 0.00180 0.00107 3.34451 R46 3.35002 0.00004 0.00035 0.00011 0.00046 3.35048 R47 3.35276 -0.00013 0.00044 -0.00028 0.00016 3.35292 A1 2.10390 0.00003 -0.00001 0.00008 0.00007 2.10396 A2 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-0.00057 -2.92279 D133 0.35517 0.00001 -0.00013 0.00074 0.00061 0.35577 D134 -2.88140 0.00000 0.00203 0.00014 0.00218 -2.87922 D135 2.42688 0.00004 -0.00015 0.00100 0.00085 2.42773 D136 -0.80968 0.00002 0.00201 0.00041 0.00242 -0.80726 D137 -1.75142 0.00003 0.00007 0.00092 0.00099 -1.75043 D138 1.29520 0.00002 0.00223 0.00033 0.00256 1.29777 D139 -2.36049 0.00001 0.00056 0.00062 0.00118 -2.35931 D140 1.85923 0.00001 0.00066 0.00054 0.00120 1.86043 D141 -0.21819 -0.00000 0.00066 0.00028 0.00094 -0.21726 D142 -0.53025 0.00000 0.00084 0.00024 0.00108 -0.52917 D143 -2.66908 0.00001 0.00089 0.00015 0.00104 -2.66804 D144 1.50976 0.00001 0.00082 0.00038 0.00120 1.51096 D145 -2.83185 -0.00006 -0.00713 -0.00002 -0.00714 -2.83899 D146 1.42014 -0.00009 -0.00839 -0.00039 -0.00884 1.41130 D147 -0.71641 0.00006 -0.00985 0.00028 -0.00953 -0.72594 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.032934 0.001800 NO RMS Displacement 0.004384 0.001200 NO Predicted change in Energy=-2.483101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092764 -0.145072 0.671529 2 6 0 0.737430 1.289539 -1.422861 3 6 0 3.342587 -0.785885 -0.296514 4 6 0 -0.759431 0.512152 0.450315 5 6 0 0.320628 0.913564 1.459277 6 6 0 1.682543 0.831057 0.746422 7 6 0 1.971608 -0.632448 0.355954 8 6 0 0.861819 -1.015053 -0.630460 9 6 0 -0.498583 -0.943463 0.065740 10 6 0 -1.618643 -1.522360 -0.777691 11 6 0 -0.636818 1.464089 -0.739609 12 7 0 -2.901308 -1.150709 -0.174800 13 7 0 -2.074658 0.603824 1.068769 14 7 0 -4.318543 0.097866 1.139573 15 8 0 1.732032 1.633051 -0.410197 16 8 0 0.914736 -0.144065 -1.733832 17 8 0 0.865477 1.983845 -2.485507 18 8 0 0.009582 2.208493 1.932751 19 8 0 1.906008 -1.483110 1.484885 20 8 0 -1.528627 -2.918441 -0.777909 21 8 0 -1.663166 1.259723 -1.681014 22 8 0 4.371994 -0.581978 0.658875 23 1 0 3.443401 -0.112069 -1.143477 24 1 0 3.439519 -1.813424 -0.650531 25 1 0 0.314809 0.200305 2.285734 26 1 0 2.452323 1.201128 1.428697 27 1 0 1.027679 -2.028088 -1.001451 28 1 0 -0.457391 -1.542549 0.977358 29 1 0 -1.583679 -1.127346 -1.791059 30 1 0 -0.670440 2.490090 -0.365913 31 1 0 -3.706655 -1.659329 -0.496279 32 1 0 -2.245564 1.400080 1.661068 33 1 0 -4.488372 0.862502 1.765189 34 1 0 -5.090402 -0.497784 0.906474 35 1 0 0.584679 2.418026 2.668288 36 1 0 2.763727 -1.424881 1.916192 37 1 0 -1.649599 -3.245079 -1.668601 38 1 0 -1.264725 1.550384 -2.512458 39 1 0 4.613663 0.344192 0.656308 40 1 0 2.724494 2.118630 -2.791688 41 6 0 3.759878 2.203297 -3.151483 42 17 0 3.836486 3.562222 -4.282759 43 17 0 4.184350 0.689044 -3.970249 44 17 0 4.847569 2.485311 -1.778345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.595102 0.000000 3 C 6.539227 3.516090 0.000000 4 C 2.434198 2.520657 4.366830 0.000000 5 C 3.659576 2.936290 3.886280 1.531556 0.000000 6 C 4.874627 2.410235 2.541253 2.480447 1.539410 7 C 5.097547 2.895067 1.526054 2.962699 2.516587 8 C 4.253325 2.440188 2.513612 2.475658 2.894729 9 C 2.781040 2.954651 3.861431 1.527990 2.462032 10 C 2.483987 3.724796 5.038624 2.526951 3.833865 11 C 3.257665 1.544623 4.592862 1.528770 2.460666 12 N 1.328244 4.555533 6.255728 2.782717 4.160805 13 N 1.324833 3.819197 5.756895 1.456267 2.446596 14 N 1.334399 5.792152 7.844507 3.648834 4.721174 15 O 5.254570 1.460383 2.908275 2.864312 2.450440 16 O 4.673951 1.477620 2.893489 2.829125 3.415770 17 O 5.492434 1.275803 4.312676 3.664049 4.123552 18 O 4.093226 3.554486 5.004483 2.380456 1.413424 19 O 5.238283 4.184273 2.392334 3.486541 2.873697 20 O 3.498423 4.822663 5.339313 3.724132 4.807183 21 O 3.090576 2.414621 5.582017 2.432727 3.730508 22 O 7.477544 4.587620 1.419164 5.250918 4.392136 23 H 6.783567 3.060202 1.086987 4.538019 4.192608 24 H 6.870368 4.186425 1.091127 4.924565 4.649219 25 H 3.786356 3.888280 4.099758 2.149419 1.091698 26 H 5.756175 3.328672 2.777975 3.427431 2.151222 27 H 4.829353 3.356855 2.720074 3.428440 3.899797 28 H 2.998610 3.899919 4.078617 2.142614 2.621078 29 H 3.050661 3.371121 5.159299 2.896738 4.284435 30 H 3.726663 2.130859 5.180851 2.141585 2.607483 31 H 2.008385 5.413342 7.105957 3.781203 5.163621 32 H 2.020998 4.291980 6.311735 2.112565 2.619686 33 H 2.039368 6.136370 8.263881 3.969464 4.818991 34 H 2.042097 6.525638 8.523232 4.470499 5.619318 35 H 4.907148 4.246683 5.163444 3.218446 1.948034 36 H 6.122546 4.756388 2.374755 4.279431 3.412599 37 H 4.143546 5.130405 5.731682 4.404428 5.564147 38 H 4.044016 2.294316 5.621022 3.179822 4.323605 39 H 7.721957 4.499089 1.949507 5.379663 4.404440 40 H 7.138537 2.551372 3.878677 5.022856 5.030056 41 C 8.190785 3.599761 4.154539 6.021385 5.894995 42 Cl 9.289968 4.790434 5.919470 7.268244 7.235166 43 Cl 8.671692 4.327937 4.047260 6.634278 6.667722 44 Cl 8.716058 4.295285 3.893779 6.348128 5.783233 6 7 8 9 10 6 C 0.000000 7 C 1.542035 0.000000 8 C 2.444896 1.533307 0.000000 9 C 2.893019 2.506551 1.529874 0.000000 10 C 4.331203 3.868720 2.536086 1.516915 0.000000 11 C 2.826385 3.521308 2.898961 2.542441 3.143933 12 N 5.078162 4.929057 3.793040 2.423613 1.465206 13 N 3.777844 4.290541 3.759128 2.425733 2.852722 14 N 6.058479 6.380707 5.586391 4.102387 3.686529 15 O 1.408337 2.403512 2.796112 3.441015 4.617217 16 O 2.773454 2.392217 1.406716 2.423833 3.038407 17 O 3.527305 4.017763 3.526273 4.115660 4.623956 18 O 2.470527 3.795627 4.205664 3.698485 4.890488 19 O 2.439391 1.415066 2.405014 2.843808 4.188550 20 O 5.166617 4.331634 3.059225 2.381863 1.398980 21 O 4.155715 4.576148 3.557221 3.043260 2.925400 22 O 3.039323 2.419951 3.764474 4.919858 6.231836 23 H 2.749878 2.164547 2.782648 4.206264 5.267543 24 H 3.468677 2.135996 2.698580 4.096159 5.068125 25 H 2.153608 2.676287 3.206323 2.626440 4.011282 26 H 1.093167 2.178042 3.417791 3.894197 5.371993 27 H 3.414471 2.163645 1.091504 2.155175 2.703488 28 H 3.204161 2.667294 2.145611 1.091626 2.104545 29 H 4.576282 4.182661 2.709255 2.158460 1.088198 30 H 3.086456 4.153523 3.834558 3.464844 4.143477 31 H 6.065458 5.832962 4.615631 3.334675 2.111337 32 H 4.073130 4.859941 4.554098 3.330047 3.857620 33 H 6.254524 6.778803 6.155396 4.697665 4.515435 34 H 6.903927 7.084715 6.169171 4.689378 3.992402 35 H 2.723480 4.071345 4.769128 4.387063 5.679440 36 H 2.761625 1.920870 3.204785 3.781349 5.145063 37 H 5.792270 4.902836 3.515391 3.103258 1.939701 38 H 4.452428 4.844212 3.826953 3.667881 3.546326 39 H 2.972646 2.832754 4.192809 5.304892 6.661982 40 H 3.906626 4.247695 4.237975 5.284840 6.014635 41 C 4.625152 4.851956 5.011195 6.195734 6.960165 42 Cl 6.114851 6.526155 6.568058 7.616001 8.239959 43 Cl 5.340992 5.035733 5.009725 6.394072 6.982655 44 Cl 4.373602 4.748348 5.427374 6.613507 7.672980 11 12 13 14 15 11 C 0.000000 12 N 3.504867 0.000000 13 N 2.465294 2.303953 0.000000 14 N 4.353504 2.301103 2.301310 0.000000 15 O 2.397604 5.410413 4.211596 6.431799 0.000000 16 O 2.445804 4.243360 4.165380 5.975132 2.361804 17 O 2.361185 5.417884 4.814741 6.600924 2.276155 18 O 2.848417 4.919277 2.768661 4.880219 2.964351 19 O 4.483337 5.096599 4.513773 6.431466 3.651309 20 O 4.472512 2.317945 4.014314 4.534146 5.610988 21 O 1.407622 3.100300 2.856718 4.044336 3.644409 22 O 5.588412 7.342982 6.567608 8.730332 3.608140 23 H 4.392672 6.501725 5.987947 8.093464 2.551847 24 H 5.231305 6.393090 6.261408 8.188103 3.853759 25 H 3.414007 4.268826 2.711713 4.774110 3.365907 26 H 3.783317 6.063308 4.580380 6.866252 2.021611 27 H 3.877423 4.109754 4.564785 6.138872 3.774868 28 H 3.466993 2.730153 2.689019 4.198306 4.099184 29 H 2.952563 2.085421 3.378849 4.191566 4.529957 30 H 1.092454 4.274191 2.754658 4.614963 2.551146 31 H 4.386212 1.005299 3.199164 2.477530 6.358183 32 H 2.890573 3.210442 1.007001 2.502991 4.490622 33 H 4.633616 3.214864 2.525457 1.002450 6.634718 34 H 5.137407 2.527369 3.214745 1.002447 7.267715 35 H 3.743769 5.742048 3.594699 5.635751 3.377821 36 H 5.192603 6.044835 5.314484 7.285633 3.978370 37 H 4.905611 2.860874 4.742143 5.117068 6.067549 38 H 1.882739 3.929242 3.791721 4.977242 3.661541 39 H 5.547098 7.707156 6.706055 8.948661 3.332025 40 H 3.992226 7.013296 6.342683 8.315208 2.625312 41 C 5.068974 8.030031 7.376358 9.386527 3.457165 42 Cl 6.080010 9.191568 8.504858 10.387876 4.811150 43 Cl 5.855031 8.246010 8.035805 9.937755 4.424814 44 Cl 5.674536 8.708449 7.717725 9.911193 3.507812 16 17 18 19 20 16 O 0.000000 17 O 2.257309 0.000000 18 O 4.449456 4.506000 0.000000 19 O 3.624334 5.372754 4.174320 0.000000 20 O 3.818504 5.716645 5.999934 4.356274 0.000000 21 O 2.935811 2.750563 4.093599 5.503185 4.276769 22 O 4.227227 5.363418 5.332929 2.752348 6.506976 23 H 2.596861 3.583237 5.161328 3.339404 5.721051 24 H 3.214783 4.940858 5.883335 2.649673 5.091146 25 H 4.078654 5.123377 2.061693 2.450951 4.744549 26 H 3.765011 4.295546 2.689952 2.739845 6.139049 27 H 2.024520 4.280694 5.253063 2.692643 2.716137 28 H 3.345002 5.116333 3.898865 2.418009 2.474184 29 H 2.685554 4.019967 5.247196 4.799614 2.058525 30 H 3.364930 2.666084 2.413625 5.084275 5.491669 31 H 5.018448 6.175285 5.888179 5.954665 2.531498 32 H 4.888479 5.216651 2.411021 5.057605 5.011211 33 H 6.515359 6.927448 4.698016 6.816785 5.433504 34 H 6.569476 7.289480 5.864044 7.089088 4.624171 35 H 5.104107 5.179668 0.956899 4.285465 6.694790 36 H 4.287415 5.881982 4.559275 0.961820 5.283294 37 H 4.024470 5.859572 6.742704 5.068663 0.956378 38 H 2.868356 2.174023 4.670851 5.935855 4.800905 39 H 4.430939 5.158329 5.128595 3.370010 7.101372 40 H 3.084488 1.888878 5.449693 5.650798 6.893216 41 C 3.951541 2.978127 6.317768 6.206637 7.735266 42 Cl 5.363788 3.814221 7.423635 7.902395 9.114133 43 Cl 4.047964 3.859519 7.388019 6.298220 7.472824 44 Cl 4.731043 4.075365 6.103686 5.920288 8.417676 21 22 23 24 25 21 O 0.000000 22 O 6.729792 0.000000 23 H 5.314864 2.081244 0.000000 24 H 6.045124 2.024972 1.771333 0.000000 25 H 4.557394 4.440652 4.652436 4.737148 0.000000 26 H 5.158584 2.730793 3.053326 3.792792 2.511002 27 H 4.302574 4.004043 3.086586 2.446671 4.034786 28 H 4.046426 4.934277 4.664803 4.231938 2.312073 29 H 2.390926 6.462945 5.169302 5.196540 4.689047 30 H 2.056404 5.992824 4.929454 5.957600 3.639377 31 H 3.755038 8.231624 7.344125 7.149499 5.231635 32 H 3.395350 6.980331 6.520459 6.927501 2.895717 33 H 4.473913 9.045250 8.504302 8.709061 4.876476 34 H 4.640030 9.466009 8.785036 8.770104 5.621920 35 H 5.030994 5.232736 5.394741 6.088501 2.266597 36 H 6.304313 2.208586 3.398089 2.682485 2.962261 37 H 4.504839 6.983469 6.002512 5.383793 5.600566 38 H 0.966714 6.810060 5.177287 6.075515 5.228794 39 H 6.760166 0.957185 2.194748 2.782400 4.599552 40 H 4.606829 4.681231 2.865212 4.533967 5.938583 41 C 5.697544 4.759336 3.081098 4.742514 6.741202 42 Cl 6.505133 6.471547 4.848713 6.499864 8.176173 43 Cl 6.305530 4.804113 3.030087 4.223464 7.372214 44 Cl 6.625798 3.946451 3.020120 4.661940 6.502607 26 27 28 29 30 26 H 0.000000 27 H 4.285215 0.000000 28 H 4.024662 2.521281 0.000000 29 H 5.663739 2.872979 3.017458 0.000000 30 H 3.825402 4.868412 4.255812 3.993856 0.000000 31 H 7.058382 4.775468 3.569728 2.542929 5.143274 32 H 4.707836 5.436493 3.510568 4.329337 2.788869 33 H 6.957094 6.814442 4.759597 5.004362 4.665538 34 H 7.749305 6.588847 4.749879 4.468795 5.484744 35 H 2.550593 5.781968 4.430723 6.095672 3.284341 36 H 2.688968 3.448240 3.357209 5.721204 5.685816 37 H 6.796160 3.015622 3.364680 2.122294 5.962206 38 H 5.428732 4.510400 4.732529 2.791484 2.417411 39 H 2.449962 4.608162 5.420189 6.823641 5.794097 40 H 4.327532 4.824873 6.142827 5.486162 4.189027 41 C 4.867452 5.476511 6.990282 6.441859 5.241123 42 Cl 6.333356 7.064556 8.494993 7.588071 6.066592 43 Cl 5.693045 5.114797 7.141749 6.427932 6.309041 44 Cl 4.203742 5.963714 7.208338 7.376476 5.695912 31 32 33 34 35 31 H 0.000000 32 H 4.018572 0.000000 33 H 3.476342 2.308684 0.000000 34 H 2.287282 3.502057 1.717618 0.000000 35 H 6.712291 3.171904 5.382480 6.619099 0.000000 36 H 6.909473 5.756603 7.605778 7.972852 4.481276 37 H 2.849635 5.746249 6.059849 5.100761 7.474715 38 H 4.508908 4.289867 5.400310 5.524480 5.568952 39 H 8.635406 7.012377 9.183970 9.743735 4.957980 40 H 7.803945 6.711544 8.623713 9.032974 5.871949 41 C 8.815844 7.737644 9.695619 10.103975 6.633079 42 Cl 9.924768 8.774695 10.638113 11.095095 7.758898 43 Cl 8.935955 8.576777 10.399109 10.545711 7.747076 44 Cl 9.591479 7.957375 10.116815 10.717759 6.160301 36 37 38 39 40 36 H 0.000000 37 H 5.970034 0.000000 38 H 6.685324 4.884330 0.000000 39 H 2.852927 7.583965 6.786120 0.000000 40 H 5.892549 7.011661 4.039152 4.313498 0.000000 41 C 6.311681 7.819602 5.106984 4.322556 1.099382 42 Cl 8.028014 9.125256 5.762276 5.945932 2.354523 43 Cl 6.413816 7.403369 5.706092 4.659213 2.358792 44 Cl 5.769020 8.663867 6.226809 3.250636 2.380916 41 42 43 44 41 C 0.000000 42 Cl 1.769839 0.000000 43 Cl 1.772997 2.910983 0.000000 44 Cl 1.774291 2.907596 2.910476 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.407148 -0.935776 0.239072 2 6 0 -0.187384 -0.893940 0.179973 3 6 0 -1.156929 2.376521 -0.672645 4 6 0 2.157597 -0.120581 0.686621 5 6 0 1.588753 0.917295 1.658677 6 6 0 0.163376 1.264943 1.192604 7 6 0 0.225361 1.947747 -0.188630 8 6 0 0.822926 0.897792 -1.132844 9 6 0 2.243065 0.546077 -0.685609 10 6 0 2.978231 -0.314575 -1.695481 11 6 0 1.204675 -1.315952 0.699526 12 7 0 4.193435 -0.840793 -1.068421 13 7 0 3.498445 -0.507442 1.102769 14 7 0 5.556123 -1.448738 0.683309 15 8 0 -0.664769 0.129094 1.106377 16 8 0 -0.006471 -0.238407 -1.131861 17 8 0 -1.002784 -1.868962 0.069844 18 8 0 1.637797 0.364233 2.958478 19 8 0 1.070219 3.082517 -0.158208 20 8 0 3.360216 0.471444 -2.787911 21 8 0 1.695187 -2.384425 -0.074530 22 8 0 -1.643482 3.455901 0.109806 23 1 0 -1.845195 1.535221 -0.666002 24 1 0 -1.061758 2.745552 -1.695053 25 1 0 2.201874 1.819311 1.611207 26 1 0 -0.286234 1.936805 1.928448 27 1 0 0.848515 1.286808 -2.152350 28 1 0 2.818504 1.468711 -0.589368 29 1 0 2.360256 -1.152272 -2.012571 30 1 0 1.066457 -1.636208 1.734798 31 1 0 4.881546 -1.228420 -1.690414 32 1 0 3.648363 -0.643274 2.089240 33 1 0 5.730610 -1.545964 1.665657 34 1 0 6.285043 -1.715183 0.048814 35 1 0 1.426249 1.046085 3.595643 36 1 0 0.535862 3.807139 0.180146 37 1 0 3.163236 0.005603 -3.599607 38 1 0 0.892591 -2.847580 -0.349962 39 1 0 -2.147954 3.101053 0.841785 40 1 0 -2.726800 -1.097735 0.040928 41 6 0 -3.776006 -0.794475 -0.084928 42 17 0 -4.797323 -2.192506 0.282160 43 17 0 -4.003986 -0.283592 -1.767350 44 17 0 -4.146889 0.543837 1.019371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3028156 0.1074233 0.1006459 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.6189963063 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.5731940437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141636. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001882 -0.000315 0.000276 Ang= 0.22 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2326 222. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2634 128. Error on total polarization charges = 0.01138 SCF Done: E(RwB97XD) = -2614.94073493 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141636. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015821 -0.000016579 -0.000049674 2 6 0.000025168 0.000029982 0.000082629 3 6 -0.000118990 -0.000097498 -0.000010479 4 6 -0.000013563 -0.000006145 0.000032391 5 6 -0.000058020 0.000000043 0.000028273 6 6 -0.000015490 0.000029214 0.000008790 7 6 0.000010774 -0.000031988 0.000066196 8 6 0.000006915 -0.000024049 -0.000006325 9 6 -0.000039184 -0.000004115 0.000052203 10 6 0.000051376 -0.000061778 -0.000068147 11 6 0.000034130 0.000001196 -0.000008995 12 7 -0.000036944 -0.000024858 0.000096350 13 7 0.000071501 0.000004994 -0.000002939 14 7 -0.000034264 0.000095578 -0.000078534 15 8 0.000001171 -0.000006194 -0.000081604 16 8 0.000070553 0.000002329 -0.000017134 17 8 0.000004871 0.000025336 0.000026984 18 8 -0.000015961 0.000000858 -0.000014515 19 8 -0.000024514 0.000036984 -0.000050183 20 8 -0.000044774 0.000067369 -0.000011715 21 8 0.000072908 0.000058653 -0.000071867 22 8 0.000039639 0.000084820 0.000051867 23 1 0.000005691 -0.000009610 -0.000000857 24 1 0.000026779 0.000022615 -0.000038010 25 1 0.000021562 0.000001485 -0.000012265 26 1 -0.000006176 0.000011279 0.000010358 27 1 0.000003163 0.000009630 -0.000006036 28 1 0.000020232 0.000013264 -0.000012677 29 1 0.000003217 -0.000005127 0.000001123 30 1 0.000002769 -0.000002646 -0.000019404 31 1 0.000000205 -0.000023319 -0.000001529 32 1 -0.000018605 -0.000039111 0.000018801 33 1 0.000011335 -0.000011889 0.000015461 34 1 0.000010691 -0.000031751 0.000008772 35 1 -0.000009993 -0.000007042 -0.000003042 36 1 0.000041114 -0.000029819 -0.000020098 37 1 0.000019446 -0.000003241 -0.000002024 38 1 -0.000077566 -0.000031575 0.000036497 39 1 0.000020305 -0.000012330 0.000017513 40 1 -0.000039933 0.000023843 0.000073482 41 6 0.000126734 -0.000297469 0.000303436 42 17 0.000004242 0.000277884 -0.000292132 43 17 -0.000003619 0.000067404 0.000044703 44 17 -0.000133073 -0.000086627 -0.000095642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303436 RMS 0.000066157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401367 RMS 0.000035956 Search for a local minimum. Step number 32 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.07D-06 DEPred=-2.48D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 3.3956D-01 7.3716D-02 Trust test= 1.64D+00 RLast= 2.46D-02 DXMaxT set to 2.02D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00148 0.00319 0.00814 0.00956 0.01102 Eigenvalues --- 0.01134 0.01259 0.01357 0.01452 0.01504 Eigenvalues --- 0.01517 0.01639 0.01683 0.01741 0.01846 Eigenvalues --- 0.01938 0.02049 0.02413 0.02539 0.02580 Eigenvalues --- 0.02683 0.02998 0.03171 0.03312 0.03576 Eigenvalues --- 0.03885 0.04280 0.04626 0.04814 0.04943 Eigenvalues --- 0.05106 0.05158 0.05401 0.05465 0.05580 Eigenvalues --- 0.05661 0.05705 0.05952 0.05971 0.06096 Eigenvalues --- 0.06304 0.06504 0.06651 0.06858 0.07170 Eigenvalues --- 0.07681 0.07808 0.08036 0.08726 0.09032 Eigenvalues --- 0.10043 0.10477 0.11107 0.11527 0.11867 Eigenvalues --- 0.12436 0.12768 0.13498 0.13921 0.14384 Eigenvalues --- 0.14719 0.15290 0.15517 0.15956 0.15987 Eigenvalues --- 0.16002 0.16007 0.16016 0.16091 0.16212 Eigenvalues --- 0.16309 0.17217 0.18044 0.19412 0.20666 Eigenvalues --- 0.22217 0.22360 0.23104 0.23376 0.25047 Eigenvalues --- 0.25148 0.25906 0.26493 0.26635 0.27350 Eigenvalues --- 0.28363 0.28691 0.29402 0.29613 0.29773 Eigenvalues --- 0.30346 0.30963 0.31681 0.32227 0.33913 Eigenvalues --- 0.34129 0.34421 0.34555 0.34575 0.34617 Eigenvalues --- 0.34733 0.34888 0.35380 0.35559 0.36934 Eigenvalues --- 0.38889 0.39633 0.42856 0.43370 0.43519 Eigenvalues --- 0.44739 0.44774 0.45800 0.46460 0.46768 Eigenvalues --- 0.47296 0.47304 0.53847 0.55089 0.55408 Eigenvalues --- 0.56147 0.56261 0.56288 0.58445 0.59205 Eigenvalues --- 0.74508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.81291581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53675 -0.22491 -0.57616 0.22248 1.16299 RFO-DIIS coefs: -0.86383 0.03163 0.06039 0.00226 -0.35160 Iteration 1 RMS(Cart)= 0.00486537 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51002 -0.00001 -0.00003 -0.00002 -0.00005 2.50997 R2 2.50357 0.00002 -0.00003 0.00001 -0.00002 2.50355 R3 2.52165 0.00000 -0.00003 0.00004 0.00001 2.52166 R4 2.91891 -0.00003 0.00015 -0.00020 -0.00005 2.91887 R5 2.75972 -0.00006 -0.00011 -0.00008 -0.00019 2.75953 R6 2.79230 0.00001 -0.00013 0.00008 -0.00005 2.79225 R7 2.41092 -0.00004 0.00011 -0.00004 0.00007 2.41099 R8 2.88382 -0.00002 -0.00000 -0.00013 -0.00014 2.88369 R9 2.68183 0.00010 0.00001 0.00021 0.00023 2.68206 R10 2.05411 -0.00000 0.00001 -0.00005 -0.00004 2.05407 R11 2.06193 -0.00000 -0.00002 0.00001 -0.00001 2.06192 R12 2.89422 -0.00003 -0.00003 -0.00006 -0.00009 2.89413 R13 2.88748 0.00002 0.00001 0.00001 0.00002 2.88750 R14 2.88896 0.00004 0.00005 0.00014 0.00018 2.88914 R15 2.75195 -0.00003 -0.00009 -0.00002 -0.00010 2.75184 R16 2.90906 0.00002 0.00003 0.00003 0.00007 2.90913 R17 2.67098 -0.00001 0.00001 -0.00005 -0.00004 2.67095 R18 2.06301 -0.00001 -0.00003 0.00002 -0.00001 2.06300 R19 2.91402 0.00004 0.00010 -0.00001 0.00008 2.91411 R20 2.66137 0.00002 0.00010 0.00007 0.00016 2.66153 R21 2.06579 0.00001 0.00001 -0.00003 -0.00002 2.06577 R22 2.89753 -0.00001 0.00001 -0.00003 -0.00002 2.89751 R23 2.67409 -0.00006 0.00004 -0.00014 -0.00010 2.67399 R24 2.89104 0.00003 0.00005 0.00003 0.00008 2.89112 R25 2.65831 0.00001 0.00000 0.00004 0.00004 2.65835 R26 2.06264 -0.00001 -0.00001 -0.00000 -0.00002 2.06263 R27 2.86655 0.00003 0.00009 0.00003 0.00012 2.86668 R28 2.06287 -0.00002 -0.00001 -0.00001 -0.00003 2.06285 R29 2.76884 0.00005 0.00009 0.00012 0.00021 2.76905 R30 2.64369 -0.00007 -0.00009 -0.00011 -0.00020 2.64349 R31 2.05640 -0.00001 -0.00002 0.00001 -0.00002 2.05638 R32 2.66002 0.00002 0.00006 -0.00003 0.00003 2.66005 R33 2.06444 -0.00001 -0.00005 0.00000 -0.00004 2.06439 R34 1.89974 0.00001 0.00005 0.00000 0.00005 1.89979 R35 1.90296 -0.00001 -0.00002 -0.00002 -0.00003 1.90292 R36 1.89436 0.00000 0.00000 -0.00001 -0.00000 1.89435 R37 1.89435 0.00001 -0.00002 0.00002 -0.00000 1.89435 R38 3.56946 -0.00006 -0.00591 0.00039 -0.00552 3.56394 R39 1.80828 -0.00001 -0.00002 -0.00000 -0.00002 1.80826 R40 1.81758 0.00003 0.00003 -0.00004 -0.00001 1.81757 R41 1.80729 -0.00000 0.00000 -0.00000 0.00000 1.80730 R42 1.82683 -0.00007 -0.00005 -0.00010 -0.00015 1.82668 R43 1.80882 -0.00001 -0.00006 0.00003 -0.00003 1.80878 R44 2.07753 0.00000 0.00062 -0.00016 0.00045 2.07798 R45 3.34451 0.00040 0.00043 0.00080 0.00123 3.34575 R46 3.35048 -0.00008 0.00029 -0.00047 -0.00018 3.35030 R47 3.35292 -0.00017 0.00022 -0.00048 -0.00025 3.35267 A1 2.10396 0.00001 0.00004 0.00001 0.00005 2.10402 A2 2.08718 0.00002 -0.00000 0.00003 0.00003 2.08722 A3 2.09190 -0.00003 -0.00004 -0.00005 -0.00008 2.09182 A4 1.84691 0.00002 0.00015 0.00002 0.00016 1.84708 A5 1.88545 0.00001 -0.00008 0.00007 -0.00002 1.88544 A6 1.97821 -0.00001 -0.00012 -0.00008 -0.00020 1.97801 A7 1.86756 -0.00000 0.00011 -0.00017 -0.00005 1.86750 A8 1.96189 -0.00001 -0.00004 0.00026 0.00021 1.96211 A9 1.91842 -0.00001 -0.00000 -0.00010 -0.00010 1.91832 A10 1.92770 -0.00003 -0.00021 0.00024 0.00003 1.92773 A11 1.93279 0.00000 0.00021 -0.00024 -0.00003 1.93276 A12 1.88937 0.00005 0.00023 -0.00004 0.00019 1.88956 A13 1.94788 -0.00000 -0.00002 -0.00008 -0.00010 1.94778 A14 1.86428 0.00001 -0.00007 0.00026 0.00019 1.86447 A15 1.89940 -0.00003 -0.00014 -0.00012 -0.00026 1.89914 A16 1.87036 0.00001 0.00021 -0.00015 0.00005 1.87041 A17 1.86816 -0.00001 -0.00003 -0.00004 -0.00007 1.86809 A18 1.91838 0.00000 -0.00003 0.00010 0.00007 1.91845 A19 1.96448 0.00001 -0.00003 0.00005 0.00002 1.96450 A20 1.89762 -0.00001 0.00000 -0.00001 -0.00001 1.89761 A21 1.94313 0.00000 -0.00011 0.00005 -0.00006 1.94308 A22 1.88051 -0.00000 -0.00001 0.00001 0.00000 1.88051 A23 1.88138 -0.00002 0.00001 0.00001 0.00002 1.88140 A24 1.90046 0.00001 -0.00001 0.00007 0.00006 1.90052 A25 1.98113 0.00001 0.00007 0.00008 0.00015 1.98128 A26 1.89680 -0.00001 -0.00016 -0.00010 -0.00026 1.89654 A27 1.92176 0.00001 0.00008 -0.00005 0.00003 1.92179 A28 1.91131 0.00000 -0.00002 -0.00019 -0.00022 1.91109 A29 1.96153 0.00000 0.00009 0.00022 0.00030 1.96184 A30 1.89212 -0.00000 0.00000 -0.00007 -0.00007 1.89205 A31 1.90278 -0.00001 -0.00006 0.00002 -0.00004 1.90274 A32 1.92552 0.00001 0.00001 0.00001 0.00002 1.92554 A33 1.87030 -0.00000 -0.00002 0.00002 0.00001 1.87031 A34 1.95206 -0.00001 -0.00003 0.00004 0.00000 1.95207 A35 1.92847 0.00001 -0.00001 -0.00011 -0.00013 1.92834 A36 1.89896 -0.00001 -0.00009 0.00019 0.00009 1.89905 A37 1.83801 -0.00001 0.00002 -0.00002 0.00000 1.83801 A38 1.93888 0.00003 0.00028 -0.00015 0.00013 1.93901 A39 1.90676 -0.00000 -0.00017 0.00005 -0.00012 1.90665 A40 1.91684 0.00000 0.00014 -0.00011 0.00003 1.91687 A41 1.89956 -0.00001 -0.00002 -0.00004 -0.00006 1.89950 A42 1.91800 -0.00000 0.00006 -0.00003 0.00003 1.91802 A43 1.94058 -0.00000 -0.00015 0.00016 0.00001 1.94059 A44 1.91052 0.00001 0.00002 0.00006 0.00008 1.91059 A45 1.87794 -0.00000 -0.00005 -0.00003 -0.00008 1.87786 A46 1.88695 -0.00001 -0.00009 -0.00001 -0.00009 1.88686 A47 1.95783 0.00001 -0.00031 0.00013 -0.00018 1.95765 A48 1.89554 -0.00000 0.00013 -0.00007 0.00006 1.89560 A49 1.96676 -0.00000 -0.00003 0.00003 0.00001 1.96677 A50 1.89736 0.00000 0.00007 -0.00011 -0.00004 1.89732 A51 1.85746 0.00000 0.00024 0.00002 0.00026 1.85772 A52 1.89737 -0.00001 -0.00012 -0.00000 -0.00012 1.89726 A53 1.91072 0.00002 0.00027 0.00004 0.00031 1.91102 A54 1.93428 0.00000 -0.00032 0.00011 -0.00021 1.93407 A55 1.88548 -0.00001 -0.00016 -0.00004 -0.00020 1.88528 A56 1.89571 0.00000 0.00013 0.00003 0.00016 1.89587 A57 1.93910 -0.00000 0.00019 -0.00014 0.00006 1.93916 A58 1.92334 -0.00001 -0.00012 0.00015 0.00004 1.92338 A59 1.91396 0.00001 0.00043 -0.00029 0.00014 1.91410 A60 1.85962 -0.00000 0.00002 -0.00006 -0.00004 1.85959 A61 1.95161 -0.00001 -0.00005 -0.00005 -0.00010 1.95151 A62 1.89240 0.00002 0.00002 0.00010 0.00012 1.89252 A63 1.92057 -0.00001 -0.00032 0.00015 -0.00017 1.92040 A64 2.19003 -0.00002 -0.00014 -0.00006 -0.00019 2.18983 A65 2.06161 0.00002 0.00012 0.00005 0.00017 2.06178 A66 2.02794 -0.00000 0.00015 -0.00007 0.00008 2.02802 A67 2.13073 0.00001 0.00007 0.00004 0.00011 2.13084 A68 2.08623 -0.00003 0.00006 -0.00020 -0.00014 2.08609 A69 2.04075 0.00002 -0.00001 0.00012 0.00011 2.04086 A70 2.10993 -0.00000 0.00014 -0.00011 0.00002 2.10995 A71 2.11479 -0.00001 -0.00036 0.00000 -0.00036 2.11443 A72 2.05772 0.00002 0.00007 0.00006 0.00012 2.05784 A73 1.99501 -0.00000 -0.00013 -0.00002 -0.00015 1.99486 A74 2.01655 0.00000 0.00005 0.00003 0.00008 2.01663 A75 1.84692 -0.00012 0.00477 -0.00159 0.00319 1.85010 A76 1.90270 -0.00001 0.00005 -0.00009 -0.00004 1.90266 A77 1.85461 -0.00002 0.00039 -0.00026 0.00013 1.85474 A78 1.91010 0.00001 -0.00016 0.00015 -0.00001 1.91010 A79 1.80394 0.00010 0.00020 0.00031 0.00051 1.80445 A80 1.89690 0.00005 -0.00012 0.00022 0.00010 1.89701 A81 1.88503 0.00002 0.00024 -0.00003 0.00020 1.88523 A82 1.88686 0.00001 0.00093 -0.00008 0.00086 1.88772 A83 1.91379 -0.00010 -0.00097 0.00002 -0.00095 1.91284 A84 1.92861 -0.00003 -0.00037 -0.00003 -0.00040 1.92821 A85 1.92421 0.00011 0.00035 0.00022 0.00056 1.92477 A86 1.92450 -0.00002 -0.00020 -0.00010 -0.00027 1.92423 A87 3.25912 -0.00008 0.00084 -0.00154 -0.00069 3.25843 A88 3.01732 -0.00008 0.00377 0.00039 0.00417 3.02149 D1 -0.03022 -0.00003 0.00064 -0.00133 -0.00069 -0.03091 D2 -3.07678 -0.00001 -0.00118 -0.00028 -0.00146 -3.07824 D3 3.12915 -0.00003 0.00030 -0.00131 -0.00101 3.12814 D4 0.08259 -0.00001 -0.00152 -0.00026 -0.00178 0.08081 D5 0.17617 0.00003 -0.00120 0.00109 -0.00011 0.17606 D6 3.06972 0.00003 -0.00060 0.00093 0.00033 3.07005 D7 -2.98326 0.00003 -0.00086 0.00108 0.00022 -2.98304 D8 -0.08971 0.00003 -0.00026 0.00092 0.00065 -0.08905 D9 -3.12074 -0.00002 -0.00285 -0.00057 -0.00342 -3.12415 D10 0.06317 0.00003 0.00164 0.00081 0.00245 0.06562 D11 0.03851 -0.00002 -0.00318 -0.00056 -0.00374 0.03478 D12 -3.06076 0.00002 0.00131 0.00082 0.00213 -3.05864 D13 -1.07095 -0.00001 -0.00008 -0.00004 -0.00013 -1.07108 D14 3.05666 -0.00001 -0.00024 0.00011 -0.00013 3.05654 D15 0.97860 -0.00000 -0.00010 0.00012 0.00002 0.97862 D16 0.92433 -0.00000 0.00008 -0.00020 -0.00011 0.92422 D17 -1.23124 0.00000 -0.00007 -0.00004 -0.00011 -1.23135 D18 2.97388 0.00001 0.00006 -0.00003 0.00003 2.97391 D19 3.05449 -0.00001 -0.00006 -0.00033 -0.00038 3.05411 D20 0.89893 -0.00001 -0.00021 -0.00017 -0.00038 0.89854 D21 -1.17914 -0.00000 -0.00008 -0.00016 -0.00024 -1.17938 D22 1.04194 -0.00000 -0.00006 -0.00019 -0.00025 1.04169 D23 -0.96564 -0.00002 -0.00009 -0.00019 -0.00028 -0.96592 D24 -3.07327 -0.00000 -0.00013 -0.00012 -0.00025 -3.07352 D25 -1.02703 -0.00001 -0.00020 0.00026 0.00006 -1.02697 D26 0.95455 0.00002 -0.00001 0.00023 0.00022 0.95476 D27 3.08960 0.00000 0.00001 0.00038 0.00038 3.08998 D28 2.79636 0.00006 0.00837 0.00057 0.00894 2.80530 D29 0.70297 0.00005 0.00829 0.00042 0.00871 0.71169 D30 -1.37514 0.00007 0.00818 0.00053 0.00871 -1.36643 D31 1.21756 -0.00001 -0.00226 -0.00036 -0.00262 1.21494 D32 -3.02412 -0.00003 -0.00226 -0.00044 -0.00269 -3.02681 D33 -0.93082 -0.00003 -0.00253 -0.00033 -0.00286 -0.93368 D34 -0.94931 0.00001 -0.00223 -0.00026 -0.00249 -0.95181 D35 1.09219 -0.00000 -0.00224 -0.00033 -0.00257 1.08962 D36 -3.09770 -0.00001 -0.00251 -0.00022 -0.00273 -3.10043 D37 -3.03020 0.00001 -0.00233 0.00006 -0.00227 -3.03248 D38 -0.98870 0.00000 -0.00233 -0.00002 -0.00235 -0.99105 D39 1.10459 -0.00000 -0.00260 0.00009 -0.00251 1.10209 D40 -1.59193 0.00002 -0.00116 -0.00010 -0.00126 -1.59319 D41 0.56625 -0.00000 -0.00106 -0.00029 -0.00135 0.56490 D42 2.64033 -0.00003 -0.00128 -0.00033 -0.00160 2.63872 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0.00002 -0.00030 -0.00028 3.07362 D80 -1.09175 0.00001 -0.00001 -0.00027 -0.00028 -1.09204 D81 0.97222 0.00001 0.00002 -0.00016 -0.00014 0.97208 D82 0.92929 0.00001 -0.00002 -0.00021 -0.00023 0.92906 D83 3.04682 0.00000 -0.00005 -0.00018 -0.00023 3.04659 D84 -1.17240 0.00000 -0.00002 -0.00007 -0.00009 -1.17248 D85 2.97698 0.00000 -0.00041 -0.00017 -0.00058 2.97640 D86 -1.22480 -0.00001 -0.00036 -0.00011 -0.00047 -1.22527 D87 0.90601 -0.00000 -0.00045 -0.00023 -0.00068 0.90533 D88 -3.09387 -0.00000 -0.00006 0.00006 0.00000 -3.09387 D89 1.09399 -0.00000 -0.00004 0.00019 0.00015 1.09415 D90 -0.96828 -0.00001 -0.00001 0.00022 0.00022 -0.96806 D91 1.03669 -0.00000 -0.00012 -0.00009 -0.00021 1.03648 D92 -1.05863 -0.00000 -0.00010 0.00004 -0.00006 -1.05869 D93 -3.12091 -0.00001 -0.00006 0.00007 0.00001 -3.12090 D94 -1.01266 0.00000 -0.00007 -0.00014 -0.00020 -1.01287 D95 -3.10798 0.00000 -0.00005 -0.00001 -0.00006 -3.10804 D96 1.11293 -0.00001 -0.00001 0.00002 0.00001 1.11294 D97 -1.04136 0.00002 0.00011 0.00024 0.00035 -1.04101 D98 1.08104 0.00002 0.00010 0.00015 0.00025 1.08129 D99 -3.11816 0.00002 0.00007 0.00018 0.00026 -3.11790 D100 3.07771 0.00001 0.00007 -0.00014 -0.00008 3.07763 D101 -1.07734 0.00001 -0.00005 -0.00004 -0.00009 -1.07743 D102 0.97502 0.00000 -0.00009 -0.00012 -0.00021 0.97481 D103 -1.09464 0.00000 0.00003 -0.00017 -0.00014 -1.09478 D104 1.03349 -0.00000 -0.00008 -0.00007 -0.00015 1.03334 D105 3.08585 -0.00001 -0.00012 -0.00015 -0.00027 3.08558 D106 0.98911 0.00003 0.00029 -0.00034 -0.00004 0.98907 D107 3.11725 0.00002 0.00018 -0.00023 -0.00005 3.11719 D108 -1.11358 0.00001 0.00014 -0.00031 -0.00017 -1.11375 D109 0.70252 -0.00003 0.00203 -0.00095 0.00109 0.70361 D110 -1.45375 -0.00003 0.00195 -0.00102 0.00093 -1.45282 D111 2.80923 -0.00003 0.00186 -0.00094 0.00092 2.81015 D112 1.12994 -0.00000 -0.00021 0.00012 -0.00009 1.12986 D113 -2.97936 0.00000 -0.00069 0.00030 -0.00038 -2.97974 D114 -0.92475 0.00000 -0.00036 0.00027 -0.00008 -0.92483 D115 -0.97354 0.00001 -0.00018 0.00014 -0.00004 -0.97358 D116 1.20034 0.00001 -0.00065 0.00032 -0.00034 1.20000 D117 -3.02823 0.00001 -0.00032 0.00029 -0.00004 -3.02827 D118 -3.04603 0.00000 -0.00004 0.00005 0.00001 -3.04602 D119 -0.87215 0.00001 -0.00051 0.00022 -0.00029 -0.87243 D120 1.18246 0.00001 -0.00018 0.00019 0.00001 1.18248 D121 -1.04333 -0.00001 0.00017 -0.00012 0.00004 -1.04329 D122 1.07032 -0.00001 0.00023 -0.00019 0.00005 1.07036 D123 -3.12092 0.00000 0.00013 -0.00004 0.00009 -3.12083 D124 -0.79257 -0.00000 -0.00085 0.00007 -0.00077 -0.79335 D125 -2.84859 0.00001 -0.00074 0.00010 -0.00064 -2.84923 D126 1.28967 0.00000 -0.00095 0.00017 -0.00078 1.28889 D127 -2.92705 0.00000 -0.00048 -0.00003 -0.00052 -2.92757 D128 1.30011 0.00001 -0.00037 -0.00001 -0.00038 1.29973 D129 -0.84481 0.00001 -0.00059 0.00007 -0.00053 -0.84533 D130 1.27815 0.00000 -0.00071 0.00007 -0.00064 1.27751 D131 -0.77787 0.00001 -0.00060 0.00010 -0.00050 -0.77837 D132 -2.92279 0.00001 -0.00082 0.00017 -0.00064 -2.92344 D133 0.35577 0.00002 0.00042 0.00069 0.00111 0.35688 D134 -2.87922 -0.00000 0.00221 -0.00034 0.00187 -2.87735 D135 2.42773 0.00002 0.00059 0.00071 0.00129 2.42903 D136 -0.80726 0.00001 0.00237 -0.00032 0.00205 -0.80520 D137 -1.75043 0.00001 0.00080 0.00054 0.00133 -1.74909 D138 1.29777 -0.00000 0.00258 -0.00049 0.00210 1.29986 D139 -2.35931 0.00000 0.00094 0.00038 0.00132 -2.35799 D140 1.86043 0.00001 0.00102 0.00038 0.00140 1.86183 D141 -0.21726 0.00001 0.00086 0.00045 0.00131 -0.21595 D142 -0.52917 -0.00000 0.00078 -0.00014 0.00064 -0.52853 D143 -2.66804 0.00000 0.00066 -0.00009 0.00056 -2.66748 D144 1.51096 -0.00000 0.00088 -0.00029 0.00059 1.51154 D145 -2.83899 -0.00006 -0.00716 -0.00001 -0.00719 -2.84618 D146 1.41130 -0.00004 -0.00803 -0.00027 -0.00831 1.40298 D147 -0.72594 0.00008 -0.00874 0.00053 -0.00817 -0.73411 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.031324 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy=-1.689813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092890 -0.145917 0.669915 2 6 0 0.739037 1.293191 -1.418527 3 6 0 3.343345 -0.783682 -0.293257 4 6 0 -0.759480 0.512191 0.451944 5 6 0 0.319514 0.912100 1.462567 6 6 0 1.682126 0.831319 0.750771 7 6 0 1.971839 -0.631553 0.358242 8 6 0 0.863115 -1.012769 -0.629887 9 6 0 -0.498036 -0.942726 0.065097 10 6 0 -1.617238 -1.520028 -0.780680 11 6 0 -0.635859 1.466292 -0.736267 12 7 0 -2.900546 -1.150214 -0.177761 13 7 0 -2.075308 0.602595 1.069180 14 7 0 -4.319158 0.096354 1.137041 15 8 0 1.732730 1.635186 -0.404605 16 8 0 0.916927 -0.139834 -1.731704 17 8 0 0.867563 1.989166 -2.480068 18 8 0 0.007518 2.205945 1.938313 19 8 0 1.905208 -1.484158 1.485580 20 8 0 -1.527147 -2.915994 -0.784315 21 8 0 -1.661436 1.263444 -1.678861 22 8 0 4.372022 -0.577653 0.662641 23 1 0 3.443789 -0.110308 -1.140591 24 1 0 3.441891 -1.811226 -0.646794 25 1 0 0.313423 0.197218 2.287610 26 1 0 2.451111 1.200429 1.434447 27 1 0 1.029646 -2.025069 -1.002548 28 1 0 -0.457575 -1.543423 0.975669 29 1 0 -1.581427 -1.122420 -1.792995 30 1 0 -0.670035 2.491655 -0.360944 31 1 0 -3.705332 -1.659423 -0.499790 32 1 0 -2.247008 1.397700 1.662765 33 1 0 -4.489106 0.858251 1.765956 34 1 0 -5.090172 -0.500287 0.903682 35 1 0 0.581572 2.414038 2.675062 36 1 0 2.762137 -1.425960 1.918447 37 1 0 -1.646170 -3.240325 -1.676114 38 1 0 -1.262618 1.554938 -2.509741 39 1 0 4.613320 0.348591 0.658753 40 1 0 2.722272 2.114804 -2.798040 41 6 0 3.757050 2.196198 -3.161054 42 17 0 3.833116 3.550145 -4.299335 43 17 0 4.178439 0.678032 -3.973942 44 17 0 4.847483 2.482470 -1.791148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.595246 0.000000 3 C 6.539080 3.515972 0.000000 4 C 2.434219 2.520748 4.366667 0.000000 5 C 3.659535 2.936312 3.886148 1.531506 0.000000 6 C 4.874660 2.410103 2.541234 2.480440 1.539445 7 C 5.097496 2.895056 1.525982 2.962606 2.516462 8 C 4.253340 2.440246 2.513432 2.475616 2.894648 9 C 2.781003 2.954795 3.861336 1.528001 2.462050 10 C 2.483939 3.724658 5.038568 2.526860 3.833850 11 C 3.257847 1.544598 4.592680 1.528868 2.460637 12 N 1.328218 4.555907 6.255706 2.782855 4.160841 13 N 1.324823 3.819180 5.756717 1.456213 2.446572 14 N 1.334404 5.792122 7.844372 3.648779 4.721089 15 O 5.254858 1.460283 2.908161 2.864595 2.450788 16 O 4.674018 1.477594 2.893298 2.829098 3.415675 17 O 5.492373 1.275841 4.312810 3.664071 4.123687 18 O 4.092996 3.554801 5.004549 2.380416 1.413404 19 O 5.238052 4.184192 2.392313 3.486312 2.873501 20 O 3.498523 4.822349 5.339436 3.724258 4.807591 21 O 3.090648 2.414731 5.581976 2.432742 3.730438 22 O 7.477390 4.585836 1.419283 5.250186 4.391135 23 H 6.782873 3.059860 1.086967 4.537745 4.193190 24 H 6.870979 4.187887 1.091121 4.925140 4.649210 25 H 3.786509 3.888155 4.099203 2.149418 1.091691 26 H 5.756137 3.328553 2.778082 3.427372 2.151194 27 H 4.829457 3.356835 2.719805 3.428441 3.899749 28 H 2.998566 3.900055 4.078525 2.142658 2.621169 29 H 3.050246 3.370453 5.159199 2.896083 4.283868 30 H 3.726887 2.130793 5.180698 2.141744 2.607564 31 H 2.008481 5.414279 7.105873 3.781501 5.163618 32 H 2.020896 4.292055 6.311615 2.112570 2.619717 33 H 2.039382 6.137066 8.263389 3.969446 4.818482 34 H 2.041901 6.526016 8.522745 4.470355 5.618886 35 H 4.906695 4.247182 5.163692 3.218337 1.947983 36 H 6.121984 4.756271 2.375280 4.278883 3.411855 37 H 4.143937 5.129165 5.730851 4.404115 5.563979 38 H 4.043886 2.294750 5.621107 3.179945 4.323842 39 H 7.722068 4.496380 1.949667 5.379266 4.404592 40 H 7.138185 2.551731 3.880837 5.025273 5.037114 41 C 8.190452 3.600032 4.156333 6.024008 5.902833 42 Cl 9.291065 4.792309 5.922044 7.272947 7.245978 43 Cl 8.666979 4.328748 4.047399 6.633175 6.670961 44 Cl 8.718646 4.293316 3.895364 6.352283 5.792688 6 7 8 9 10 6 C 0.000000 7 C 1.542080 0.000000 8 C 2.444925 1.533295 0.000000 9 C 2.893181 2.506600 1.529915 0.000000 10 C 4.331279 3.868850 2.536179 1.516980 0.000000 11 C 2.826222 3.521221 2.898963 2.542548 3.143753 12 N 5.078339 4.929142 3.793211 2.423651 1.465316 13 N 3.777831 4.290449 3.759064 2.425693 2.852601 14 N 6.058448 6.380676 5.586425 4.102405 3.686559 15 O 1.408423 2.403584 2.796184 3.441303 4.617260 16 O 2.773329 2.392175 1.406738 2.423892 3.038318 17 O 3.527385 4.017910 3.526302 4.115667 4.623483 18 O 2.470660 3.795600 4.205688 3.698466 4.890360 19 O 2.439497 1.415014 2.404863 2.843678 4.188657 20 O 5.167038 4.332090 3.059324 2.382090 1.398875 21 O 4.155629 4.576187 3.557366 3.043366 2.925132 22 O 3.037845 2.420008 3.764622 4.920142 6.232373 23 H 2.750884 2.164447 2.781210 4.205304 5.266008 24 H 3.468863 2.136066 2.699612 4.096841 5.069271 25 H 2.153441 2.675756 3.205935 2.626310 4.011332 26 H 1.093157 2.178091 3.417814 3.894317 5.372070 27 H 3.414501 2.163646 1.091495 2.155260 2.703754 28 H 3.204419 2.667354 2.145606 1.091611 2.104786 29 H 4.575874 4.182639 2.709360 2.158363 1.088190 30 H 3.086306 4.153451 3.834562 3.464977 4.143304 31 H 6.065675 5.832925 4.615821 3.334592 2.111508 32 H 4.073158 4.859868 4.554062 3.330021 3.857481 33 H 6.254234 6.778274 6.155246 4.697349 4.515439 34 H 6.903664 7.084260 6.168963 4.688997 3.992270 35 H 2.723805 4.071379 4.769167 4.386951 5.679241 36 H 2.761376 1.920909 3.204843 3.781157 5.145197 37 H 5.791858 4.902478 3.514699 3.103061 1.939604 38 H 4.452649 4.844356 3.826972 3.667792 3.545535 39 H 2.972101 2.833445 4.192604 5.305269 6.662098 40 H 3.914499 4.250617 4.235454 5.283600 6.009417 41 C 4.633636 4.854750 5.007907 6.194082 6.954098 42 Cl 6.125549 6.530236 6.565512 7.615316 8.233708 43 Cl 5.345839 5.035069 5.003288 6.388279 6.972680 44 Cl 4.382595 4.752510 5.425902 6.614544 7.670310 11 12 13 14 15 11 C 0.000000 12 N 3.505259 0.000000 13 N 2.465283 2.303957 0.000000 14 N 4.353470 2.301108 2.301250 0.000000 15 O 2.397653 5.410837 4.211821 6.431954 0.000000 16 O 2.445748 4.243667 4.165288 5.975122 2.361656 17 O 2.361042 5.418022 4.814584 6.600628 2.276261 18 O 2.848578 4.919187 2.768445 4.879809 2.965027 19 O 4.483167 5.096419 4.513583 6.431348 3.651418 20 O 4.472263 2.317781 4.014523 4.534443 5.611079 21 O 1.407636 3.100715 2.856525 4.044118 3.644487 22 O 5.586906 7.343319 6.567063 8.730174 3.605763 23 H 4.392343 6.500694 5.987632 8.092815 2.552674 24 H 5.232417 6.394016 6.261835 8.188701 3.854561 25 H 3.414018 4.268867 2.711999 4.774389 3.366037 26 H 3.783130 6.063413 4.580316 6.866148 2.021681 27 H 3.877425 4.109994 4.564802 6.139054 3.774829 28 H 3.467116 2.730040 2.689088 4.198420 4.099530 29 H 2.951644 2.085624 3.378111 4.191144 4.529421 30 H 1.092430 4.274569 2.754740 4.614925 2.551220 31 H 4.387218 1.005325 3.199277 2.477650 6.358933 32 H 2.890650 3.210376 1.006983 2.502737 4.490961 33 H 4.634473 3.214886 2.525328 1.002449 6.635225 34 H 5.137876 2.527131 3.214521 1.002446 7.268002 35 H 3.743998 5.741745 3.594328 5.635097 3.378775 36 H 5.192206 6.044510 5.313865 7.285106 3.978299 37 H 4.904721 2.861308 4.742239 5.117825 6.066656 38 H 1.883055 3.929222 3.791582 4.976839 3.661987 39 H 5.545198 7.707421 6.706020 8.948829 3.329242 40 H 3.993561 7.010156 6.344993 8.315092 2.633963 41 C 5.070504 8.026337 7.379082 9.386592 3.465634 42 Cl 6.083555 9.188196 8.509905 10.389535 4.821578 43 Cl 5.855029 8.238052 8.034184 9.933260 4.431456 44 Cl 5.675600 8.708120 7.722722 9.914391 3.513130 16 17 18 19 20 16 O 0.000000 17 O 2.257239 0.000000 18 O 4.449576 4.506524 0.000000 19 O 3.624200 5.372807 4.174093 0.000000 20 O 3.818129 5.715838 6.000179 4.357021 0.000000 21 O 2.935973 2.750353 4.093612 5.503085 4.276207 22 O 4.226375 5.361568 5.331477 2.753933 6.508587 23 H 2.595248 3.583145 5.162618 3.339381 5.719179 24 H 3.216524 4.942777 5.883482 2.648658 5.092226 25 H 4.078322 5.123368 2.061690 2.450319 4.745157 26 H 3.764909 4.295714 2.689998 2.740007 6.139575 27 H 2.024472 4.280587 5.253084 2.692578 2.716351 28 H 3.345024 5.116375 3.898814 2.417905 2.474970 29 H 2.685332 4.018904 5.246466 4.799638 2.058468 30 H 3.364842 2.665968 2.413978 5.084153 5.491498 31 H 5.019168 6.176170 5.888180 5.954038 2.530695 32 H 4.888447 5.216651 2.410824 5.057410 5.011422 33 H 6.515750 6.928318 4.697405 6.815625 5.433416 34 H 6.569660 7.289838 5.863497 7.088156 4.623865 35 H 5.104342 5.180508 0.956891 4.285186 6.695015 36 H 4.287484 5.882128 4.558404 0.961815 5.284229 37 H 4.023134 5.857711 6.742449 5.068798 0.956380 38 H 2.868451 2.174190 4.671428 5.935808 4.799615 39 H 4.429013 5.155034 5.128396 3.372904 7.102485 40 H 3.078918 1.885958 5.459967 5.654160 6.886333 41 C 3.945425 2.975860 6.329505 6.210116 7.726974 42 Cl 5.358435 3.813253 7.439780 7.907356 9.104875 43 Cl 4.041534 3.861688 7.394989 6.296747 7.459521 44 Cl 4.725387 4.069119 6.116421 5.926894 8.413860 21 22 23 24 25 21 O 0.000000 22 O 6.728661 0.000000 23 H 5.314155 2.081267 0.000000 24 H 6.046710 2.025208 1.771147 0.000000 25 H 4.557389 4.439952 4.652561 4.736232 0.000000 26 H 5.158459 2.728948 3.055202 3.792529 2.510783 27 H 4.302748 4.004915 3.084389 2.447696 4.034437 28 H 4.046518 4.935150 4.664012 4.232014 2.312025 29 H 2.389932 6.463007 5.167474 5.198265 4.688628 30 H 2.056279 5.990885 4.929665 5.958559 3.639569 31 H 3.756444 8.231957 7.343045 7.150347 5.231358 32 H 3.395200 6.979528 6.520587 6.927831 2.896099 33 H 4.475116 9.044264 8.503937 8.709087 4.875794 34 H 4.640744 9.465579 8.784055 8.770327 5.621442 35 H 5.031062 5.231401 5.396648 6.088432 2.266343 36 H 6.304087 2.210973 3.399015 2.681597 2.960944 37 H 4.503796 6.984141 5.999290 5.384254 5.600698 38 H 0.966637 6.808899 5.176666 6.077338 5.228947 39 H 6.758250 0.957166 2.194545 2.782357 4.600565 40 H 4.603724 4.684796 2.866854 4.534250 5.945043 41 C 5.694464 4.763725 3.082268 4.741337 6.748513 42 Cl 6.502768 6.476908 4.850583 6.499109 8.186465 43 Cl 6.301924 4.807507 3.031348 4.220050 7.374047 44 Cl 6.623040 3.951138 3.019285 4.660586 6.512783 26 27 28 29 30 26 H 0.000000 27 H 4.285248 0.000000 28 H 4.024880 2.521339 0.000000 29 H 5.663336 2.873549 3.017579 0.000000 30 H 3.825212 4.868405 4.255999 3.992861 0.000000 31 H 7.058458 4.775613 3.569084 2.543959 5.144294 32 H 4.707799 5.436516 3.510608 4.328542 2.789082 33 H 6.956551 6.814307 4.758764 5.004377 4.666585 34 H 7.748877 6.588691 4.749134 4.468826 5.485308 35 H 2.550911 5.781977 4.430492 6.094967 3.284794 36 H 2.688664 3.448575 3.356959 5.721318 5.685343 37 H 6.795852 3.015050 3.365143 2.122116 5.961385 38 H 5.429003 4.510272 4.732443 2.789912 2.417834 39 H 2.449995 4.608351 5.421635 6.822743 5.791920 40 H 4.338613 4.819474 6.142877 5.478281 4.193948 41 C 4.880129 5.469641 6.990015 6.433051 5.246617 42 Cl 6.348808 7.057710 8.495889 7.578382 6.075335 43 Cl 5.701511 5.104002 7.136255 6.416714 6.312740 44 Cl 4.217901 5.959504 7.211569 7.370625 5.699875 31 32 33 34 35 31 H 0.000000 32 H 4.018626 0.000000 33 H 3.476577 2.308389 0.000000 34 H 2.287162 3.501734 1.717679 0.000000 35 H 6.711953 3.171522 5.381331 6.618138 0.000000 36 H 6.908728 5.755862 7.604038 7.971535 4.480280 37 H 2.850112 5.746337 6.060401 5.101403 7.474449 38 H 4.509864 4.289936 5.401591 5.524996 5.569674 39 H 8.635642 7.012329 9.183671 9.743630 4.958484 40 H 7.800054 6.716157 8.626295 9.031929 5.884470 41 C 8.811089 7.743096 9.698692 10.102794 6.647658 42 Cl 9.919897 8.783369 10.643939 11.095155 7.778527 43 Cl 8.926773 8.577689 10.397368 10.539773 7.756315 44 Cl 9.590283 7.964800 10.122400 10.719885 6.176545 36 37 38 39 40 36 H 0.000000 37 H 5.970424 0.000000 38 H 6.685301 4.882274 0.000000 39 H 2.857050 7.583742 6.783897 0.000000 40 H 5.897784 7.001387 4.034342 4.317985 0.000000 41 C 6.317532 7.807408 5.102204 4.328715 1.099622 42 Cl 8.035511 9.111222 5.757604 5.953260 2.355433 43 Cl 6.415056 7.386448 5.702451 4.664710 2.359551 44 Cl 5.778027 8.656278 6.221738 3.257344 2.380238 41 42 43 44 41 C 0.000000 42 Cl 1.770492 0.000000 43 Cl 1.772902 2.911042 0.000000 44 Cl 1.774159 2.908586 2.910018 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.406640 -0.937001 0.237269 2 6 0 -0.188160 -0.890124 0.193692 3 6 0 -1.156533 2.374974 -0.680062 4 6 0 2.159568 -0.115807 0.686415 5 6 0 1.595324 0.929954 1.652607 6 6 0 0.168643 1.275676 1.188981 7 6 0 0.226805 1.948207 -0.197499 8 6 0 0.819829 0.890555 -1.135948 9 6 0 2.241146 0.540424 -0.691080 10 6 0 2.971583 -0.329073 -1.696895 11 6 0 1.205155 -1.309916 0.711602 12 7 0 4.188764 -0.851397 -1.070158 13 7 0 3.501300 -0.501296 1.100795 14 7 0 5.556320 -1.448340 0.681569 15 8 0 -0.661349 0.140276 1.113905 16 8 0 -0.010955 -0.244592 -1.123567 17 8 0 -1.004820 -1.865201 0.093390 18 8 0 1.648613 0.386765 2.956377 19 8 0 1.073200 3.082015 -0.178520 20 8 0 3.350375 0.447408 -2.797098 21 8 0 1.691871 -2.384810 -0.055957 22 8 0 -1.640798 3.458511 0.098268 23 1 0 -1.845038 1.533965 -0.667290 24 1 0 -1.064152 2.738546 -1.704673 25 1 0 2.209038 1.831032 1.596015 26 1 0 -0.277559 1.953527 1.921385 27 1 0 0.842207 1.271876 -2.158423 28 1 0 2.818003 1.463046 -0.603805 29 1 0 2.351420 -1.168602 -2.004702 30 1 0 1.070069 -1.622316 1.749659 31 1 0 4.874947 -1.243211 -1.691699 32 1 0 3.654590 -0.629865 2.087704 33 1 0 5.735068 -1.535843 1.664064 34 1 0 6.283392 -1.718527 0.046538 35 1 0 1.440571 1.073804 3.589097 36 1 0 0.541309 3.809732 0.157052 37 1 0 3.148718 -0.024367 -3.604208 38 1 0 0.888141 -2.849077 -0.325885 39 1 0 -2.144449 3.107630 0.832697 40 1 0 -2.727215 -1.098296 0.048121 41 6 0 -3.776358 -0.795881 -0.082318 42 17 0 -4.798992 -2.193069 0.287450 43 17 0 -4.000642 -0.291626 -1.767134 44 17 0 -4.149466 0.547006 1.015446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3025256 0.1074285 0.1006463 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.4091656251 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3633700411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002878 -0.000356 0.000177 Ang= 0.33 deg. ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1160 55. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2666 2425. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94073785 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141633. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011505 -0.000003700 -0.000033152 2 6 0.000023708 0.000000437 0.000065482 3 6 -0.000037823 -0.000016412 0.000010280 4 6 -0.000014988 0.000028837 0.000013471 5 6 -0.000034519 -0.000004270 0.000009644 6 6 -0.000025948 0.000009205 -0.000005651 7 6 0.000016193 -0.000031444 0.000011669 8 6 -0.000007381 -0.000004374 -0.000018340 9 6 -0.000013297 -0.000002915 0.000004165 10 6 0.000039136 -0.000019011 -0.000029944 11 6 0.000009874 -0.000009837 -0.000024084 12 7 0.000003764 -0.000033982 0.000071923 13 7 0.000056095 -0.000007485 0.000006886 14 7 -0.000032178 0.000062956 -0.000086529 15 8 -0.000014245 -0.000008782 -0.000040854 16 8 0.000032160 -0.000021879 0.000007926 17 8 -0.000002520 0.000039477 0.000010815 18 8 -0.000006013 0.000017620 -0.000018610 19 8 0.000008997 0.000036142 0.000009555 20 8 -0.000031937 0.000021678 -0.000011152 21 8 0.000023432 0.000011216 -0.000004356 22 8 0.000000943 0.000012471 0.000010532 23 1 0.000006176 0.000015790 -0.000002559 24 1 0.000013992 0.000005796 -0.000009935 25 1 0.000010257 0.000002030 -0.000005410 26 1 -0.000001999 0.000009352 0.000000566 27 1 -0.000001050 0.000000271 -0.000002703 28 1 0.000003600 0.000000741 -0.000011309 29 1 -0.000018716 -0.000011343 -0.000007011 30 1 0.000003622 0.000003702 -0.000001251 31 1 0.000007251 0.000001105 -0.000017865 32 1 -0.000012494 -0.000020323 0.000014151 33 1 0.000006397 -0.000009772 0.000014870 34 1 -0.000000426 -0.000020620 0.000019477 35 1 -0.000006379 -0.000003810 0.000006619 36 1 0.000022189 -0.000031012 -0.000013790 37 1 0.000019568 -0.000001381 0.000000708 38 1 -0.000019558 -0.000000837 0.000014106 39 1 -0.000000335 -0.000006858 0.000010798 40 1 -0.000004353 0.000036141 -0.000030856 41 6 0.000093676 -0.000200759 0.000231524 42 17 0.000003798 0.000123741 -0.000094682 43 17 -0.000024957 0.000043351 0.000015691 44 17 -0.000082207 -0.000011253 -0.000090815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231524 RMS 0.000039186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156886 RMS 0.000020511 Search for a local minimum. Step number 33 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.92D-06 DEPred=-1.69D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 3.3956D-01 7.5127D-02 Trust test= 1.73D+00 RLast= 2.50D-02 DXMaxT set to 2.02D-01 ITU= 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 ITU= 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00146 0.00337 0.00799 0.00949 0.01097 Eigenvalues --- 0.01121 0.01251 0.01339 0.01399 0.01498 Eigenvalues --- 0.01510 0.01599 0.01662 0.01723 0.01782 Eigenvalues --- 0.01906 0.01997 0.02290 0.02489 0.02584 Eigenvalues --- 0.02648 0.02999 0.03170 0.03258 0.03591 Eigenvalues --- 0.03830 0.04292 0.04622 0.04813 0.04946 Eigenvalues --- 0.05112 0.05166 0.05388 0.05438 0.05580 Eigenvalues --- 0.05667 0.05716 0.05953 0.06007 0.06086 Eigenvalues --- 0.06308 0.06519 0.06642 0.06858 0.07192 Eigenvalues --- 0.07685 0.07806 0.08039 0.08694 0.09055 Eigenvalues --- 0.10091 0.10462 0.11073 0.11468 0.11836 Eigenvalues --- 0.12260 0.13104 0.13569 0.13926 0.14350 Eigenvalues --- 0.14704 0.15198 0.15486 0.15952 0.15994 Eigenvalues --- 0.15997 0.16007 0.16045 0.16088 0.16208 Eigenvalues --- 0.16317 0.17122 0.18016 0.19296 0.20670 Eigenvalues --- 0.22192 0.22316 0.22783 0.23371 0.25009 Eigenvalues --- 0.25095 0.25902 0.26511 0.26645 0.27232 Eigenvalues --- 0.27430 0.28378 0.28896 0.29398 0.29707 Eigenvalues --- 0.30085 0.30535 0.31481 0.32425 0.33329 Eigenvalues --- 0.34133 0.34401 0.34558 0.34578 0.34617 Eigenvalues --- 0.34717 0.34843 0.35224 0.35569 0.36938 Eigenvalues --- 0.38828 0.39405 0.42840 0.43381 0.43569 Eigenvalues --- 0.44406 0.44818 0.45755 0.46454 0.46773 Eigenvalues --- 0.47295 0.47304 0.53748 0.55065 0.55421 Eigenvalues --- 0.56152 0.56261 0.56291 0.58466 0.59201 Eigenvalues --- 0.74443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.56512997D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88292 0.65981 -0.35616 -0.38849 0.13653 RFO-DIIS coefs: 0.21821 -0.08255 -0.12537 0.04039 0.01471 Iteration 1 RMS(Cart)= 0.00344340 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50997 -0.00000 -0.00002 -0.00001 -0.00002 2.50994 R2 2.50355 0.00002 -0.00002 0.00002 -0.00001 2.50355 R3 2.52166 0.00001 -0.00003 0.00004 0.00001 2.52167 R4 2.91887 -0.00002 0.00013 -0.00015 -0.00001 2.91885 R5 2.75953 -0.00006 -0.00010 -0.00001 -0.00011 2.75943 R6 2.79225 0.00002 -0.00014 0.00017 0.00003 2.79228 R7 2.41099 -0.00001 0.00004 -0.00002 0.00002 2.41101 R8 2.88369 -0.00002 0.00016 -0.00023 -0.00008 2.88361 R9 2.68206 0.00001 0.00007 -0.00000 0.00007 2.68213 R10 2.05407 0.00001 0.00005 -0.00006 -0.00001 2.05406 R11 2.06192 0.00000 -0.00004 0.00003 -0.00001 2.06191 R12 2.89413 -0.00001 -0.00002 -0.00003 -0.00006 2.89407 R13 2.88750 0.00003 0.00000 0.00005 0.00005 2.88755 R14 2.88914 -0.00000 0.00005 -0.00004 0.00001 2.88915 R15 2.75184 -0.00002 -0.00008 -0.00001 -0.00009 2.75176 R16 2.90913 0.00001 0.00002 0.00002 0.00004 2.90917 R17 2.67095 0.00001 0.00001 -0.00000 0.00000 2.67095 R18 2.06300 -0.00001 -0.00002 0.00000 -0.00001 2.06298 R19 2.91411 0.00002 0.00006 0.00002 0.00008 2.91419 R20 2.66153 -0.00001 0.00008 0.00000 0.00008 2.66161 R21 2.06577 0.00000 0.00001 -0.00002 -0.00001 2.06576 R22 2.89751 0.00001 0.00004 -0.00002 0.00001 2.89752 R23 2.67399 -0.00001 0.00002 -0.00006 -0.00004 2.67395 R24 2.89112 0.00001 0.00005 -0.00002 0.00003 2.89115 R25 2.65835 -0.00001 -0.00001 0.00002 0.00001 2.65836 R26 2.06263 0.00000 -0.00001 0.00001 -0.00001 2.06262 R27 2.86668 0.00001 0.00006 0.00001 0.00007 2.86674 R28 2.06285 -0.00001 -0.00000 -0.00002 -0.00002 2.06283 R29 2.76905 0.00001 0.00008 0.00003 0.00010 2.76915 R30 2.64349 -0.00002 -0.00008 -0.00003 -0.00011 2.64338 R31 2.05638 -0.00000 -0.00002 0.00001 -0.00001 2.05638 R32 2.66005 -0.00001 0.00006 -0.00006 -0.00000 2.66005 R33 2.06439 0.00000 -0.00004 0.00002 -0.00002 2.06437 R34 1.89979 -0.00000 0.00004 -0.00002 0.00002 1.89981 R35 1.90292 -0.00000 -0.00002 0.00001 -0.00002 1.90291 R36 1.89435 0.00000 0.00001 -0.00001 0.00000 1.89436 R37 1.89435 0.00000 -0.00001 0.00001 0.00000 1.89435 R38 3.56394 -0.00003 -0.00371 0.00085 -0.00287 3.56108 R39 1.80826 0.00000 -0.00001 0.00001 -0.00000 1.80826 R40 1.81757 0.00001 0.00004 -0.00004 0.00000 1.81757 R41 1.80730 -0.00001 0.00000 -0.00001 -0.00000 1.80729 R42 1.82668 -0.00002 -0.00005 -0.00002 -0.00007 1.82660 R43 1.80878 -0.00001 -0.00007 0.00004 -0.00002 1.80876 R44 2.07798 -0.00004 0.00047 -0.00025 0.00023 2.07821 R45 3.34575 0.00016 0.00063 0.00016 0.00079 3.34653 R46 3.35030 -0.00005 0.00025 -0.00042 -0.00016 3.35014 R47 3.35267 -0.00013 0.00014 -0.00039 -0.00025 3.35243 A1 2.10402 0.00000 0.00002 0.00001 0.00003 2.10405 A2 2.08722 0.00001 0.00004 -0.00002 0.00002 2.08724 A3 2.09182 -0.00001 -0.00006 0.00001 -0.00005 2.09177 A4 1.84708 0.00001 0.00015 -0.00003 0.00011 1.84719 A5 1.88544 0.00001 -0.00002 0.00004 0.00002 1.88546 A6 1.97801 0.00001 0.00012 -0.00025 -0.00013 1.97788 A7 1.86750 -0.00000 0.00005 -0.00014 -0.00009 1.86741 A8 1.96211 -0.00002 -0.00021 0.00029 0.00008 1.96219 A9 1.91832 -0.00000 -0.00007 0.00008 0.00001 1.91833 A10 1.92773 -0.00002 -0.00018 0.00014 -0.00004 1.92768 A11 1.93276 0.00000 0.00035 -0.00034 0.00001 1.93277 A12 1.88956 0.00003 0.00021 -0.00004 0.00017 1.88973 A13 1.94778 0.00001 0.00005 -0.00010 -0.00006 1.94773 A14 1.86447 -0.00000 -0.00024 0.00024 0.00000 1.86447 A15 1.89914 -0.00001 -0.00020 0.00012 -0.00008 1.89906 A16 1.87041 0.00001 0.00015 -0.00002 0.00012 1.87053 A17 1.86809 -0.00001 -0.00001 -0.00006 -0.00007 1.86802 A18 1.91845 0.00001 -0.00002 0.00014 0.00012 1.91857 A19 1.96450 0.00001 -0.00001 -0.00001 -0.00002 1.96448 A20 1.89761 -0.00000 0.00000 -0.00000 0.00000 1.89761 A21 1.94308 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1.92338 -0.00000 -0.00013 0.00014 0.00001 1.92339 A59 1.91410 0.00001 0.00039 -0.00023 0.00016 1.91427 A60 1.85959 0.00000 0.00000 -0.00001 -0.00000 1.85958 A61 1.95151 -0.00001 -0.00005 -0.00008 -0.00014 1.95137 A62 1.89252 0.00000 0.00004 0.00001 0.00005 1.89257 A63 1.92040 -0.00000 -0.00026 0.00018 -0.00008 1.92032 A64 2.18983 0.00000 -0.00012 0.00005 -0.00007 2.18976 A65 2.06178 0.00001 0.00009 -0.00001 0.00008 2.06186 A66 2.02802 -0.00001 0.00010 -0.00010 -0.00000 2.02802 A67 2.13084 -0.00000 0.00004 -0.00005 -0.00000 2.13084 A68 2.08609 -0.00001 0.00002 -0.00011 -0.00010 2.08600 A69 2.04086 0.00001 0.00000 0.00006 0.00007 2.04093 A70 2.10995 -0.00001 0.00010 -0.00012 -0.00002 2.10992 A71 2.11443 0.00001 -0.00026 0.00008 -0.00018 2.11425 A72 2.05784 0.00000 0.00006 -0.00001 0.00004 2.05788 A73 1.99486 0.00001 -0.00007 -0.00001 -0.00008 1.99478 A74 2.01663 0.00000 0.00001 0.00002 0.00004 2.01666 A75 1.85010 -0.00014 0.00412 -0.00206 0.00206 1.85216 A76 1.90266 -0.00000 0.00004 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-2.98304 0.00003 -0.00041 0.00098 0.00056 -2.98248 D8 -0.08905 0.00002 -0.00011 0.00053 0.00043 -0.08863 D9 -3.12415 -0.00002 -0.00168 -0.00048 -0.00216 -3.12632 D10 0.06562 0.00003 0.00096 0.00075 0.00171 0.06733 D11 0.03478 -0.00002 -0.00181 -0.00054 -0.00235 0.03242 D12 -3.05864 0.00003 0.00082 0.00070 0.00152 -3.05711 D13 -1.07108 -0.00001 -0.00006 0.00001 -0.00005 -1.07113 D14 3.05654 -0.00001 -0.00017 0.00017 -0.00000 3.05654 D15 0.97862 -0.00001 -0.00007 0.00008 0.00001 0.97863 D16 0.92422 -0.00000 0.00006 -0.00015 -0.00009 0.92412 D17 -1.23135 0.00000 -0.00005 0.00001 -0.00004 -1.23139 D18 2.97391 0.00000 0.00005 -0.00007 -0.00003 2.97388 D19 3.05411 0.00001 0.00003 -0.00018 -0.00015 3.05396 D20 0.89854 0.00001 -0.00008 -0.00002 -0.00010 0.89844 D21 -1.17938 0.00001 0.00001 -0.00010 -0.00009 -1.17947 D22 1.04169 0.00000 -0.00011 -0.00010 -0.00021 1.04148 D23 -0.96592 -0.00001 -0.00018 -0.00007 -0.00025 -0.96617 D24 -3.07352 0.00000 -0.00000 -0.00025 -0.00025 -3.07377 D25 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0.00004 -0.00011 -0.97369 D116 1.20000 0.00001 -0.00052 0.00023 -0.00029 1.19971 D117 -3.02827 0.00001 -0.00025 0.00009 -0.00016 -3.02843 D118 -3.04602 0.00000 -0.00003 -0.00003 -0.00006 -3.04607 D119 -0.87243 0.00001 -0.00039 0.00015 -0.00024 -0.87267 D120 1.18248 0.00000 -0.00013 0.00002 -0.00011 1.18237 D121 -1.04329 -0.00000 0.00019 -0.00018 0.00001 -1.04328 D122 1.07036 0.00000 0.00020 -0.00017 0.00003 1.07039 D123 -3.12083 0.00000 0.00009 -0.00008 0.00001 -3.12082 D124 -0.79335 0.00001 -0.00061 0.00035 -0.00026 -0.79361 D125 -2.84923 0.00000 -0.00056 0.00037 -0.00019 -2.84942 D126 1.28889 -0.00000 -0.00070 0.00044 -0.00026 1.28863 D127 -2.92757 0.00001 -0.00034 0.00023 -0.00010 -2.92767 D128 1.29973 0.00001 -0.00029 0.00026 -0.00003 1.29971 D129 -0.84533 0.00000 -0.00043 0.00033 -0.00010 -0.84543 D130 1.27751 0.00001 -0.00046 0.00029 -0.00017 1.27734 D131 -0.77837 0.00001 -0.00041 0.00032 -0.00009 -0.77847 D132 -2.92344 0.00000 -0.00056 0.00039 -0.00017 -2.92360 D133 0.35688 0.00001 0.00045 0.00010 0.00055 0.35743 D134 -2.87735 -0.00001 0.00136 -0.00066 0.00070 -2.87665 D135 2.42903 0.00001 0.00060 0.00008 0.00067 2.42970 D136 -0.80520 -0.00000 0.00151 -0.00068 0.00082 -0.80438 D137 -1.74909 0.00000 0.00079 -0.00018 0.00061 -1.74848 D138 1.29986 -0.00002 0.00170 -0.00094 0.00076 1.30062 D139 -2.35799 0.00000 0.00070 0.00031 0.00101 -2.35699 D140 1.86183 0.00001 0.00072 0.00032 0.00104 1.86287 D141 -0.21595 0.00002 0.00057 0.00050 0.00106 -0.21489 D142 -0.52853 -0.00001 0.00059 -0.00030 0.00029 -0.52824 D143 -2.66748 -0.00001 0.00051 -0.00027 0.00024 -2.66723 D144 1.51154 -0.00000 0.00067 -0.00034 0.00033 1.51187 D145 -2.84618 -0.00001 -0.00450 0.00052 -0.00400 -2.85018 D146 1.40298 0.00001 -0.00477 0.00007 -0.00470 1.39829 D147 -0.73411 0.00002 -0.00511 0.00093 -0.00417 -0.73827 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.018852 0.001800 NO RMS Displacement 0.003441 0.001200 NO Predicted change in Energy=-6.110502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092928 -0.146608 0.668666 2 6 0 0.739719 1.295878 -1.415554 3 6 0 3.344049 -0.781525 -0.291206 4 6 0 -0.759523 0.512193 0.453229 5 6 0 0.318774 0.911344 1.464849 6 6 0 1.681793 0.831849 0.753642 7 6 0 1.972181 -0.630558 0.359705 8 6 0 0.864140 -1.010994 -0.629501 9 6 0 -0.497474 -0.942204 0.064733 10 6 0 -1.615992 -1.518561 -0.782654 11 6 0 -0.635564 1.467756 -0.733780 12 7 0 -2.899803 -1.149961 -0.179930 13 7 0 -2.075750 0.601521 1.069664 14 7 0 -4.319646 0.095271 1.134829 15 8 0 1.732882 1.636969 -0.400891 16 8 0 0.918269 -0.136746 -1.730265 17 8 0 0.868357 1.993098 -2.476278 18 8 0 0.006034 2.204512 1.941948 19 8 0 1.905206 -1.484502 1.485980 20 8 0 -1.525780 -2.914455 -0.788402 21 8 0 -1.660767 1.265716 -1.676954 22 8 0 4.372133 -0.575814 0.665454 23 1 0 3.444665 -0.107340 -1.137865 24 1 0 3.443375 -1.808664 -0.645683 25 1 0 0.312663 0.195493 2.289042 26 1 0 2.450261 1.200492 1.438146 27 1 0 1.031240 -2.022783 -1.003288 28 1 0 -0.457444 -1.544063 0.974543 29 1 0 -1.579594 -1.119399 -1.794333 30 1 0 -0.670249 2.492666 -0.357304 31 1 0 -3.704186 -1.659325 -0.502759 32 1 0 -2.248100 1.395817 1.664128 33 1 0 -4.489799 0.855365 1.765870 34 1 0 -5.090092 -0.501962 0.901106 35 1 0 0.579384 2.411805 2.679468 36 1 0 2.761857 -1.426598 1.919443 37 1 0 -1.643283 -3.237358 -1.680919 38 1 0 -1.261842 1.557980 -2.507467 39 1 0 4.613315 0.350449 0.662157 40 1 0 2.720516 2.112979 -2.802234 41 6 0 3.754909 2.190656 -3.167513 42 17 0 3.832498 3.542099 -4.309311 43 17 0 4.171106 0.669753 -3.977765 44 17 0 4.848144 2.477042 -1.800035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.594988 0.000000 3 C 6.539047 3.516006 0.000000 4 C 2.434175 2.520761 4.366600 0.000000 5 C 3.659628 2.936287 3.886106 1.531477 0.000000 6 C 4.874685 2.410029 2.541215 2.480414 1.539466 7 C 5.097547 2.895110 1.525941 2.962573 2.516458 8 C 4.253326 2.440291 2.513373 2.475619 2.894669 9 C 2.781022 2.954810 3.861322 1.528028 2.462159 10 C 2.483932 3.724380 5.038527 2.526838 3.833931 11 C 3.257555 1.544590 4.592653 1.528874 2.460554 12 N 1.328205 4.555767 6.255702 2.782885 4.160951 13 N 1.324820 3.819071 5.756649 1.456168 2.446611 14 N 1.334411 5.791639 7.844397 3.648682 4.721211 15 O 5.254859 1.460225 2.908093 2.864738 2.450963 16 O 4.673828 1.477611 2.893275 2.829091 3.415647 17 O 5.491884 1.275853 4.313018 3.664026 4.123678 18 O 4.092991 3.554817 5.004572 2.380400 1.413405 19 O 5.238254 4.184229 2.392244 3.486281 2.873551 20 O 3.498567 4.822106 5.339647 3.724341 4.807937 21 O 3.089931 2.414864 5.582085 2.432635 3.730293 22 O 7.477389 4.585657 1.419321 5.250018 4.390944 23 H 6.782714 3.059880 1.086960 4.537687 4.193213 24 H 6.871185 4.188154 1.091116 4.925275 4.649293 25 H 3.786912 3.888091 4.098968 2.149440 1.091684 26 H 5.756189 3.328461 2.778112 3.427321 2.151176 27 H 4.829515 3.356852 2.719718 3.428466 3.899796 28 H 2.998702 3.900131 4.078594 2.142711 2.621438 29 H 3.050059 3.369903 5.159051 2.895883 4.283688 30 H 3.726628 2.130775 5.180664 2.141776 2.607486 31 H 2.008528 5.414306 7.105836 3.781593 5.163722 32 H 2.020830 4.292026 6.311598 2.112564 2.619784 33 H 2.039376 6.137048 8.263179 3.969351 4.818310 34 H 2.041805 6.525782 8.522587 4.470227 5.618813 35 H 4.906596 4.247376 5.163877 3.218282 1.947973 36 H 6.122199 4.756377 2.375297 4.278880 3.411933 37 H 4.144244 5.128289 5.730261 4.403948 5.563925 38 H 4.043058 2.295042 5.621328 3.179892 4.323861 39 H 7.722259 4.496161 1.949693 5.379331 4.404770 40 H 7.137857 2.552272 3.882294 5.027049 5.041853 41 C 8.189746 3.600189 4.156418 6.025538 5.907829 42 Cl 9.292380 4.794228 5.922625 7.276591 7.253141 43 Cl 8.661521 4.327976 4.047339 6.630960 6.672396 44 Cl 8.720014 4.292102 3.893216 6.354822 5.798799 6 7 8 9 10 6 C 0.000000 7 C 1.542124 0.000000 8 C 2.444936 1.533301 0.000000 9 C 2.893280 2.506657 1.529931 0.000000 10 C 4.331284 3.868917 2.536166 1.517015 0.000000 11 C 2.826119 3.521217 2.898998 2.542557 3.143520 12 N 5.078401 4.929221 3.793243 2.423676 1.465371 13 N 3.777837 4.290432 3.759032 2.425681 2.852579 14 N 6.058476 6.380810 5.586441 4.102494 3.686589 15 O 1.408466 2.403633 2.796191 3.441428 4.617150 16 O 2.773255 2.392186 1.406742 2.423863 3.038069 17 O 3.527402 4.018059 3.526355 4.115608 4.622997 18 O 2.470717 3.795636 4.205731 3.698550 4.890368 19 O 2.439613 1.414992 2.404847 2.843749 4.188878 20 O 5.167323 4.332444 3.059433 2.382232 1.398817 21 O 4.155568 4.576259 3.557489 3.043293 2.924719 22 O 3.037634 2.419969 3.764611 4.920181 6.232450 23 H 2.750926 2.164413 2.781031 4.205200 5.265736 24 H 3.468946 2.136153 2.699813 4.097040 5.069528 25 H 2.153351 2.675575 3.205874 2.626448 4.011609 26 H 1.093154 2.178151 3.417837 3.894425 5.372114 27 H 3.414519 2.163656 1.091492 2.155293 2.703841 28 H 3.204698 2.667507 2.145624 1.091600 2.104905 29 H 4.575608 4.182577 2.709321 2.158357 1.088187 30 H 3.086198 4.153440 3.834590 3.465010 4.143103 31 H 6.065745 5.832954 4.615843 3.334563 2.111566 32 H 4.073218 4.859886 4.554066 3.330029 3.857447 33 H 6.254095 6.778086 6.155141 4.697209 4.515447 34 H 6.903566 7.084162 6.168853 4.688866 3.992228 35 H 2.724036 4.071506 4.769268 4.387008 5.679238 36 H 2.761560 1.920951 3.204866 3.781247 5.145420 37 H 5.791517 4.902156 3.514164 3.102888 1.939559 38 H 4.452762 4.844510 3.827034 3.667613 3.544786 39 H 2.972194 2.833627 4.192639 5.305472 6.662203 40 H 3.919756 4.252629 4.233924 5.282907 6.006005 41 C 4.638925 4.855784 5.004859 6.192333 6.949276 42 Cl 6.132249 6.532347 6.563750 7.615110 8.230045 43 Cl 5.348753 5.033857 4.997180 6.382463 6.963330 44 Cl 4.387904 4.753190 5.422991 6.613943 7.667136 11 12 13 14 15 11 C 0.000000 12 N 3.505135 0.000000 13 N 2.465140 2.303962 0.000000 14 N 4.352916 2.301119 2.301218 0.000000 15 O 2.397704 5.410876 4.211931 6.431825 0.000000 16 O 2.445773 4.243562 4.165188 5.974810 2.361545 17 O 2.360945 5.417662 4.814350 6.599789 2.276283 18 O 2.848505 4.919222 2.768444 4.879738 2.965300 19 O 4.483155 5.096596 4.513626 6.431779 3.651515 20 O 4.472051 2.317674 4.014594 4.534639 5.611106 21 O 1.407635 3.100288 2.856095 4.042982 3.644588 22 O 5.586686 7.343390 6.566940 8.730275 3.605432 23 H 4.392321 6.500537 5.987542 8.092634 2.552635 24 H 5.232632 6.394273 6.261960 8.188998 3.854620 25 H 3.413978 4.269193 2.712242 4.774992 3.366098 26 H 3.782989 6.063496 4.580319 6.866233 2.021683 27 H 3.877464 4.110089 4.564810 6.139192 3.774780 28 H 3.467153 2.730063 2.689143 4.198775 4.099794 29 H 2.951158 2.085709 3.377901 4.190859 4.528989 30 H 1.092418 4.274472 2.754651 4.614333 2.551305 31 H 4.387305 1.005337 3.199335 2.477719 6.359060 32 H 2.890573 3.210336 1.006975 2.502575 4.491178 33 H 4.634479 3.214896 2.525227 1.002450 6.635323 34 H 5.137651 2.527035 3.214396 1.002447 7.267957 35 H 3.744008 5.741697 3.594209 5.634957 3.379281 36 H 5.192240 6.044691 5.313928 7.285561 3.978465 37 H 4.904148 2.861649 4.742334 5.118377 6.065973 38 H 1.883170 3.928522 3.791191 4.975541 3.662277 39 H 5.545065 7.707612 6.706168 8.949097 3.328979 40 H 3.994758 7.007941 6.346674 8.314776 2.639783 41 C 5.071676 8.023127 7.380760 9.386119 3.471219 42 Cl 6.086945 9.186463 8.513975 10.391186 4.828422 43 Cl 5.853573 8.229985 8.031464 9.927815 4.435591 44 Cl 5.676849 8.706927 7.726129 9.916383 3.516843 16 17 18 19 20 16 O 0.000000 17 O 2.257268 0.000000 18 O 4.449585 4.506553 0.000000 19 O 3.624187 5.372918 4.174157 0.000000 20 O 3.817873 5.715321 6.000424 4.357666 0.000000 21 O 2.936182 2.750358 4.093411 5.503092 4.275696 22 O 4.226278 5.361551 5.331273 2.754034 6.509095 23 H 2.595088 3.583372 5.162760 3.339322 5.719034 24 H 3.216798 4.943196 5.883598 2.648590 5.092705 25 H 4.078231 5.123325 2.061711 2.450201 4.745768 26 H 3.764841 4.295737 2.690004 2.740176 6.139968 27 H 2.024449 4.280599 5.253140 2.692586 2.716544 28 H 3.345013 5.116387 3.899038 2.418105 2.475337 29 H 2.684964 4.018102 5.246179 4.799749 2.058402 30 H 3.364850 2.665882 2.413908 5.084145 5.491333 31 H 5.019174 6.176012 5.888256 5.954069 2.530295 32 H 4.888409 5.216513 2.410869 5.057463 5.011496 33 H 6.515707 6.928210 4.697202 6.815380 5.433346 34 H 6.569467 7.289387 5.863348 7.088135 4.623730 35 H 5.104478 5.180786 0.956889 4.285257 6.695289 36 H 4.287529 5.882349 4.558511 0.961817 5.284882 37 H 4.022161 5.856501 6.742356 5.068879 0.956379 38 H 2.868627 2.174407 4.671489 5.935867 4.798700 39 H 4.428816 5.154880 5.128592 3.373364 7.102972 40 H 3.075463 1.884440 5.466631 5.656445 6.881980 41 C 3.940686 2.974730 6.337259 6.211537 7.720623 42 Cl 5.355194 3.813863 7.450450 7.909904 9.099178 43 Cl 4.035176 3.861846 7.399075 6.295048 7.448026 44 Cl 4.720241 4.065737 6.125581 5.928963 8.409433 21 22 23 24 25 21 O 0.000000 22 O 6.728594 0.000000 23 H 5.314258 2.081255 0.000000 24 H 6.047114 2.025238 1.771087 0.000000 25 H 4.557294 4.439622 4.652401 4.736096 0.000000 26 H 5.158357 2.728719 3.055339 3.792576 2.510651 27 H 4.302900 4.004994 3.084097 2.447881 4.034419 28 H 4.046391 4.935368 4.664000 4.232202 2.312364 29 H 2.389380 6.462901 5.167049 5.198529 4.688659 30 H 2.056212 5.990594 4.929688 5.958733 3.639542 31 H 3.756350 8.231989 7.342894 7.150550 5.231595 32 H 3.394807 6.979410 6.520600 6.927973 2.896343 33 H 4.474913 9.043949 8.503775 8.709069 4.875734 34 H 4.640188 9.465446 8.783804 8.770409 5.621616 35 H 5.030925 5.231354 5.397032 6.088631 2.266189 36 H 6.304144 2.211179 3.399089 2.681476 2.960799 37 H 4.503110 6.983875 5.998261 5.383955 5.600963 38 H 0.966598 6.808977 5.176902 6.077795 5.228952 39 H 6.758199 0.957153 2.194400 2.782260 4.600692 40 H 4.602146 4.688528 2.867809 4.533488 5.949420 41 C 5.692699 4.767174 3.081641 4.738274 6.753053 42 Cl 6.502859 6.480486 4.850453 6.496480 8.193123 43 Cl 6.297590 4.811582 3.032593 4.216030 7.374644 44 Cl 6.621811 3.952866 3.014507 4.655446 6.518942 26 27 28 29 30 26 H 0.000000 27 H 4.285291 0.000000 28 H 4.025202 2.521342 0.000000 29 H 5.663085 2.873727 3.017653 0.000000 30 H 3.825040 4.868433 4.256088 3.992364 0.000000 31 H 7.058532 4.775656 3.568899 2.544322 5.144411 32 H 4.707846 5.436543 3.510679 4.328298 2.789064 33 H 6.956360 6.814238 4.758501 5.004401 4.666646 34 H 7.748785 6.588650 4.748978 4.468805 5.485107 35 H 2.551145 5.782078 4.430652 6.094709 3.284829 36 H 2.688929 3.448598 3.357161 5.721425 5.685381 37 H 6.795600 3.014540 3.365255 2.121950 5.960867 38 H 5.429122 4.510282 4.732242 2.788885 2.418020 39 H 2.450211 4.608383 5.422117 6.822530 5.791756 40 H 4.345859 4.816054 6.143079 5.473123 4.197515 41 C 4.888213 5.464001 6.989183 6.426431 5.250762 42 Cl 6.358220 7.052995 8.496573 7.572676 6.082302 43 Cl 5.707458 5.094705 7.130905 6.406168 6.314227 44 Cl 4.226729 5.954157 7.212270 7.365476 5.703892 31 32 33 34 35 31 H 0.000000 32 H 4.018641 0.000000 33 H 3.476712 2.308171 0.000000 34 H 2.287151 3.501526 1.717703 0.000000 35 H 6.711903 3.171406 5.380872 6.617822 0.000000 36 H 6.908758 5.755943 7.603778 7.971515 4.480420 37 H 2.850539 5.746430 6.060808 5.101935 7.474375 38 H 4.509429 4.289663 5.401369 5.524240 5.569868 39 H 8.635800 7.012543 9.183670 9.743706 4.958964 40 H 7.797093 6.719364 8.627735 9.030960 5.892605 41 C 8.806894 7.746783 9.700334 10.101381 6.657330 42 Cl 9.916968 8.789890 10.648333 11.095742 7.791235 43 Cl 8.917427 8.576965 10.393992 10.533094 7.762342 44 Cl 9.588264 7.970330 10.126337 10.720968 6.188094 36 37 38 39 40 36 H 0.000000 37 H 5.970487 0.000000 38 H 6.685461 4.880978 0.000000 39 H 2.857720 7.583362 6.783960 0.000000 40 H 5.901232 6.994726 4.031636 4.323332 0.000000 41 C 6.320427 7.798319 5.099385 4.334696 1.099741 42 Cl 8.039378 9.102399 5.756359 5.959178 2.355880 43 Cl 6.415429 7.372119 5.698039 4.671871 2.359869 44 Cl 5.781480 8.649115 6.219089 3.261890 2.379862 41 42 43 44 41 C 0.000000 42 Cl 1.770910 0.000000 43 Cl 1.772816 2.911177 0.000000 44 Cl 1.774028 2.909012 2.909842 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.406172 -0.937481 0.235897 2 6 0 -0.188434 -0.887832 0.203629 3 6 0 -1.157154 2.373196 -0.684951 4 6 0 2.160930 -0.112155 0.686379 5 6 0 1.599637 0.938927 1.648459 6 6 0 0.171956 1.282928 1.186561 7 6 0 0.227105 1.948216 -0.203582 8 6 0 0.817179 0.885292 -1.137935 9 6 0 2.239430 0.536643 -0.694841 10 6 0 2.966593 -0.338918 -1.697818 11 6 0 1.205938 -1.305593 0.720312 12 7 0 4.185171 -0.858525 -1.071411 13 7 0 3.503409 -0.496362 1.099367 14 7 0 5.556344 -1.447821 0.680093 15 8 0 -0.658948 0.147647 1.119411 16 8 0 -0.014182 -0.249320 -1.117459 17 8 0 -1.005687 -1.863136 0.110457 18 8 0 1.655972 0.402593 2.954937 19 8 0 1.074146 3.081621 -0.192740 20 8 0 3.343061 0.430974 -2.803362 21 8 0 1.690405 -2.384795 -0.042612 22 8 0 -1.639047 3.460832 0.089193 23 1 0 -1.846025 1.532608 -0.666276 24 1 0 -1.067252 2.731591 -1.711598 25 1 0 2.213522 1.839461 1.585558 26 1 0 -0.272058 1.964817 1.916537 27 1 0 0.837142 1.261175 -2.162468 28 1 0 2.817107 1.459330 -0.614036 29 1 0 2.345023 -1.179718 -1.999242 30 1 0 1.073257 -1.612425 1.760325 31 1 0 4.869724 -1.253672 -1.692659 32 1 0 3.659202 -0.619774 2.086533 33 1 0 5.738127 -1.528625 1.662607 34 1 0 6.282013 -1.720818 0.044660 35 1 0 1.450220 1.093156 3.584560 36 1 0 0.543558 3.811455 0.140293 37 1 0 3.138092 -0.044828 -3.607265 38 1 0 0.885979 -2.850134 -0.308449 39 1 0 -2.141456 3.113849 0.826302 40 1 0 -2.727540 -1.099461 0.054470 41 6 0 -3.776264 -0.797048 -0.080278 42 17 0 -4.800920 -2.192274 0.293278 43 17 0 -3.996278 -0.300332 -1.767803 44 17 0 -4.150884 0.550993 1.010420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3023284 0.1074458 0.1006594 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3639192092 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3181254353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68982 LenP2D= 141637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002161 -0.000235 0.000093 Ang= 0.25 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2918 2450. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1277 375. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94073912 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68982 LenP2D= 141637. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013611 -0.000004055 -0.000023589 2 6 0.000031497 -0.000014683 0.000051044 3 6 -0.000002647 0.000003331 0.000005905 4 6 -0.000012744 0.000041702 0.000001120 5 6 -0.000018972 -0.000012506 -0.000001548 6 6 -0.000023599 -0.000000485 -0.000011072 7 6 0.000014399 -0.000031679 -0.000006536 8 6 -0.000014193 0.000007118 -0.000012680 9 6 0.000004665 0.000003552 -0.000017214 10 6 0.000021277 0.000010271 -0.000006289 11 6 0.000005762 -0.000016242 -0.000026678 12 7 0.000020418 -0.000044651 0.000064432 13 7 0.000041896 -0.000017514 0.000025621 14 7 -0.000027082 0.000046307 -0.000087026 15 8 -0.000031682 -0.000011488 -0.000013323 16 8 0.000011867 -0.000018250 0.000023769 17 8 -0.000013017 0.000045875 -0.000014599 18 8 -0.000001004 0.000021776 -0.000016466 19 8 -0.000000844 0.000038170 0.000031201 20 8 -0.000021643 -0.000008459 -0.000006912 21 8 0.000014478 0.000016205 0.000001450 22 8 -0.000004372 -0.000001656 -0.000000435 23 1 0.000004301 0.000015884 -0.000001775 24 1 0.000000061 -0.000002682 -0.000001647 25 1 0.000001957 0.000000207 0.000001323 26 1 0.000000841 0.000005555 -0.000000185 27 1 -0.000001826 -0.000003771 -0.000000432 28 1 -0.000002883 -0.000005571 -0.000005788 29 1 -0.000021792 -0.000030503 0.000001497 30 1 0.000005818 0.000006006 0.000001806 31 1 0.000005967 0.000015182 -0.000027131 32 1 -0.000010706 -0.000009962 0.000008689 33 1 0.000004061 -0.000008164 0.000013992 34 1 -0.000004185 -0.000015969 0.000023641 35 1 -0.000004232 -0.000006014 0.000011077 36 1 0.000015951 -0.000025866 -0.000020598 37 1 0.000018439 0.000001813 0.000000226 38 1 0.000001594 0.000014508 -0.000002479 39 1 -0.000001880 -0.000002855 0.000012792 40 1 0.000011499 0.000017798 -0.000070537 41 6 0.000048705 -0.000113292 0.000166709 42 17 0.000007921 0.000028242 0.000006239 43 17 -0.000021802 0.000036973 -0.000002563 44 17 -0.000038660 0.000029839 -0.000075033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166709 RMS 0.000028325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081935 RMS 0.000014621 Search for a local minimum. Step number 34 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.27D-06 DEPred=-6.11D-07 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 3.3956D-01 4.3248D-02 Trust test= 2.08D+00 RLast= 1.44D-02 DXMaxT set to 2.02D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 ITU= -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00156 0.00323 0.00813 0.00959 0.01051 Eigenvalues --- 0.01110 0.01224 0.01276 0.01359 0.01474 Eigenvalues --- 0.01514 0.01543 0.01666 0.01719 0.01810 Eigenvalues --- 0.01894 0.02024 0.02164 0.02498 0.02586 Eigenvalues --- 0.02637 0.02998 0.03240 0.03444 0.03613 Eigenvalues --- 0.03879 0.04301 0.04622 0.04815 0.04951 Eigenvalues --- 0.05116 0.05156 0.05412 0.05474 0.05589 Eigenvalues --- 0.05669 0.05751 0.05957 0.06004 0.06095 Eigenvalues --- 0.06314 0.06531 0.06633 0.06868 0.07195 Eigenvalues --- 0.07688 0.07784 0.08044 0.08766 0.09048 Eigenvalues --- 0.10046 0.10387 0.11088 0.11446 0.11848 Eigenvalues --- 0.12210 0.12769 0.13882 0.13911 0.14345 Eigenvalues --- 0.14397 0.15237 0.15503 0.15939 0.15992 Eigenvalues --- 0.15995 0.16011 0.16030 0.16103 0.16221 Eigenvalues --- 0.16450 0.17049 0.18025 0.19143 0.20636 Eigenvalues --- 0.22030 0.22256 0.22622 0.23398 0.24946 Eigenvalues --- 0.25084 0.25896 0.26529 0.26600 0.27111 Eigenvalues --- 0.27687 0.28326 0.28968 0.29365 0.29702 Eigenvalues --- 0.30244 0.30482 0.31444 0.32482 0.33752 Eigenvalues --- 0.34257 0.34400 0.34561 0.34583 0.34617 Eigenvalues --- 0.34746 0.34857 0.35291 0.35629 0.36939 Eigenvalues --- 0.38674 0.39469 0.42884 0.43371 0.43573 Eigenvalues --- 0.44376 0.44880 0.45840 0.46458 0.46780 Eigenvalues --- 0.47295 0.47305 0.53768 0.55066 0.55462 Eigenvalues --- 0.56156 0.56265 0.56299 0.58478 0.59212 Eigenvalues --- 0.74508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.25583063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.82199 -0.87217 0.23527 -0.35532 0.11460 RFO-DIIS coefs: 0.09459 0.18372 -0.09854 -0.17823 0.05409 Iteration 1 RMS(Cart)= 0.00119640 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50994 0.00000 -0.00001 -0.00001 -0.00001 2.50993 R2 2.50355 0.00003 0.00000 0.00003 0.00003 2.50358 R3 2.52167 0.00001 -0.00002 0.00003 0.00002 2.52169 R4 2.91885 -0.00002 -0.00005 -0.00009 -0.00014 2.91871 R5 2.75943 -0.00005 -0.00023 0.00000 -0.00023 2.75920 R6 2.79228 0.00002 -0.00012 0.00009 -0.00003 2.79225 R7 2.41101 0.00003 0.00005 0.00003 0.00008 2.41109 R8 2.88361 -0.00000 0.00003 -0.00006 -0.00004 2.88357 R9 2.68213 -0.00000 0.00009 -0.00000 0.00009 2.68221 R10 2.05406 0.00001 0.00006 -0.00005 0.00001 2.05407 R11 2.06191 0.00000 -0.00004 0.00004 -0.00000 2.06191 R12 2.89407 -0.00000 -0.00002 0.00001 -0.00001 2.89406 R13 2.88755 0.00003 0.00006 0.00000 0.00007 2.88762 R14 2.88915 0.00002 0.00005 0.00001 0.00006 2.88921 R15 2.75176 -0.00001 -0.00012 0.00006 -0.00007 2.75169 R16 2.90917 0.00000 0.00005 0.00002 0.00007 2.90924 R17 2.67095 0.00001 -0.00001 0.00003 0.00002 2.67097 R18 2.06298 0.00000 -0.00001 0.00001 -0.00000 2.06298 R19 2.91419 0.00001 0.00011 0.00001 0.00012 2.91431 R20 2.66161 -0.00002 0.00007 -0.00004 0.00002 2.66164 R21 2.06576 0.00000 -0.00002 0.00002 -0.00000 2.06576 R22 2.89752 0.00000 0.00005 -0.00004 0.00001 2.89753 R23 2.67395 -0.00000 -0.00007 0.00001 -0.00006 2.67388 R24 2.89115 -0.00000 0.00005 -0.00003 0.00001 2.89116 R25 2.65836 -0.00000 0.00001 -0.00001 0.00001 2.65836 R26 2.06262 0.00000 -0.00002 0.00002 0.00000 2.06262 R27 2.86674 -0.00000 0.00006 -0.00004 0.00002 2.86676 R28 2.06283 -0.00000 -0.00002 0.00001 -0.00001 2.06281 R29 2.76915 -0.00001 0.00015 -0.00009 0.00006 2.76921 R30 2.64338 0.00001 -0.00016 0.00009 -0.00007 2.64331 R31 2.05638 -0.00002 -0.00002 -0.00001 -0.00003 2.05635 R32 2.66005 -0.00001 -0.00001 -0.00002 -0.00003 2.66001 R33 2.06437 0.00001 -0.00005 0.00004 -0.00001 2.06436 R34 1.89981 -0.00001 0.00004 -0.00003 0.00001 1.89982 R35 1.90291 0.00000 -0.00003 0.00001 -0.00001 1.90289 R36 1.89436 0.00001 0.00001 0.00001 0.00002 1.89437 R37 1.89435 0.00000 -0.00000 0.00001 0.00001 1.89436 R38 3.56108 -0.00001 -0.00123 0.00004 -0.00119 3.55988 R39 1.80826 0.00001 0.00001 0.00001 0.00001 1.80827 R40 1.81757 0.00000 0.00003 -0.00001 0.00002 1.81759 R41 1.80729 -0.00001 -0.00000 -0.00000 -0.00001 1.80729 R42 1.82660 0.00001 -0.00015 0.00010 -0.00006 1.82655 R43 1.80876 -0.00000 -0.00003 0.00002 -0.00001 1.80874 R44 2.07821 -0.00004 0.00014 -0.00009 0.00005 2.07826 R45 3.34653 0.00002 0.00133 -0.00051 0.00082 3.34736 R46 3.35014 -0.00003 -0.00020 -0.00005 -0.00025 3.34989 R47 3.35243 -0.00008 -0.00042 -0.00003 -0.00045 3.35198 A1 2.10405 0.00000 0.00003 -0.00001 0.00002 2.10406 A2 2.08724 0.00001 0.00008 -0.00003 0.00005 2.08729 A3 2.09177 -0.00001 -0.00011 0.00004 -0.00007 2.09170 A4 1.84719 0.00001 0.00016 -0.00010 0.00006 1.84725 A5 1.88546 0.00000 0.00004 -0.00001 0.00003 1.88549 A6 1.97788 -0.00001 0.00022 -0.00038 -0.00016 1.97772 A7 1.86741 -0.00000 -0.00007 0.00005 -0.00002 1.86739 A8 1.96219 -0.00001 -0.00021 0.00021 0.00000 1.96219 A9 1.91833 0.00002 -0.00015 0.00024 0.00009 1.91842 A10 1.92768 -0.00001 -0.00008 0.00002 -0.00006 1.92763 A11 1.93277 0.00000 0.00024 -0.00021 0.00003 1.93279 A12 1.88973 0.00001 0.00024 -0.00009 0.00014 1.88987 A13 1.94773 0.00001 0.00004 -0.00001 0.00003 1.94776 A14 1.86447 0.00000 -0.00024 0.00020 -0.00003 1.86444 A15 1.89906 0.00000 -0.00021 0.00010 -0.00011 1.89895 A16 1.87053 0.00000 0.00005 -0.00017 -0.00013 1.87041 A17 1.86802 -0.00001 -0.00004 -0.00003 -0.00007 1.86795 A18 1.91857 0.00000 0.00017 -0.00006 0.00011 1.91868 A19 1.96448 0.00001 0.00002 0.00010 0.00011 1.96459 A20 1.89761 -0.00001 0.00002 -0.00001 0.00001 1.89763 A21 1.94294 0.00000 -0.00020 0.00016 -0.00004 1.94290 A22 1.88049 -0.00000 -0.00001 -0.00001 -0.00001 1.88048 A23 1.88141 -0.00000 0.00008 -0.00001 0.00007 1.88148 A24 1.90060 0.00000 0.00010 -0.00002 0.00008 1.90068 A25 1.98133 -0.00000 0.00001 -0.00004 -0.00002 1.98130 A26 1.89640 -0.00000 -0.00017 0.00008 -0.00010 1.89630 A27 1.92183 0.00000 -0.00000 -0.00001 -0.00001 1.92182 A28 1.91103 0.00001 -0.00005 0.00014 0.00009 1.91112 A29 1.96199 -0.00001 0.00010 -0.00008 0.00002 1.96200 A30 1.89201 0.00000 -0.00007 0.00003 -0.00004 1.89197 A31 1.90271 0.00000 -0.00008 0.00001 -0.00006 1.90265 A32 1.92557 -0.00000 0.00007 -0.00002 0.00005 1.92562 A33 1.87026 -0.00000 0.00003 -0.00008 -0.00005 1.87021 A34 1.95204 0.00000 0.00003 -0.00003 -0.00000 1.95204 A35 1.92831 0.00000 -0.00006 -0.00002 -0.00008 1.92822 A36 1.89903 -0.00001 0.00007 -0.00007 -0.00001 1.89902 A37 1.83798 -0.00001 -0.00006 -0.00003 -0.00009 1.83789 A38 1.93913 0.00000 0.00001 0.00004 0.00004 1.93917 A39 1.90664 0.00001 0.00001 0.00013 0.00014 1.90679 A40 1.91691 0.00001 0.00000 -0.00000 -0.00000 1.91691 A41 1.89950 -0.00001 0.00003 -0.00013 -0.00010 1.89940 A42 1.91803 -0.00000 0.00001 -0.00001 0.00000 1.91803 A43 1.94053 0.00000 -0.00003 0.00015 0.00011 1.94065 A44 1.91063 -0.00000 0.00001 -0.00001 0.00001 1.91063 A45 1.87783 0.00001 -0.00003 0.00000 -0.00002 1.87780 A46 1.88682 -0.00001 -0.00005 0.00004 -0.00001 1.88682 A47 1.95756 0.00002 0.00001 0.00020 0.00021 1.95778 A48 1.89565 0.00000 0.00006 -0.00010 -0.00004 1.89561 A49 1.96671 -0.00000 -0.00007 0.00010 0.00003 1.96673 A50 1.89734 0.00001 -0.00009 -0.00003 -0.00011 1.89723 A51 1.85785 -0.00002 0.00014 -0.00023 -0.00009 1.85775 A52 1.89720 -0.00001 0.00001 0.00004 0.00005 1.89725 A53 1.91121 0.00000 0.00017 -0.00008 0.00009 1.91131 A54 1.93402 0.00002 -0.00008 0.00020 0.00012 1.93414 A55 1.88515 0.00001 -0.00013 0.00006 -0.00006 1.88509 A56 1.89592 -0.00001 0.00014 -0.00017 -0.00003 1.89589 A57 1.93914 -0.00001 -0.00012 -0.00005 -0.00017 1.93897 A58 1.92339 -0.00001 -0.00005 0.00007 0.00003 1.92342 A59 1.91427 -0.00001 0.00035 -0.00028 0.00008 1.91435 A60 1.85958 0.00000 -0.00007 -0.00004 -0.00011 1.85947 A61 1.95137 0.00002 -0.00023 0.00029 0.00007 1.95144 A62 1.89257 -0.00001 0.00011 -0.00012 -0.00001 1.89256 A63 1.92032 -0.00001 -0.00012 0.00006 -0.00006 1.92026 A64 2.18976 0.00001 -0.00008 0.00006 -0.00002 2.18975 A65 2.06186 0.00000 0.00005 -0.00004 0.00001 2.06187 A66 2.02802 -0.00001 -0.00006 -0.00007 -0.00012 2.02789 A67 2.13084 -0.00000 -0.00004 0.00003 -0.00001 2.13084 A68 2.08600 -0.00001 -0.00015 -0.00003 -0.00018 2.08582 A69 2.04093 0.00001 0.00009 -0.00004 0.00005 2.04098 A70 2.10992 -0.00001 -0.00005 -0.00006 -0.00010 2.10982 A71 2.11425 0.00001 -0.00011 0.00009 -0.00000 2.11425 A72 2.05788 -0.00000 0.00005 -0.00007 -0.00001 2.05787 A73 1.99478 0.00001 -0.00000 -0.00001 -0.00001 1.99477 A74 2.01666 0.00000 0.00003 -0.00000 0.00003 2.01669 A75 1.85216 -0.00007 0.00151 -0.00065 0.00086 1.85302 A76 1.90265 -0.00001 -0.00002 -0.00003 -0.00006 1.90259 A77 1.85483 -0.00001 0.00013 -0.00019 -0.00006 1.85476 A78 1.91011 0.00000 0.00004 0.00000 0.00004 1.91015 A79 1.80465 -0.00000 0.00029 -0.00013 0.00016 1.80481 A80 1.89701 0.00001 -0.00005 0.00015 0.00009 1.89710 A81 1.88522 -0.00003 0.00015 -0.00049 -0.00034 1.88488 A82 1.88812 -0.00001 -0.00013 0.00011 -0.00001 1.88811 A83 1.91240 0.00006 -0.00042 0.00071 0.00028 1.91268 A84 1.92808 -0.00001 0.00003 -0.00025 -0.00020 1.92788 A85 1.92496 -0.00006 0.00037 -0.00057 -0.00020 1.92475 A86 1.92423 0.00005 -0.00002 0.00049 0.00047 1.92470 A87 3.25684 -0.00006 -0.00152 0.00031 -0.00122 3.25562 A88 3.02318 0.00001 -0.00154 0.00103 -0.00049 3.02269 D1 -0.03152 -0.00003 -0.00140 -0.00017 -0.00157 -0.03309 D2 -3.07900 -0.00000 -0.00036 0.00042 0.00006 -3.07894 D3 3.12734 -0.00002 -0.00126 -0.00032 -0.00158 3.12576 D4 0.07987 -0.00000 -0.00022 0.00027 0.00005 0.07991 D5 0.17643 0.00003 0.00134 0.00022 0.00156 0.17799 D6 3.07028 0.00002 0.00089 0.00002 0.00092 3.07120 D7 -2.98248 0.00002 0.00121 0.00037 0.00158 -2.98090 D8 -0.08863 0.00002 0.00075 0.00018 0.00093 -0.08770 D9 -3.12632 -0.00002 -0.00075 -0.00036 -0.00112 -3.12743 D10 0.06733 0.00002 0.00089 0.00065 0.00154 0.06887 D11 0.03242 -0.00001 -0.00062 -0.00051 -0.00113 0.03129 D12 -3.05711 0.00003 0.00103 0.00050 0.00152 -3.05559 D13 -1.07113 -0.00000 -0.00002 -0.00003 -0.00006 -1.07119 D14 3.05654 -0.00002 0.00006 -0.00026 -0.00021 3.05633 D15 0.97863 -0.00001 0.00005 -0.00016 -0.00011 0.97851 D16 0.92412 -0.00000 -0.00000 -0.00003 -0.00003 0.92409 D17 -1.23139 -0.00002 0.00007 -0.00026 -0.00019 -1.23158 D18 2.97388 -0.00001 0.00007 -0.00016 -0.00009 2.97379 D19 3.05396 0.00002 -0.00001 0.00001 -0.00000 3.05396 D20 0.89844 -0.00000 0.00006 -0.00022 -0.00016 0.89829 D21 -1.17947 0.00001 0.00006 -0.00012 -0.00006 -1.17953 D22 1.04148 0.00001 -0.00018 0.00017 -0.00001 1.04147 D23 -0.96617 0.00000 -0.00027 0.00020 -0.00007 -0.96623 D24 -3.07377 -0.00001 0.00008 -0.00025 -0.00017 -3.07394 D25 -1.02691 -0.00001 -0.00004 0.00006 0.00001 -1.02689 D26 0.95493 -0.00000 0.00013 -0.00004 0.00009 0.95501 D27 3.09020 -0.00001 -0.00025 0.00039 0.00013 3.09033 D28 2.81123 0.00000 0.00083 0.00018 0.00101 2.81224 D29 0.71750 0.00001 0.00062 0.00043 0.00104 0.71855 D30 -1.36056 0.00001 0.00093 0.00007 0.00101 -1.35956 D31 1.21468 0.00001 0.00078 0.00019 0.00097 1.21565 D32 -3.02715 0.00000 0.00068 0.00012 0.00080 -3.02635 D33 -0.93406 0.00001 0.00070 0.00022 0.00092 -0.93313 D34 -0.95198 0.00001 0.00062 0.00034 0.00095 -0.95102 D35 1.08938 0.00000 0.00052 0.00026 0.00079 1.09016 D36 -3.10071 0.00001 0.00055 0.00036 0.00091 -3.09981 D37 -3.03266 0.00000 0.00059 0.00040 0.00098 -3.03168 D38 -0.99131 -0.00000 0.00049 0.00032 0.00081 -0.99050 D39 1.10178 0.00001 0.00051 0.00042 0.00094 1.10272 D40 -1.59368 0.00000 -0.00006 0.00013 0.00006 -1.59362 D41 0.56435 0.00000 0.00021 -0.00013 0.00008 0.56443 D42 2.63805 0.00001 -0.00017 0.00011 -0.00006 2.63799 D43 1.10532 0.00000 0.00001 0.00005 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0.00001 1.09944 D62 -3.04998 0.00000 0.00031 -0.00013 0.00017 -3.04981 D63 -0.92980 0.00000 0.00008 0.00005 0.00013 -0.92967 D64 -0.95118 0.00000 -0.00000 0.00014 0.00014 -0.95104 D65 1.18259 0.00000 0.00027 0.00004 0.00031 1.18290 D66 -2.98041 0.00000 0.00004 0.00022 0.00026 -2.98014 D67 -3.08684 0.00000 0.00011 -0.00004 0.00008 -3.08676 D68 -0.95306 0.00000 0.00038 -0.00014 0.00024 -0.95282 D69 1.16712 0.00001 0.00015 0.00004 0.00020 1.16732 D70 -2.66203 -0.00000 -0.00078 0.00033 -0.00046 -2.66249 D71 0.72126 0.00001 -0.00031 0.00052 0.00021 0.72147 D72 -0.61942 -0.00000 -0.00062 0.00008 -0.00054 -0.61996 D73 2.76388 0.00000 -0.00014 0.00027 0.00012 2.76400 D74 1.55437 0.00001 -0.00072 0.00030 -0.00042 1.55395 D75 -1.34552 0.00001 -0.00025 0.00049 0.00025 -1.34528 D76 -1.12760 -0.00000 -0.00004 0.00004 -0.00001 -1.12761 D77 0.98995 0.00000 -0.00011 0.00009 -0.00001 0.98994 D78 3.05407 -0.00001 -0.00006 -0.00004 -0.00009 3.05398 D79 3.07354 0.00000 -0.00015 0.00007 -0.00007 3.07347 D80 -1.09209 0.00000 -0.00021 0.00013 -0.00008 -1.09217 D81 0.97203 -0.00000 -0.00016 0.00000 -0.00016 0.97187 D82 0.92900 0.00000 -0.00003 0.00006 0.00003 0.92903 D83 3.04656 0.00000 -0.00009 0.00011 0.00003 3.04658 D84 -1.17251 -0.00000 -0.00004 -0.00002 -0.00006 -1.17256 D85 2.97598 -0.00000 -0.00018 -0.00026 -0.00044 2.97554 D86 -1.22568 -0.00001 -0.00013 -0.00030 -0.00043 -1.22611 D87 0.90479 -0.00001 -0.00035 -0.00023 -0.00058 0.90422 D88 -3.09383 -0.00001 -0.00000 -0.00025 -0.00026 -3.09409 D89 1.09426 -0.00001 0.00009 -0.00019 -0.00010 1.09416 D90 -0.96798 -0.00001 0.00011 -0.00034 -0.00024 -0.96822 D91 1.03639 -0.00000 -0.00005 -0.00025 -0.00029 1.03610 D92 -1.05870 -0.00001 0.00005 -0.00018 -0.00014 -1.05884 D93 -3.12095 -0.00001 0.00006 -0.00034 -0.00028 -3.12122 D94 -1.01290 0.00000 -0.00008 -0.00014 -0.00022 -1.01312 D95 -3.10800 0.00000 0.00001 -0.00008 -0.00006 -3.10806 D96 1.11294 -0.00000 0.00003 -0.00023 -0.00020 1.11274 D97 -1.04079 -0.00000 0.00027 -0.00022 0.00005 -1.04074 D98 1.08151 0.00001 0.00022 -0.00009 0.00013 1.08164 D99 -3.11768 0.00000 0.00028 -0.00016 0.00012 -3.11756 D100 3.07762 0.00000 -0.00007 0.00021 0.00013 3.07776 D101 -1.07748 0.00001 -0.00009 0.00030 0.00021 -1.07727 D102 0.97473 0.00000 -0.00010 0.00022 0.00013 0.97486 D103 -1.09486 0.00000 -0.00011 0.00014 0.00003 -1.09483 D104 1.03323 0.00001 -0.00013 0.00024 0.00011 1.03333 D105 3.08543 0.00000 -0.00013 0.00016 0.00002 3.08546 D106 0.98911 0.00000 -0.00013 0.00023 0.00010 0.98921 D107 3.11720 0.00001 -0.00015 0.00033 0.00018 3.11738 D108 -1.11378 0.00000 -0.00015 0.00025 0.00009 -1.11369 D109 0.70363 -0.00002 -0.00177 -0.00041 -0.00218 0.70146 D110 -1.45283 -0.00002 -0.00185 -0.00034 -0.00219 -1.45502 D111 2.81011 -0.00002 -0.00179 -0.00040 -0.00219 2.80792 D112 1.12974 0.00000 0.00002 0.00019 0.00021 1.12995 D113 -2.98004 0.00002 -0.00005 0.00054 0.00050 -2.97954 D114 -0.92500 0.00000 0.00003 0.00030 0.00032 -0.92468 D115 -0.97369 0.00001 -0.00000 0.00026 0.00026 -0.97343 D116 1.19971 0.00002 -0.00007 0.00062 0.00055 1.20026 D117 -3.02843 0.00001 0.00001 0.00037 0.00038 -3.02806 D118 -3.04607 0.00000 0.00004 0.00017 0.00022 -3.04586 D119 -0.87267 0.00002 -0.00002 0.00053 0.00050 -0.87217 D120 1.18237 0.00000 0.00005 0.00028 0.00033 1.18270 D121 -1.04328 -0.00000 0.00003 -0.00014 -0.00011 -1.04339 D122 1.07039 0.00000 0.00003 -0.00014 -0.00011 1.07029 D123 -3.12082 0.00001 0.00001 -0.00006 -0.00004 -3.12086 D124 -0.79361 0.00001 0.00008 0.00034 0.00042 -0.79319 D125 -2.84942 0.00000 0.00013 0.00029 0.00042 -2.84900 D126 1.28863 0.00000 0.00021 0.00028 0.00049 1.28912 D127 -2.92767 0.00001 0.00019 0.00007 0.00025 -2.92742 D128 1.29971 0.00000 0.00023 0.00002 0.00025 1.29995 D129 -0.84543 0.00000 0.00032 -0.00000 0.00032 -0.84511 D130 1.27734 0.00001 0.00024 0.00019 0.00044 1.27778 D131 -0.77847 0.00000 0.00029 0.00014 0.00043 -0.77804 D132 -2.92360 0.00000 0.00037 0.00012 0.00050 -2.92311 D133 0.35743 0.00001 0.00067 -0.00014 0.00052 0.35795 D134 -2.87665 -0.00001 -0.00035 -0.00073 -0.00108 -2.87773 D135 2.42970 0.00001 0.00081 -0.00018 0.00062 2.43033 D136 -0.80438 -0.00001 -0.00020 -0.00077 -0.00097 -0.80535 D137 -1.74848 -0.00001 0.00067 -0.00030 0.00037 -1.74811 D138 1.30062 -0.00002 -0.00034 -0.00089 -0.00123 1.29939 D139 -2.35699 0.00000 0.00072 0.00016 0.00088 -2.35610 D140 1.86287 0.00001 0.00068 0.00013 0.00081 1.86368 D141 -0.21489 0.00002 0.00066 0.00033 0.00098 -0.21391 D142 -0.52824 -0.00000 -0.00026 -0.00013 -0.00039 -0.52862 D143 -2.66723 -0.00001 -0.00030 -0.00022 -0.00052 -2.66775 D144 1.51187 -0.00001 -0.00020 -0.00031 -0.00051 1.51136 D145 -2.85018 0.00002 -0.00056 0.00042 -0.00017 -2.85036 D146 1.39829 0.00004 -0.00060 0.00071 0.00013 1.39842 D147 -0.73827 -0.00004 0.00063 -0.00062 0.00001 -0.73827 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007933 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-4.145160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093098 -0.146571 0.667881 2 6 0 0.739965 1.296462 -1.414620 3 6 0 3.344231 -0.780855 -0.290857 4 6 0 -0.759578 0.512132 0.453634 5 6 0 0.318503 0.911115 1.465540 6 6 0 1.681673 0.831921 0.754513 7 6 0 1.972391 -0.630381 0.360178 8 6 0 0.864445 -1.010636 -0.629208 9 6 0 -0.497222 -0.942202 0.064975 10 6 0 -1.615553 -1.519044 -0.782345 11 6 0 -0.635395 1.468058 -0.733099 12 7 0 -2.899557 -1.150506 -0.179919 13 7 0 -2.075959 0.601204 1.069693 14 7 0 -4.320216 0.096359 1.132474 15 8 0 1.732892 1.637334 -0.399826 16 8 0 0.918715 -0.136041 -1.729694 17 8 0 0.868588 1.994096 -2.475123 18 8 0 0.005639 2.204134 1.942992 19 8 0 1.905692 -1.484646 1.486184 20 8 0 -1.525190 -2.914891 -0.787710 21 8 0 -1.660464 1.266464 -1.676489 22 8 0 4.372303 -0.576372 0.666147 23 1 0 3.445008 -0.105758 -1.136778 24 1 0 3.443526 -1.807577 -0.646546 25 1 0 0.312438 0.195048 2.289545 26 1 0 2.449956 1.200550 1.439230 27 1 0 1.031678 -2.022289 -1.003302 28 1 0 -0.456959 -1.544092 0.974748 29 1 0 -1.579184 -1.120329 -1.794186 30 1 0 -0.670072 2.492851 -0.356320 31 1 0 -3.703856 -1.659550 -0.503475 32 1 0 -2.248654 1.395423 1.664148 33 1 0 -4.490354 0.856368 1.763634 34 1 0 -5.090517 -0.501261 0.899244 35 1 0 0.578636 2.411023 2.680908 36 1 0 2.763054 -1.428164 1.918446 37 1 0 -1.641778 -3.238032 -1.680256 38 1 0 -1.261684 1.559368 -2.506811 39 1 0 4.613653 0.349842 0.664009 40 1 0 2.719766 2.113681 -2.803112 41 6 0 3.754027 2.189810 -3.169167 42 17 0 3.832322 3.541823 -4.310916 43 17 0 4.166908 0.668813 -3.980649 44 17 0 4.848934 2.474600 -1.803000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.594728 0.000000 3 C 6.539166 3.515720 0.000000 4 C 2.434154 2.520750 4.366615 0.000000 5 C 3.659779 2.936230 3.886222 1.531470 0.000000 6 C 4.874771 2.409927 2.541248 2.480424 1.539501 7 C 5.097837 2.895083 1.525920 2.962723 2.516621 8 C 4.253374 2.440301 2.513289 2.475646 2.894676 9 C 2.781205 2.954903 3.861270 1.528063 2.462067 10 C 2.483944 3.724958 5.038446 2.527057 3.833958 11 C 3.257311 1.544517 4.592451 1.528905 2.460513 12 N 1.328198 4.556123 6.255704 2.783031 4.160977 13 N 1.324837 3.818983 5.756704 1.456132 2.446669 14 N 1.334422 5.790801 7.844688 3.648539 4.721492 15 O 5.254759 1.460104 2.907907 2.864765 2.451016 16 O 4.673662 1.477595 2.892951 2.829084 3.415598 17 O 5.491438 1.275893 4.312792 3.663982 4.123623 18 O 4.093152 3.554808 5.004641 2.380465 1.413415 19 O 5.239081 4.184274 2.392194 3.486681 2.873894 20 O 3.498668 4.822804 5.339685 3.724458 4.807771 21 O 3.089528 2.414857 5.581976 2.432702 3.730273 22 O 7.477764 4.585954 1.419367 5.250353 4.391462 23 H 6.782720 3.059522 1.086966 4.537593 4.192985 24 H 6.871253 4.187390 1.091116 4.925194 4.649512 25 H 3.787370 3.888024 4.099101 2.149495 1.091683 26 H 5.756315 3.328322 2.778289 3.427306 2.151175 27 H 4.829591 3.356842 2.719676 3.428492 3.899828 28 H 2.999411 3.900058 4.078397 2.142708 2.621118 29 H 3.049905 3.370965 5.158997 2.896443 4.284134 30 H 3.726472 2.130622 5.180353 2.141795 2.607364 31 H 2.008534 5.414401 7.105831 3.781671 5.163789 32 H 2.020737 4.291906 6.311782 2.112556 2.619981 33 H 2.039334 6.136059 8.263301 3.969040 4.818398 34 H 2.041817 6.525358 8.522880 4.470187 5.618986 35 H 4.906648 4.247544 5.164105 3.218284 1.947951 36 H 6.123798 4.756658 2.374404 4.280111 3.413674 37 H 4.144540 5.128830 5.729611 4.404032 5.563647 38 H 4.042644 2.295343 5.621525 3.180102 4.323979 39 H 7.722724 4.496916 1.949790 5.379797 4.405201 40 H 7.137641 2.552522 3.883261 5.027642 5.043175 41 C 8.189306 3.600149 4.156615 6.025938 5.909179 42 Cl 9.292691 4.795086 5.923230 7.277741 7.254998 43 Cl 8.659178 4.326937 4.048814 6.630059 6.673073 44 Cl 8.720761 4.292141 3.892132 6.356028 5.801090 6 7 8 9 10 6 C 0.000000 7 C 1.542188 0.000000 8 C 2.444906 1.533305 0.000000 9 C 2.893192 2.506665 1.529937 0.000000 10 C 4.331359 3.868905 2.536201 1.517024 0.000000 11 C 2.826033 3.521257 2.899007 2.542709 3.144187 12 N 5.078469 4.929312 3.793301 2.423752 1.465402 13 N 3.777879 4.290612 3.759025 2.425690 2.852625 14 N 6.058596 6.381340 5.586562 4.102859 3.686633 15 O 1.408478 2.403642 2.796169 3.441432 4.617480 16 O 2.773146 2.392106 1.406745 2.423965 3.038532 17 O 3.527365 4.018108 3.526448 4.115748 4.623700 18 O 2.470737 3.795772 4.205770 3.698547 4.890581 19 O 2.439675 1.414959 2.404946 2.843954 4.188863 20 O 5.167304 4.332403 3.059684 2.382287 1.398780 21 O 4.155536 4.576426 3.557689 3.043688 2.925844 22 O 3.038188 2.419940 3.764518 4.920113 6.232269 23 H 2.750559 2.164419 2.781320 4.205357 5.266145 24 H 3.469012 2.136240 2.699458 4.096905 5.069119 25 H 2.153308 2.675674 3.205854 2.626328 4.011454 26 H 1.093152 2.178239 3.417839 3.894331 5.372145 27 H 3.414517 2.163661 1.091492 2.155305 2.703684 28 H 3.204323 2.667265 2.145543 1.091595 2.104838 29 H 4.576062 4.182705 2.709341 2.158437 1.088172 30 H 3.085991 4.153379 3.834532 3.465106 4.143758 31 H 6.065797 5.833084 4.615871 3.334700 2.111521 32 H 4.073383 4.860190 4.554117 3.330069 3.857494 33 H 6.254026 6.778435 6.155100 4.697382 4.515426 34 H 6.903686 7.084627 6.169052 4.689221 3.992368 35 H 2.724198 4.071668 4.769309 4.386878 5.679262 36 H 2.762627 1.920885 3.204619 3.781654 5.145360 37 H 5.791196 4.901576 3.513851 3.102689 1.939550 38 H 4.452950 4.844984 3.827628 3.668288 3.546212 39 H 2.972726 2.833622 4.192837 5.305588 6.662409 40 H 3.921382 4.253804 4.234316 5.283309 6.006261 41 C 4.640450 4.856334 5.004392 6.192115 6.948734 42 Cl 6.134120 6.533433 6.564157 7.615763 8.230585 43 Cl 5.350210 5.034539 4.995895 6.380952 6.960798 44 Cl 4.389853 4.753393 5.422252 6.614019 7.666845 11 12 13 14 15 11 C 0.000000 12 N 3.505611 0.000000 13 N 2.465101 2.303981 0.000000 14 N 4.351991 2.301157 2.301196 0.000000 15 O 2.397605 5.411098 4.211935 6.431382 0.000000 16 O 2.445730 4.243835 4.165113 5.974313 2.361417 17 O 2.360790 5.418062 4.814170 6.598474 2.276216 18 O 2.848542 4.919403 2.768589 4.879824 2.965377 19 O 4.483392 5.096858 4.514175 6.433243 3.651528 20 O 4.472691 2.317617 4.014500 4.535075 5.611444 21 O 1.407619 3.101099 2.855999 4.041498 3.644486 22 O 5.587005 7.343392 6.567314 8.730975 3.606006 23 H 4.391987 6.500814 5.987436 8.092532 2.552021 24 H 5.232100 6.394074 6.261982 8.189358 3.854160 25 H 3.413988 4.269154 2.712460 4.775985 3.366095 26 H 3.782851 6.063529 4.580358 6.866481 2.021655 27 H 3.877457 4.110057 4.564804 6.139461 3.774748 28 H 3.467222 2.730284 2.689325 4.200085 4.099557 29 H 2.952354 2.085702 3.378205 4.190338 4.529767 30 H 1.092413 4.275017 2.754699 4.613376 2.551086 31 H 4.387495 1.005342 3.199362 2.477791 6.359121 32 H 2.890445 3.210297 1.006968 2.502322 4.491238 33 H 4.633416 3.214899 2.525067 1.002459 6.634701 34 H 5.137205 2.527137 3.214350 1.002452 7.267743 35 H 3.744128 5.741659 3.594208 5.635075 3.379619 36 H 5.193096 6.045278 5.315520 7.287979 3.979056 37 H 4.904814 2.861955 4.742412 5.118950 6.066061 38 H 1.883250 3.929435 3.791109 4.973873 3.662369 39 H 5.545704 7.707891 6.706614 8.949734 3.329890 40 H 3.994858 7.008055 6.347061 8.313830 2.641327 41 C 5.071724 8.022686 7.381080 9.385098 3.472674 42 Cl 6.087838 9.187016 8.515045 10.390650 4.830250 43 Cl 5.852135 8.227416 8.030188 9.924868 4.436751 44 Cl 5.677648 8.707175 7.727621 9.916974 3.518470 16 17 18 19 20 16 O 0.000000 17 O 2.257357 0.000000 18 O 4.449578 4.506499 0.000000 19 O 3.624187 5.373006 4.174443 0.000000 20 O 3.818640 5.716266 6.000382 4.357424 0.000000 21 O 2.936327 2.750158 4.093381 5.503506 4.276910 22 O 4.226253 5.361987 5.331913 2.753470 6.508671 23 H 2.595115 3.583085 5.162349 3.339276 5.719786 24 H 3.215885 4.942340 5.883757 2.649105 5.092564 25 H 4.078170 5.123274 2.061711 2.450555 4.745323 26 H 3.764738 4.295649 2.689915 2.740202 6.139861 27 H 2.024436 4.280679 5.253195 2.692676 2.716761 28 H 3.345009 5.116391 3.898806 2.418102 2.475170 29 H 2.685606 4.019317 5.246925 4.799783 2.058242 30 H 3.364739 2.665625 2.413872 5.084276 5.491903 31 H 5.019248 6.176065 5.888430 5.954524 2.530465 32 H 4.888330 5.216242 2.411142 5.058167 5.011368 33 H 6.515077 6.926741 4.697084 6.816650 5.433594 34 H 6.569290 7.288628 5.863393 7.089322 4.624173 35 H 5.104566 5.180980 0.956896 4.285403 6.694980 36 H 4.287200 5.882542 4.560430 0.961826 5.284190 37 H 4.022551 5.857382 6.742335 5.068062 0.956375 38 H 2.869227 2.174409 4.671464 5.936523 4.800389 39 H 4.429274 5.155893 5.129131 3.372592 7.102913 40 H 3.075266 1.883809 5.468104 5.657626 6.882444 41 C 3.939627 2.974182 6.339147 6.212107 7.720068 42 Cl 5.355231 3.814356 7.452803 7.910984 9.099729 43 Cl 4.033032 3.860298 7.400195 6.295772 7.445655 44 Cl 4.718839 4.065192 6.128875 5.929337 8.408739 21 22 23 24 25 21 O 0.000000 22 O 6.728913 0.000000 23 H 5.314144 2.081320 0.000000 24 H 6.046588 2.025254 1.771022 0.000000 25 H 4.557378 4.439935 4.652222 4.736544 0.000000 26 H 5.158255 2.729566 3.054896 3.792950 2.510588 27 H 4.303105 4.004686 3.084651 2.447527 4.034443 28 H 4.046815 4.934925 4.663978 4.232233 2.311984 29 H 2.391076 6.462919 5.167596 5.197788 4.688850 30 H 2.056149 5.990919 4.929074 5.958154 3.639482 31 H 3.756724 8.231989 7.343133 7.150346 5.231740 32 H 3.394475 6.980047 6.520470 6.928162 2.896759 33 H 4.473355 9.044551 8.503414 8.709306 4.876549 34 H 4.639453 9.465989 8.783906 8.770736 5.622251 35 H 5.030954 5.232180 5.396759 6.089017 2.265959 36 H 6.304925 2.209861 3.398266 2.680705 2.962777 37 H 4.504537 6.982780 5.998492 5.382850 5.600386 38 H 0.966567 6.809615 5.177121 6.077492 5.229173 39 H 6.758896 0.957146 2.194571 2.782303 4.600737 40 H 4.601463 4.690738 2.868545 4.533307 5.950759 41 C 5.691868 4.769031 3.081514 4.736996 6.754343 42 Cl 6.502934 6.482458 4.850774 6.495757 8.194911 43 Cl 6.294807 4.815120 3.034583 4.215688 7.375413 44 Cl 6.621772 3.953770 3.012160 4.652913 6.521126 26 27 28 29 30 26 H 0.000000 27 H 4.285343 0.000000 28 H 4.024792 2.521387 0.000000 29 H 5.663517 2.873261 3.017608 0.000000 30 H 3.824737 4.868371 4.256063 3.993622 0.000000 31 H 7.058589 4.775635 3.569428 2.543802 5.144700 32 H 4.708025 5.436600 3.510868 4.328658 2.789008 33 H 6.956407 6.814355 4.759498 5.004031 4.665494 34 H 7.748966 6.588967 4.750059 4.468476 5.484660 35 H 2.551244 5.782120 4.430166 6.095335 3.284924 36 H 2.690318 3.447790 3.357452 5.721313 5.686411 37 H 6.795181 3.013912 3.364859 2.121689 5.961547 38 H 5.429204 4.510911 4.732895 2.790952 2.417852 39 H 2.450767 4.608414 5.421683 6.823149 5.792349 40 H 4.347881 4.816140 6.143541 5.473365 4.197804 41 C 4.890456 5.462961 6.989024 6.425787 5.251342 42 Cl 6.360556 7.052891 8.497217 7.573242 6.083643 43 Cl 5.710145 5.092769 7.129729 6.403063 6.313418 44 Cl 4.229699 5.952561 7.212369 7.365073 5.705492 31 32 33 34 35 31 H 0.000000 32 H 4.018590 0.000000 33 H 3.476810 2.307746 0.000000 34 H 2.287375 3.501239 1.717709 0.000000 35 H 6.711900 3.171564 5.380799 6.617781 0.000000 36 H 6.909425 5.757996 7.606245 7.973487 4.482453 37 H 2.851067 5.746498 6.061260 5.102699 7.474077 38 H 4.509877 4.289276 5.399557 5.523347 5.569966 39 H 8.636066 7.013186 9.184154 9.744262 4.959608 40 H 7.796699 6.719934 8.626809 9.030276 5.894686 41 C 8.805879 7.747527 9.699505 10.100485 6.659987 42 Cl 9.916898 8.791286 10.647946 11.095466 7.794279 43 Cl 8.914086 8.576196 10.391349 10.530068 7.764492 44 Cl 9.588023 7.972547 10.127282 10.721500 6.192328 36 37 38 39 40 36 H 0.000000 37 H 5.968988 0.000000 38 H 6.686311 4.882899 0.000000 39 H 2.856508 7.582800 6.785031 0.000000 40 H 5.902511 6.994619 4.030757 4.326530 0.000000 41 C 6.321041 7.796989 5.098385 4.337935 1.099767 42 Cl 8.040463 9.102339 5.756199 5.962307 2.356023 43 Cl 6.416185 7.368587 5.695164 4.676983 2.359758 44 Cl 5.782008 8.647461 6.218734 3.264366 2.379883 41 42 43 44 41 C 0.000000 42 Cl 1.771344 0.000000 43 Cl 1.772683 2.911222 0.000000 44 Cl 1.773792 2.908970 2.910014 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405726 -0.938691 0.235173 2 6 0 -0.188617 -0.886990 0.205647 3 6 0 -1.157110 2.373238 -0.684984 4 6 0 2.161270 -0.111705 0.686418 5 6 0 1.600840 0.940250 1.648035 6 6 0 0.172966 1.284322 1.186674 7 6 0 0.227383 1.948605 -0.204049 8 6 0 0.816745 0.884812 -1.137870 9 6 0 2.239178 0.536249 -0.695270 10 6 0 2.965902 -0.339698 -1.698242 11 6 0 1.205849 -1.304796 0.721822 12 7 0 4.184585 -0.859451 -1.072086 13 7 0 3.503819 -0.496147 1.098835 14 7 0 5.555182 -1.450790 0.679228 15 8 0 -0.658320 0.149228 1.120816 16 8 0 -0.014962 -0.249524 -1.116007 17 8 0 -1.006130 -1.862251 0.113773 18 8 0 1.657734 0.404953 2.954926 19 8 0 1.074430 3.081977 -0.194562 20 8 0 3.342266 0.429732 -2.804095 21 8 0 1.689511 -2.384875 -0.040340 22 8 0 -1.637982 3.462314 0.087854 23 1 0 -1.846253 1.532909 -0.664417 24 1 0 -1.068078 2.729957 -1.712290 25 1 0 2.214853 1.840625 1.584118 26 1 0 -0.270440 1.966805 1.916462 27 1 0 0.836210 1.259860 -2.162719 28 1 0 2.816880 1.458981 -0.615242 29 1 0 2.344160 -1.180438 -1.999424 30 1 0 1.073559 -1.610690 1.762155 31 1 0 4.868372 -1.255724 -1.693468 32 1 0 3.660167 -0.619138 2.085958 33 1 0 5.737290 -1.530893 1.661747 34 1 0 6.280845 -1.723741 0.043761 35 1 0 1.452915 1.096221 3.584089 36 1 0 0.543419 3.812491 0.136325 37 1 0 3.136275 -0.045910 -3.607827 38 1 0 0.884909 -2.850491 -0.305043 39 1 0 -2.139856 3.116769 0.825993 40 1 0 -2.727851 -1.099946 0.056289 41 6 0 -3.776287 -0.797160 -0.080058 42 17 0 -4.801893 -2.191797 0.295152 43 17 0 -3.994448 -0.304051 -1.768742 44 17 0 -4.151772 0.552555 1.007885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022219 0.1074509 0.1006556 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.2783325926 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.2325428432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000025 0.000052 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1153 13. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1276 374. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94073991 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141633. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011245 0.000004292 -0.000001504 2 6 0.000025280 -0.000006382 0.000013853 3 6 0.000032676 0.000013541 0.000001532 4 6 -0.000001213 0.000029270 -0.000014783 5 6 0.000005515 -0.000012666 -0.000004328 6 6 -0.000007040 -0.000007129 -0.000011473 7 6 -0.000007711 -0.000008848 -0.000009108 8 6 -0.000004088 0.000012833 -0.000011301 9 6 0.000011267 0.000006721 -0.000026438 10 6 -0.000005273 0.000041615 0.000006371 11 6 -0.000013738 -0.000015789 -0.000016187 12 7 0.000034735 -0.000040703 0.000026414 13 7 0.000015279 -0.000021016 0.000028475 14 7 -0.000012133 0.000031128 -0.000080448 15 8 -0.000013261 0.000003248 0.000015375 16 8 -0.000013200 -0.000024987 0.000007287 17 8 -0.000010448 0.000031397 -0.000018939 18 8 0.000004800 0.000013549 -0.000015196 19 8 -0.000006809 0.000024609 0.000031669 20 8 -0.000008094 -0.000033571 0.000004292 21 8 -0.000020746 -0.000037654 0.000038471 22 8 -0.000014762 -0.000015973 -0.000016768 23 1 0.000004832 0.000015091 0.000008038 24 1 -0.000005219 -0.000007302 0.000009473 25 1 -0.000006763 -0.000003734 0.000001811 26 1 0.000002866 -0.000001778 0.000001044 27 1 -0.000001558 -0.000005534 0.000002257 28 1 -0.000007778 -0.000006480 0.000000195 29 1 -0.000016341 0.000008031 -0.000009948 30 1 0.000001706 0.000008206 0.000012936 31 1 0.000000290 0.000026221 -0.000027912 32 1 -0.000005586 0.000004054 0.000000037 33 1 0.000000652 -0.000012120 0.000012188 34 1 -0.000003191 -0.000016422 0.000025612 35 1 -0.000008652 -0.000004710 0.000006497 36 1 0.000007963 -0.000010973 -0.000009618 37 1 0.000016452 0.000002990 -0.000001597 38 1 0.000030628 0.000015841 -0.000013994 39 1 -0.000007297 0.000002797 0.000009787 40 1 0.000019939 -0.000004425 -0.000050051 41 6 -0.000010578 0.000028647 0.000027975 42 17 0.000004322 -0.000049349 0.000069062 43 17 0.000007733 0.000010942 0.000013360 44 17 -0.000004210 0.000012525 -0.000034419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080448 RMS 0.000019535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080723 RMS 0.000011853 Search for a local minimum. Step number 35 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -7.90D-07 DEPred=-4.15D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 7.99D-03 DXMaxT set to 2.02D-01 ITU= 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 ITU= -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00134 0.00313 0.00799 0.00809 0.00988 Eigenvalues --- 0.01102 0.01143 0.01271 0.01348 0.01459 Eigenvalues --- 0.01516 0.01532 0.01667 0.01717 0.01819 Eigenvalues --- 0.01901 0.02084 0.02169 0.02495 0.02584 Eigenvalues --- 0.02652 0.03003 0.03231 0.03534 0.03643 Eigenvalues --- 0.04164 0.04289 0.04621 0.04827 0.04952 Eigenvalues --- 0.05126 0.05165 0.05414 0.05480 0.05612 Eigenvalues --- 0.05681 0.05746 0.05958 0.06028 0.06114 Eigenvalues --- 0.06328 0.06525 0.06668 0.06866 0.07199 Eigenvalues --- 0.07696 0.07851 0.08034 0.08753 0.09039 Eigenvalues --- 0.09879 0.10284 0.11073 0.11520 0.11897 Eigenvalues --- 0.12312 0.12637 0.13796 0.13924 0.14308 Eigenvalues --- 0.14488 0.15446 0.15512 0.15971 0.15997 Eigenvalues --- 0.16013 0.16015 0.16031 0.16101 0.16303 Eigenvalues --- 0.16470 0.17082 0.18080 0.19583 0.20913 Eigenvalues --- 0.22077 0.22307 0.22602 0.23419 0.25023 Eigenvalues --- 0.25139 0.25887 0.26493 0.26742 0.27123 Eigenvalues --- 0.28358 0.28864 0.29219 0.29386 0.29790 Eigenvalues --- 0.30468 0.30857 0.31877 0.32685 0.33412 Eigenvalues --- 0.34395 0.34448 0.34568 0.34597 0.34617 Eigenvalues --- 0.34803 0.34970 0.35380 0.35711 0.36944 Eigenvalues --- 0.38620 0.39388 0.43045 0.43350 0.43625 Eigenvalues --- 0.44361 0.45075 0.46135 0.46501 0.46794 Eigenvalues --- 0.47294 0.47305 0.53974 0.55074 0.55430 Eigenvalues --- 0.56154 0.56273 0.56306 0.58473 0.59181 Eigenvalues --- 0.74464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.22982456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63500 -0.13353 -0.54937 -0.02617 -0.00037 RFO-DIIS coefs: 0.17147 -0.14463 0.01790 0.05119 -0.02150 Iteration 1 RMS(Cart)= 0.00081216 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50993 -0.00000 -0.00002 0.00000 -0.00001 2.50992 R2 2.50358 0.00001 0.00002 0.00001 0.00003 2.50361 R3 2.52169 0.00000 0.00003 -0.00002 0.00001 2.52170 R4 2.91871 0.00000 -0.00010 0.00010 0.00000 2.91872 R5 2.75920 -0.00001 -0.00007 -0.00002 -0.00009 2.75911 R6 2.79225 0.00001 0.00011 -0.00002 0.00009 2.79234 R7 2.41109 0.00002 -0.00006 0.00007 0.00001 2.41110 R8 2.88357 0.00001 0.00003 -0.00000 0.00003 2.88360 R9 2.68221 -0.00003 0.00016 -0.00014 0.00002 2.68223 R10 2.05407 0.00001 0.00001 -0.00001 0.00000 2.05407 R11 2.06191 0.00000 -0.00001 0.00001 -0.00000 2.06191 R12 2.89406 -0.00001 -0.00004 0.00000 -0.00004 2.89402 R13 2.88762 -0.00000 0.00005 -0.00003 0.00002 2.88764 R14 2.88921 -0.00003 0.00002 -0.00010 -0.00008 2.88914 R15 2.75169 0.00001 -0.00006 0.00003 -0.00003 2.75166 R16 2.90924 -0.00000 0.00004 -0.00002 0.00001 2.90925 R17 2.67097 0.00001 0.00001 0.00001 0.00003 2.67100 R18 2.06298 0.00000 0.00000 -0.00000 0.00000 2.06298 R19 2.91431 -0.00000 0.00007 -0.00000 0.00007 2.91439 R20 2.66164 -0.00001 0.00002 -0.00003 -0.00002 2.66162 R21 2.06576 0.00000 -0.00000 0.00002 0.00002 2.06577 R22 2.89753 0.00001 0.00004 -0.00003 0.00001 2.89753 R23 2.67388 0.00001 -0.00008 0.00004 -0.00004 2.67384 R24 2.89116 -0.00001 0.00003 -0.00004 -0.00001 2.89115 R25 2.65836 -0.00002 -0.00003 0.00001 -0.00002 2.65834 R26 2.06262 0.00000 0.00001 0.00000 0.00001 2.06263 R27 2.86676 -0.00002 0.00002 -0.00003 -0.00001 2.86675 R28 2.06281 0.00000 -0.00001 0.00001 -0.00000 2.06281 R29 2.76921 -0.00003 0.00007 -0.00007 -0.00001 2.76920 R30 2.64331 0.00003 -0.00007 0.00008 0.00000 2.64331 R31 2.05635 0.00001 -0.00001 0.00001 -0.00000 2.05635 R32 2.66001 -0.00002 0.00000 -0.00003 -0.00003 2.65999 R33 2.06436 0.00001 -0.00001 0.00002 0.00001 2.06438 R34 1.89982 -0.00001 0.00001 -0.00001 0.00000 1.89982 R35 1.90289 0.00001 -0.00002 0.00002 -0.00000 1.90289 R36 1.89437 0.00000 0.00002 -0.00000 0.00001 1.89439 R37 1.89436 0.00000 0.00001 -0.00000 0.00001 1.89437 R38 3.55988 0.00000 -0.00018 -0.00005 -0.00023 3.55965 R39 1.80827 0.00000 0.00001 -0.00001 0.00000 1.80827 R40 1.81759 0.00000 0.00002 0.00001 0.00004 1.81762 R41 1.80729 -0.00000 -0.00001 -0.00001 -0.00001 1.80728 R42 1.82655 0.00003 -0.00003 0.00004 0.00001 1.82655 R43 1.80874 0.00000 -0.00002 0.00001 -0.00002 1.80873 R44 2.07826 -0.00003 0.00007 -0.00009 -0.00003 2.07823 R45 3.34736 -0.00008 0.00093 -0.00052 0.00041 3.34777 R46 3.34989 -0.00001 -0.00025 0.00009 -0.00016 3.34972 R47 3.35198 -0.00003 -0.00045 0.00002 -0.00043 3.35155 A1 2.10406 -0.00001 0.00000 -0.00001 -0.00000 2.10406 A2 2.08729 -0.00000 0.00007 -0.00004 0.00003 2.08733 A3 2.09170 0.00001 -0.00007 0.00004 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-0.00060 -0.00141 -2.87914 D135 2.43033 -0.00000 0.00075 -0.00026 0.00050 2.43082 D136 -0.80535 -0.00002 -0.00070 -0.00066 -0.00136 -0.80671 D137 -1.74811 0.00000 0.00055 -0.00015 0.00040 -1.74771 D138 1.29939 -0.00001 -0.00090 -0.00055 -0.00146 1.29794 D139 -2.35610 0.00001 0.00093 0.00011 0.00105 -2.35506 D140 1.86368 0.00000 0.00085 0.00012 0.00098 1.86466 D141 -0.21391 0.00001 0.00102 0.00011 0.00113 -0.21278 D142 -0.52862 -0.00000 0.00009 -0.00025 -0.00016 -0.52879 D143 -2.66775 -0.00000 0.00004 -0.00025 -0.00021 -2.66796 D144 1.51136 0.00000 0.00001 -0.00015 -0.00014 1.51123 D145 -2.85036 0.00002 -0.00112 -0.00000 -0.00113 -2.85149 D146 1.39842 -0.00001 -0.00123 -0.00010 -0.00133 1.39708 D147 -0.73827 -0.00003 -0.00125 -0.00057 -0.00181 -0.74008 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003800 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-3.001600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093112 -0.146392 0.667551 2 6 0 0.739680 1.296748 -1.414343 3 6 0 3.344389 -0.780432 -0.291077 4 6 0 -0.759522 0.512026 0.454007 5 6 0 0.318620 0.911112 1.465774 6 6 0 1.681715 0.832067 0.754571 7 6 0 1.972569 -0.630209 0.360089 8 6 0 0.864549 -1.010442 -0.629228 9 6 0 -0.497033 -0.942237 0.065133 10 6 0 -1.615347 -1.519171 -0.782133 11 6 0 -0.635638 1.468017 -0.732653 12 7 0 -2.899396 -1.150670 -0.179793 13 7 0 -2.075871 0.600862 1.070126 14 7 0 -4.320512 0.097487 1.130908 15 8 0 1.732694 1.637590 -0.399691 16 8 0 0.918628 -0.135733 -1.729618 17 8 0 0.868023 1.994602 -2.474744 18 8 0 0.005704 2.204163 1.943147 19 8 0 1.906200 -1.484534 1.486044 20 8 0 -1.524978 -2.915020 -0.787429 21 8 0 -1.660840 1.266278 -1.675844 22 8 0 4.372365 -0.577881 0.666455 23 1 0 3.445674 -0.104095 -1.135946 24 1 0 3.443375 -1.806657 -0.648284 25 1 0 0.312764 0.195073 2.289805 26 1 0 2.450037 1.200768 1.439219 27 1 0 1.031815 -2.022055 -1.003430 28 1 0 -0.456584 -1.544252 0.974814 29 1 0 -1.579069 -1.120528 -1.794004 30 1 0 -0.670446 2.492780 -0.355781 31 1 0 -3.703778 -1.658969 -0.504319 32 1 0 -2.248722 1.395056 1.664569 33 1 0 -4.490429 0.857107 1.762607 34 1 0 -5.090670 -0.500641 0.898489 35 1 0 0.578442 2.410932 2.681300 36 1 0 2.764321 -1.429356 1.917010 37 1 0 -1.640641 -3.238143 -1.680096 38 1 0 -1.262260 1.559464 -2.506165 39 1 0 4.613978 0.348259 0.666020 40 1 0 2.718906 2.113097 -2.804083 41 6 0 3.753438 2.189132 -3.169352 42 17 0 3.831710 3.540308 -4.312431 43 17 0 4.167583 0.667811 -3.979394 44 17 0 4.847324 2.475959 -1.803088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.594261 0.000000 3 C 6.539296 3.515809 0.000000 4 C 2.434083 2.520739 4.366656 0.000000 5 C 3.659971 2.936168 3.886274 1.531447 0.000000 6 C 4.874826 2.409885 2.541263 2.480404 1.539509 7 C 5.098013 2.895132 1.525935 2.962742 2.516695 8 C 4.253387 2.440312 2.513336 2.475664 2.894726 9 C 2.781349 2.954888 3.861293 1.528072 2.462110 10 C 2.483927 3.724949 5.038437 2.527101 3.834004 11 C 3.256696 1.544518 4.592508 1.528865 2.460454 12 N 1.328191 4.555968 6.255743 2.783042 4.161065 13 N 1.324853 3.818923 5.756741 1.456114 2.446707 14 N 1.334424 5.789825 7.844966 3.648382 4.721828 15 O 5.254522 1.460058 2.907953 2.864757 2.450987 16 O 4.673392 1.477641 2.892983 2.829134 3.415615 17 O 5.490761 1.275900 4.312957 3.663948 4.123527 18 O 4.093277 3.554556 5.004637 2.380428 1.413430 19 O 5.239626 4.184321 2.392134 3.486750 2.874011 20 O 3.498758 4.822934 5.339810 3.724477 4.807812 21 O 3.088452 2.414914 5.582018 2.432598 3.730170 22 O 7.477936 4.586976 1.419377 5.250647 4.391909 23 H 6.783076 3.059782 1.086966 4.537756 4.192620 24 H 6.871212 4.186637 1.091115 4.925005 4.649688 25 H 3.787914 3.888015 4.099185 2.149514 1.091683 26 H 5.756458 3.328265 2.778299 3.427284 2.151173 27 H 4.829628 3.356880 2.719756 3.428494 3.899882 28 H 2.999950 3.900052 4.078394 2.142730 2.621220 29 H 3.049675 3.371048 5.158962 2.896626 4.284266 30 H 3.725821 2.130611 5.180445 2.141746 2.607295 31 H 2.008502 5.413753 7.105910 3.781567 5.163938 32 H 2.020669 4.291842 6.311909 2.112562 2.620107 33 H 2.039278 6.135173 8.263385 3.968776 4.818504 34 H 2.041828 6.524782 8.523120 4.470112 5.619188 35 H 4.906669 4.247552 5.164329 3.218202 1.947940 36 H 6.125085 4.756966 2.373443 4.280982 3.415092 37 H 4.144881 5.128527 5.728895 4.403923 5.563409 38 H 4.041588 2.295400 5.621650 3.180014 4.323869 39 H 7.722947 4.498636 1.949830 5.380173 4.405282 40 H 7.137022 2.552477 3.883161 5.027727 5.043592 41 C 8.188513 3.599881 4.155731 6.025631 5.908952 42 Cl 9.292208 4.795114 5.922632 7.277969 7.255489 43 Cl 8.658794 4.327305 4.047065 6.629908 6.672598 44 Cl 8.719593 4.291200 3.892181 6.355173 5.800290 6 7 8 9 10 6 C 0.000000 7 C 1.542227 0.000000 8 C 2.444893 1.533308 0.000000 9 C 2.893168 2.506649 1.529932 0.000000 10 C 4.331328 3.868858 2.536152 1.517017 0.000000 11 C 2.826021 3.521276 2.898968 2.542636 3.144133 12 N 5.078471 4.929340 3.793276 2.423796 1.465397 13 N 3.777894 4.290635 3.759012 2.425674 2.852628 14 N 6.058710 6.381737 5.586631 4.103157 3.686628 15 O 1.408469 2.403689 2.796147 3.441402 4.617443 16 O 2.773110 2.392107 1.406733 2.423979 3.038529 17 O 3.527330 4.018200 3.526504 4.115747 4.623707 18 O 2.470703 3.795826 4.205760 3.698583 4.890621 19 O 2.439690 1.414938 2.405031 2.844047 4.188929 20 O 5.167331 4.332435 3.059785 2.382311 1.398781 21 O 4.155494 4.576390 3.557590 3.043515 2.925665 22 O 3.038966 2.419839 3.764396 4.919896 6.231944 23 H 2.749910 2.164477 2.782164 4.205949 5.267026 24 H 3.469051 2.136379 2.699012 4.096705 5.068651 25 H 2.153307 2.675789 3.206008 2.626482 4.011614 26 H 1.093161 2.178296 3.417849 3.894329 5.372133 27 H 3.414521 2.163663 1.091497 2.155274 2.703577 28 H 3.204329 2.667235 2.145530 1.091594 2.104809 29 H 4.576087 4.182662 2.709260 2.158468 1.088172 30 H 3.086019 4.153439 3.834520 3.465051 4.143714 31 H 6.065773 5.833220 4.615820 3.334845 2.111461 32 H 4.073498 4.860315 4.554161 3.330097 3.857490 33 H 6.253969 6.778607 6.155031 4.697475 4.515362 34 H 6.903769 7.084914 6.169153 4.689456 3.992463 35 H 2.724391 4.071872 4.769408 4.386880 5.679242 36 H 2.763573 1.920809 3.204364 3.781952 5.145379 37 H 5.790705 4.900915 3.513254 3.102394 1.939547 38 H 4.452920 4.845018 3.827614 3.668195 3.546118 39 H 2.973226 2.833379 4.193084 5.305551 6.662502 40 H 3.921839 4.253791 4.233808 5.282966 6.005615 41 C 4.640133 4.855630 5.003518 6.191435 6.947963 42 Cl 6.134456 6.533151 6.563486 7.615398 8.229931 43 Cl 5.349481 5.033295 4.995016 6.380368 6.960435 44 Cl 4.389200 4.753087 5.421756 6.613355 7.666129 11 12 13 14 15 11 C 0.000000 12 N 3.505393 0.000000 13 N 2.465003 2.303987 0.000000 14 N 4.350806 2.301174 2.301194 0.000000 15 O 2.397627 5.411008 4.211927 6.430859 0.000000 16 O 2.445751 4.243744 4.165113 5.973742 2.361374 17 O 2.360756 5.417840 4.814055 6.597019 2.276172 18 O 2.848357 4.919490 2.768699 4.879955 2.965196 19 O 4.483427 5.097081 4.514283 6.434350 3.651542 20 O 4.472689 2.317580 4.014402 4.535441 5.611509 21 O 1.407604 3.100617 2.855762 4.039527 3.644519 22 O 5.587781 7.343210 6.567505 8.731435 3.607332 23 H 4.392185 6.501497 5.987585 8.092769 2.551439 24 H 5.231534 6.393790 6.261881 8.189580 3.853708 25 H 3.413957 4.269416 2.712537 4.777008 3.366072 26 H 3.782834 6.063571 4.580388 6.866776 2.021628 27 H 3.877412 4.110001 4.564760 6.139647 3.774750 28 H 3.467170 2.730450 2.689366 4.201144 4.099551 29 H 2.952472 2.085630 3.378348 4.189771 4.529801 30 H 1.092420 4.274800 2.754593 4.612011 2.551149 31 H 4.386760 1.005343 3.199343 2.477795 6.358732 32 H 2.890335 3.210260 1.006968 2.502158 4.491287 33 H 4.632381 3.214883 2.524933 1.002466 6.634150 34 H 5.136492 2.527234 3.214309 1.002457 7.267434 35 H 3.744083 5.741622 3.594108 5.635201 3.379772 36 H 5.193766 6.045820 5.316620 7.289997 3.979637 37 H 4.904654 2.862328 4.742479 5.119559 6.065609 38 H 1.883179 3.929001 3.790876 4.971779 3.662389 39 H 5.546946 7.707981 6.706801 8.950090 3.331653 40 H 3.994986 7.007453 6.347144 8.312656 2.641936 41 C 5.071637 8.021967 7.380828 9.383810 3.472554 42 Cl 6.088218 9.186499 8.515384 10.389498 4.830708 43 Cl 5.852571 8.227153 8.030121 9.924123 4.436602 44 Cl 5.676676 8.706274 7.726705 9.915376 3.517571 16 17 18 19 20 16 O 0.000000 17 O 2.257455 0.000000 18 O 4.449467 4.506137 0.000000 19 O 3.624230 5.373084 4.174604 0.000000 20 O 3.818818 5.716457 6.000423 4.357517 0.000000 21 O 2.936356 2.750245 4.093177 5.503479 4.276797 22 O 4.226696 5.363321 5.332677 2.752401 6.508046 23 H 2.596037 3.583461 5.161615 3.339225 5.721027 24 H 3.214905 4.941453 5.883857 2.649910 5.092382 25 H 4.078268 5.123235 2.061771 2.450745 4.745455 26 H 3.764701 4.295584 2.689890 2.740218 6.139904 27 H 2.024443 4.280785 5.253203 2.692761 2.716843 28 H 3.345010 5.116397 3.898974 2.418196 2.475070 29 H 2.685602 4.019415 5.247035 4.799825 2.058233 30 H 3.364769 2.665534 2.413617 5.084334 5.491889 31 H 5.018789 6.175153 5.888474 5.955151 2.530807 32 H 4.888346 5.216077 2.411368 5.058387 5.011273 33 H 6.514543 6.925463 4.697059 6.817378 5.433740 34 H 6.569001 7.287727 5.863472 7.090096 4.624468 35 H 5.104648 5.180924 0.956897 4.285584 6.694940 36 H 4.286950 5.882766 4.562139 0.961846 5.283869 37 H 4.022096 5.857174 6.742184 5.067512 0.956369 38 H 2.869319 2.174498 4.671162 5.936565 4.800425 39 H 4.430456 5.158199 5.129486 3.370998 7.102696 40 H 3.074527 1.883686 5.468634 5.657617 6.881818 41 C 3.938779 2.974213 6.339037 6.211346 7.719301 42 Cl 5.354460 3.814412 7.453580 7.910685 9.098957 43 Cl 4.032726 3.861534 7.399873 6.294239 7.445171 44 Cl 4.718155 4.064192 6.127760 5.929089 8.408356 21 22 23 24 25 21 O 0.000000 22 O 6.729551 0.000000 23 H 5.314687 2.081317 0.000000 24 H 6.045810 2.025205 1.771028 0.000000 25 H 4.557298 4.439942 4.651924 4.737089 0.000000 26 H 5.158218 2.730586 3.053758 3.793283 2.510549 27 H 4.302983 4.004177 3.085911 2.447069 4.034611 28 H 4.046640 4.934340 4.664438 4.232373 2.312217 29 H 2.391127 6.462809 5.168580 5.196960 4.689066 30 H 2.056150 5.991984 4.928982 5.957704 3.639407 31 H 3.755414 8.231861 7.343790 7.150127 5.232323 32 H 3.394193 6.980508 6.520466 6.928219 2.896910 33 H 4.471793 9.044881 8.503367 8.709379 4.877181 34 H 4.638203 9.466195 8.784381 8.770867 5.622889 35 H 5.030837 5.233206 5.396086 6.089501 2.265807 36 H 6.305322 2.207873 3.397220 2.680337 2.964435 37 H 4.504468 6.981371 5.999080 5.381543 5.600257 38 H 0.966570 6.810489 5.177796 6.076635 5.229110 39 H 6.760209 0.957137 2.194685 2.782332 4.600064 40 H 4.601327 4.692539 2.868242 4.531754 5.951137 41 C 5.691804 4.769995 3.080316 4.734793 6.754029 42 Cl 6.503146 6.483910 4.849820 6.493598 8.195309 43 Cl 6.295635 4.814311 3.033510 4.212335 7.374684 44 Cl 6.620855 3.956029 3.011043 4.652467 6.520464 26 27 28 29 30 26 H 0.000000 27 H 4.285379 0.000000 28 H 4.024829 2.521324 0.000000 29 H 5.663553 2.873060 3.017594 0.000000 30 H 3.824752 4.868354 4.256036 3.993754 0.000000 31 H 7.058673 4.775644 3.570050 2.543147 5.143946 32 H 4.708169 5.436615 3.510990 4.328779 2.788864 33 H 6.956490 6.814376 4.760152 5.003653 4.664254 34 H 7.749157 6.589144 4.750758 4.468235 5.483807 35 H 2.551495 5.782227 4.430220 6.095442 3.284857 36 H 2.691582 3.447005 3.357851 5.721192 5.687385 37 H 6.794682 3.013100 3.364492 2.121571 5.961423 38 H 5.429168 4.510906 4.732799 2.791038 2.417742 39 H 2.450969 4.608399 5.421029 6.823700 5.793806 40 H 4.348591 4.815403 6.143289 5.472584 4.198339 41 C 4.890260 5.461918 6.988316 6.425034 5.251584 42 Cl 6.361127 7.051864 8.496892 7.572476 6.084554 43 Cl 5.709236 5.091638 7.128837 6.402975 6.314080 44 Cl 4.229143 5.952285 7.211815 7.364328 5.704452 31 32 33 34 35 31 H 0.000000 32 H 4.018499 0.000000 33 H 3.476839 2.307434 0.000000 34 H 2.287589 3.501031 1.717693 0.000000 35 H 6.711905 3.171530 5.380690 6.617742 0.000000 36 H 6.910272 5.759481 7.608098 7.975010 4.484419 37 H 2.851802 5.746571 6.061730 5.103501 7.473831 38 H 4.508515 4.288958 5.397851 5.521994 5.569828 39 H 8.636186 7.013525 9.184316 9.744479 4.959992 40 H 7.795400 6.720250 8.625931 9.029405 5.895737 41 C 8.804564 7.747469 9.698446 10.099528 6.660325 42 Cl 9.915532 8.791944 10.647237 11.094675 7.795608 43 Cl 8.913382 8.576256 10.390745 10.529685 7.764357 44 Cl 9.586750 7.971628 10.125636 10.720186 6.191713 36 37 38 39 40 36 H 0.000000 37 H 5.967795 0.000000 38 H 6.686619 4.882888 0.000000 39 H 2.854141 7.582005 6.786748 0.000000 40 H 5.902521 6.993195 4.030503 4.329846 0.000000 41 C 6.320039 7.795466 5.098385 4.340441 1.099754 42 Cl 8.040075 9.100726 5.756290 5.965408 2.355924 43 Cl 6.413644 7.367409 5.696372 4.677740 2.359846 44 Cl 5.781826 8.646374 6.217821 3.267729 2.379878 41 42 43 44 41 C 0.000000 42 Cl 1.771562 0.000000 43 Cl 1.772598 2.911180 0.000000 44 Cl 1.773566 2.908799 2.909941 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405430 -0.938956 0.234532 2 6 0 -0.188450 -0.887157 0.205887 3 6 0 -1.157729 2.373119 -0.684060 4 6 0 2.161354 -0.111483 0.686385 5 6 0 1.600843 0.940121 1.648304 6 6 0 0.172853 1.284041 1.187164 7 6 0 0.226942 1.948625 -0.203471 8 6 0 0.816324 0.885059 -1.137542 9 6 0 2.238891 0.536701 -0.695226 10 6 0 2.965582 -0.338899 -1.698513 11 6 0 1.206220 -1.304756 0.721681 12 7 0 4.184344 -0.858838 -1.072676 13 7 0 3.504026 -0.495818 1.098439 14 7 0 5.554298 -1.452587 0.678351 15 8 0 -0.658218 0.148805 1.121239 16 8 0 -0.015192 -0.249403 -1.115731 17 8 0 -1.005744 -1.862618 0.114084 18 8 0 1.657865 0.404416 2.955038 19 8 0 1.073688 3.082194 -0.193860 20 8 0 3.341857 0.430852 -2.804176 21 8 0 1.690084 -2.384514 -0.040780 22 8 0 -1.637605 3.463288 0.087874 23 1 0 -1.847196 1.533093 -0.661993 24 1 0 -1.069397 2.728672 -1.711830 25 1 0 2.214661 1.840644 1.584589 26 1 0 -0.270587 1.966280 1.917172 27 1 0 0.835599 1.260279 -2.162337 28 1 0 2.816427 1.459535 -0.615180 29 1 0 2.343914 -1.179614 -1.999915 30 1 0 1.074194 -1.610899 1.761982 31 1 0 4.867465 -1.256009 -1.694219 32 1 0 3.660599 -0.619123 2.085488 33 1 0 5.736688 -1.532249 1.660860 34 1 0 6.280326 -1.724505 0.042848 35 1 0 1.453450 1.095601 3.584427 36 1 0 0.541896 3.812881 0.135446 37 1 0 3.134974 -0.044172 -3.608038 38 1 0 0.885541 -2.850341 -0.305303 39 1 0 -2.138819 3.118844 0.826964 40 1 0 -2.727504 -1.100808 0.055245 41 6 0 -3.775794 -0.797304 -0.080521 42 17 0 -4.801653 -2.192490 0.292975 43 17 0 -3.994404 -0.301988 -1.768412 44 17 0 -4.150979 0.550581 1.009423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3021821 0.1074651 0.1006651 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3376202740 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.2918298148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141635. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000198 -0.000022 -0.000019 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2910 2868. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1273 335. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074040 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141635. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006693 0.000000973 0.000014608 2 6 0.000020697 -0.000006191 0.000009151 3 6 0.000036788 0.000012516 0.000003214 4 6 0.000010508 0.000007356 -0.000017135 5 6 0.000011931 -0.000010356 -0.000007502 6 6 0.000006379 -0.000012587 -0.000000051 7 6 -0.000016700 0.000005875 -0.000015221 8 6 0.000000021 0.000004932 -0.000000643 9 6 0.000011115 0.000010825 -0.000017743 10 6 -0.000023108 0.000043278 0.000011253 11 6 -0.000005400 0.000000270 0.000001983 12 7 0.000031483 -0.000043350 0.000008375 13 7 -0.000006795 -0.000018739 0.000031037 14 7 -0.000006870 0.000026779 -0.000071309 15 8 -0.000022127 0.000005350 0.000017193 16 8 -0.000015924 -0.000008847 -0.000005868 17 8 -0.000009954 0.000012275 -0.000030007 18 8 0.000008840 -0.000000010 0.000000327 19 8 -0.000010943 0.000011540 0.000024466 20 8 -0.000003546 -0.000038321 0.000006056 21 8 -0.000005313 -0.000024775 0.000014135 22 8 -0.000003233 -0.000015062 -0.000016376 23 1 -0.000001790 0.000007215 0.000012473 24 1 -0.000012304 -0.000006271 0.000010805 25 1 -0.000010293 -0.000001346 0.000004056 26 1 0.000000258 -0.000006646 0.000000646 27 1 0.000001683 -0.000003207 0.000002470 28 1 -0.000006727 -0.000003757 0.000002314 29 1 -0.000007201 0.000010397 -0.000010774 30 1 0.000002371 0.000005646 0.000007031 31 1 -0.000005059 0.000028694 -0.000026703 32 1 0.000000851 0.000012075 -0.000007295 33 1 -0.000002369 -0.000015366 0.000011233 34 1 -0.000000467 -0.000018177 0.000025050 35 1 -0.000010032 -0.000002197 0.000004390 36 1 -0.000001334 0.000001130 -0.000005979 37 1 0.000013791 0.000001224 -0.000005171 38 1 0.000020563 0.000012416 -0.000019071 39 1 -0.000004283 0.000009665 0.000009913 40 1 0.000014678 -0.000021730 -0.000010793 41 6 -0.000031445 0.000114862 -0.000073735 42 17 0.000000699 -0.000073381 0.000082659 43 17 0.000012186 -0.000019448 0.000008978 44 17 0.000025066 0.000004474 0.000017558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114862 RMS 0.000021885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107996 RMS 0.000010334 Search for a local minimum. Step number 36 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.95D-07 DEPred=-3.00D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.19D-03 DXMaxT set to 2.02D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 -1 ITU= 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00139 0.00252 0.00543 0.00815 0.00978 Eigenvalues --- 0.01098 0.01128 0.01290 0.01349 0.01452 Eigenvalues --- 0.01516 0.01546 0.01666 0.01716 0.01819 Eigenvalues --- 0.01936 0.02064 0.02193 0.02520 0.02587 Eigenvalues --- 0.02802 0.03009 0.03234 0.03410 0.03604 Eigenvalues --- 0.03945 0.04290 0.04629 0.04826 0.04962 Eigenvalues --- 0.05140 0.05168 0.05406 0.05486 0.05613 Eigenvalues --- 0.05680 0.05757 0.05960 0.06020 0.06106 Eigenvalues --- 0.06326 0.06538 0.06681 0.06868 0.07221 Eigenvalues --- 0.07691 0.07905 0.08033 0.08772 0.09050 Eigenvalues --- 0.10016 0.10359 0.11120 0.11576 0.11894 Eigenvalues --- 0.12476 0.13101 0.13745 0.13910 0.14405 Eigenvalues --- 0.14921 0.15461 0.15536 0.15983 0.15999 Eigenvalues --- 0.16011 0.16015 0.16095 0.16176 0.16348 Eigenvalues --- 0.16445 0.17156 0.18090 0.19817 0.20820 Eigenvalues --- 0.22289 0.22351 0.22607 0.23437 0.25032 Eigenvalues --- 0.25226 0.25885 0.26447 0.26811 0.27081 Eigenvalues --- 0.28366 0.28668 0.29371 0.29647 0.29784 Eigenvalues --- 0.30328 0.31464 0.31934 0.32674 0.33403 Eigenvalues --- 0.34375 0.34451 0.34567 0.34577 0.34618 Eigenvalues --- 0.34753 0.35019 0.35471 0.35603 0.36970 Eigenvalues --- 0.38969 0.39374 0.42991 0.43377 0.43637 Eigenvalues --- 0.44518 0.44894 0.46206 0.46496 0.46777 Eigenvalues --- 0.47294 0.47304 0.53914 0.55068 0.55435 Eigenvalues --- 0.56159 0.56289 0.56315 0.58488 0.59165 Eigenvalues --- 0.74460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.74609912D-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: 1.77924 -0.46786 -0.33115 0.03447 -0.06657 RFO-DIIS coefs: 0.04589 0.05667 -0.05069 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070968 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50992 0.00000 -0.00002 0.00001 -0.00000 2.50992 R2 2.50361 0.00001 0.00003 0.00001 0.00005 2.50366 R3 2.52170 -0.00000 0.00002 -0.00001 0.00000 2.52170 R4 2.91872 -0.00000 -0.00004 0.00002 -0.00002 2.91870 R5 2.75911 0.00000 -0.00009 0.00003 -0.00005 2.75906 R6 2.79234 0.00000 0.00011 0.00001 0.00011 2.79245 R7 2.41110 0.00003 0.00001 0.00001 0.00001 2.41112 R8 2.88360 0.00001 0.00001 0.00003 0.00004 2.88364 R9 2.68223 -0.00001 0.00004 -0.00003 0.00001 2.68225 R10 2.05407 -0.00000 -0.00001 -0.00001 -0.00001 2.05405 R11 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R12 2.89402 -0.00000 -0.00004 0.00001 -0.00003 2.89399 R13 2.88764 -0.00001 0.00003 -0.00004 -0.00002 2.88762 R14 2.88914 -0.00000 -0.00005 0.00004 -0.00001 2.88913 R15 2.75166 0.00002 -0.00003 0.00005 0.00002 2.75168 R16 2.90925 -0.00001 0.00002 -0.00003 -0.00001 2.90924 R17 2.67100 -0.00000 0.00003 -0.00000 0.00002 2.67102 R18 2.06298 0.00000 0.00001 -0.00000 0.00000 2.06298 R19 2.91439 -0.00002 0.00007 -0.00008 -0.00000 2.91438 R20 2.66162 -0.00000 -0.00001 0.00000 -0.00001 2.66161 R21 2.06577 -0.00000 0.00001 -0.00000 0.00001 2.06578 R22 2.89753 0.00000 -0.00000 0.00001 0.00001 2.89754 R23 2.67384 0.00000 -0.00005 0.00002 -0.00003 2.67381 R24 2.89115 -0.00001 -0.00001 0.00000 -0.00001 2.89114 R25 2.65834 -0.00000 -0.00002 -0.00001 -0.00003 2.65831 R26 2.06263 0.00000 0.00001 0.00000 0.00001 2.06264 R27 2.86675 -0.00000 -0.00001 0.00001 -0.00001 2.86674 R28 2.06281 0.00000 0.00000 0.00000 0.00000 2.06282 R29 2.76920 -0.00003 -0.00001 -0.00005 -0.00006 2.76914 R30 2.64331 0.00004 -0.00000 0.00006 0.00006 2.64337 R31 2.05635 0.00001 -0.00001 0.00003 0.00002 2.05637 R32 2.65999 -0.00001 -0.00003 0.00002 -0.00002 2.65997 R33 2.06438 0.00001 0.00002 0.00001 0.00002 2.06440 R34 1.89982 -0.00000 -0.00000 0.00000 -0.00000 1.89982 R35 1.90289 0.00001 -0.00000 0.00001 0.00001 1.90290 R36 1.89439 -0.00000 0.00001 -0.00000 0.00001 1.89440 R37 1.89437 0.00000 0.00001 -0.00000 0.00001 1.89438 R38 3.55965 0.00001 -0.00017 0.00006 -0.00011 3.55954 R39 1.80827 -0.00000 0.00001 -0.00001 -0.00000 1.80827 R40 1.81762 -0.00000 0.00003 0.00000 0.00003 1.81765 R41 1.80728 -0.00000 -0.00001 0.00000 -0.00001 1.80727 R42 1.82655 0.00003 0.00001 0.00003 0.00004 1.82659 R43 1.80873 0.00001 -0.00001 0.00001 -0.00000 1.80873 R44 2.07823 -0.00001 -0.00004 0.00002 -0.00002 2.07821 R45 3.34777 -0.00011 0.00042 -0.00032 0.00010 3.34787 R46 3.34972 0.00002 -0.00021 0.00017 -0.00004 3.34968 R47 3.35155 0.00002 -0.00044 0.00017 -0.00027 3.35128 A1 2.10406 -0.00000 -0.00000 0.00000 0.00000 2.10406 A2 2.08733 -0.00001 0.00003 -0.00005 -0.00002 2.08730 A3 2.09167 0.00002 -0.00003 0.00005 0.00002 2.09169 A4 1.84731 -0.00001 0.00004 -0.00007 -0.00002 1.84729 A5 1.88547 -0.00000 -0.00000 -0.00001 -0.00001 1.88546 A6 1.97766 0.00001 -0.00011 0.00005 -0.00006 1.97761 A7 1.86734 0.00000 -0.00007 0.00008 0.00001 1.86736 A8 1.96218 0.00001 0.00004 0.00003 0.00007 1.96225 A9 1.91849 -0.00000 0.00010 -0.00008 0.00001 1.91850 A10 1.92748 0.00002 -0.00010 0.00004 -0.00005 1.92743 A11 1.93286 -0.00001 0.00002 -0.00005 -0.00003 1.93283 A12 1.89004 -0.00002 0.00013 -0.00006 0.00007 1.89011 A13 1.94774 -0.00000 -0.00001 -0.00001 -0.00002 1.94771 A14 1.86436 -0.00000 -0.00004 0.00002 -0.00002 1.86434 A15 1.89896 0.00001 0.00001 0.00006 0.00007 1.89903 A16 1.87047 -0.00000 -0.00001 0.00002 0.00001 1.87048 A17 1.86794 0.00000 -0.00002 0.00007 0.00004 1.86798 A18 1.91876 -0.00000 0.00009 -0.00007 0.00002 1.91878 A19 1.96454 -0.00000 -0.00001 -0.00006 -0.00007 1.96447 A20 1.89762 -0.00000 -0.00001 -0.00004 -0.00005 1.89757 A21 1.94284 0.00001 -0.00003 0.00008 0.00005 1.94289 A22 1.88047 -0.00000 -0.00001 0.00000 -0.00001 1.88046 A23 1.88144 0.00000 -0.00001 0.00002 0.00001 1.88145 A24 1.90073 -0.00000 0.00006 -0.00005 0.00000 1.90074 A25 1.98124 -0.00000 -0.00006 0.00002 -0.00003 1.98121 A26 1.89629 0.00001 -0.00002 0.00005 0.00003 1.89632 A27 1.92188 -0.00000 0.00004 -0.00004 -0.00000 1.92188 A28 1.91116 -0.00000 0.00004 -0.00006 -0.00002 1.91114 A29 1.96197 -0.00000 -0.00001 -0.00000 -0.00002 1.96195 A30 1.89194 0.00000 -0.00003 0.00003 0.00000 1.89195 A31 1.90267 0.00000 0.00003 0.00002 0.00005 1.90272 A32 1.92564 -0.00000 0.00002 -0.00002 -0.00000 1.92564 A33 1.87018 0.00000 -0.00005 0.00004 -0.00001 1.87017 A34 1.95200 0.00000 -0.00003 -0.00002 -0.00005 1.95195 A35 1.92826 -0.00001 0.00003 0.00002 0.00005 1.92831 A36 1.89896 0.00001 -0.00004 -0.00000 -0.00004 1.89892 A37 1.83784 0.00000 -0.00006 0.00006 -0.00001 1.83783 A38 1.93917 -0.00001 -0.00002 -0.00005 -0.00007 1.93910 A39 1.90690 0.00000 0.00012 0.00000 0.00013 1.90703 A40 1.91689 -0.00000 -0.00003 0.00004 0.00001 1.91690 A41 1.89941 0.00000 -0.00001 0.00000 -0.00001 1.89941 A42 1.91803 0.00000 -0.00001 -0.00001 -0.00002 1.91801 A43 1.94068 0.00000 0.00006 -0.00005 0.00001 1.94069 A44 1.91059 -0.00000 -0.00003 0.00000 -0.00003 1.91056 A45 1.87782 -0.00000 0.00002 0.00002 0.00003 1.87786 A46 1.88683 0.00000 0.00002 -0.00000 0.00002 1.88685 A47 1.95783 -0.00000 0.00011 -0.00008 0.00002 1.95785 A48 1.89563 -0.00000 -0.00001 0.00002 0.00001 1.89564 A49 1.96669 -0.00000 -0.00002 0.00001 -0.00002 1.96667 A50 1.89722 -0.00000 -0.00003 0.00004 0.00001 1.89722 A51 1.85773 0.00000 -0.00007 0.00003 -0.00004 1.85769 A52 1.89731 0.00001 0.00006 -0.00003 0.00004 1.89735 A53 1.91134 -0.00001 0.00003 -0.00002 0.00001 1.91135 A54 1.93419 -0.00000 0.00010 -0.00006 0.00004 1.93423 A55 1.88505 -0.00000 -0.00003 0.00001 -0.00002 1.88503 A56 1.89580 -0.00000 -0.00011 0.00001 -0.00010 1.89570 A57 1.93896 0.00001 -0.00006 0.00009 0.00003 1.93899 A58 1.92345 0.00001 0.00005 -0.00002 0.00002 1.92347 A59 1.91443 -0.00001 0.00001 -0.00009 -0.00008 1.91435 A60 1.85945 -0.00000 -0.00004 0.00004 -0.00000 1.85944 A61 1.95137 0.00000 -0.00000 0.00003 0.00002 1.95139 A62 1.89253 -0.00000 -0.00004 0.00003 -0.00001 1.89252 A63 1.92027 0.00001 0.00003 0.00002 0.00005 1.92032 A64 2.18974 0.00001 -0.00000 -0.00002 -0.00003 2.18971 A65 2.06183 -0.00001 -0.00004 -0.00006 -0.00009 2.06174 A66 2.02780 0.00000 -0.00011 0.00005 -0.00006 2.02775 A67 2.13073 -0.00001 -0.00008 -0.00002 -0.00011 2.13063 A68 2.08567 0.00001 -0.00016 0.00006 -0.00010 2.08557 A69 2.04101 -0.00000 0.00004 -0.00006 -0.00002 2.04099 A70 2.10970 -0.00000 -0.00013 0.00002 -0.00011 2.10960 A71 2.11426 0.00001 0.00002 -0.00003 -0.00002 2.11424 A72 2.05782 -0.00001 -0.00005 -0.00004 -0.00010 2.05772 A73 1.99477 0.00000 0.00000 0.00002 0.00002 1.99479 A74 2.01667 -0.00000 -0.00001 -0.00002 -0.00003 2.01663 A75 1.85308 -0.00002 -0.00014 0.00009 -0.00006 1.85303 A76 1.90255 0.00000 -0.00005 0.00005 -0.00000 1.90255 A77 1.85466 -0.00001 -0.00014 -0.00002 -0.00016 1.85450 A78 1.91015 -0.00000 0.00002 -0.00002 0.00000 1.91015 A79 1.80473 -0.00002 -0.00005 -0.00000 -0.00005 1.80467 A80 1.89716 0.00000 0.00010 -0.00002 0.00008 1.89723 A81 1.88452 0.00000 -0.00043 0.00017 -0.00026 1.88426 A82 1.88833 -0.00000 0.00017 -0.00014 0.00002 1.88835 A83 1.91295 0.00002 0.00036 -0.00014 0.00022 1.91317 A84 1.92773 0.00002 -0.00016 0.00020 0.00005 1.92778 A85 1.92459 -0.00001 -0.00021 0.00014 -0.00007 1.92452 A86 1.92488 -0.00002 0.00027 -0.00023 0.00004 1.92492 A87 3.25504 0.00002 -0.00063 0.00080 0.00017 3.25520 A88 3.02417 0.00003 0.00142 0.00015 0.00157 3.02574 D1 -0.03444 0.00000 -0.00141 0.00021 -0.00120 -0.03564 D2 -3.07839 0.00001 0.00048 0.00059 0.00106 -3.07733 D3 3.12437 -0.00000 -0.00148 0.00017 -0.00130 3.12307 D4 0.08042 0.00001 0.00041 0.00055 0.00096 0.08138 D5 0.17952 0.00000 0.00156 -0.00027 0.00129 0.18081 D6 3.07171 -0.00001 0.00059 -0.00036 0.00023 3.07194 D7 -2.97933 0.00000 0.00163 -0.00024 0.00140 -2.97794 D8 -0.08714 -0.00001 0.00066 -0.00033 0.00033 -0.08681 D9 -3.12879 -0.00002 -0.00139 -0.00037 -0.00177 -3.13055 D10 0.07087 0.00003 0.00202 0.00068 0.00270 0.07357 D11 0.02990 -0.00002 -0.00146 -0.00041 -0.00187 0.02803 D12 -3.05363 0.00003 0.00195 0.00065 0.00260 -3.05103 D13 -1.07108 0.00000 0.00007 -0.00003 0.00004 -1.07104 D14 3.05645 0.00000 0.00004 0.00002 0.00005 3.05650 D15 0.97859 0.00000 0.00002 0.00002 0.00004 0.97863 D16 0.92416 0.00000 0.00001 0.00003 0.00004 0.92420 D17 -1.23150 0.00000 -0.00002 0.00007 0.00005 -1.23145 D18 2.97383 -0.00000 -0.00003 0.00007 0.00003 2.97386 D19 3.05406 -0.00000 0.00006 -0.00005 0.00001 3.05407 D20 0.89841 -0.00000 0.00003 -0.00001 0.00002 0.89843 D21 -1.17945 -0.00000 0.00001 -0.00001 0.00000 -1.17945 D22 1.04139 0.00000 -0.00007 0.00012 0.00004 1.04143 D23 -0.96630 0.00001 -0.00006 0.00012 0.00006 -0.96624 D24 -3.07405 0.00001 -0.00016 0.00016 -0.00000 -3.07405 D25 -1.02684 0.00000 0.00008 -0.00004 0.00004 -1.02680 D26 0.95510 -0.00001 0.00010 -0.00008 0.00002 0.95512 D27 3.09041 0.00000 0.00016 -0.00005 0.00011 3.09053 D28 2.81327 -0.00001 0.00128 -0.00023 0.00105 2.81432 D29 0.71954 -0.00001 0.00128 -0.00021 0.00107 0.72061 D30 -1.35854 -0.00002 0.00127 -0.00027 0.00100 -1.35753 D31 1.21721 -0.00000 0.00157 -0.00011 0.00145 1.21866 D32 -3.02485 0.00000 0.00149 -0.00005 0.00144 -3.02341 D33 -0.93151 0.00001 0.00163 -0.00003 0.00160 -0.92990 D34 -0.94939 -0.00000 0.00164 -0.00010 0.00154 -0.94784 D35 1.09174 0.00000 0.00156 -0.00003 0.00153 1.09327 D36 -3.09810 0.00001 0.00171 -0.00001 0.00169 -3.09641 D37 -3.03020 -0.00000 0.00154 -0.00011 0.00143 -3.02876 D38 -0.98907 0.00000 0.00146 -0.00004 0.00142 -0.98765 D39 1.10427 0.00001 0.00161 -0.00002 0.00159 1.10586 D40 -1.59325 0.00000 0.00031 0.00024 0.00055 -1.59270 D41 0.56476 -0.00000 0.00025 0.00020 0.00045 0.56521 D42 2.63827 0.00001 0.00023 0.00028 0.00051 2.63878 D43 1.10527 0.00000 -0.00006 0.00007 0.00001 1.10529 D44 -3.03344 -0.00000 -0.00014 0.00011 -0.00002 -3.03346 D45 -0.94855 -0.00000 -0.00006 0.00004 -0.00002 -0.94857 D46 -1.00601 0.00000 -0.00003 0.00009 0.00006 -1.00595 D47 1.13846 0.00000 -0.00011 0.00013 0.00002 1.13848 D48 -3.05984 0.00000 -0.00003 0.00006 0.00003 -3.05981 D49 -3.11839 -0.00000 -0.00003 -0.00000 -0.00003 -3.11842 D50 -0.97392 -0.00000 -0.00010 0.00004 -0.00007 -0.97398 D51 1.11097 -0.00001 -0.00003 -0.00003 -0.00006 1.11091 D52 -1.10628 -0.00000 -0.00002 0.00006 0.00004 -1.10624 D53 2.99789 -0.00000 -0.00008 0.00011 0.00003 2.99792 D54 0.94939 -0.00000 -0.00005 0.00011 0.00006 0.94945 D55 0.94274 -0.00000 -0.00006 0.00012 0.00006 0.94280 D56 -1.23628 -0.00000 -0.00012 0.00017 0.00005 -1.23623 D57 2.99841 -0.00000 -0.00009 0.00017 0.00008 2.99849 D58 3.10366 0.00000 -0.00012 0.00016 0.00004 3.10370 D59 0.92464 0.00000 -0.00017 0.00021 0.00003 0.92467 D60 -1.12386 0.00000 -0.00015 0.00021 0.00006 -1.12379 D61 1.09938 -0.00000 -0.00003 -0.00003 -0.00007 1.09932 D62 -3.04979 -0.00001 0.00000 -0.00014 -0.00014 -3.04993 D63 -0.92969 -0.00000 0.00001 -0.00008 -0.00007 -0.92976 D64 -0.95113 0.00000 -0.00001 -0.00006 -0.00007 -0.95120 D65 1.18289 -0.00001 0.00003 -0.00017 -0.00014 1.18274 D66 -2.98020 -0.00000 0.00004 -0.00011 -0.00007 -2.98028 D67 -3.08676 -0.00000 0.00004 -0.00003 0.00001 -3.08675 D68 -0.95274 -0.00001 0.00007 -0.00014 -0.00007 -0.95281 D69 1.16736 -0.00000 0.00008 -0.00008 0.00000 1.16736 D70 -2.66341 -0.00000 -0.00080 0.00009 -0.00070 -2.66411 D71 0.72155 0.00000 0.00018 0.00017 0.00035 0.72190 D72 -0.62077 -0.00000 -0.00076 0.00005 -0.00071 -0.62148 D73 2.76419 0.00000 0.00022 0.00013 0.00034 2.76454 D74 1.55302 -0.00001 -0.00080 0.00001 -0.00079 1.55223 D75 -1.34520 0.00000 0.00017 0.00008 0.00026 -1.34495 D76 -1.12756 -0.00000 0.00001 -0.00006 -0.00005 -1.12761 D77 0.99003 -0.00000 0.00006 -0.00008 -0.00002 0.99001 D78 3.05399 0.00000 -0.00002 -0.00001 -0.00003 3.05396 D79 3.07361 -0.00000 0.00006 -0.00010 -0.00004 3.07357 D80 -1.09199 -0.00000 0.00012 -0.00012 -0.00001 -1.09200 D81 0.97197 -0.00000 0.00003 -0.00006 -0.00002 0.97195 D82 0.92914 -0.00000 0.00006 -0.00010 -0.00003 0.92910 D83 3.04672 -0.00000 0.00012 -0.00012 -0.00000 3.04672 D84 -1.17250 0.00000 0.00003 -0.00005 -0.00002 -1.17252 D85 2.97501 -0.00001 -0.00055 -0.00015 -0.00070 2.97432 D86 -1.22671 -0.00001 -0.00060 -0.00011 -0.00072 -1.22743 D87 0.90361 -0.00000 -0.00064 -0.00007 -0.00071 0.90290 D88 -3.09406 0.00000 0.00001 0.00005 0.00006 -3.09399 D89 1.09420 0.00000 0.00003 0.00001 0.00004 1.09423 D90 -0.96830 0.00000 -0.00007 -0.00000 -0.00008 -0.96837 D91 1.03613 0.00000 -0.00002 0.00008 0.00007 1.03619 D92 -1.05881 0.00000 0.00000 0.00004 0.00004 -1.05877 D93 -3.12130 0.00000 -0.00010 0.00002 -0.00007 -3.12137 D94 -1.01308 -0.00000 0.00001 0.00003 0.00005 -1.01303 D95 -3.10801 0.00000 0.00003 -0.00001 0.00002 -3.10799 D96 1.11268 -0.00000 -0.00007 -0.00002 -0.00009 1.11259 D97 -1.04074 -0.00001 0.00001 -0.00007 -0.00007 -1.04081 D98 1.08169 -0.00001 0.00007 -0.00014 -0.00007 1.08162 D99 -3.11749 -0.00001 0.00008 -0.00013 -0.00005 -3.11754 D100 3.07776 -0.00000 0.00001 0.00004 0.00005 3.07781 D101 -1.07723 0.00000 0.00007 0.00000 0.00007 -1.07716 D102 0.97492 0.00000 0.00008 0.00002 0.00010 0.97502 D103 -1.09487 0.00000 -0.00004 0.00006 0.00001 -1.09486 D104 1.03332 0.00000 0.00001 0.00002 0.00003 1.03335 D105 3.08547 0.00000 0.00002 0.00003 0.00006 3.08553 D106 0.98920 -0.00001 -0.00004 0.00003 -0.00001 0.98919 D107 3.11740 -0.00001 0.00002 -0.00001 0.00001 3.11741 D108 -1.11364 -0.00001 0.00003 0.00001 0.00003 -1.11361 D109 0.69928 -0.00000 -0.00211 0.00019 -0.00192 0.69737 D110 -1.45711 -0.00000 -0.00204 0.00026 -0.00178 -1.45889 D111 2.80583 -0.00000 -0.00202 0.00022 -0.00180 2.80402 D112 1.12997 -0.00000 0.00008 -0.00014 -0.00006 1.12992 D113 -2.97947 -0.00000 0.00022 -0.00024 -0.00003 -2.97950 D114 -0.92468 -0.00000 0.00009 -0.00018 -0.00008 -0.92476 D115 -0.97343 -0.00000 0.00007 -0.00013 -0.00007 -0.97350 D116 1.20031 -0.00000 0.00020 -0.00024 -0.00003 1.20027 D117 -3.02808 -0.00000 0.00008 -0.00017 -0.00009 -3.02817 D118 -3.04588 -0.00000 0.00003 -0.00012 -0.00009 -3.04597 D119 -0.87214 -0.00000 0.00016 -0.00023 -0.00006 -0.87220 D120 1.18265 -0.00000 0.00004 -0.00016 -0.00012 1.18254 D121 -1.04347 0.00000 -0.00010 0.00006 -0.00005 -1.04352 D122 1.07022 0.00000 -0.00010 0.00007 -0.00003 1.07019 D123 -3.12095 0.00000 -0.00009 0.00005 -0.00004 -3.12099 D124 -0.79295 -0.00000 0.00031 -0.00026 0.00005 -0.79289 D125 -2.84877 -0.00000 0.00030 -0.00025 0.00005 -2.84872 D126 1.28931 -0.00000 0.00028 -0.00031 -0.00002 1.28929 D127 -2.92721 -0.00000 0.00022 -0.00020 0.00002 -2.92718 D128 1.30016 -0.00000 0.00021 -0.00018 0.00002 1.30018 D129 -0.84495 -0.00001 0.00019 -0.00024 -0.00005 -0.84500 D130 1.27805 -0.00000 0.00032 -0.00027 0.00005 1.27810 D131 -0.77777 -0.00000 0.00030 -0.00025 0.00005 -0.77772 D132 -2.92288 -0.00001 0.00029 -0.00031 -0.00002 -2.92290 D133 0.35840 -0.00000 0.00044 0.00006 0.00049 0.35889 D134 -2.87914 -0.00001 -0.00141 -0.00032 -0.00173 -2.88087 D135 2.43082 -0.00000 0.00049 0.00002 0.00052 2.43134 D136 -0.80671 -0.00002 -0.00136 -0.00035 -0.00171 -0.80842 D137 -1.74771 0.00000 0.00034 0.00014 0.00049 -1.74723 D138 1.29794 -0.00001 -0.00151 -0.00023 -0.00174 1.29620 D139 -2.35506 0.00001 0.00104 0.00020 0.00124 -2.35382 D140 1.86466 0.00001 0.00097 0.00023 0.00120 1.86586 D141 -0.21278 0.00001 0.00115 0.00017 0.00131 -0.21146 D142 -0.52879 0.00000 -0.00015 0.00005 -0.00010 -0.52889 D143 -2.66796 -0.00000 -0.00021 0.00012 -0.00009 -2.66804 D144 1.51123 -0.00000 -0.00018 0.00005 -0.00012 1.51110 D145 -2.85149 0.00001 -0.00081 0.00015 -0.00066 -2.85215 D146 1.39708 -0.00001 -0.00094 0.00000 -0.00094 1.39614 D147 -0.74008 -0.00001 -0.00150 0.00012 -0.00137 -0.74145 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003996 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-2.328110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093142 -0.146217 0.667309 2 6 0 0.739509 1.296948 -1.414152 3 6 0 3.344508 -0.780036 -0.291128 4 6 0 -0.759489 0.512000 0.454281 5 6 0 0.318692 0.911082 1.465986 6 6 0 1.681727 0.832219 0.754657 7 6 0 1.972670 -0.630016 0.360096 8 6 0 0.864614 -1.010287 -0.629171 9 6 0 -0.496933 -0.942202 0.065257 10 6 0 -1.615237 -1.519154 -0.782005 11 6 0 -0.635776 1.468022 -0.732367 12 7 0 -2.899289 -1.150778 -0.179667 13 7 0 -2.075811 0.600619 1.070514 14 7 0 -4.320806 0.098444 1.129559 15 8 0 1.732506 1.637839 -0.399540 16 8 0 0.918590 -0.135556 -1.729527 17 8 0 0.867623 1.994881 -2.474537 18 8 0 0.005741 2.204094 1.943480 19 8 0 1.906559 -1.484281 1.486090 20 8 0 -1.524809 -2.915030 -0.787379 21 8 0 -1.660932 1.266137 -1.675566 22 8 0 4.372429 -0.579301 0.666857 23 1 0 3.446231 -0.102519 -1.134990 24 1 0 3.443096 -1.805810 -0.649741 25 1 0 0.312950 0.194986 2.289970 26 1 0 2.450077 1.200957 1.439260 27 1 0 1.031916 -2.021899 -1.003377 28 1 0 -0.456429 -1.544315 0.974873 29 1 0 -1.579083 -1.120423 -1.793860 30 1 0 -0.670689 2.492782 -0.355462 31 1 0 -3.703818 -1.658083 -0.505376 32 1 0 -2.248793 1.394898 1.664814 33 1 0 -4.490476 0.857392 1.762139 34 1 0 -5.090650 -0.500608 0.898453 35 1 0 0.578105 2.410589 2.682000 36 1 0 2.765341 -1.430150 1.915904 37 1 0 -1.639381 -3.238039 -1.680224 38 1 0 -1.262367 1.559501 -2.505856 39 1 0 4.614201 0.346796 0.668135 40 1 0 2.718324 2.112047 -2.805032 41 6 0 3.752975 2.188512 -3.169839 42 17 0 3.830513 3.539179 -4.313651 43 17 0 4.168456 0.667051 -3.978885 44 17 0 4.846210 2.477010 -1.803590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593955 0.000000 3 C 6.539393 3.515830 0.000000 4 C 2.434044 2.520750 4.366667 0.000000 5 C 3.660107 2.936184 3.886244 1.531433 0.000000 6 C 4.874868 2.409871 2.541235 2.480383 1.539504 7 C 5.098126 2.895140 1.525955 2.962729 2.516668 8 C 4.253388 2.440324 2.513397 2.475668 2.894715 9 C 2.781431 2.954866 3.861344 1.528063 2.462103 10 C 2.483882 3.724898 5.038484 2.527112 3.834005 11 C 3.256303 1.544508 4.592507 1.528862 2.460478 12 N 1.328190 4.555894 6.255787 2.783067 4.161111 13 N 1.324878 3.818961 5.756747 1.456125 2.446718 14 N 1.334426 5.789099 7.845197 3.648289 4.722130 15 O 5.254322 1.460029 2.907993 2.864710 2.450966 16 O 4.673214 1.477700 2.892996 2.829186 3.415645 17 O 5.490278 1.275907 4.313050 3.663933 4.123550 18 O 4.093367 3.554577 5.004585 2.380436 1.413442 19 O 5.240022 4.184333 2.392105 3.486771 2.873932 20 O 3.498872 4.822939 5.339917 3.724509 4.807836 21 O 3.087885 2.414830 5.581928 2.432606 3.730191 22 O 7.478122 4.587921 1.419385 5.250972 4.392338 23 H 6.783331 3.059866 1.086959 4.537785 4.192131 24 H 6.871046 4.185787 1.091116 4.924716 4.649699 25 H 3.788260 3.888032 4.099156 2.149506 1.091685 26 H 5.756567 3.328245 2.778235 3.427267 2.151172 27 H 4.829646 3.356931 2.719853 3.428490 3.899849 28 H 3.000255 3.900062 4.078480 2.142730 2.621255 29 H 3.049394 3.371013 5.159051 2.896667 4.284293 30 H 3.725407 2.130610 5.180471 2.141744 2.607359 31 H 2.008445 5.413062 7.106038 3.781439 5.164056 32 H 2.020638 4.291804 6.311978 2.112564 2.620228 33 H 2.039222 6.134719 8.263416 3.968634 4.818577 34 H 2.041827 6.524577 8.523208 4.470080 5.619248 35 H 4.906556 4.247906 5.164549 3.218156 1.947949 36 H 6.126116 4.757135 2.372568 4.281671 3.416121 37 H 4.145322 5.127965 5.728047 4.403762 5.563084 38 H 4.041062 2.295269 5.621543 3.180025 4.323856 39 H 7.723095 4.500216 1.949886 5.380480 4.405267 40 H 7.136529 2.552380 3.882777 5.027768 5.044021 41 C 8.188039 3.599764 4.155250 6.025551 5.909060 42 Cl 9.291346 4.794685 5.922205 7.277713 7.255618 43 Cl 8.659060 4.328083 4.046294 6.630357 6.672844 44 Cl 8.718943 4.290594 3.892428 6.354770 5.800058 6 7 8 9 10 6 C 0.000000 7 C 1.542225 0.000000 8 C 2.444889 1.533312 0.000000 9 C 2.893165 2.506657 1.529926 0.000000 10 C 4.331311 3.868855 2.536131 1.517014 0.000000 11 C 2.826006 3.521254 2.898937 2.542570 3.144046 12 N 5.078479 4.929353 3.793251 2.423800 1.465368 13 N 3.777896 4.290612 3.758995 2.425633 2.852612 14 N 6.058827 6.382050 5.586680 4.103375 3.686571 15 O 1.408464 2.403725 2.796165 3.441373 4.617387 16 O 2.773110 2.392092 1.406717 2.423971 3.038489 17 O 3.527356 4.018253 3.526530 4.115704 4.623601 18 O 2.470682 3.795800 4.205763 3.698592 4.890646 19 O 2.439614 1.414921 2.405130 2.844185 4.189095 20 O 5.167361 4.332476 3.059806 2.382345 1.398812 21 O 4.155435 4.576285 3.557447 3.043373 2.925471 22 O 3.039733 2.419818 3.764334 4.919787 6.231747 23 H 2.749177 2.164467 2.782920 4.206447 5.267818 24 H 3.468999 2.136449 2.698491 4.096446 5.068175 25 H 2.153323 2.675764 3.205994 2.626491 4.011635 26 H 1.093165 2.178296 3.417850 3.894340 5.372132 27 H 3.414517 2.163658 1.091503 2.155250 2.703549 28 H 3.204391 2.667286 2.145529 1.091596 2.104778 29 H 4.576094 4.182700 2.709296 2.158501 1.088184 30 H 3.086048 4.153461 3.834522 3.465012 4.143638 31 H 6.065755 5.833394 4.615792 3.335000 2.111397 32 H 4.073571 4.860383 4.554183 3.330110 3.857463 33 H 6.253938 6.778670 6.154963 4.697481 4.515268 34 H 6.903781 7.084988 6.169163 4.689505 3.992477 35 H 2.724680 4.072017 4.769521 4.386827 5.679168 36 H 2.764241 1.920698 3.204131 3.782250 5.145493 37 H 5.790113 4.900164 3.512490 3.102058 1.939574 38 H 4.452817 4.844908 3.827506 3.668110 3.546025 39 H 2.973638 2.833149 4.193338 5.305532 6.662625 40 H 3.922228 4.253580 4.233153 5.282506 6.004832 41 C 4.640179 4.855309 5.002993 6.191036 6.947390 42 Cl 6.134547 6.532816 6.562743 7.614749 8.228939 43 Cl 5.349535 5.032953 4.994939 6.380488 6.960649 44 Cl 4.389068 4.753144 5.421587 6.613076 7.665719 11 12 13 14 15 11 C 0.000000 12 N 3.505293 0.000000 13 N 2.465049 2.304010 0.000000 14 N 4.349937 2.301160 2.301232 0.000000 15 O 2.397577 5.410938 4.211907 6.430433 0.000000 16 O 2.445780 4.243694 4.165167 5.973307 2.361409 17 O 2.360708 5.417676 4.814058 6.595890 2.276206 18 O 2.848422 4.919565 2.768765 4.880086 2.965149 19 O 4.483426 5.097268 4.514286 6.435231 3.651510 20 O 4.472644 2.317562 4.014369 4.535777 5.611518 21 O 1.407596 3.100439 2.855870 4.038213 3.644424 22 O 5.588513 7.343097 6.567720 8.731882 3.608615 23 H 4.392207 6.502085 5.987620 8.092924 2.550800 24 H 5.230870 6.393425 6.261670 8.189644 3.853237 25 H 3.413975 4.269504 2.712525 4.777821 3.366070 26 H 3.782827 6.063604 4.580397 6.867045 2.021623 27 H 3.877395 4.109954 4.564712 6.139781 3.774801 28 H 3.467132 2.730458 2.689291 4.201904 4.099579 29 H 2.952395 2.085542 3.378367 4.189160 4.529763 30 H 1.092433 4.274703 2.754642 4.611019 2.551121 31 H 4.385993 1.005342 3.199309 2.477715 6.358296 32 H 2.890268 3.210252 1.006973 2.502105 4.491250 33 H 4.631861 3.214846 2.524853 1.002471 6.633812 34 H 5.136241 2.527276 3.214274 1.002463 7.267269 35 H 3.744308 5.741492 3.593904 5.635194 3.380188 36 H 5.194260 6.046279 5.317467 7.291667 3.980023 37 H 4.904352 2.862813 4.742608 5.120258 6.064978 38 H 1.883148 3.928903 3.790985 4.970410 3.662236 39 H 5.548046 7.708049 6.706906 8.950360 3.333300 40 H 3.995084 7.006864 6.347283 8.311736 2.642556 41 C 5.071638 8.021508 7.380836 9.382917 3.472764 42 Cl 6.087941 9.185628 8.515223 10.388031 4.830838 43 Cl 5.853382 8.227489 8.030673 9.924066 4.437115 44 Cl 5.676068 8.705786 7.726298 9.914389 3.517203 16 17 18 19 20 16 O 0.000000 17 O 2.257520 0.000000 18 O 4.449521 4.506161 0.000000 19 O 3.624271 5.373129 4.174497 0.000000 20 O 3.818811 5.716419 6.000467 4.357751 0.000000 21 O 2.936253 2.750092 4.093294 5.503441 4.276629 22 O 4.227124 5.364554 5.333387 2.751481 6.507523 23 H 2.596832 3.583670 5.160853 3.339149 5.722088 24 H 3.213848 4.940465 5.883837 2.650680 5.092092 25 H 4.078286 5.123261 2.061783 2.450663 4.745486 26 H 3.764696 4.295612 2.689851 2.740092 6.139950 27 H 2.024458 4.280867 5.253191 2.692857 2.716833 28 H 3.345005 5.116390 3.899022 2.418400 2.475041 29 H 2.685604 4.019304 5.247075 4.800017 2.058292 30 H 3.364821 2.665481 2.413717 5.084343 5.491857 31 H 5.018296 6.174124 5.888475 5.955878 2.531308 32 H 4.888370 5.215962 2.411509 5.058514 5.011276 33 H 6.514266 6.924776 4.697069 6.817748 5.433819 34 H 6.568904 7.287354 5.863505 7.090406 4.624574 35 H 5.104934 5.181361 0.956897 4.285440 6.694852 36 H 4.286681 5.882869 4.563319 0.961861 5.283748 37 H 4.021324 5.856573 6.741993 5.067041 0.956365 38 H 2.869229 2.174257 4.671209 5.936525 4.800360 39 H 4.431590 5.160370 5.129714 3.369454 7.102498 40 H 3.073674 1.883627 5.469456 5.657408 6.880887 41 C 3.938214 2.974255 6.339403 6.210985 7.718630 42 Cl 5.353566 3.813911 7.454061 7.910357 9.097850 43 Cl 4.033041 3.862861 7.400345 6.293676 7.445151 44 Cl 4.717752 4.063468 6.127410 5.929196 8.408130 21 22 23 24 25 21 O 0.000000 22 O 6.730084 0.000000 23 H 5.314937 2.081302 0.000000 24 H 6.044855 2.025195 1.771066 0.000000 25 H 4.557307 4.439976 4.651484 4.737394 0.000000 26 H 5.158177 2.731550 3.052562 3.793503 2.510576 27 H 4.302842 4.003723 3.087111 2.446537 4.034554 28 H 4.046517 4.933963 4.664874 4.232499 2.312270 29 H 2.390891 6.462850 5.169527 5.196253 4.689111 30 H 2.056189 5.992985 4.928719 5.957157 3.639467 31 H 3.754170 8.231870 7.344345 7.149899 5.232806 32 H 3.394157 6.980972 6.520311 6.928153 2.897091 33 H 4.471153 9.045154 8.503299 8.709269 4.877529 34 H 4.637880 9.466239 8.784742 8.770706 5.623083 35 H 5.031047 5.234227 5.395485 6.089884 2.265588 36 H 6.305594 2.206082 3.396200 2.680114 2.965672 37 H 4.504230 6.979939 5.999351 5.380033 5.599974 38 H 0.966591 6.811132 5.178077 6.075513 5.229099 39 H 6.761317 0.957137 2.194834 2.782444 4.599364 40 H 4.600993 4.693978 2.867610 4.529919 5.951469 41 C 5.691574 4.771242 3.079533 4.733025 6.754067 42 Cl 6.502475 6.485446 4.849075 6.491782 8.195406 43 Cl 6.296502 4.814345 3.033412 4.210034 7.374707 44 Cl 6.620083 3.958360 3.010139 4.652165 6.520376 26 27 28 29 30 26 H 0.000000 27 H 4.285377 0.000000 28 H 4.024916 2.521256 0.000000 29 H 5.663568 2.873124 3.017602 0.000000 30 H 3.824790 4.868367 4.256037 3.993672 0.000000 31 H 7.058764 4.775725 3.570661 2.542395 5.143153 32 H 4.708276 5.436617 3.511063 4.328716 2.788777 33 H 6.956547 6.814339 4.760412 5.003308 4.663636 34 H 7.749216 6.589165 4.750912 4.468090 5.483497 35 H 2.551840 5.782291 4.430102 6.095476 3.285181 36 H 2.692454 3.446321 3.358329 5.721215 5.688128 37 H 6.794081 3.012134 3.364167 2.121521 5.961180 38 H 5.429064 4.510832 4.732725 2.790920 2.417704 39 H 2.451053 4.608409 5.420487 6.824288 5.795090 40 H 4.349259 4.814503 6.142941 5.471657 4.198900 41 C 4.890460 5.461253 6.987969 6.424422 5.251866 42 Cl 6.361516 7.050933 8.496368 7.571325 6.084655 43 Cl 5.709131 5.091363 7.128774 6.403405 6.315046 44 Cl 4.229166 5.952256 7.211719 7.363830 5.703814 31 32 33 34 35 31 H 0.000000 32 H 4.018397 0.000000 33 H 3.476790 2.307276 0.000000 34 H 2.287747 3.500914 1.717652 0.000000 35 H 6.711805 3.171380 5.380434 6.617468 0.000000 36 H 6.911192 5.760684 7.609426 7.975954 4.485775 37 H 2.852794 5.746719 6.062274 5.104348 7.473503 38 H 4.507266 4.288896 5.397168 5.521695 5.570057 39 H 8.636325 7.013742 9.184372 9.744499 4.960339 40 H 7.793986 6.720572 8.625544 9.028945 5.897218 41 C 8.803376 7.747575 9.697977 10.099112 6.661316 42 Cl 9.913660 8.791926 10.646411 11.093830 7.796859 43 Cl 8.913149 8.576840 10.390990 10.530095 7.765174 44 Cl 9.585788 7.971190 10.124785 10.719534 6.192063 36 37 38 39 40 36 H 0.000000 37 H 5.966756 0.000000 38 H 6.686734 4.882643 0.000000 39 H 2.851798 7.581103 6.788146 0.000000 40 H 5.902254 6.991295 4.029978 4.332822 0.000000 41 C 6.319408 7.793838 5.098057 4.343233 1.099742 42 Cl 8.039664 9.098647 5.755404 5.968557 2.355760 43 Cl 6.412139 7.366447 5.697378 4.679321 2.359836 44 Cl 5.781916 8.645224 6.216889 3.271248 2.379911 41 42 43 44 41 C 0.000000 42 Cl 1.771615 0.000000 43 Cl 1.772576 2.911253 0.000000 44 Cl 1.773423 2.908651 2.909847 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405214 -0.939221 0.234045 2 6 0 -0.188361 -0.887173 0.206209 3 6 0 -1.158115 2.373062 -0.683459 4 6 0 2.161450 -0.111266 0.686352 5 6 0 1.601003 0.940283 1.648345 6 6 0 0.172898 1.284034 1.187449 7 6 0 0.226713 1.948661 -0.203174 8 6 0 0.816040 0.885162 -1.137363 9 6 0 2.238694 0.536890 -0.695279 10 6 0 2.965257 -0.338655 -1.698702 11 6 0 1.206442 -1.304634 0.721727 12 7 0 4.184126 -0.858577 -1.073129 13 7 0 3.504264 -0.495438 1.098133 14 7 0 5.553585 -1.454157 0.677644 15 8 0 -0.658032 0.148692 1.121676 16 8 0 -0.015395 -0.249337 -1.115475 17 8 0 -1.005507 -1.862778 0.114519 18 8 0 1.658263 0.404595 2.955088 19 8 0 1.073260 3.082357 -0.193528 20 8 0 3.341340 0.431139 -2.804439 21 8 0 1.690209 -2.384265 -0.040959 22 8 0 -1.637045 3.464404 0.087418 23 1 0 -1.847875 1.533330 -0.659792 24 1 0 -1.070355 2.727297 -1.711734 25 1 0 2.214728 1.840863 1.584531 26 1 0 -0.270506 1.966212 1.917543 27 1 0 0.835170 1.260448 -2.162143 28 1 0 2.816207 1.459753 -0.615371 29 1 0 2.343625 -1.179452 -1.999997 30 1 0 1.074633 -1.610860 1.762045 31 1 0 4.866430 -1.257090 -1.694709 32 1 0 3.660964 -0.619001 2.085134 33 1 0 5.736502 -1.532810 1.660142 34 1 0 6.280176 -1.724550 0.042125 35 1 0 1.454497 1.095922 3.584531 36 1 0 0.540782 3.813202 0.134358 37 1 0 3.133338 -0.043406 -3.608290 38 1 0 0.885599 -2.850150 -0.305253 39 1 0 -2.137515 3.121151 0.827565 40 1 0 -2.727210 -1.101104 0.054150 41 6 0 -3.775538 -0.797436 -0.080856 42 17 0 -4.800935 -2.193249 0.291821 43 17 0 -3.994941 -0.300573 -1.768166 44 17 0 -4.150592 0.549162 1.010491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3021297 0.1074750 0.1006698 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3475232273 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3017332776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68980 LenP2D= 141634. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000033 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2917 2838. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1291 324. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074081 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68980 LenP2D= 141634. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004705 0.000001659 0.000027821 2 6 0.000013220 -0.000010511 0.000016530 3 6 0.000028268 0.000006977 0.000000863 4 6 0.000011119 -0.000006980 -0.000019396 5 6 0.000010779 0.000001441 -0.000001766 6 6 0.000007014 -0.000013114 0.000007555 7 6 -0.000017444 0.000015956 -0.000009771 8 6 0.000006544 -0.000005996 0.000009203 9 6 0.000010752 0.000007790 -0.000009849 10 6 -0.000024581 0.000032716 0.000004538 11 6 -0.000006758 0.000005525 0.000007706 12 7 0.000026381 -0.000041257 -0.000004782 13 7 -0.000025846 -0.000012119 0.000015241 14 7 -0.000003327 0.000031165 -0.000061172 15 8 -0.000015288 0.000006100 0.000004335 16 8 -0.000010441 0.000016760 -0.000012502 17 8 0.000001258 -0.000003133 -0.000026321 18 8 0.000005683 -0.000002713 0.000001182 19 8 -0.000011017 -0.000005186 0.000010931 20 8 -0.000005071 -0.000025972 0.000004827 21 8 -0.000009505 -0.000008461 0.000004066 22 8 -0.000002115 -0.000013475 -0.000012627 23 1 -0.000001703 -0.000001014 0.000006456 24 1 -0.000006167 -0.000002134 0.000010977 25 1 -0.000008873 -0.000000289 0.000001447 26 1 -0.000001795 -0.000006244 0.000000412 27 1 0.000003253 0.000000550 0.000001972 28 1 -0.000003017 -0.000002188 0.000003237 29 1 0.000004026 -0.000000260 -0.000005308 30 1 0.000000337 0.000001386 0.000001036 31 1 -0.000010561 0.000023813 -0.000023780 32 1 0.000004111 0.000012331 -0.000009968 33 1 -0.000003300 -0.000016097 0.000012151 34 1 0.000003853 -0.000020149 0.000022164 35 1 -0.000009156 -0.000002819 0.000002309 36 1 -0.000006173 0.000006064 0.000002431 37 1 0.000010570 0.000002201 -0.000007480 38 1 0.000012781 0.000006384 -0.000007543 39 1 -0.000003943 0.000009223 0.000006434 40 1 0.000012338 -0.000017397 0.000023564 41 6 -0.000051252 0.000135637 -0.000119280 42 17 0.000004018 -0.000079231 0.000071428 43 17 0.000016019 -0.000030138 -0.000002106 44 17 0.000040302 0.000003199 0.000052832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135637 RMS 0.000023778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105076 RMS 0.000009891 Search for a local minimum. Step number 37 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -4.05D-07 DEPred=-2.33D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.43D-03 DXMaxT set to 2.02D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 1 ITU= -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00135 0.00217 0.00468 0.00816 0.00984 Eigenvalues --- 0.01089 0.01126 0.01283 0.01345 0.01443 Eigenvalues --- 0.01515 0.01536 0.01664 0.01716 0.01810 Eigenvalues --- 0.01921 0.02089 0.02201 0.02478 0.02589 Eigenvalues --- 0.02714 0.03009 0.03264 0.03407 0.03609 Eigenvalues --- 0.03829 0.04295 0.04633 0.04828 0.04960 Eigenvalues --- 0.05127 0.05173 0.05405 0.05499 0.05612 Eigenvalues --- 0.05672 0.05755 0.05963 0.06045 0.06111 Eigenvalues --- 0.06342 0.06542 0.06672 0.06860 0.07225 Eigenvalues --- 0.07693 0.07878 0.08037 0.08785 0.09085 Eigenvalues --- 0.10080 0.10346 0.11117 0.11520 0.11897 Eigenvalues --- 0.12409 0.13491 0.13863 0.13955 0.14429 Eigenvalues --- 0.15026 0.15497 0.15615 0.15969 0.15994 Eigenvalues --- 0.16008 0.16017 0.16115 0.16253 0.16371 Eigenvalues --- 0.16690 0.17169 0.18114 0.19455 0.20833 Eigenvalues --- 0.22147 0.22330 0.22600 0.23435 0.25052 Eigenvalues --- 0.25123 0.25890 0.26427 0.26762 0.27059 Eigenvalues --- 0.27790 0.28488 0.29268 0.29384 0.29827 Eigenvalues --- 0.30325 0.31014 0.31648 0.32672 0.34068 Eigenvalues --- 0.34344 0.34420 0.34571 0.34590 0.34626 Eigenvalues --- 0.34750 0.35210 0.35314 0.35639 0.36987 Eigenvalues --- 0.39040 0.39398 0.43080 0.43442 0.43679 Eigenvalues --- 0.44738 0.44908 0.45926 0.46455 0.46805 Eigenvalues --- 0.47293 0.47303 0.53771 0.55066 0.55431 Eigenvalues --- 0.56166 0.56287 0.56294 0.58514 0.59361 Eigenvalues --- 0.74269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.39283391D-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: 1.66703 -0.41018 -0.12718 -0.12967 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059836 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50992 0.00001 -0.00001 0.00003 0.00002 2.50994 R2 2.50366 -0.00001 0.00004 -0.00001 0.00003 2.50369 R3 2.52170 -0.00001 0.00001 -0.00001 -0.00000 2.52170 R4 2.91870 0.00001 -0.00003 0.00004 0.00001 2.91871 R5 2.75906 -0.00000 -0.00009 0.00000 -0.00009 2.75897 R6 2.79245 -0.00001 0.00009 -0.00001 0.00009 2.79253 R7 2.41112 0.00002 0.00002 0.00002 0.00004 2.41116 R8 2.88364 0.00001 0.00003 0.00002 0.00005 2.88368 R9 2.68225 -0.00001 0.00003 -0.00005 -0.00002 2.68223 R10 2.05405 -0.00000 -0.00001 -0.00001 -0.00002 2.05404 R11 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R12 2.89399 0.00000 -0.00003 0.00002 -0.00001 2.89398 R13 2.88762 -0.00001 0.00000 -0.00002 -0.00001 2.88761 R14 2.88913 0.00000 -0.00002 -0.00001 -0.00003 2.88910 R15 2.75168 0.00002 -0.00000 0.00004 0.00003 2.75171 R16 2.90924 -0.00001 0.00001 -0.00001 -0.00001 2.90923 R17 2.67102 -0.00000 0.00003 -0.00001 0.00002 2.67104 R18 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 R19 2.91438 -0.00001 0.00003 -0.00004 -0.00001 2.91438 R20 2.66161 0.00000 -0.00001 0.00001 -0.00000 2.66161 R21 2.06578 -0.00000 0.00001 -0.00001 0.00000 2.06579 R22 2.89754 -0.00001 0.00001 -0.00003 -0.00002 2.89752 R23 2.67381 0.00001 -0.00004 0.00004 -0.00000 2.67381 R24 2.89114 -0.00001 -0.00001 -0.00002 -0.00003 2.89111 R25 2.65831 0.00001 -0.00003 0.00002 -0.00000 2.65831 R26 2.06264 -0.00000 0.00001 -0.00000 0.00001 2.06265 R27 2.86674 0.00000 -0.00001 0.00001 0.00000 2.86674 R28 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 R29 2.76914 -0.00002 -0.00003 -0.00005 -0.00008 2.76906 R30 2.64337 0.00002 0.00003 0.00005 0.00008 2.64345 R31 2.05637 0.00000 0.00001 -0.00000 0.00001 2.05638 R32 2.65997 0.00000 -0.00002 0.00000 -0.00002 2.65995 R33 2.06440 0.00000 0.00002 0.00001 0.00003 2.06442 R34 1.89982 0.00000 0.00000 0.00000 0.00001 1.89983 R35 1.90290 0.00001 0.00000 0.00001 0.00002 1.90292 R36 1.89440 -0.00000 0.00001 -0.00000 0.00001 1.89441 R37 1.89438 0.00000 0.00001 0.00000 0.00001 1.89439 R38 3.55954 0.00001 -0.00029 0.00036 0.00007 3.55961 R39 1.80827 -0.00000 0.00000 -0.00001 -0.00000 1.80827 R40 1.81765 -0.00000 0.00003 -0.00001 0.00002 1.81768 R41 1.80727 0.00000 -0.00001 0.00000 -0.00000 1.80726 R42 1.82659 0.00001 0.00002 0.00002 0.00004 1.82663 R43 1.80873 0.00001 -0.00001 0.00001 0.00001 1.80873 R44 2.07821 0.00000 -0.00002 -0.00004 -0.00005 2.07816 R45 3.34787 -0.00011 0.00028 -0.00045 -0.00017 3.34770 R46 3.34968 0.00003 -0.00010 0.00013 0.00003 3.34971 R47 3.35128 0.00006 -0.00035 0.00022 -0.00013 3.35115 A1 2.10406 0.00000 0.00000 0.00002 0.00002 2.10408 A2 2.08730 -0.00001 0.00000 -0.00004 -0.00004 2.08726 A3 2.09169 0.00001 -0.00000 0.00003 0.00002 2.09172 A4 1.84729 -0.00000 0.00001 -0.00001 -0.00000 1.84729 A5 1.88546 0.00000 -0.00001 -0.00000 -0.00001 1.88545 A6 1.97761 0.00001 -0.00007 0.00001 -0.00006 1.97754 A7 1.86736 0.00000 -0.00001 0.00003 0.00002 1.86737 A8 1.96225 0.00000 0.00004 0.00002 0.00006 1.96232 A9 1.91850 -0.00001 0.00004 -0.00004 -0.00000 1.91849 A10 1.92743 0.00002 -0.00008 0.00007 -0.00001 1.92742 A11 1.93283 -0.00001 -0.00000 -0.00004 -0.00004 1.93279 A12 1.89011 -0.00001 0.00011 -0.00009 0.00002 1.89013 A13 1.94771 -0.00000 -0.00002 0.00001 -0.00001 1.94771 A14 1.86434 -0.00000 -0.00004 0.00001 -0.00003 1.86431 A15 1.89903 0.00001 0.00003 0.00004 0.00007 1.89910 A16 1.87048 -0.00000 0.00001 0.00001 0.00002 1.87050 A17 1.86798 0.00000 0.00002 -0.00000 0.00001 1.86800 A18 1.91878 -0.00000 0.00005 -0.00007 -0.00002 1.91876 A19 1.96447 -0.00000 -0.00004 0.00002 -0.00003 1.96444 A20 1.89757 -0.00000 -0.00003 -0.00001 -0.00005 1.89752 A21 1.94289 0.00000 0.00001 0.00005 0.00006 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Maximum Force 0.000105 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002677 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.101663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093143 -0.146045 0.667141 2 6 0 0.739307 1.297147 -1.414122 3 6 0 3.344534 -0.779840 -0.291350 4 6 0 -0.759467 0.512024 0.454404 5 6 0 0.318779 0.911167 1.466007 6 6 0 1.681746 0.832391 0.754546 7 6 0 1.972709 -0.629830 0.359960 8 6 0 0.864620 -1.010134 -0.629241 9 6 0 -0.496858 -0.942137 0.065295 10 6 0 -1.615196 -1.519207 -0.781842 11 6 0 -0.635956 1.468056 -0.732238 12 7 0 -2.899209 -1.150905 -0.179479 13 7 0 -2.075733 0.600457 1.070825 14 7 0 -4.321035 0.099348 1.128390 15 8 0 1.732301 1.638102 -0.399597 16 8 0 0.918499 -0.135373 -1.729576 17 8 0 0.867186 1.995132 -2.474529 18 8 0 0.005816 2.204193 1.943486 19 8 0 1.906770 -1.483963 1.486061 20 8 0 -1.524703 -2.915121 -0.787134 21 8 0 -1.661113 1.266071 -1.675397 22 8 0 4.372479 -0.580404 0.666865 23 1 0 3.446554 -0.101562 -1.134552 24 1 0 3.442741 -1.805335 -0.650863 25 1 0 0.313105 0.195091 2.290007 26 1 0 2.450159 1.201143 1.439072 27 1 0 1.031944 -2.021748 -1.003445 28 1 0 -0.456238 -1.544281 0.974891 29 1 0 -1.579183 -1.120557 -1.793741 30 1 0 -0.670928 2.492817 -0.355301 31 1 0 -3.703970 -1.656980 -0.506535 32 1 0 -2.248812 1.394911 1.664875 33 1 0 -4.490367 0.857381 1.762168 34 1 0 -5.090405 -0.501056 0.899191 35 1 0 0.577731 2.410431 2.682423 36 1 0 2.766117 -1.430756 1.914887 37 1 0 -1.638101 -3.238093 -1.680139 38 1 0 -1.262577 1.559706 -2.505630 39 1 0 4.614335 0.345672 0.669363 40 1 0 2.717944 2.110798 -2.805461 41 6 0 3.752699 2.187955 -3.169737 42 17 0 3.829553 3.538128 -4.314041 43 17 0 4.169873 0.666476 -3.977913 44 17 0 4.845146 2.478017 -1.803281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593705 0.000000 3 C 6.539426 3.515921 0.000000 4 C 2.434000 2.520740 4.366679 0.000000 5 C 3.660203 2.936149 3.886259 1.531427 0.000000 6 C 4.874888 2.409836 2.541270 2.480371 1.539500 7 C 5.098162 2.895149 1.525980 2.962690 2.516643 8 C 4.253368 2.440345 2.513401 2.475663 2.894720 9 C 2.781488 2.954856 3.861325 1.528056 2.462111 10 C 2.483838 3.724958 5.038470 2.527148 3.834032 11 C 3.255971 1.544514 4.592573 1.528847 2.460472 12 N 1.328201 4.555886 6.255760 2.783098 4.161154 13 N 1.324895 3.819004 5.756739 1.456143 2.446711 14 N 1.334425 5.788450 7.845355 3.648195 4.722384 15 O 5.254143 1.459983 2.908171 2.864660 2.450909 16 O 4.673075 1.477746 2.893005 2.829215 3.415649 17 O 5.489894 1.275931 4.313235 3.663913 4.123537 18 O 4.093436 3.554472 5.004596 2.380433 1.413453 19 O 5.240208 4.184329 2.392101 3.486704 2.873807 20 O 3.498957 4.823076 5.339916 3.724557 4.807863 21 O 3.087436 2.414798 5.581921 2.432613 3.730194 22 O 7.478247 4.588643 1.419374 5.251230 4.392710 23 H 6.783488 3.060022 1.086949 4.537828 4.191838 24 H 6.870819 4.185273 1.091116 4.924461 4.649695 25 H 3.788481 3.888026 4.099202 2.149487 1.091683 26 H 5.756647 3.328205 2.778229 3.427267 2.151185 27 H 4.829643 3.356986 2.719833 3.428480 3.899844 28 H 3.000507 3.900055 4.078432 2.142719 2.621273 29 H 3.049211 3.371172 5.159095 2.896793 4.284404 30 H 3.725065 2.130608 5.180570 2.141729 2.607355 31 H 2.008370 5.412328 7.106131 3.781281 5.164185 32 H 2.020622 4.291694 6.312043 2.112553 2.620320 33 H 2.039162 6.134468 8.263359 3.968518 4.818556 34 H 2.041798 6.524607 8.523105 4.470032 5.619156 35 H 4.906347 4.248199 5.164916 3.218092 1.947952 36 H 6.126849 4.757281 2.371865 4.282190 3.416952 37 H 4.145797 5.127498 5.726989 4.403595 5.562731 38 H 4.040672 2.295183 5.621564 3.180025 4.323793 39 H 7.723147 4.501340 1.949909 5.380672 4.405250 40 H 7.135897 2.552029 3.881901 5.027443 5.043862 41 C 8.187474 3.599479 4.154458 6.025179 5.908648 42 Cl 9.290264 4.793865 5.921329 7.276982 7.255026 43 Cl 8.659567 4.328920 4.045214 6.630813 6.672860 44 Cl 8.718091 4.289967 3.892480 6.354050 5.799247 6 7 8 9 10 6 C 0.000000 7 C 1.542221 0.000000 8 C 2.444884 1.533301 0.000000 9 C 2.893152 2.506616 1.529910 0.000000 10 C 4.331319 3.868820 2.536125 1.517015 0.000000 11 C 2.826011 3.521243 2.898924 2.542526 3.144060 12 N 5.078485 4.929310 3.793219 2.423797 1.465325 13 N 3.777892 4.290550 3.758976 2.425600 2.852621 14 N 6.058918 6.382272 5.586702 4.103559 3.686499 15 O 1.408464 2.403796 2.796205 3.441352 4.617408 16 O 2.773080 2.392072 1.406715 2.423977 3.038554 17 O 3.527379 4.018325 3.526573 4.115686 4.623634 18 O 2.470659 3.795774 4.205754 3.698604 4.890686 19 O 2.439517 1.414919 2.405223 2.844218 4.189138 20 O 5.167391 4.332468 3.059865 2.382387 1.398854 21 O 4.155407 4.576219 3.557369 3.043301 2.925461 22 O 3.040349 2.419821 3.764258 4.919673 6.231562 23 H 2.748729 2.164453 2.783384 4.206744 5.268343 24 H 3.468988 2.136486 2.698059 4.096148 5.067717 25 H 2.153362 2.675791 3.206048 2.626532 4.011661 26 H 1.093167 2.178279 3.417835 3.894332 5.372139 27 H 3.414510 2.163643 1.091508 2.155226 2.703517 28 H 3.204387 2.667236 2.145512 1.091601 2.104739 29 H 4.576181 4.182724 2.709322 2.158536 1.088190 30 H 3.086073 4.153473 3.834529 3.464984 4.143660 31 H 6.065742 5.833570 4.615786 3.335201 2.111339 32 H 4.073624 4.860413 4.554193 3.330134 3.857458 33 H 6.253871 6.778593 6.154862 4.697420 4.515170 34 H 6.903696 7.084838 6.169083 4.689415 3.992440 35 H 2.725026 4.072220 4.769663 4.386777 5.679095 36 H 2.764794 1.920619 3.203936 3.782426 5.145492 37 H 5.789466 4.899285 3.511667 3.101676 1.939595 38 H 4.452726 4.844868 3.827516 3.668133 3.546194 39 H 2.973926 2.832936 4.193441 5.305435 6.662645 40 H 3.921948 4.252800 4.232134 5.281723 6.004005 41 C 4.639655 4.854590 5.002289 6.190448 6.946898 42 Cl 6.133894 6.531923 6.561651 7.613750 8.227901 43 Cl 5.349250 5.032403 4.994929 6.380716 6.961257 44 Cl 4.388356 4.752812 5.421269 6.612566 7.665322 11 12 13 14 15 11 C 0.000000 12 N 3.505255 0.000000 13 N 2.465101 2.304048 0.000000 14 N 4.349150 2.301139 2.301262 0.000000 15 O 2.397542 5.410905 4.211884 6.430038 0.000000 16 O 2.445812 4.243702 4.165227 5.972921 2.361425 17 O 2.360683 5.417614 4.814087 6.594897 2.276234 18 O 2.848380 4.919637 2.768818 4.880205 2.965003 19 O 4.483383 5.097292 4.514151 6.435865 3.651498 20 O 4.472709 2.317535 4.014341 4.536048 5.611604 21 O 1.407585 3.100391 2.855991 4.037035 3.644357 22 O 5.589106 7.342971 6.567881 8.732254 3.609661 23 H 4.392317 6.502461 5.987669 8.093005 2.550540 24 H 5.230438 6.393028 6.261437 8.189614 3.853050 25 H 3.413959 4.269546 2.712429 4.778470 3.366060 26 H 3.782848 6.063627 4.580407 6.867281 2.021622 27 H 3.877393 4.109897 4.564670 6.139882 3.774869 28 H 3.467098 2.730462 2.689213 4.202587 4.099571 29 H 2.952522 2.085481 3.378489 4.188648 4.529875 30 H 1.092446 4.274677 2.754695 4.610132 2.551080 31 H 4.385146 1.005345 3.199256 2.477587 6.357834 32 H 2.890122 3.210270 1.006981 2.502081 4.491152 33 H 4.631573 3.214807 2.524762 1.002477 6.633577 34 H 5.136252 2.527285 3.214193 1.002470 7.267198 35 H 3.744464 5.741315 3.593623 5.635071 3.380587 36 H 5.194660 6.046537 5.318062 7.292978 3.980390 37 H 4.904147 2.863343 4.742762 5.120985 6.064378 38 H 1.883075 3.928989 3.791096 4.969196 3.662078 39 H 5.548855 7.708023 6.706944 8.950543 3.334542 40 H 3.994998 7.006204 6.347130 8.310736 2.642558 41 C 5.071484 8.021067 7.380592 9.381970 3.472467 42 Cl 6.087304 9.184654 8.514640 10.386402 4.830262 43 Cl 5.854308 8.228177 8.031295 9.924288 4.437360 44 Cl 5.675353 8.705219 7.725560 9.913205 3.516474 16 17 18 19 20 16 O 0.000000 17 O 2.257574 0.000000 18 O 4.449487 4.506054 0.000000 19 O 3.624320 5.373185 4.174369 0.000000 20 O 3.818958 5.716557 6.000512 4.357825 0.000000 21 O 2.936218 2.749990 4.093292 5.503390 4.276679 22 O 4.227406 5.365522 5.333993 2.750859 6.507056 23 H 2.597356 3.583965 5.160378 3.339099 5.722780 24 H 3.213128 4.939918 5.883826 2.651213 5.091728 25 H 4.078327 5.123276 2.061793 2.450575 4.745498 26 H 3.764649 4.295637 2.689862 2.739940 6.139963 27 H 2.024487 4.280953 5.253181 2.692986 2.716864 28 H 3.345007 5.116386 3.899068 2.418417 2.474985 29 H 2.685726 4.019418 5.247195 4.800108 2.058321 30 H 3.364861 2.665448 2.413650 5.084282 5.491922 31 H 5.017803 6.173038 5.888444 5.956575 2.531967 32 H 4.888346 5.215782 2.411620 5.058533 5.011293 33 H 6.514113 6.924410 4.697068 6.817733 5.433771 34 H 6.568947 7.287375 5.863480 7.090203 4.624460 35 H 5.105190 5.181738 0.956895 4.285316 6.694741 36 H 4.286470 5.882995 4.564311 0.961873 5.283502 37 H 4.020638 5.856122 6.741780 5.066351 0.956362 38 H 2.869258 2.174041 4.671061 5.936521 4.800627 39 H 4.432326 5.161967 5.129906 3.368304 7.102250 40 H 3.072590 1.883666 5.469630 5.656631 6.879939 41 C 3.937589 2.974336 6.339120 6.210225 7.718106 42 Cl 5.352410 3.813168 7.453655 7.909467 9.096788 43 Cl 4.033536 3.864353 7.400466 6.292935 7.445610 44 Cl 4.717393 4.062993 6.126365 5.928837 8.407941 21 22 23 24 25 21 O 0.000000 22 O 6.730520 0.000000 23 H 5.315186 2.081281 0.000000 24 H 6.044215 2.025161 1.771105 0.000000 25 H 4.557297 4.440101 4.651248 4.737620 0.000000 26 H 5.158168 2.732311 3.051784 3.793673 2.510623 27 H 4.302770 4.003322 3.087822 2.446036 4.034592 28 H 4.046459 4.933604 4.665081 4.232406 2.312322 29 H 2.390965 6.462866 5.170195 5.195653 4.689209 30 H 2.056217 5.993785 4.928660 5.956823 3.639439 31 H 3.752830 8.231945 7.344640 7.149708 5.233327 32 H 3.394025 6.981360 6.520232 6.928058 2.897201 33 H 4.470856 9.045273 8.503251 8.709017 4.877559 34 H 4.638026 9.466068 8.784952 8.770313 5.622892 35 H 5.031161 5.235235 5.395327 6.090300 2.265336 36 H 6.305822 2.204781 3.395414 2.679777 2.966709 37 H 4.504225 6.978454 5.999101 5.378398 5.599645 38 H 0.966612 6.811656 5.178376 6.074840 5.229060 39 H 6.762122 0.957140 2.194959 2.782528 4.598885 40 H 4.600734 4.694369 2.866591 4.528104 5.951215 41 C 5.691422 4.771526 3.078570 4.731508 6.753600 42 Cl 6.501700 6.485869 4.848008 6.490076 8.194799 43 Cl 6.297737 4.813494 3.032783 4.208068 7.374529 44 Cl 6.619409 3.959668 3.009566 4.652087 6.519674 26 27 28 29 30 26 H 0.000000 27 H 4.285353 0.000000 28 H 4.024918 2.521205 0.000000 29 H 5.663654 2.873099 3.017594 0.000000 30 H 3.824837 4.868383 4.256015 3.993809 0.000000 31 H 7.058864 4.775862 3.571427 2.541529 5.142279 32 H 4.708382 5.436621 3.511161 4.328742 2.788589 33 H 6.956541 6.814243 4.760460 5.003171 4.663308 34 H 7.749133 6.589058 4.750742 4.468148 5.483503 35 H 2.552310 5.782399 4.429955 6.095588 3.285377 36 H 2.693162 3.445764 3.358579 5.721170 5.688713 37 H 6.793391 3.011072 3.363776 2.121399 5.961036 38 H 5.428964 4.510897 4.732753 2.791207 2.417573 39 H 2.451109 4.608307 5.419962 6.824689 5.796048 40 H 4.349165 4.813293 6.142157 5.470881 4.199246 41 C 4.889942 5.460488 6.987323 6.424063 5.251901 42 Cl 6.361016 7.049743 8.495392 7.570316 6.084292 43 Cl 5.708503 5.091228 7.128718 6.404353 6.316026 44 Cl 4.228383 5.952154 7.211227 7.363548 5.702976 31 32 33 34 35 31 H 0.000000 32 H 4.018277 0.000000 33 H 3.476700 2.307157 0.000000 34 H 2.287887 3.500802 1.717593 0.000000 35 H 6.711650 3.171124 5.380004 6.616981 0.000000 36 H 6.912054 5.761633 7.610220 7.976272 4.486966 37 H 2.853959 5.746896 6.062821 5.105166 7.473131 38 H 4.505980 4.288698 5.396849 5.521939 5.570130 39 H 8.636409 7.013896 9.184316 9.744319 4.960828 40 H 7.792445 6.720495 8.625197 9.028651 5.898064 41 C 8.802164 7.747292 9.697538 10.098883 6.661658 42 Cl 9.911620 8.791321 10.645552 11.093171 7.797214 43 Cl 8.913267 8.577365 10.391570 10.531003 7.765625 44 Cl 9.584735 7.970286 10.123768 10.718834 6.191683 36 37 38 39 40 36 H 0.000000 37 H 5.965553 0.000000 38 H 6.686869 4.882758 0.000000 39 H 2.850077 7.580007 6.789150 0.000000 40 H 5.901408 6.989429 4.029658 4.334325 0.000000 41 C 6.318372 7.792408 5.097914 4.344550 1.099713 42 Cl 8.038672 9.096695 5.754501 5.970090 2.355580 43 Cl 6.410461 7.366002 5.698858 4.679491 2.359832 44 Cl 5.781492 8.644164 6.216178 3.273246 2.379959 41 42 43 44 41 C 0.000000 42 Cl 1.771526 0.000000 43 Cl 1.772591 2.911217 0.000000 44 Cl 1.773353 2.908467 2.909759 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405078 -0.939175 0.233546 2 6 0 -0.188254 -0.887456 0.206084 3 6 0 -1.158595 2.372962 -0.682632 4 6 0 2.161437 -0.111255 0.686289 5 6 0 1.600838 0.939881 1.648636 6 6 0 0.172654 1.283507 1.187907 7 6 0 0.226320 1.948575 -0.202507 8 6 0 0.815748 0.885463 -1.137055 9 6 0 2.238470 0.537308 -0.695154 10 6 0 2.965173 -0.337736 -1.698913 11 6 0 1.206684 -1.304818 0.721332 12 7 0 4.184113 -0.857695 -1.073609 13 7 0 3.504399 -0.495210 1.097850 14 7 0 5.553002 -1.455323 0.676884 15 8 0 -0.658015 0.147988 1.121908 16 8 0 -0.015522 -0.249160 -1.115458 17 8 0 -1.005166 -1.863264 0.114141 18 8 0 1.658199 0.403752 2.955205 19 8 0 1.072647 3.082428 -0.192362 20 8 0 3.341141 0.432553 -2.804398 21 8 0 1.690547 -2.384090 -0.041782 22 8 0 -1.637062 3.464854 0.087734 23 1 0 -1.848484 1.533370 -0.658191 24 1 0 -1.071097 2.726596 -1.711137 25 1 0 2.214438 1.840566 1.585112 26 1 0 -0.270858 1.965395 1.918208 27 1 0 0.834785 1.261096 -2.161714 28 1 0 2.815824 1.460256 -0.615010 29 1 0 2.343712 -1.178547 -2.000545 30 1 0 1.075011 -1.611402 1.761575 31 1 0 4.865594 -1.257594 -1.695206 32 1 0 3.661064 -0.619388 2.084787 33 1 0 5.736537 -1.532843 1.659364 34 1 0 6.280501 -1.723258 0.041350 35 1 0 1.455059 1.095011 3.584921 36 1 0 0.539511 3.813283 0.134467 37 1 0 3.132078 -0.041215 -3.608429 38 1 0 0.885920 -2.850068 -0.305938 39 1 0 -2.136976 3.122172 0.828525 40 1 0 -2.726686 -1.101172 0.052649 41 6 0 -3.775112 -0.797495 -0.081334 42 17 0 -4.799885 -2.193948 0.290233 43 17 0 -3.995632 -0.298583 -1.767910 44 17 0 -4.149973 0.547606 1.011810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3021099 0.1074867 0.1006789 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.4003689723 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3545779471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68980 LenP2D= 141635. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000221 -0.000022 -0.000031 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1555 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2910 2801. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074110 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68980 LenP2D= 141635. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020212 0.000000068 0.000039170 2 6 -0.000007462 -0.000008659 0.000006093 3 6 0.000012263 0.000003375 0.000004290 4 6 0.000010113 -0.000017676 -0.000016947 5 6 0.000006527 0.000007869 0.000003144 6 6 0.000007779 -0.000009015 0.000013503 7 6 -0.000010547 0.000022037 -0.000004199 8 6 0.000007939 -0.000011750 0.000014819 9 6 0.000002284 0.000004183 0.000001278 10 6 -0.000021006 0.000018650 0.000001180 11 6 -0.000003448 0.000013416 0.000017993 12 7 0.000016424 -0.000030467 -0.000017560 13 7 -0.000035728 -0.000006403 -0.000004497 14 7 -0.000009211 0.000036433 -0.000054284 15 8 -0.000002868 0.000000835 -0.000005213 16 8 -0.000006832 0.000029937 -0.000014874 17 8 0.000012252 -0.000024673 -0.000009095 18 8 0.000003751 -0.000006545 0.000004144 19 8 -0.000006147 -0.000018561 -0.000005305 20 8 -0.000005673 -0.000011719 0.000000871 21 8 -0.000003530 0.000002302 -0.000009210 22 8 0.000003481 -0.000005819 -0.000005011 23 1 -0.000000717 -0.000006637 -0.000000091 24 1 -0.000001577 0.000001697 0.000007810 25 1 -0.000005116 0.000000544 0.000000098 26 1 -0.000004038 -0.000004142 0.000000770 27 1 0.000004005 0.000003670 -0.000000323 28 1 0.000000220 0.000000524 0.000001736 29 1 0.000010665 -0.000000080 -0.000003695 30 1 -0.000001561 -0.000003665 -0.000004564 31 1 -0.000011740 0.000014900 -0.000017154 32 1 0.000005636 0.000008430 -0.000009437 33 1 -0.000002761 -0.000016729 0.000013134 34 1 0.000006815 -0.000020986 0.000018537 35 1 -0.000007184 -0.000002381 0.000001454 36 1 -0.000011541 0.000010621 0.000009791 37 1 0.000007577 0.000001338 -0.000007530 38 1 0.000001210 -0.000002416 -0.000000593 39 1 -0.000003282 0.000005781 0.000005068 40 1 0.000000003 -0.000003189 0.000051817 41 6 -0.000040395 0.000113916 -0.000133229 42 17 0.000002539 -0.000052138 0.000039673 43 17 0.000015361 -0.000039543 -0.000011190 44 17 0.000045309 0.000002670 0.000077628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133229 RMS 0.000022753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083036 RMS 0.000009938 Search for a local minimum. Step number 38 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.87D-07 DEPred=-2.10D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.72D-03 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 1 ITU= 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00123 0.00188 0.00437 0.00807 0.00982 Eigenvalues --- 0.01089 0.01126 0.01292 0.01350 0.01423 Eigenvalues --- 0.01508 0.01518 0.01667 0.01718 0.01804 Eigenvalues --- 0.01913 0.02070 0.02212 0.02358 0.02593 Eigenvalues --- 0.02607 0.03002 0.03256 0.03430 0.03681 Eigenvalues --- 0.03856 0.04306 0.04630 0.04829 0.04962 Eigenvalues --- 0.05120 0.05171 0.05408 0.05486 0.05614 Eigenvalues --- 0.05691 0.05763 0.05964 0.06084 0.06107 Eigenvalues --- 0.06348 0.06550 0.06661 0.06864 0.07229 Eigenvalues --- 0.07699 0.07851 0.08046 0.08773 0.09114 Eigenvalues --- 0.10115 0.10470 0.11110 0.11452 0.11895 Eigenvalues --- 0.12421 0.13314 0.13864 0.13923 0.14440 Eigenvalues --- 0.14968 0.15379 0.15534 0.15928 0.15994 Eigenvalues --- 0.16010 0.16017 0.16073 0.16143 0.16316 Eigenvalues --- 0.16640 0.17227 0.18180 0.19318 0.21276 Eigenvalues --- 0.22156 0.22309 0.22696 0.23406 0.24892 Eigenvalues --- 0.25065 0.25887 0.26176 0.26582 0.26935 Eigenvalues --- 0.27079 0.28465 0.29150 0.29382 0.29800 Eigenvalues --- 0.30418 0.30790 0.31950 0.32725 0.34069 Eigenvalues --- 0.34405 0.34478 0.34573 0.34616 0.34642 Eigenvalues --- 0.34807 0.35279 0.35337 0.36085 0.36986 Eigenvalues --- 0.39349 0.39448 0.43185 0.43508 0.43732 Eigenvalues --- 0.44766 0.45340 0.45799 0.46457 0.46867 Eigenvalues --- 0.47294 0.47305 0.53889 0.55082 0.55417 Eigenvalues --- 0.56165 0.56277 0.56300 0.58527 0.59614 Eigenvalues --- 0.74344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.98363069D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48055 -1.85016 0.36961 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072522 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50994 0.00002 0.00003 0.00002 0.00005 2.50999 R2 2.50369 -0.00002 0.00003 -0.00002 0.00001 2.50370 R3 2.52170 -0.00000 -0.00001 0.00002 0.00001 2.52171 R4 2.91871 0.00001 0.00002 0.00000 0.00002 2.91873 R5 2.75897 0.00000 -0.00011 0.00005 -0.00007 2.75890 R6 2.79253 -0.00002 0.00008 -0.00005 0.00004 2.79257 R7 2.41116 0.00000 0.00006 -0.00003 0.00004 2.41120 R8 2.88368 0.00001 0.00005 0.00002 0.00007 2.88376 R9 2.68223 -0.00000 -0.00004 0.00000 -0.00003 2.68219 R10 2.05404 -0.00000 -0.00002 0.00001 -0.00001 2.05403 R11 2.06191 -0.00000 -0.00000 -0.00000 -0.00000 2.06191 R12 2.89398 0.00001 -0.00001 0.00002 0.00001 2.89399 R13 2.88761 -0.00001 -0.00002 -0.00000 -0.00002 2.88759 R14 2.88910 0.00000 -0.00004 0.00002 -0.00002 2.88908 R15 2.75171 0.00001 0.00004 0.00001 0.00005 2.75177 R16 2.90923 -0.00000 -0.00001 -0.00001 -0.00002 2.90921 R17 2.67104 -0.00001 0.00002 -0.00000 0.00002 2.67105 R18 2.06298 -0.00000 -0.00001 -0.00000 -0.00001 2.06298 R19 2.91438 -0.00001 -0.00001 -0.00004 -0.00005 2.91433 R20 2.66161 0.00001 0.00000 0.00001 0.00001 2.66162 R21 2.06579 -0.00000 0.00000 -0.00001 -0.00001 2.06578 R22 2.89752 -0.00001 -0.00003 0.00000 -0.00003 2.89749 R23 2.67381 0.00001 0.00001 0.00000 0.00001 2.67382 R24 2.89111 0.00000 -0.00004 0.00001 -0.00003 2.89108 R25 2.65831 0.00001 0.00001 -0.00001 -0.00000 2.65830 R26 2.06265 -0.00000 0.00001 -0.00000 0.00001 2.06266 R27 2.86674 0.00001 0.00001 0.00000 0.00001 2.86675 R28 2.06283 0.00000 0.00001 -0.00000 0.00001 2.06284 R29 2.76906 -0.00001 -0.00010 -0.00003 -0.00013 2.76893 R30 2.64345 0.00001 0.00010 0.00002 0.00011 2.64356 R31 2.05638 0.00000 0.00001 0.00001 0.00002 2.05640 R32 2.65995 0.00001 -0.00002 0.00002 -0.00001 2.65994 R33 2.06442 -0.00000 0.00003 -0.00001 0.00002 2.06444 R34 1.89983 0.00001 0.00001 0.00000 0.00001 1.89984 R35 1.90292 0.00000 0.00002 0.00000 0.00002 1.90294 R36 1.89441 -0.00000 0.00001 0.00000 0.00002 1.89442 R37 1.89439 0.00000 0.00002 0.00000 0.00002 1.89441 R38 3.55961 0.00001 0.00015 -0.00037 -0.00022 3.55939 R39 1.80827 -0.00000 -0.00001 0.00000 -0.00001 1.80826 R40 1.81768 -0.00000 0.00002 -0.00001 0.00001 1.81769 R41 1.80726 0.00000 -0.00000 -0.00000 -0.00001 1.80726 R42 1.82663 -0.00000 0.00005 0.00001 0.00005 1.82668 R43 1.80873 0.00000 0.00001 -0.00000 0.00001 1.80874 R44 2.07816 0.00003 -0.00007 0.00011 0.00004 2.07819 R45 3.34770 -0.00006 -0.00029 -0.00011 -0.00040 3.34730 R46 3.34971 0.00005 0.00006 0.00014 0.00020 3.34991 R47 3.35115 0.00008 -0.00010 0.00023 0.00013 3.35128 A1 2.10408 0.00000 0.00003 0.00000 0.00003 2.10411 A2 2.08726 -0.00001 -0.00006 -0.00003 -0.00009 2.08717 A3 2.09172 0.00001 0.00003 0.00003 0.00006 2.09178 A4 1.84729 -0.00000 0.00000 -0.00001 -0.00001 1.84728 A5 1.88545 0.00000 -0.00001 0.00002 0.00001 1.88546 A6 1.97754 0.00000 -0.00007 0.00003 -0.00004 1.97750 A7 1.86737 0.00000 0.00002 0.00001 0.00003 1.86741 A8 1.96232 0.00000 0.00007 -0.00002 0.00005 1.96237 A9 1.91849 -0.00001 -0.00001 -0.00003 -0.00004 1.91845 A10 1.92742 0.00001 0.00000 0.00002 0.00002 1.92744 A11 1.93279 -0.00000 -0.00005 -0.00000 -0.00005 1.93274 A12 1.89013 -0.00001 0.00000 -0.00003 -0.00003 1.89010 A13 1.94771 -0.00000 0.00000 0.00000 0.00000 1.94771 A14 1.86431 -0.00000 -0.00004 0.00001 -0.00003 1.86427 A15 1.89910 0.00000 0.00008 0.00001 0.00009 1.89919 A16 1.87050 -0.00000 0.00003 0.00001 0.00003 1.87053 A17 1.86800 0.00000 0.00000 0.00001 0.00002 1.86801 A18 1.91876 -0.00000 -0.00003 -0.00000 -0.00004 1.91872 A19 1.96444 -0.00000 -0.00002 0.00000 -0.00001 1.96443 A20 1.89752 0.00000 -0.00005 -0.00002 -0.00007 1.89745 A21 1.94295 0.00000 0.00007 0.00000 0.00007 1.94302 A22 1.88046 -0.00000 -0.00001 -0.00001 -0.00001 1.88045 A23 1.88145 0.00000 -0.00001 0.00003 0.00001 1.88146 A24 1.90072 -0.00000 -0.00003 -0.00001 -0.00003 1.90069 A25 1.98117 0.00000 -0.00004 0.00000 -0.00003 1.98114 A26 1.89637 0.00000 0.00008 -0.00000 0.00008 1.89645 A27 1.92189 -0.00000 0.00001 -0.00002 -0.00001 1.92187 A28 1.91111 -0.00000 -0.00002 0.00002 -0.00000 1.91111 A29 1.96189 0.00000 -0.00009 0.00002 -0.00007 1.96182 A30 1.89197 -0.00000 0.00003 -0.00000 0.00003 1.89199 A31 1.90281 -0.00000 0.00011 -0.00005 0.00006 1.90287 A32 1.92562 0.00000 -0.00003 0.00001 -0.00002 1.92560 A33 1.87017 0.00000 -0.00000 0.00000 -0.00000 1.87017 A34 1.95197 0.00000 0.00005 -0.00004 0.00001 1.95199 A35 1.92830 -0.00001 -0.00003 0.00004 0.00001 1.92831 A36 1.89890 0.00001 -0.00002 0.00001 -0.00001 1.89889 A37 1.83784 0.00000 0.00001 0.00001 0.00003 1.83787 A38 1.93899 -0.00000 -0.00014 0.00003 -0.00010 1.93888 A39 1.90715 -0.00000 0.00013 -0.00007 0.00007 1.90722 A40 1.91688 -0.00000 -0.00004 0.00004 0.00000 1.91688 A41 1.89940 0.00000 -0.00002 0.00001 -0.00000 1.89939 A42 1.91800 0.00000 -0.00001 -0.00000 -0.00002 1.91798 A43 1.94072 0.00000 0.00004 -0.00006 -0.00002 1.94070 A44 1.91054 0.00000 -0.00002 0.00002 0.00001 1.91055 A45 1.87790 0.00000 0.00004 -0.00001 0.00003 1.87793 A46 1.88687 0.00000 0.00002 -0.00000 0.00002 1.88688 A47 1.95790 -0.00000 0.00006 -0.00006 0.00001 1.95791 A48 1.89563 0.00000 -0.00002 0.00001 -0.00000 1.89562 A49 1.96668 0.00000 0.00002 -0.00003 -0.00001 1.96666 A50 1.89721 -0.00000 -0.00002 0.00004 0.00003 1.89724 A51 1.85763 0.00000 -0.00007 0.00004 -0.00003 1.85760 A52 1.89738 0.00000 0.00004 -0.00001 0.00003 1.89741 A53 1.91136 0.00001 0.00001 0.00002 0.00003 1.91139 A54 1.93427 -0.00001 0.00005 -0.00004 0.00001 1.93428 A55 1.88500 -0.00001 -0.00004 -0.00000 -0.00004 1.88496 A56 1.89566 0.00001 -0.00002 0.00002 -0.00000 1.89566 A57 1.93897 -0.00000 -0.00004 0.00001 -0.00002 1.93895 A58 1.92347 -0.00000 -0.00001 -0.00003 -0.00004 1.92343 A59 1.91431 0.00000 -0.00002 -0.00004 -0.00006 1.91425 A60 1.85942 0.00000 -0.00003 0.00004 0.00001 1.85943 A61 1.95142 0.00000 0.00004 0.00001 0.00005 1.95148 A62 1.89251 0.00000 -0.00002 0.00002 -0.00000 1.89250 A63 1.92036 -0.00000 0.00004 0.00001 0.00005 1.92041 A64 2.18969 -0.00000 -0.00002 -0.00001 -0.00004 2.18965 A65 2.06159 -0.00001 -0.00019 -0.00002 -0.00020 2.06138 A66 2.02771 0.00001 -0.00003 0.00003 -0.00001 2.02770 A67 2.13052 -0.00000 -0.00013 0.00001 -0.00012 2.13040 A68 2.08551 0.00001 -0.00006 0.00004 -0.00002 2.08549 A69 2.04094 -0.00001 -0.00007 -0.00003 -0.00010 2.04084 A70 2.10948 0.00001 -0.00013 -0.00000 -0.00014 2.10934 A71 2.11418 -0.00001 -0.00008 -0.00005 -0.00014 2.11404 A72 2.05759 -0.00000 -0.00017 -0.00003 -0.00021 2.05738 A73 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A74 2.01661 -0.00000 -0.00002 0.00000 -0.00001 2.01660 A75 1.85258 0.00004 -0.00064 0.00062 -0.00002 1.85257 A76 1.90254 0.00000 -0.00001 -0.00000 -0.00001 1.90253 A77 1.85438 0.00000 -0.00013 0.00002 -0.00011 1.85426 A78 1.91013 -0.00000 -0.00003 0.00000 -0.00003 1.91010 A79 1.80456 0.00000 -0.00015 0.00005 -0.00010 1.80446 A80 1.89728 -0.00000 0.00004 0.00002 0.00006 1.89734 A81 1.88416 0.00002 -0.00005 0.00007 0.00002 1.88418 A82 1.88836 -0.00001 -0.00000 -0.00013 -0.00014 1.88822 A83 1.91334 -0.00003 0.00017 -0.00016 0.00001 1.91335 A84 1.92780 0.00000 0.00002 0.00015 0.00017 1.92797 A85 1.92447 0.00002 -0.00005 0.00007 0.00002 1.92449 A86 1.92488 -0.00001 -0.00008 -0.00001 -0.00009 1.92479 A87 3.25583 0.00003 0.00087 -0.00010 0.00076 3.25660 A88 3.02726 -0.00002 0.00167 -0.00121 0.00047 3.02773 D1 -0.03667 0.00001 -0.00109 0.00027 -0.00083 -0.03750 D2 -3.07579 0.00001 0.00188 0.00028 0.00216 -3.07364 D3 3.12187 0.00001 -0.00129 0.00015 -0.00114 3.12073 D4 0.08275 0.00001 0.00168 0.00016 0.00184 0.08459 D5 0.18198 -0.00001 0.00125 -0.00029 0.00095 0.18293 D6 3.07201 -0.00001 0.00001 -0.00020 -0.00019 3.07182 D7 -2.97661 -0.00001 0.00144 -0.00017 0.00127 -2.97535 D8 -0.08658 -0.00001 0.00021 -0.00008 0.00013 -0.08646 D9 -3.13278 -0.00002 -0.00265 -0.00057 -0.00322 -3.13600 D10 0.07705 0.00003 0.00415 0.00078 0.00493 0.08198 D11 0.02564 -0.00002 -0.00284 -0.00069 -0.00353 0.02211 D12 -3.04771 0.00002 0.00396 0.00066 0.00462 -3.04309 D13 -1.07101 -0.00000 0.00003 -0.00004 -0.00001 -1.07102 D14 3.05651 0.00000 -0.00000 -0.00000 -0.00001 3.05650 D15 0.97862 0.00000 -0.00002 -0.00001 -0.00003 0.97859 D16 0.92424 0.00000 0.00005 -0.00002 0.00003 0.92427 D17 -1.23142 0.00000 0.00002 0.00001 0.00003 -1.23139 D18 2.97388 0.00000 0.00001 0.00000 0.00001 2.97388 D19 3.05406 -0.00001 -0.00001 -0.00003 -0.00005 3.05401 D20 0.89840 -0.00000 -0.00005 0.00000 -0.00004 0.89836 D21 -1.17949 -0.00000 -0.00006 -0.00001 -0.00007 -1.17956 D22 1.04150 0.00000 0.00009 0.00001 0.00010 1.04160 D23 -0.96617 -0.00000 0.00009 -0.00001 0.00008 -0.96609 D24 -3.07403 0.00001 0.00004 0.00003 0.00008 -3.07395 D25 -1.02676 0.00000 0.00004 -0.00005 -0.00001 -1.02677 D26 0.95516 0.00000 0.00006 -0.00005 0.00000 0.95517 D27 3.09066 -0.00000 0.00015 -0.00008 0.00006 3.09072 D28 2.81521 -0.00001 0.00093 -0.00004 0.00089 2.81609 D29 0.72150 -0.00001 0.00093 -0.00004 0.00089 0.72239 D30 -1.35670 -0.00001 0.00086 -0.00002 0.00084 -1.35586 D31 1.21966 -0.00000 0.00096 -0.00023 0.00073 1.22039 D32 -3.02239 0.00000 0.00098 -0.00021 0.00078 -3.02161 D33 -0.92875 -0.00000 0.00111 -0.00025 0.00086 -0.92790 D34 -0.94679 -0.00001 0.00099 -0.00024 0.00074 -0.94605 D35 1.09434 -0.00000 0.00101 -0.00022 0.00079 1.09513 D36 -3.09521 -0.00001 0.00114 -0.00027 0.00087 -3.09434 D37 -3.02779 -0.00000 0.00091 -0.00023 0.00068 -3.02711 D38 -0.98666 0.00000 0.00094 -0.00021 0.00073 -0.98593 D39 1.10698 -0.00000 0.00107 -0.00026 0.00081 1.10779 D40 -1.59217 -0.00000 0.00059 0.00019 0.00077 -1.59139 D41 0.56568 0.00000 0.00053 0.00020 0.00073 0.56641 D42 2.63932 0.00000 0.00060 0.00021 0.00082 2.64013 D43 1.10526 -0.00000 -0.00005 0.00001 -0.00004 1.10522 D44 -3.03354 0.00000 -0.00011 0.00003 -0.00008 -3.03362 D45 -0.94866 -0.00000 -0.00012 0.00002 -0.00010 -0.94876 D46 -1.00597 -0.00000 -0.00005 0.00000 -0.00005 -1.00602 D47 1.13842 0.00000 -0.00011 0.00002 -0.00009 1.13833 D48 -3.05988 -0.00000 -0.00012 0.00001 -0.00011 -3.05999 D49 -3.11851 -0.00000 -0.00012 -0.00001 -0.00012 -3.11863 D50 -0.97412 0.00000 -0.00017 0.00001 -0.00016 -0.97428 D51 1.11077 -0.00000 -0.00019 -0.00000 -0.00019 1.11058 D52 -1.10621 -0.00000 0.00003 0.00002 0.00005 -1.10616 D53 2.99789 -0.00000 -0.00005 0.00010 0.00005 2.99794 D54 0.94947 -0.00000 0.00001 0.00008 0.00009 0.94956 D55 0.94284 0.00000 0.00004 0.00004 0.00008 0.94292 D56 -1.23624 0.00000 -0.00004 0.00012 0.00008 -1.23616 D57 2.99852 -0.00000 0.00002 0.00010 0.00012 2.99864 D58 3.10376 0.00000 0.00008 0.00004 0.00012 3.10388 D59 0.92468 0.00000 -0.00000 0.00012 0.00012 0.92480 D60 -1.12374 0.00000 0.00006 0.00009 0.00015 -1.12358 D61 1.09927 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-0.00000 0.00007 -0.00004 0.00003 3.07363 D80 -1.09191 -0.00000 0.00014 -0.00008 0.00006 -1.09185 D81 0.97201 -0.00000 0.00010 -0.00006 0.00003 0.97204 D82 0.92911 -0.00000 0.00003 -0.00002 0.00001 0.92913 D83 3.04679 -0.00000 0.00010 -0.00005 0.00004 3.04683 D84 -1.17248 0.00000 0.00006 -0.00004 0.00002 -1.17246 D85 2.97349 -0.00000 -0.00097 -0.00010 -0.00107 2.97242 D86 -1.22828 -0.00000 -0.00101 -0.00008 -0.00109 -1.22938 D87 0.90209 -0.00000 -0.00093 -0.00010 -0.00103 0.90107 D88 -3.09394 0.00000 0.00005 0.00001 0.00006 -3.09388 D89 1.09428 0.00000 0.00006 -0.00003 0.00002 1.09430 D90 -0.96842 0.00001 -0.00004 0.00002 -0.00002 -0.96843 D91 1.03628 -0.00000 0.00011 -0.00000 0.00011 1.03639 D92 -1.05868 0.00000 0.00011 -0.00004 0.00007 -1.05861 D93 -3.12138 0.00001 0.00001 0.00002 0.00003 -3.12135 D94 -1.01298 -0.00000 0.00006 0.00002 0.00008 -1.01290 D95 -3.10795 0.00000 0.00006 -0.00002 0.00004 -3.10790 D96 1.11254 0.00000 -0.00003 0.00004 0.00000 1.11255 D97 -1.04091 -0.00000 -0.00013 0.00003 -0.00010 -1.04101 D98 1.08150 -0.00000 -0.00014 0.00003 -0.00011 1.08140 D99 -3.11763 -0.00000 -0.00011 0.00002 -0.00009 -3.11773 D100 3.07775 -0.00000 -0.00011 0.00007 -0.00003 3.07772 D101 -1.07721 -0.00000 -0.00010 0.00003 -0.00006 -1.07727 D102 0.97500 -0.00000 -0.00006 0.00002 -0.00003 0.97497 D103 -1.09490 -0.00000 -0.00006 0.00006 0.00000 -1.09489 D104 1.03333 -0.00000 -0.00004 0.00002 -0.00003 1.03330 D105 3.08554 -0.00000 -0.00001 0.00001 0.00001 3.08554 D106 0.98909 -0.00000 -0.00014 0.00007 -0.00007 0.98902 D107 3.11732 -0.00001 -0.00013 0.00003 -0.00010 3.11722 D108 -1.11366 -0.00000 -0.00009 0.00002 -0.00007 -1.11373 D109 0.69577 0.00001 -0.00166 0.00062 -0.00105 0.69472 D110 -1.46042 0.00001 -0.00162 0.00063 -0.00099 -1.46141 D111 2.80247 0.00001 -0.00164 0.00064 -0.00100 2.80147 D112 1.12990 -0.00000 0.00000 -0.00006 -0.00006 1.12985 D113 -2.97943 -0.00000 0.00011 -0.00015 -0.00005 -2.97948 D114 -0.92477 0.00000 0.00002 -0.00009 -0.00007 -0.92484 D115 -0.97350 0.00000 0.00002 -0.00006 -0.00004 -0.97354 D116 1.20035 -0.00000 0.00013 -0.00016 -0.00003 1.20032 D117 -3.02817 0.00000 0.00004 -0.00010 -0.00006 -3.02822 D118 -3.04603 -0.00000 -0.00005 -0.00002 -0.00007 -3.04610 D119 -0.87218 -0.00000 0.00006 -0.00012 -0.00006 -0.87223 D120 1.18249 -0.00000 -0.00003 -0.00006 -0.00009 1.18240 D121 -1.04356 0.00000 -0.00005 0.00005 0.00000 -1.04356 D122 1.07012 -0.00000 -0.00008 0.00007 -0.00001 1.07011 D123 -3.12104 0.00000 -0.00005 0.00005 0.00000 -3.12104 D124 -0.79279 -0.00000 0.00013 -0.00015 -0.00002 -0.79281 D125 -2.84860 -0.00000 0.00015 -0.00014 0.00000 -2.84860 D126 1.28939 0.00000 0.00015 -0.00015 0.00000 1.28939 D127 -2.92715 -0.00000 0.00004 -0.00008 -0.00003 -2.92718 D128 1.30023 -0.00000 0.00006 -0.00008 -0.00001 1.30021 D129 -0.84497 0.00000 0.00007 -0.00008 -0.00001 -0.84498 D130 1.27818 -0.00000 0.00010 -0.00014 -0.00004 1.27815 D131 -0.77763 -0.00000 0.00012 -0.00013 -0.00002 -0.77765 D132 -2.92282 0.00000 0.00012 -0.00014 -0.00002 -2.92284 D133 0.35926 -0.00000 0.00037 -0.00004 0.00033 0.35959 D134 -2.88303 -0.00001 -0.00256 -0.00005 -0.00261 -2.88564 D135 2.43172 0.00000 0.00038 -0.00003 0.00035 2.43208 D136 -0.81057 -0.00000 -0.00255 -0.00004 -0.00259 -0.81316 D137 -1.74690 0.00000 0.00030 0.00000 0.00030 -1.74660 D138 1.29399 -0.00000 -0.00262 -0.00001 -0.00264 1.29135 D139 -2.35244 0.00001 0.00159 0.00019 0.00178 -2.35066 D140 1.86721 0.00001 0.00156 0.00020 0.00175 1.86897 D141 -0.21004 -0.00000 0.00163 0.00016 0.00179 -0.20824 D142 -0.52909 0.00000 -0.00027 0.00025 -0.00002 -0.52911 D143 -2.66825 0.00000 -0.00027 0.00031 0.00004 -2.66820 D144 1.51087 0.00000 -0.00029 0.00027 -0.00002 1.51085 D145 -2.85265 -0.00001 -0.00050 0.00006 -0.00044 -2.85309 D146 1.39541 -0.00001 -0.00074 0.00017 -0.00057 1.39484 D147 -0.74266 0.00001 -0.00128 0.00055 -0.00073 -0.74339 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003841 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.951839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093164 -0.145882 0.666782 2 6 0 0.739329 1.297417 -1.413783 3 6 0 3.344633 -0.779637 -0.291049 4 6 0 -0.759458 0.512078 0.454590 5 6 0 0.318736 0.911195 1.466265 6 6 0 1.681718 0.832502 0.754847 7 6 0 1.972718 -0.629660 0.360173 8 6 0 0.864714 -1.009936 -0.629112 9 6 0 -0.496796 -0.942023 0.065333 10 6 0 -1.615063 -1.519026 -0.781954 11 6 0 -0.635992 1.468211 -0.731958 12 7 0 -2.899087 -1.150876 -0.179686 13 7 0 -2.075742 0.600287 1.071073 14 7 0 -4.321351 0.100130 1.126931 15 8 0 1.732214 1.638365 -0.399199 16 8 0 0.918613 -0.135083 -1.729370 17 8 0 0.867167 1.995468 -2.474175 18 8 0 0.005755 2.204210 1.943786 19 8 0 1.906749 -1.483761 1.486302 20 8 0 -1.524562 -2.914998 -0.787418 21 8 0 -1.661023 1.266217 -1.675249 22 8 0 4.372500 -0.581239 0.667439 23 1 0 3.446956 -0.100747 -1.133718 24 1 0 3.442556 -1.804918 -0.651245 25 1 0 0.312979 0.195092 2.290236 26 1 0 2.450122 1.201208 1.439405 27 1 0 1.032105 -2.021527 -1.003355 28 1 0 -0.456266 -1.544277 0.974868 29 1 0 -1.578991 -1.120266 -1.793818 30 1 0 -0.671036 2.492946 -0.354928 31 1 0 -3.704124 -1.655341 -0.508567 32 1 0 -2.248957 1.394928 1.664851 33 1 0 -4.490270 0.856587 1.762711 34 1 0 -5.089924 -0.502311 0.900381 35 1 0 0.576991 2.410028 2.683361 36 1 0 2.766420 -1.431164 1.914571 37 1 0 -1.636315 -3.237726 -1.680716 38 1 0 -1.262324 1.559977 -2.505391 39 1 0 4.614212 0.344875 0.671183 40 1 0 2.717735 2.109961 -2.805903 41 6 0 3.752275 2.187347 -3.170800 42 17 0 3.828085 3.537092 -4.315349 43 17 0 4.169332 0.665535 -3.978636 44 17 0 4.845484 2.478023 -1.804994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593459 0.000000 3 C 6.539443 3.516005 0.000000 4 C 2.433951 2.520702 4.366700 0.000000 5 C 3.660279 2.936110 3.886273 1.531431 0.000000 6 C 4.874883 2.409814 2.541295 2.480356 1.539489 7 C 5.098158 2.895133 1.526018 2.962645 2.516611 8 C 4.253319 2.440350 2.513428 2.475655 2.894726 9 C 2.781493 2.954806 3.861341 1.528045 2.462137 10 C 2.483776 3.724879 5.038479 2.527150 3.834064 11 C 3.255682 1.544527 4.592667 1.528834 2.460479 12 N 1.328227 4.555788 6.255738 2.783116 4.161211 13 N 1.324901 3.819048 5.756738 1.456172 2.446705 14 N 1.334430 5.787850 7.845506 3.648127 4.722646 15 O 5.253963 1.459949 2.908319 2.864596 2.450847 16 O 4.672902 1.477765 2.893059 2.829208 3.415645 17 O 5.489554 1.275950 4.313360 3.663880 4.123528 18 O 4.093528 3.554388 5.004591 2.380455 1.413461 19 O 5.240293 4.184294 2.392128 3.486612 2.873674 20 O 3.499030 4.823067 5.339963 3.724623 4.807971 21 O 3.087096 2.414752 5.581945 2.432645 3.730227 22 O 7.478347 4.589201 1.419356 5.251441 4.393004 23 H 6.783584 3.060154 1.086946 4.537863 4.191623 24 H 6.870607 4.184899 1.091115 4.924253 4.649664 25 H 3.788625 3.888014 4.099275 2.149464 1.091680 26 H 5.756701 3.328176 2.778195 3.427267 2.151194 27 H 4.829622 3.357016 2.719826 3.428478 3.899844 28 H 3.000609 3.900041 4.078486 2.142711 2.621343 29 H 3.049049 3.371087 5.159110 2.896813 4.284431 30 H 3.724783 2.130632 5.180682 2.141723 2.607360 31 H 2.008280 5.411328 7.106275 3.781063 5.164346 32 H 2.020624 4.291544 6.312094 2.112525 2.620397 33 H 2.039095 6.134587 8.263224 3.968479 4.818444 34 H 2.041730 6.524919 8.522803 4.469972 5.618882 35 H 4.906047 4.248629 5.165357 3.218031 1.947952 36 H 6.127287 4.757330 2.371408 4.282470 3.417423 37 H 4.146403 5.126642 5.725663 4.403344 5.562307 38 H 4.040373 2.295030 5.621491 3.180009 4.323740 39 H 7.722985 4.502126 1.949936 5.380632 4.404996 40 H 7.135468 2.551923 3.881658 5.027416 5.044170 41 C 8.187248 3.599573 4.154772 6.025422 5.909325 42 Cl 9.289220 4.793291 5.921390 7.276578 7.255200 43 Cl 8.659223 4.329280 4.045608 6.630989 6.673409 44 Cl 8.718755 4.290383 3.893190 6.355001 5.800649 6 7 8 9 10 6 C 0.000000 7 C 1.542196 0.000000 8 C 2.444876 1.533286 0.000000 9 C 2.893146 2.506592 1.529894 0.000000 10 C 4.331306 3.868798 2.536105 1.517020 0.000000 11 C 2.826039 3.521247 2.898949 2.542494 3.143989 12 N 5.078476 4.929260 3.793158 2.423769 1.465257 13 N 3.777887 4.290476 3.758953 2.425551 2.852616 14 N 6.059015 6.382462 5.586699 4.103693 3.686395 15 O 1.408469 2.403835 2.796232 3.441319 4.617346 16 O 2.773064 2.392056 1.406713 2.423942 3.038488 17 O 3.527402 4.018341 3.526572 4.115622 4.623499 18 O 2.470629 3.795734 4.205752 3.698638 4.890726 19 O 2.439415 1.414923 2.405270 2.844233 4.189200 20 O 5.167453 4.332517 3.059896 2.382460 1.398913 21 O 4.155405 4.576174 3.557333 3.043250 2.925349 22 O 3.040824 2.419857 3.764225 4.919628 6.231460 23 H 2.748400 2.164448 2.783744 4.206977 5.268709 24 H 3.468953 2.136497 2.697732 4.095921 5.067380 25 H 2.153406 2.675835 3.206103 2.626587 4.011721 26 H 1.093164 2.178242 3.417812 3.894334 5.372136 27 H 3.414493 2.163621 1.091511 2.155218 2.703521 28 H 3.204444 2.667271 2.145520 1.091607 2.104726 29 H 4.576159 4.182704 2.709319 2.158555 1.088200 30 H 3.086118 4.153489 3.834564 3.464966 4.143604 31 H 6.065713 5.833804 4.615773 3.335436 2.111278 32 H 4.073652 4.860420 4.554183 3.330145 3.857435 33 H 6.253784 6.778367 6.154720 4.697225 4.515050 34 H 6.903481 7.084417 6.168853 4.689080 3.992320 35 H 2.725467 4.072464 4.769844 4.386722 5.678994 36 H 2.765090 1.920553 3.203785 3.782528 5.145519 37 H 5.788616 4.898199 3.510565 3.101200 1.939627 38 H 4.452613 4.844736 3.827423 3.668060 3.546114 39 H 2.973937 2.832655 4.193449 5.305239 6.662552 40 H 3.922266 4.252600 4.231532 5.281270 6.003254 41 C 4.640422 4.854907 5.002080 6.190325 6.946374 42 Cl 6.134215 6.531823 6.560897 7.612979 8.226608 43 Cl 5.349950 5.032683 4.994699 6.380492 6.960626 44 Cl 4.389754 4.753780 5.421724 6.613229 7.665617 11 12 13 14 15 11 C 0.000000 12 N 3.505171 0.000000 13 N 2.465176 2.304097 0.000000 14 N 4.348447 2.301108 2.301312 0.000000 15 O 2.397516 5.410823 4.211869 6.429689 0.000000 16 O 2.445849 4.243605 4.165262 5.972521 2.361444 17 O 2.360679 5.417456 4.814148 6.594012 2.276259 18 O 2.848357 4.919740 2.768904 4.880395 2.964864 19 O 4.483342 5.097293 4.513969 6.436389 3.651472 20 O 4.472712 2.317495 4.014350 4.536271 5.611632 21 O 1.407582 3.100299 2.856175 4.036003 3.644291 22 O 5.589593 7.342893 6.568009 8.732608 3.610466 23 H 4.392438 6.502708 5.987717 8.093052 2.550366 24 H 5.230148 6.392698 6.261231 8.189590 3.852920 25 H 3.413948 4.269604 2.712293 4.779050 3.366054 26 H 3.782883 6.063645 4.580417 6.867522 2.021623 27 H 3.877432 4.109835 4.564633 6.139955 3.774913 28 H 3.467080 2.730409 2.689072 4.203104 4.099599 29 H 2.952458 2.085429 3.378559 4.188160 4.529800 30 H 1.092456 4.274618 2.754785 4.609369 2.551055 31 H 4.384052 1.005352 3.199179 2.477398 6.357219 32 H 2.889934 3.210312 1.006991 2.502135 4.491023 33 H 4.631730 3.214759 2.524678 1.002486 6.633577 34 H 5.136633 2.527241 3.214055 1.002479 7.267254 35 H 3.744696 5.741097 3.593276 5.634879 3.381150 36 H 5.194891 6.046688 5.318347 7.293952 3.980592 37 H 4.903736 2.864023 4.742971 5.121873 6.063459 38 H 1.883024 3.928947 3.791273 4.968155 3.661892 39 H 5.549354 7.707847 6.706760 8.950525 3.335377 40 H 3.995068 7.005623 6.347242 8.309954 2.643081 41 C 5.071685 8.020668 7.380923 9.381386 3.473298 42 Cl 6.086784 9.183441 8.514314 10.384817 4.830536 43 Cl 5.854600 8.227631 8.031486 9.923618 4.438278 44 Cl 5.676064 8.705683 7.726644 9.913699 3.517632 16 17 18 19 20 16 O 0.000000 17 O 2.257571 0.000000 18 O 4.449457 4.505993 0.000000 19 O 3.624347 5.373187 4.174231 0.000000 20 O 3.818940 5.716484 6.000636 4.357997 0.000000 21 O 2.936169 2.749879 4.093335 5.503343 4.276614 22 O 4.227657 5.366238 5.334440 2.750456 6.506795 23 H 2.597788 3.584167 5.160012 3.339082 5.723279 24 H 3.212631 4.939497 5.883783 2.651594 5.091472 25 H 4.078362 5.123288 2.061788 2.450503 4.745648 26 H 3.764615 4.295660 2.689859 2.739802 6.140033 27 H 2.024513 4.280977 5.253179 2.693063 2.716886 28 H 3.344999 5.116362 3.899156 2.418485 2.475032 29 H 2.685659 4.019250 5.247213 4.800178 2.058365 30 H 3.364907 2.665475 2.413607 5.084221 5.491940 31 H 5.017094 6.171606 5.888410 5.957419 2.532781 32 H 4.888268 5.215593 2.411736 5.058521 5.011370 33 H 6.514142 6.924622 4.697140 6.817294 5.433547 34 H 6.569091 7.287898 5.863438 7.089428 4.624016 35 H 5.105534 5.182300 0.956892 4.285184 6.694679 36 H 4.286318 5.883031 4.564873 0.961880 5.283468 37 H 4.019505 5.855195 6.741519 5.065540 0.956360 38 H 2.869132 2.173789 4.671000 5.936412 4.800583 39 H 4.432885 5.163146 5.129768 3.367296 7.102030 40 H 3.071805 1.883548 5.470215 5.656462 6.879068 41 C 3.937136 2.974215 6.340006 6.210604 7.717477 42 Cl 5.351372 3.812291 7.454096 7.909466 9.095416 43 Cl 4.033282 3.864766 7.401214 6.293195 7.444764 44 Cl 4.717453 4.062963 6.127911 5.929968 8.408188 21 22 23 24 25 21 O 0.000000 22 O 6.730875 0.000000 23 H 5.315383 2.081267 0.000000 24 H 6.043755 2.025121 1.771157 0.000000 25 H 4.557309 4.440255 4.651107 4.737785 0.000000 26 H 5.158178 2.732871 3.051185 3.793750 2.510689 27 H 4.302748 4.003026 3.088348 2.445644 4.034636 28 H 4.046410 4.933450 4.665303 4.232374 2.312431 29 H 2.390835 6.462862 5.170619 5.195206 4.689267 30 H 2.056254 5.994422 4.928652 5.956599 3.639411 31 H 3.751121 8.232165 7.344762 7.149669 5.233978 32 H 3.393891 6.981673 6.520158 6.927961 2.897280 33 H 4.471242 9.045201 8.503256 8.708647 4.877199 34 H 4.638850 9.465620 8.785052 8.769695 5.622227 35 H 5.031350 5.236173 5.395441 6.090717 2.264992 36 H 6.305943 2.203906 3.394879 2.679601 2.967356 37 H 4.504014 6.976863 5.998291 5.376587 5.599326 38 H 0.966640 6.811968 5.178496 6.074231 5.229009 39 H 6.762631 0.957145 2.195161 2.782661 4.598301 40 H 4.600413 4.695201 2.866217 4.527051 5.951487 41 C 5.691129 4.773031 3.078684 4.730989 6.754313 42 Cl 6.500562 6.487312 4.847877 6.489326 8.195040 43 Cl 6.297575 4.814742 3.033574 4.207478 7.375061 44 Cl 6.619663 3.961783 3.009410 4.652195 6.521218 26 27 28 29 30 26 H 0.000000 27 H 4.285309 0.000000 28 H 4.024993 2.521187 0.000000 29 H 5.663632 2.873139 3.017602 0.000000 30 H 3.824898 4.868430 4.256013 3.993756 0.000000 31 H 7.058981 4.776063 3.572324 2.540544 5.141158 32 H 4.708471 5.436622 3.511231 4.328677 2.788366 33 H 6.956460 6.814052 4.760046 5.003239 4.663541 34 H 7.748859 6.588739 4.749951 4.468470 5.483971 35 H 2.552898 5.782533 4.429796 6.095602 3.285673 36 H 2.693550 3.445384 3.358800 5.721137 5.689056 37 H 6.792515 3.009722 3.363393 2.121253 5.960711 38 H 5.428848 4.510841 4.732687 2.791114 2.417549 39 H 2.450869 4.608191 5.419489 6.824854 5.796633 40 H 4.349723 4.812455 6.141821 5.469967 4.199728 41 C 4.891018 5.460015 6.987374 6.423300 5.252447 42 Cl 6.361787 7.048762 8.494843 7.568723 6.084181 43 Cl 5.709448 5.090657 7.128578 6.403572 6.316632 44 Cl 4.230147 5.952347 7.212148 7.363538 5.703938 31 32 33 34 35 31 H 0.000000 32 H 4.018134 0.000000 33 H 3.476567 2.307135 0.000000 34 H 2.288024 3.500718 1.717499 0.000000 35 H 6.711451 3.170768 5.379397 6.616243 0.000000 36 H 6.913016 5.762219 7.610284 7.975807 4.487693 37 H 2.855470 5.747141 6.063468 5.106072 7.472684 38 H 4.504216 4.288543 5.397323 5.522937 5.570351 39 H 8.636399 7.013778 9.183947 9.743743 4.961136 40 H 7.790733 6.720635 8.625457 9.028845 5.899562 41 C 8.800660 7.747660 9.697938 10.099171 6.663573 42 Cl 9.908941 8.791024 10.645326 11.092858 7.798835 43 Cl 8.911742 8.577610 10.391741 10.531025 7.767262 44 Cl 9.584426 7.971450 10.124914 10.719785 6.194351 36 37 38 39 40 36 H 0.000000 37 H 5.964380 0.000000 38 H 6.686835 4.882408 0.000000 39 H 2.848625 7.578624 6.789755 0.000000 40 H 5.901255 6.987242 4.029101 4.336159 0.000000 41 C 6.318744 7.790293 5.097310 4.347237 1.099733 42 Cl 8.038818 9.093905 5.753016 5.972750 2.355421 43 Cl 6.410475 7.363520 5.698541 4.682046 2.359831 44 Cl 5.782682 8.642855 6.216003 3.276470 2.380044 41 42 43 44 41 C 0.000000 42 Cl 1.771313 0.000000 43 Cl 1.772695 2.911299 0.000000 44 Cl 1.773422 2.908370 2.909813 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404841 -0.939513 0.233227 2 6 0 -0.188244 -0.887092 0.207118 3 6 0 -1.158603 2.373072 -0.682841 4 6 0 2.161597 -0.110836 0.686296 5 6 0 1.601331 0.940765 1.648335 6 6 0 0.173062 1.284285 1.187825 7 6 0 0.226419 1.948706 -0.202883 8 6 0 0.815487 0.885149 -1.137127 9 6 0 2.238281 0.537052 -0.695472 10 6 0 2.964591 -0.338546 -1.699042 11 6 0 1.206823 -1.304340 0.722148 12 7 0 4.183631 -0.858312 -1.073930 13 7 0 3.504728 -0.494561 1.097622 14 7 0 5.552357 -1.456748 0.676373 15 8 0 -0.657647 0.148742 1.122629 16 8 0 -0.015863 -0.249400 -1.114784 17 8 0 -1.005216 -1.862932 0.115793 18 8 0 1.658941 0.405195 2.955131 19 8 0 1.072847 3.082494 -0.193324 20 8 0 3.340334 0.431183 -2.805067 21 8 0 1.690311 -2.383970 -0.040693 22 8 0 -1.636329 3.465984 0.086506 23 1 0 -1.848748 1.533733 -0.657104 24 1 0 -1.071423 2.725563 -1.711763 25 1 0 2.215040 1.841333 1.584280 26 1 0 -0.270231 1.966542 1.917909 27 1 0 0.834273 1.260356 -2.161949 28 1 0 2.815791 1.459962 -0.615945 29 1 0 2.342951 -1.179443 -2.000098 30 1 0 1.075437 -1.610453 1.762577 31 1 0 4.863841 -1.260682 -1.695336 32 1 0 3.661499 -0.618689 2.084560 33 1 0 5.737156 -1.531530 1.658837 34 1 0 6.280930 -1.721779 0.040838 35 1 0 1.456953 1.096979 3.584638 36 1 0 0.539495 3.813654 0.132488 37 1 0 3.129513 -0.042298 -3.608804 38 1 0 0.885471 -2.849921 -0.304347 39 1 0 -2.135451 3.124346 0.828320 40 1 0 -2.726525 -1.100771 0.052890 41 6 0 -3.775137 -0.797723 -0.081225 42 17 0 -4.799037 -2.194479 0.290595 43 17 0 -3.995581 -0.299169 -1.768026 44 17 0 -4.150834 0.547543 1.011540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020384 0.1074926 0.1006792 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3558962217 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3101068891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68983 LenP2D= 141638. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000032 0.000006 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1273 335. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2905 2797. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074155 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68983 LenP2D= 141638. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033733 -0.000008336 0.000040616 2 6 -0.000014705 -0.000004111 -0.000006623 3 6 -0.000013199 0.000000023 0.000006265 4 6 0.000004405 -0.000022005 -0.000008337 5 6 -0.000003138 0.000010482 0.000007595 6 6 0.000005069 0.000000380 0.000013051 7 6 0.000000424 0.000018952 0.000004331 8 6 0.000007727 -0.000013874 0.000016761 9 6 -0.000005135 -0.000000577 0.000011376 10 6 -0.000007526 -0.000003459 -0.000007930 11 6 0.000001953 0.000012784 0.000018439 12 7 -0.000001636 -0.000011980 -0.000019860 13 7 -0.000036056 0.000002710 -0.000024848 14 7 -0.000016198 0.000046166 -0.000048753 15 8 0.000014254 -0.000003454 -0.000014327 16 8 -0.000002170 0.000036759 -0.000009402 17 8 0.000012268 -0.000031912 0.000006784 18 8 -0.000000150 -0.000007542 0.000004444 19 8 -0.000000031 -0.000026336 -0.000020384 20 8 -0.000007599 0.000008371 -0.000003217 21 8 0.000003980 0.000018675 -0.000021730 22 8 0.000007886 0.000001229 0.000006710 23 1 0.000002058 -0.000010194 -0.000008501 24 1 0.000005559 0.000005886 0.000003578 25 1 0.000000076 -0.000000400 -0.000001934 26 1 -0.000006115 -0.000000204 0.000003596 27 1 0.000003164 0.000005762 -0.000002168 28 1 0.000004524 0.000002721 -0.000000780 29 1 0.000015260 -0.000007139 0.000001937 30 1 -0.000003779 -0.000007506 -0.000011093 31 1 -0.000010546 0.000000721 -0.000007416 32 1 0.000003005 -0.000001400 -0.000003665 33 1 0.000000088 -0.000015390 0.000014351 34 1 0.000009515 -0.000020960 0.000013077 35 1 -0.000004469 -0.000002347 0.000001276 36 1 -0.000013022 0.000010676 0.000015985 37 1 0.000003736 0.000001579 -0.000007353 38 1 -0.000011960 -0.000009771 0.000012244 39 1 -0.000002046 0.000001176 0.000000240 40 1 0.000011694 0.000010032 0.000053200 41 6 -0.000041959 0.000043917 -0.000079488 42 17 0.000008873 -0.000015436 -0.000007599 43 17 0.000014121 -0.000010955 -0.000008539 44 17 0.000028067 -0.000003713 0.000068094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079488 RMS 0.000017646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064076 RMS 0.000008717 Search for a local minimum. Step number 39 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.50D-07 DEPred=-1.95D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.15D-02 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 -1 ITU= 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00100 0.00177 0.00386 0.00807 0.00984 Eigenvalues --- 0.01098 0.01125 0.01265 0.01339 0.01360 Eigenvalues --- 0.01478 0.01517 0.01673 0.01719 0.01799 Eigenvalues --- 0.01918 0.02005 0.02154 0.02383 0.02572 Eigenvalues --- 0.02662 0.02997 0.03221 0.03275 0.03615 Eigenvalues --- 0.03885 0.04300 0.04645 0.04832 0.04964 Eigenvalues --- 0.05147 0.05183 0.05407 0.05502 0.05615 Eigenvalues --- 0.05702 0.05772 0.05966 0.06103 0.06149 Eigenvalues --- 0.06342 0.06545 0.06685 0.06884 0.07238 Eigenvalues --- 0.07711 0.07852 0.08052 0.08780 0.09112 Eigenvalues --- 0.09979 0.10323 0.11133 0.11486 0.11902 Eigenvalues --- 0.12444 0.12734 0.13807 0.13948 0.14478 Eigenvalues --- 0.14515 0.15325 0.15532 0.15930 0.15999 Eigenvalues --- 0.16008 0.16019 0.16044 0.16140 0.16292 Eigenvalues --- 0.16675 0.17297 0.18151 0.19762 0.21878 Eigenvalues --- 0.22279 0.22555 0.22869 0.23429 0.25016 Eigenvalues --- 0.25098 0.25815 0.25984 0.26737 0.26989 Eigenvalues --- 0.27288 0.28524 0.29199 0.29432 0.29825 Eigenvalues --- 0.30576 0.31068 0.32096 0.32820 0.33816 Eigenvalues --- 0.34363 0.34407 0.34576 0.34618 0.34652 Eigenvalues --- 0.34844 0.35094 0.35373 0.36305 0.37007 Eigenvalues --- 0.39162 0.39378 0.43215 0.43476 0.43743 Eigenvalues --- 0.44734 0.45336 0.46058 0.46481 0.46933 Eigenvalues --- 0.47296 0.47313 0.54282 0.55090 0.55451 Eigenvalues --- 0.56163 0.56283 0.56318 0.58536 0.59869 Eigenvalues --- 0.74761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.97487075D-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: 1.50417 0.39713 -2.00000 1.09870 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081285 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50999 0.00002 0.00005 0.00003 0.00008 2.51007 R2 2.50370 -0.00003 -0.00002 -0.00002 -0.00003 2.50367 R3 2.52171 0.00000 -0.00000 0.00003 0.00003 2.52174 R4 2.91873 0.00001 0.00004 -0.00000 0.00004 2.91877 R5 2.75890 0.00000 -0.00005 -0.00006 -0.00011 2.75879 R6 2.79257 -0.00002 -0.00003 -0.00001 -0.00004 2.79253 R7 2.41120 -0.00002 0.00004 0.00002 0.00006 2.41126 R8 2.88376 0.00000 0.00004 0.00001 0.00004 2.88380 R9 2.68219 0.00001 -0.00005 0.00001 -0.00004 2.68215 R10 2.05403 0.00000 -0.00000 -0.00000 -0.00000 2.05403 R11 2.06191 -0.00000 -0.00000 -0.00001 -0.00001 2.06190 R12 2.89399 0.00001 0.00002 0.00000 0.00002 2.89401 R13 2.88759 -0.00000 -0.00001 -0.00002 -0.00003 2.88756 R14 2.88908 0.00001 -0.00003 0.00001 -0.00002 2.88906 R15 2.75177 0.00000 0.00004 0.00002 0.00006 2.75182 R16 2.90921 -0.00000 -0.00001 -0.00000 -0.00001 2.90921 R17 2.67105 -0.00001 -0.00000 0.00001 0.00001 2.67106 R18 2.06298 -0.00000 -0.00001 -0.00000 -0.00001 2.06297 R19 2.91433 -0.00000 -0.00003 -0.00002 -0.00004 2.91428 R20 2.66162 0.00001 0.00001 0.00003 0.00004 2.66166 R21 2.06578 -0.00000 -0.00001 -0.00000 -0.00001 2.06577 R22 2.89749 -0.00001 -0.00004 0.00000 -0.00004 2.89746 R23 2.67382 0.00000 0.00004 -0.00001 0.00003 2.67385 R24 2.89108 0.00001 -0.00003 0.00001 -0.00003 2.89106 R25 2.65830 0.00001 0.00003 0.00001 0.00004 2.65834 R26 2.06266 -0.00000 -0.00000 0.00000 -0.00000 2.06265 R27 2.86675 0.00001 0.00001 0.00003 0.00004 2.86679 R28 2.06284 -0.00000 0.00001 -0.00000 0.00001 2.06285 R29 2.76893 0.00001 -0.00008 -0.00007 -0.00015 2.76879 R30 2.64356 -0.00001 0.00006 0.00005 0.00011 2.64368 R31 2.05640 -0.00001 -0.00001 0.00001 0.00000 2.05641 R32 2.65994 0.00001 -0.00000 0.00000 -0.00000 2.65994 R33 2.06444 -0.00001 0.00001 -0.00001 -0.00000 2.06444 R34 1.89984 0.00001 0.00001 0.00002 0.00003 1.89987 R35 1.90294 -0.00000 0.00001 0.00001 0.00002 1.90296 R36 1.89442 0.00000 0.00001 0.00002 0.00003 1.89445 R37 1.89441 -0.00000 0.00001 0.00002 0.00002 1.89444 R38 3.55939 0.00001 0.00008 -0.00051 -0.00044 3.55895 R39 1.80826 -0.00000 -0.00001 0.00000 -0.00001 1.80826 R40 1.81769 -0.00000 -0.00000 0.00001 0.00000 1.81769 R41 1.80726 0.00000 0.00000 -0.00001 -0.00000 1.80725 R42 1.82668 -0.00002 0.00002 0.00000 0.00002 1.82671 R43 1.80874 0.00000 0.00001 -0.00000 0.00001 1.80875 R44 2.07819 0.00001 -0.00001 0.00005 0.00004 2.07824 R45 3.34730 -0.00001 -0.00046 -0.00002 -0.00049 3.34681 R46 3.34991 0.00002 0.00017 0.00005 0.00022 3.35013 R47 3.35128 0.00006 0.00024 0.00005 0.00029 3.35157 A1 2.10411 0.00001 0.00003 0.00004 0.00007 2.10418 A2 2.08717 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-0.00004 0.00004 -2.92280 D133 0.35959 -0.00000 -0.00004 0.00041 0.00037 0.35996 D134 -2.88564 -0.00000 -0.00136 -0.00199 -0.00335 -2.88899 D135 2.43208 0.00000 -0.00004 0.00049 0.00045 2.43253 D136 -0.81316 0.00000 -0.00136 -0.00191 -0.00327 -0.81643 D137 -1.74660 0.00000 -0.00009 0.00044 0.00035 -1.74625 D138 1.29135 0.00000 -0.00141 -0.00196 -0.00337 1.28799 D139 -2.35066 0.00000 0.00078 0.00164 0.00243 -2.34823 D140 1.86897 0.00000 0.00079 0.00160 0.00239 1.87136 D141 -0.20824 -0.00000 0.00075 0.00165 0.00240 -0.20584 D142 -0.52911 0.00000 -0.00008 0.00011 0.00002 -0.52909 D143 -2.66820 0.00000 -0.00006 0.00011 0.00005 -2.66815 D144 1.51085 0.00000 -0.00008 0.00007 -0.00002 1.51084 D145 -2.85309 -0.00002 0.00005 -0.00063 -0.00058 -2.85367 D146 1.39484 -0.00001 0.00009 -0.00080 -0.00071 1.39413 D147 -0.74339 0.00002 0.00005 -0.00080 -0.00075 -0.74414 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004906 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-2.312025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093188 -0.145621 0.666346 2 6 0 0.739420 1.297732 -1.413514 3 6 0 3.344631 -0.779663 -0.290803 4 6 0 -0.759457 0.512185 0.454645 5 6 0 0.318683 0.911235 1.466421 6 6 0 1.681698 0.832599 0.755069 7 6 0 1.972663 -0.629528 0.360325 8 6 0 0.864756 -1.009715 -0.629074 9 6 0 -0.496791 -0.941871 0.065276 10 6 0 -1.615026 -1.518829 -0.782123 11 6 0 -0.635982 1.468448 -0.731786 12 7 0 -2.899037 -1.150820 -0.179928 13 7 0 -2.075757 0.600203 1.071191 14 7 0 -4.321722 0.101263 1.125149 15 8 0 1.732204 1.638615 -0.398894 16 8 0 0.918734 -0.134712 -1.729235 17 8 0 0.867241 1.995855 -2.473901 18 8 0 0.005727 2.204221 1.944052 19 8 0 1.906494 -1.483595 1.486489 20 8 0 -1.524603 -2.914865 -0.787769 21 8 0 -1.660926 1.266587 -1.675200 22 8 0 4.372521 -0.581029 0.667579 23 1 0 3.446944 -0.101048 -1.133691 24 1 0 3.442533 -1.805066 -0.650643 25 1 0 0.312828 0.195064 2.290326 26 1 0 2.450076 1.201222 1.439690 27 1 0 1.032196 -2.021257 -1.003427 28 1 0 -0.456299 -1.544193 0.974774 29 1 0 -1.578851 -1.120007 -1.793962 30 1 0 -0.671048 2.493148 -0.354667 31 1 0 -3.704472 -1.653208 -0.511056 32 1 0 -2.249079 1.395044 1.664688 33 1 0 -4.489819 0.855132 1.764233 34 1 0 -5.088996 -0.504476 0.902977 35 1 0 0.576034 2.409395 2.684518 36 1 0 2.766215 -1.431274 1.914694 37 1 0 -1.634179 -3.237271 -1.681451 38 1 0 -1.262101 1.560447 -2.505260 39 1 0 4.613848 0.345190 0.671487 40 1 0 2.717563 2.108964 -2.806161 41 6 0 3.751943 2.186641 -3.171517 42 17 0 3.827216 3.535711 -4.316500 43 17 0 4.169373 0.664484 -3.978770 44 17 0 4.845446 2.477943 -1.805882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593253 0.000000 3 C 6.539392 3.516130 0.000000 4 C 2.433891 2.520662 4.366704 0.000000 5 C 3.660318 2.936056 3.886301 1.531443 0.000000 6 C 4.874866 2.409770 2.541374 2.480355 1.539485 7 C 5.098103 2.895121 1.526042 2.962581 2.516555 8 C 4.253245 2.440362 2.513390 2.475620 2.894709 9 C 2.781470 2.954803 3.861298 1.528031 2.462155 10 C 2.483692 3.724928 5.038448 2.527175 3.834109 11 C 3.255434 1.544549 4.592793 1.528824 2.460485 12 N 1.328269 4.555822 6.255672 2.783176 4.161280 13 N 1.324884 3.819101 5.756706 1.456201 2.446690 14 N 1.334447 5.787185 7.845630 3.648035 4.722910 15 O 5.253821 1.459888 2.908552 2.864568 2.450821 16 O 4.672734 1.477745 2.893099 2.829157 3.415594 17 O 5.489268 1.275983 4.313569 3.663851 4.123524 18 O 4.093600 3.554333 5.004640 2.380510 1.413466 19 O 5.240193 4.184240 2.392180 3.486421 2.873457 20 O 3.499089 4.823208 5.339990 3.724743 4.808130 21 O 3.086834 2.414769 5.582051 2.432695 3.730269 22 O 7.478394 4.589130 1.419334 5.251443 4.393017 23 H 6.783468 3.060322 1.086944 4.537916 4.191816 24 H 6.870507 4.185230 1.091110 4.924229 4.649591 25 H 3.788709 3.887968 4.099286 2.149439 1.091675 26 H 5.756720 3.328128 2.778262 3.427272 2.151196 27 H 4.829590 3.357020 2.719695 3.428458 3.899841 28 H 3.000719 3.900026 4.078389 2.142692 2.621343 29 H 3.048895 3.371140 5.159069 2.896841 4.284469 30 H 3.724557 2.130633 5.180835 2.141732 2.607370 31 H 2.008175 5.410237 7.106437 3.780822 5.164549 32 H 2.020608 4.291378 6.312122 2.112491 2.620454 33 H 2.038981 6.135057 8.262828 3.968404 4.818042 34 H 2.041574 6.525682 8.522142 4.469844 5.618247 35 H 4.905539 4.249278 5.166019 3.217962 1.947941 36 H 6.127305 4.757346 2.371366 4.282422 3.417412 37 H 4.147187 5.125624 5.723835 4.403006 5.561733 38 H 4.040128 2.294998 5.621558 3.180023 4.323726 39 H 7.722650 4.501750 1.949925 5.380271 4.404630 40 H 7.134864 2.551590 3.881289 5.027149 5.044218 41 C 8.186847 3.599448 4.154922 6.025412 5.909688 42 Cl 9.288323 4.792740 5.921282 7.276201 7.255332 43 Cl 8.658993 4.329678 4.045598 6.631118 6.673740 44 Cl 8.718768 4.290256 3.893573 6.355244 5.801218 6 7 8 9 10 6 C 0.000000 7 C 1.542173 0.000000 8 C 2.444865 1.533267 0.000000 9 C 2.893159 2.506554 1.529880 0.000000 10 C 4.331347 3.868793 2.536127 1.517042 0.000000 11 C 2.826072 3.521255 2.898975 2.542503 3.144024 12 N 5.078513 4.929206 3.793123 2.423751 1.465180 13 N 3.777884 4.290370 3.758903 2.425488 2.852603 14 N 6.059114 6.382655 5.586692 4.103847 3.686270 15 O 1.408491 2.403895 2.796265 3.441334 4.617387 16 O 2.773008 2.392043 1.406733 2.423940 3.038542 17 O 3.527429 4.018387 3.526591 4.115609 4.623501 18 O 2.470609 3.795677 4.205745 3.698678 4.890805 19 O 2.439315 1.414939 2.405283 2.844132 4.189146 20 O 5.167610 4.332638 3.060035 2.382601 1.398973 21 O 4.155441 4.576197 3.557387 3.043313 2.925446 22 O 3.040810 2.419933 3.764239 4.919672 6.231519 23 H 2.748674 2.164459 2.783524 4.206846 5.268514 24 H 3.468983 2.136461 2.697774 4.095842 5.067358 25 H 2.153432 2.675800 3.206090 2.626585 4.011732 26 H 1.093158 2.178210 3.417787 3.894340 5.372168 27 H 3.414477 2.163610 1.091510 2.155226 2.703552 28 H 3.204440 2.667210 2.145502 1.091612 2.104752 29 H 4.576178 4.182675 2.709307 2.158553 1.088203 30 H 3.086155 4.153496 3.834585 3.464978 4.143642 31 H 6.065735 5.834131 4.615827 3.335772 2.111236 32 H 4.073666 4.860387 4.554139 3.330136 3.857405 33 H 6.253522 6.777820 6.154433 4.696802 4.514871 34 H 6.903039 7.083582 6.168437 4.688433 3.992110 35 H 2.726088 4.072775 4.770070 4.386612 5.678846 36 H 2.765144 1.920568 3.203749 3.782468 5.145460 37 H 5.787531 4.896783 3.509157 3.100576 1.939639 38 H 4.452580 4.844716 3.827445 3.668100 3.546224 39 H 2.973559 2.832447 4.193198 5.304964 6.662313 40 H 3.922306 4.252158 4.230693 5.280607 6.002411 41 C 4.640844 4.854952 5.001656 6.190005 6.945795 42 Cl 6.134401 6.531560 6.560044 7.612209 8.225460 43 Cl 5.350329 5.032668 4.994387 6.380264 6.960221 44 Cl 4.390323 4.754126 5.421672 6.613309 7.665506 11 12 13 14 15 11 C 0.000000 12 N 3.505214 0.000000 13 N 2.465264 2.304163 0.000000 14 N 4.347652 2.301080 2.301349 0.000000 15 O 2.397515 5.410848 4.211890 6.429321 0.000000 16 O 2.445848 4.243607 4.165268 5.972065 2.361404 17 O 2.360679 5.417446 4.814225 6.593024 2.276277 18 O 2.848378 4.919882 2.768995 4.880558 2.964799 19 O 4.483245 5.097137 4.513647 6.436848 3.651471 20 O 4.472831 2.317411 4.014375 4.536536 5.611790 21 O 1.407582 3.100422 2.856364 4.034819 3.644268 22 O 5.589605 7.342920 6.567990 8.732969 3.610465 23 H 4.392623 6.502550 5.987778 8.092926 2.550822 24 H 5.230370 6.392583 6.261115 8.189700 3.853251 25 H 3.413928 4.269617 2.712152 4.779695 3.366062 26 H 3.782919 6.063685 4.580413 6.867757 2.021644 27 H 3.877454 4.109793 4.564588 6.140062 3.774935 28 H 3.467079 2.730393 2.688935 4.203764 4.099606 29 H 2.952511 2.085413 3.378630 4.187607 4.529822 30 H 1.092455 4.274689 2.754908 4.608512 2.551039 31 H 4.382817 1.005369 3.199075 2.477163 6.356581 32 H 2.889733 3.210370 1.007002 2.502163 4.490914 33 H 4.632313 3.214684 2.524478 1.002499 6.633742 34 H 5.137530 2.527126 3.213755 1.002492 7.267494 35 H 3.745063 5.740757 3.592770 5.634458 3.382050 36 H 5.194919 6.046583 5.318184 7.294580 3.980714 37 H 4.903270 2.864911 4.743230 5.123056 6.062322 38 H 1.883003 3.929084 3.791453 4.966928 3.661796 39 H 5.549018 7.707554 6.706386 8.950403 3.335047 40 H 3.994942 7.004961 6.347136 8.308886 2.643311 41 C 5.071685 8.020211 7.381020 9.380523 3.473776 42 Cl 6.086369 9.182444 8.514077 10.383263 4.830702 43 Cl 5.854973 8.227330 8.031680 9.922998 4.438945 44 Cl 5.676163 8.705669 7.726999 9.913451 3.518006 16 17 18 19 20 16 O 0.000000 17 O 2.257542 0.000000 18 O 4.449408 4.505989 0.000000 19 O 3.624367 5.373203 4.173999 0.000000 20 O 3.819096 5.716566 6.000816 4.358120 0.000000 21 O 2.936188 2.749796 4.093393 5.503295 4.276758 22 O 4.227595 5.366211 5.334406 2.750732 6.506988 23 H 2.597624 3.584416 5.160305 3.339127 5.723067 24 H 3.212943 4.939980 5.883746 2.651433 5.091453 25 H 4.078326 5.123288 2.061778 2.450269 4.745786 26 H 3.764547 4.295696 2.689839 2.739693 6.140181 27 H 2.024530 4.280969 5.253183 2.693169 2.717032 28 H 3.344998 5.116352 3.899176 2.418328 2.475192 29 H 2.685688 4.019238 5.247297 4.800123 2.058369 30 H 3.364891 2.665480 2.413631 5.084099 5.492061 31 H 5.016355 6.170006 5.888369 5.958347 2.533807 32 H 4.888139 5.215395 2.411837 5.058370 5.011460 33 H 6.514335 6.925397 4.697053 6.816128 5.433057 34 H 6.569481 7.289151 5.863197 7.087739 4.623149 35 H 5.105991 5.183156 0.956889 4.284947 6.694565 36 H 4.286312 5.883118 4.564863 0.961882 5.283509 37 H 4.018149 5.854118 6.741172 5.064345 0.956357 38 H 2.869115 2.173628 4.670997 5.936350 4.800740 39 H 4.432566 5.162870 5.129347 3.367261 7.101969 40 H 3.070772 1.883317 5.470617 5.656073 6.878134 41 C 3.936488 2.973984 6.340623 6.210744 7.716836 42 Cl 5.350254 3.811532 7.454606 7.909316 9.094164 43 Cl 4.033086 3.865392 7.401794 6.293165 7.444165 44 Cl 4.717088 4.062608 6.128606 5.930509 8.408119 21 22 23 24 25 21 O 0.000000 22 O 6.730882 0.000000 23 H 5.315448 2.081262 0.000000 24 H 6.044010 2.025057 1.771167 0.000000 25 H 4.557330 4.440352 4.651264 4.737602 0.000000 26 H 5.158211 2.732831 3.051548 3.793710 2.510730 27 H 4.302802 4.003035 3.087908 2.445592 4.034647 28 H 4.046476 4.933513 4.665147 4.232130 2.312412 29 H 2.390957 6.462856 5.170382 5.195265 4.689272 30 H 2.056238 5.994425 4.928955 5.956828 3.639394 31 H 3.749202 8.232652 7.344360 7.149981 5.234745 32 H 3.393711 6.981738 6.520268 6.927908 2.897368 33 H 4.472319 9.044682 8.503203 8.708071 4.876257 34 H 4.640617 9.464754 8.784819 8.768823 5.620836 35 H 5.031614 5.236792 5.396589 6.091125 2.264493 36 H 6.305978 2.204184 3.394929 2.679194 2.967352 37 H 4.503942 6.975243 5.996144 5.374642 5.598819 38 H 0.966652 6.811886 5.178501 6.074526 5.228989 39 H 6.762299 0.957149 2.195327 2.782734 4.598038 40 H 4.599982 4.694872 2.865887 4.526751 5.951466 41 C 5.690748 4.773235 3.078844 4.731201 6.754674 42 Cl 6.499622 6.487368 4.847772 6.489251 8.195181 43 Cl 6.297726 4.814679 3.033548 4.207541 7.375287 44 Cl 6.619467 3.962194 3.009792 4.652624 6.521893 26 27 28 29 30 26 H 0.000000 27 H 4.285274 0.000000 28 H 4.024980 2.521207 0.000000 29 H 5.663644 2.873110 3.017608 0.000000 30 H 3.824945 4.868448 4.256013 3.993816 0.000000 31 H 7.059153 4.776391 3.573543 2.539373 5.139882 32 H 4.708529 5.436609 3.511290 4.328620 2.788155 33 H 6.956094 6.813678 4.759127 5.003566 4.664316 34 H 7.748231 6.588171 4.748479 4.469170 5.485041 35 H 2.553686 5.782707 4.429424 6.095654 3.286164 36 H 2.693623 3.445334 3.358689 5.721067 5.689100 37 H 6.791383 3.007983 3.362952 2.120973 5.960342 38 H 5.428806 4.510866 4.732731 2.791256 2.417504 39 H 2.450477 4.607997 5.419237 6.824570 5.796278 40 H 4.350034 4.811345 6.141207 5.469001 4.200013 41 C 4.891742 5.459309 6.987142 6.422534 5.252756 42 Cl 6.362395 7.047587 8.494203 7.567328 6.084196 43 Cl 5.709972 5.089966 7.128302 6.403114 6.317263 44 Cl 4.231023 5.952110 7.212359 7.363218 5.704206 31 32 33 34 35 31 H 0.000000 32 H 4.017945 0.000000 33 H 3.476419 2.307018 0.000000 34 H 2.288227 3.500502 1.717356 0.000000 35 H 6.711123 3.170208 5.378245 6.614915 0.000000 36 H 6.913993 5.762269 7.609226 7.974137 4.487790 37 H 2.857480 5.747443 6.064255 5.107171 7.472052 38 H 4.502178 4.288351 5.398538 5.524954 5.570750 39 H 8.636345 7.013445 9.183185 9.742726 4.961570 40 H 7.788708 6.720543 8.625946 9.029404 5.901183 41 C 8.798899 7.747760 9.698515 10.099793 6.665521 42 Cl 9.906190 8.790814 10.645839 11.093461 7.800835 43 Cl 8.910341 8.577812 10.392307 10.531635 7.768926 44 Cl 9.583532 7.971814 10.125533 10.720349 6.196473 36 37 38 39 40 36 H 0.000000 37 H 5.962998 0.000000 38 H 6.686831 4.882132 0.000000 39 H 2.848707 7.576819 6.789355 0.000000 40 H 5.901027 6.984616 4.028540 4.335992 0.000000 41 C 6.319059 7.787775 5.096730 4.347701 1.099756 42 Cl 8.038932 9.090853 5.751817 5.973125 2.355432 43 Cl 6.410457 7.360883 5.698675 4.682349 2.359934 44 Cl 5.783413 8.640874 6.215550 3.277137 2.380041 41 42 43 44 41 C 0.000000 42 Cl 1.771056 0.000000 43 Cl 1.772813 2.911198 0.000000 44 Cl 1.773575 2.908414 2.909837 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404630 -0.939635 0.232974 2 6 0 -0.188252 -0.886825 0.208098 3 6 0 -1.158651 2.373057 -0.683342 4 6 0 2.161699 -0.110404 0.686255 5 6 0 1.601687 0.941657 1.647958 6 6 0 0.173318 1.284988 1.187633 7 6 0 0.226412 1.948747 -0.203375 8 6 0 0.815180 0.884747 -1.137273 9 6 0 2.238067 0.536817 -0.695828 10 6 0 2.964132 -0.339263 -1.699187 11 6 0 1.206960 -1.303898 0.722942 12 7 0 4.183290 -0.858710 -1.074221 13 7 0 3.505012 -0.493799 1.097402 14 7 0 5.551620 -1.458179 0.676002 15 8 0 -0.657400 0.149380 1.123223 16 8 0 -0.016211 -0.249779 -1.114137 17 8 0 -1.005226 -1.862765 0.117377 18 8 0 1.659570 0.406734 2.955013 19 8 0 1.072989 3.082449 -0.194390 20 8 0 3.339673 0.429885 -2.805761 21 8 0 1.690169 -2.383936 -0.039499 22 8 0 -1.636413 3.466102 0.085753 23 1 0 -1.848776 1.533710 -0.657491 24 1 0 -1.071432 2.725402 -1.712306 25 1 0 2.215441 1.842148 1.583328 26 1 0 -0.269789 1.967609 1.917480 27 1 0 0.833680 1.259459 -2.162281 28 1 0 2.815607 1.459762 -0.616861 29 1 0 2.342364 -1.180256 -1.999721 30 1 0 1.075826 -1.609517 1.763547 31 1 0 4.862032 -1.264076 -1.695312 32 1 0 3.661847 -0.617857 2.084349 33 1 0 5.738256 -1.528610 1.658453 34 1 0 6.282086 -1.718192 0.040548 35 1 0 1.459059 1.099165 3.584275 36 1 0 0.539696 3.813864 0.130951 37 1 0 3.126645 -0.043131 -3.609186 38 1 0 0.885194 -2.849942 -0.302689 39 1 0 -2.135042 3.124600 0.827966 40 1 0 -2.726152 -1.100430 0.053020 41 6 0 -3.774965 -0.797996 -0.081097 42 17 0 -4.798307 -2.194851 0.290666 43 17 0 -3.995635 -0.299385 -1.767975 44 17 0 -4.151028 0.547447 1.011571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020002 0.1075004 0.1006846 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3619981212 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3162082281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000158 -0.000033 -0.000004 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 1273 335. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 5.92D-15 for 2915 2484. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074201 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68981 LenP2D= 141637. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046937 -0.000023145 0.000035807 2 6 -0.000037041 0.000001821 -0.000033321 3 6 -0.000028760 0.000000712 0.000013058 4 6 -0.000003065 -0.000017717 0.000004693 5 6 -0.000010267 0.000010468 0.000009276 6 6 0.000001545 0.000010985 0.000007256 7 6 0.000016281 0.000012508 0.000007313 8 6 0.000001881 -0.000008887 0.000006559 9 6 -0.000012356 -0.000006620 0.000016537 10 6 0.000010529 -0.000023667 -0.000012361 11 6 0.000007146 0.000017454 0.000017882 12 7 -0.000020348 0.000019618 -0.000022493 13 7 -0.000024412 0.000014321 -0.000044219 14 7 -0.000030683 0.000049984 -0.000046351 15 8 0.000030162 -0.000010969 -0.000006054 16 8 -0.000001464 0.000020693 -0.000001846 17 8 0.000013422 -0.000041680 0.000030581 18 8 -0.000005333 -0.000007639 0.000002157 19 8 0.000014210 -0.000031053 -0.000027999 20 8 -0.000004403 0.000025216 -0.000008437 21 8 0.000009697 0.000015809 -0.000022585 22 8 0.000008147 0.000005534 0.000016004 23 1 0.000003397 -0.000005795 -0.000011523 24 1 0.000006293 0.000005434 -0.000002358 25 1 0.000003564 -0.000000003 -0.000003386 26 1 -0.000007140 0.000003710 0.000003477 27 1 0.000002388 0.000004865 -0.000003252 28 1 0.000003976 0.000003792 -0.000004919 29 1 0.000013341 -0.000004543 0.000002352 30 1 -0.000004212 -0.000006391 -0.000007985 31 1 -0.000000930 -0.000016169 0.000006297 32 1 0.000001382 -0.000010689 0.000004861 33 1 0.000001775 -0.000013675 0.000015439 34 1 0.000005924 -0.000016726 0.000008964 35 1 -0.000001518 -0.000001417 0.000000250 36 1 -0.000017081 0.000011342 0.000017517 37 1 -0.000000449 -0.000000484 -0.000005130 38 1 -0.000015874 -0.000012928 0.000017462 39 1 -0.000000880 -0.000001514 -0.000001937 40 1 0.000013420 0.000031903 0.000030888 41 6 -0.000003849 -0.000050766 -0.000003886 42 17 0.000006726 0.000035861 -0.000039332 43 17 0.000002387 0.000009418 -0.000002332 44 17 0.000005537 0.000001029 0.000037076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050766 RMS 0.000017741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054276 RMS 0.000008314 Search for a local minimum. Step number 40 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -4.63D-07 DEPred=-2.31D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.62D-02 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 -1 ITU= -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00085 0.00168 0.00332 0.00802 0.00984 Eigenvalues --- 0.01100 0.01130 0.01174 0.01307 0.01347 Eigenvalues --- 0.01462 0.01516 0.01668 0.01718 0.01762 Eigenvalues --- 0.01859 0.01965 0.02149 0.02422 0.02562 Eigenvalues --- 0.02780 0.03012 0.03136 0.03266 0.03626 Eigenvalues --- 0.03921 0.04294 0.04638 0.04835 0.04969 Eigenvalues --- 0.05157 0.05187 0.05407 0.05497 0.05618 Eigenvalues --- 0.05728 0.05782 0.05971 0.06095 0.06148 Eigenvalues --- 0.06351 0.06543 0.06694 0.06887 0.07261 Eigenvalues --- 0.07706 0.07893 0.08057 0.08791 0.09058 Eigenvalues --- 0.09930 0.10311 0.11112 0.11587 0.11936 Eigenvalues --- 0.12471 0.13026 0.13662 0.13936 0.14444 Eigenvalues --- 0.14700 0.15470 0.15570 0.15958 0.16002 Eigenvalues --- 0.16013 0.16034 0.16086 0.16141 0.16342 Eigenvalues --- 0.16620 0.17289 0.18125 0.19985 0.21727 Eigenvalues --- 0.22270 0.22410 0.22786 0.23466 0.25076 Eigenvalues --- 0.25244 0.25848 0.26210 0.26797 0.27083 Eigenvalues --- 0.27675 0.28583 0.29298 0.29441 0.29838 Eigenvalues --- 0.30629 0.30852 0.32032 0.32991 0.33309 Eigenvalues --- 0.34385 0.34419 0.34576 0.34617 0.34657 Eigenvalues --- 0.34802 0.35144 0.35387 0.35953 0.36967 Eigenvalues --- 0.39068 0.39395 0.43173 0.43399 0.43750 Eigenvalues --- 0.44737 0.45199 0.46288 0.46520 0.46861 Eigenvalues --- 0.47302 0.47310 0.54319 0.55091 0.55511 Eigenvalues --- 0.56165 0.56287 0.56326 0.58712 0.59568 Eigenvalues --- 0.75199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.13895423D-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: 1.79262 -0.10907 -1.42836 0.74480 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071065 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51007 0.00001 0.00008 -0.00001 0.00007 2.51014 R2 2.50367 -0.00003 -0.00004 -0.00001 -0.00005 2.50361 R3 2.52174 0.00002 0.00003 0.00003 0.00007 2.52180 R4 2.91877 0.00001 0.00004 -0.00000 0.00004 2.91881 R5 2.75879 0.00001 -0.00007 0.00002 -0.00005 2.75874 R6 2.79253 -0.00002 -0.00007 -0.00001 -0.00007 2.79246 R7 2.41126 -0.00004 0.00004 -0.00002 0.00002 2.41128 R8 2.88380 -0.00001 0.00005 -0.00005 0.00000 2.88381 R9 2.68215 0.00001 -0.00004 0.00001 -0.00003 2.68213 R10 2.05403 0.00001 0.00001 0.00001 0.00001 2.05404 R11 2.06190 -0.00000 -0.00001 0.00000 -0.00001 2.06189 R12 2.89401 0.00001 0.00003 -0.00003 0.00000 2.89401 R13 2.88756 0.00000 -0.00002 0.00001 -0.00001 2.88755 R14 2.88906 0.00000 -0.00001 -0.00001 -0.00002 2.88904 R15 2.75182 -0.00001 0.00006 -0.00002 0.00003 2.75185 R16 2.90921 0.00000 -0.00002 0.00002 0.00000 2.90921 R17 2.67106 -0.00001 0.00000 -0.00001 -0.00000 2.67106 R18 2.06297 -0.00000 -0.00001 -0.00000 -0.00001 2.06296 R19 2.91428 0.00001 -0.00006 0.00004 -0.00002 2.91426 R20 2.66166 -0.00000 0.00004 -0.00002 0.00002 2.66168 R21 2.06577 -0.00000 -0.00001 0.00000 -0.00001 2.06576 R22 2.89746 0.00000 -0.00003 0.00002 -0.00001 2.89745 R23 2.67385 0.00000 0.00003 -0.00000 0.00003 2.67388 R24 2.89106 0.00001 -0.00002 0.00001 -0.00001 2.89105 R25 2.65834 0.00000 0.00003 0.00000 0.00003 2.65837 R26 2.06265 -0.00000 -0.00000 -0.00000 -0.00000 2.06265 R27 2.86679 0.00001 0.00004 -0.00001 0.00003 2.86683 R28 2.06285 -0.00001 0.00001 -0.00001 -0.00000 2.06285 R29 2.76879 0.00002 -0.00014 0.00004 -0.00010 2.76869 R30 2.64368 -0.00002 0.00011 -0.00004 0.00007 2.64375 R31 2.05641 -0.00001 0.00001 -0.00001 -0.00000 2.05640 R32 2.65994 0.00001 0.00001 -0.00000 0.00001 2.65995 R33 2.06444 -0.00001 -0.00001 0.00000 -0.00001 2.06443 R34 1.89987 0.00001 0.00003 -0.00000 0.00003 1.89990 R35 1.90296 -0.00000 0.00002 -0.00000 0.00001 1.90297 R36 1.89445 0.00000 0.00002 0.00001 0.00003 1.89448 R37 1.89444 0.00000 0.00002 0.00001 0.00003 1.89446 R38 3.55895 0.00001 -0.00055 0.00072 0.00017 3.55912 R39 1.80826 0.00000 -0.00001 0.00000 -0.00000 1.80825 R40 1.81769 -0.00001 -0.00001 -0.00000 -0.00001 1.81768 R41 1.80725 0.00000 -0.00000 0.00000 -0.00000 1.80725 R42 1.82671 -0.00003 0.00002 -0.00003 -0.00001 1.82670 R43 1.80875 -0.00000 0.00001 0.00000 0.00001 1.80876 R44 2.07824 0.00001 0.00010 -0.00007 0.00003 2.07827 R45 3.34681 0.00005 -0.00053 0.00023 -0.00030 3.34651 R46 3.35013 -0.00000 0.00029 -0.00013 0.00016 3.35029 R47 3.35157 0.00003 0.00042 -0.00012 0.00030 3.35187 A1 2.10418 0.00001 0.00006 -0.00000 0.00006 2.10424 A2 2.08706 0.00000 -0.00012 0.00003 -0.00009 2.08697 A3 2.09184 -0.00001 0.00007 -0.00003 0.00004 2.09188 A4 1.84731 0.00000 0.00002 -0.00000 0.00002 1.84733 A5 1.88546 0.00000 0.00001 -0.00000 0.00001 1.88547 A6 1.97744 0.00001 -0.00003 0.00005 0.00002 1.97747 A7 1.86744 -0.00000 0.00003 -0.00000 0.00003 1.86746 A8 1.96242 -0.00001 0.00003 -0.00007 -0.00004 1.96239 A9 1.91840 -0.00001 -0.00007 0.00003 -0.00004 1.91836 A10 1.92753 0.00000 0.00009 -0.00000 0.00009 1.92762 A11 1.93272 0.00001 -0.00001 0.00003 0.00002 1.93274 A12 1.89003 0.00000 -0.00009 0.00001 -0.00008 1.88995 A13 1.94774 -0.00000 0.00003 0.00000 0.00003 1.94776 A14 1.86422 -0.00000 -0.00004 0.00000 -0.00004 1.86417 A15 1.89921 -0.00001 0.00003 -0.00005 -0.00003 1.89919 A16 1.87055 0.00000 0.00002 -0.00000 0.00002 1.87057 A17 1.86802 -0.00000 0.00000 -0.00002 -0.00002 1.86800 A18 1.91866 -0.00000 -0.00006 0.00001 -0.00005 1.91862 A19 1.96446 0.00000 0.00004 0.00003 0.00007 1.96453 A20 1.89736 0.00000 -0.00008 0.00002 -0.00006 1.89730 A21 1.94311 -0.00000 0.00007 -0.00003 0.00004 1.94315 A22 1.88044 0.00000 -0.00001 0.00000 -0.00001 1.88043 A23 1.88151 -0.00000 0.00005 -0.00003 0.00002 1.88153 A24 1.90064 0.00000 -0.00005 0.00002 -0.00002 1.90062 A25 1.98111 0.00000 -0.00002 0.00000 -0.00002 1.98109 A26 1.89650 -0.00000 0.00004 -0.00002 0.00002 1.89652 A27 1.92186 -0.00000 -0.00003 0.00003 0.00000 1.92186 A28 1.91107 0.00000 -0.00002 0.00003 0.00001 1.91108 A29 1.96177 0.00001 -0.00004 0.00001 -0.00003 1.96174 A30 1.89201 -0.00000 0.00002 -0.00003 -0.00001 1.89200 A31 1.90295 -0.00001 0.00004 -0.00005 -0.00001 1.90294 A32 1.92559 0.00000 -0.00000 0.00003 0.00002 1.92561 A33 1.87018 -0.00000 0.00001 0.00000 0.00001 1.87019 A34 1.95208 -0.00001 0.00007 -0.00000 0.00007 1.95215 A35 1.92826 0.00000 -0.00003 -0.00003 -0.00005 1.92821 A36 1.89891 0.00000 0.00003 -0.00000 0.00003 1.89893 A37 1.83789 0.00000 0.00003 -0.00001 0.00002 1.83791 A38 1.93877 0.00001 -0.00008 0.00005 -0.00003 1.93874 A39 1.90724 -0.00001 -0.00003 -0.00001 -0.00004 1.90720 A40 1.91687 0.00000 0.00001 -0.00002 -0.00001 1.91686 A41 1.89938 -0.00000 -0.00001 0.00000 -0.00000 1.89937 A42 1.91799 -0.00000 0.00001 0.00001 0.00001 1.91800 A43 1.94069 -0.00000 -0.00004 0.00002 -0.00002 1.94066 A44 1.91058 0.00000 0.00004 -0.00000 0.00004 1.91061 A45 1.87793 -0.00000 -0.00000 -0.00001 -0.00001 1.87792 A46 1.88687 -0.00000 -0.00001 -0.00000 -0.00002 1.88685 A47 1.95793 -0.00000 -0.00002 0.00002 0.00001 1.95794 A48 1.89561 0.00000 -0.00001 0.00000 -0.00001 1.89560 A49 1.96668 0.00000 -0.00000 0.00001 0.00000 1.96669 A50 1.89722 -0.00000 0.00001 -0.00003 -0.00002 1.89720 A51 1.85760 0.00000 0.00003 0.00000 0.00003 1.85763 A52 1.89744 -0.00001 0.00002 0.00000 0.00002 1.89746 A53 1.91148 0.00001 0.00008 0.00001 0.00009 1.91156 A54 1.93424 -0.00000 -0.00005 -0.00000 -0.00005 1.93419 A55 1.88488 -0.00000 -0.00007 -0.00000 -0.00007 1.88481 A56 1.89573 0.00001 0.00008 0.00001 0.00009 1.89582 A57 1.93888 -0.00000 -0.00006 -0.00001 -0.00007 1.93880 A58 1.92337 -0.00000 -0.00007 0.00001 -0.00006 1.92331 A59 1.91425 0.00001 -0.00002 0.00004 0.00002 1.91427 A60 1.85941 0.00000 0.00000 0.00000 0.00001 1.85941 A61 1.95155 -0.00001 0.00007 -0.00004 0.00002 1.95158 A62 1.89253 0.00000 0.00003 -0.00000 0.00003 1.89256 A63 1.92038 -0.00000 -0.00001 -0.00001 -0.00002 1.92036 A64 2.18957 -0.00001 -0.00007 -0.00000 -0.00007 2.18949 A65 2.06112 0.00000 -0.00024 0.00004 -0.00020 2.06091 A66 2.02773 0.00000 0.00004 -0.00003 0.00001 2.02774 A67 2.13029 0.00001 -0.00008 0.00003 -0.00006 2.13024 A68 2.08547 -0.00000 0.00002 -0.00000 0.00002 2.08549 A69 2.04073 -0.00000 -0.00012 0.00004 -0.00007 2.04065 A70 2.10909 0.00000 -0.00021 -0.00005 -0.00029 2.10880 A71 2.11371 -0.00001 -0.00031 0.00001 -0.00034 2.11337 A72 2.05706 0.00000 -0.00030 -0.00002 -0.00035 2.05670 A73 1.99479 -0.00000 -0.00001 0.00001 -0.00001 1.99478 A74 2.01662 0.00000 0.00002 -0.00000 0.00001 2.01663 A75 1.85240 0.00001 0.00018 -0.00036 -0.00018 1.85222 A76 1.90251 -0.00000 -0.00002 -0.00000 -0.00002 1.90249 A77 1.85426 0.00001 0.00002 0.00005 0.00007 1.85433 A78 1.91004 -0.00000 -0.00005 0.00001 -0.00004 1.91000 A79 1.80442 0.00002 -0.00002 0.00002 0.00000 1.80443 A80 1.89735 -0.00001 0.00001 -0.00005 -0.00003 1.89732 A81 1.88447 0.00001 0.00032 -0.00003 0.00028 1.88475 A82 1.88819 0.00001 -0.00012 0.00006 -0.00005 1.88814 A83 1.91314 -0.00004 -0.00028 0.00004 -0.00024 1.91291 A84 1.92798 -0.00002 0.00011 -0.00008 0.00003 1.92801 A85 1.92461 0.00002 0.00015 -0.00004 0.00012 1.92473 A86 1.92460 0.00001 -0.00018 0.00005 -0.00013 1.92446 A87 3.25746 -0.00002 0.00074 -0.00042 0.00032 3.25778 A88 3.02832 -0.00002 -0.00035 -0.00027 -0.00062 3.02770 D1 -0.03837 0.00001 -0.00048 -0.00011 -0.00059 -0.03896 D2 -3.07074 0.00000 0.00262 -0.00026 0.00236 -3.06838 D3 3.11927 0.00000 -0.00105 -0.00017 -0.00122 3.11805 D4 0.08690 -0.00001 0.00206 -0.00033 0.00173 0.08863 D5 0.18390 -0.00001 0.00055 0.00005 0.00060 0.18450 D6 3.07167 -0.00000 -0.00029 0.00036 0.00007 3.07174 D7 -2.97379 -0.00000 0.00112 0.00012 0.00123 -2.97256 D8 -0.08601 0.00001 0.00028 0.00042 0.00070 -0.08531 D9 -3.14126 -0.00002 -0.00471 -0.00033 -0.00503 3.13689 D10 0.08972 0.00002 0.00691 0.00046 0.00737 0.09709 D11 0.01627 -0.00002 -0.00527 -0.00039 -0.00566 0.01061 D12 -3.03594 0.00001 0.00635 0.00040 0.00675 -3.02919 D13 -1.07105 -0.00000 -0.00005 0.00000 -0.00005 -1.07109 D14 3.05643 0.00000 -0.00007 0.00002 -0.00005 3.05638 D15 0.97855 0.00000 -0.00005 0.00001 -0.00004 0.97851 D16 0.92429 -0.00000 0.00001 -0.00001 -0.00000 0.92429 D17 -1.23141 0.00000 -0.00002 0.00001 -0.00001 -1.23142 D18 2.97389 0.00000 0.00000 -0.00000 0.00000 2.97390 D19 3.05394 0.00000 -0.00009 0.00006 -0.00003 3.05391 D20 0.89823 0.00001 -0.00011 0.00008 -0.00003 0.89820 D21 -1.17965 0.00001 -0.00009 0.00006 -0.00002 -1.17967 D22 1.04166 -0.00000 0.00007 -0.00005 0.00002 1.04169 D23 -0.96605 -0.00001 0.00003 -0.00004 -0.00001 -0.96606 D24 -3.07390 0.00001 0.00007 -0.00003 0.00004 -3.07386 D25 -1.02678 -0.00000 -0.00004 -0.00001 -0.00005 -1.02683 D26 0.95520 0.00000 0.00000 -0.00002 -0.00001 0.95519 D27 3.09081 -0.00001 0.00002 -0.00009 -0.00007 3.09075 D28 2.81699 -0.00001 0.00066 -0.00122 -0.00056 2.81643 D29 0.72326 -0.00002 0.00063 -0.00120 -0.00057 0.72268 D30 -1.35504 -0.00000 0.00061 -0.00117 -0.00056 -1.35560 D31 1.22007 -0.00000 -0.00051 -0.00020 -0.00071 1.21935 D32 -3.02188 -0.00000 -0.00045 -0.00023 -0.00068 -3.02256 D33 -0.92816 -0.00001 -0.00048 -0.00026 -0.00074 -0.92890 D34 -0.94646 -0.00000 -0.00060 -0.00023 -0.00083 -0.94728 D35 1.09478 -0.00000 -0.00053 -0.00026 -0.00079 1.09399 D36 -3.09469 -0.00001 -0.00057 -0.00028 -0.00085 -3.09554 D37 -3.02749 0.00000 -0.00056 -0.00019 -0.00076 -3.02825 D38 -0.98626 0.00000 -0.00050 -0.00022 -0.00072 -0.98698 D39 1.10746 -0.00001 -0.00053 -0.00025 -0.00078 1.10668 D40 -1.59075 -0.00000 0.00064 -0.00016 0.00048 -1.59027 D41 0.56712 0.00000 0.00071 -0.00011 0.00059 0.56771 D42 2.64084 -0.00001 0.00073 -0.00017 0.00055 2.64140 D43 1.10522 0.00000 -0.00000 -0.00000 -0.00001 1.10521 D44 -3.03363 0.00000 -0.00000 -0.00002 -0.00002 -3.03365 D45 -0.94879 0.00000 -0.00003 0.00001 -0.00002 -0.94880 D46 -1.00607 -0.00000 -0.00006 -0.00002 -0.00009 -1.00616 D47 1.13827 0.00000 -0.00006 -0.00004 -0.00010 1.13817 D48 -3.06007 0.00000 -0.00009 -0.00001 -0.00009 -3.06017 D49 -3.11876 0.00000 -0.00012 0.00003 -0.00009 -3.11885 D50 -0.97442 0.00000 -0.00012 0.00001 -0.00011 -0.97452 D51 1.11043 0.00000 -0.00014 0.00004 -0.00010 1.11032 D52 -1.10614 0.00000 0.00003 -0.00005 -0.00002 -1.10617 D53 2.99793 0.00000 0.00005 -0.00007 -0.00002 2.99791 D54 0.94954 -0.00000 0.00003 -0.00009 -0.00006 0.94948 D55 0.94298 0.00000 0.00007 -0.00006 0.00000 0.94298 D56 -1.23613 0.00000 0.00009 -0.00008 0.00000 -1.23613 D57 2.99866 -0.00000 0.00007 -0.00010 -0.00003 2.99863 D58 3.10400 0.00000 0.00013 -0.00007 0.00005 3.10405 D59 0.92489 0.00000 0.00015 -0.00009 0.00006 0.92495 D60 -1.12350 -0.00000 0.00013 -0.00011 0.00002 -1.12348 D61 1.09925 0.00000 0.00003 0.00004 0.00006 1.09931 D62 -3.05009 0.00001 -0.00000 0.00007 0.00006 -3.05002 D63 -0.92973 0.00000 0.00004 0.00003 0.00007 -0.92966 D64 -0.95138 0.00000 -0.00003 0.00004 0.00001 -0.95137 D65 1.18248 0.00000 -0.00005 0.00007 0.00001 1.18249 D66 -2.98036 -0.00000 -0.00001 0.00003 0.00002 -2.98034 D67 -3.08681 0.00000 0.00000 0.00001 0.00001 -3.08680 D68 -0.95296 0.00000 -0.00003 0.00004 0.00002 -0.95294 D69 1.16739 -0.00000 0.00002 0.00000 0.00002 1.16742 D70 -2.66581 0.00000 -0.00032 0.00003 -0.00029 -2.66610 D71 0.72345 -0.00001 0.00048 -0.00026 0.00022 0.72367 D72 -0.62326 0.00000 -0.00037 0.00005 -0.00033 -0.62359 D73 2.76600 -0.00000 0.00043 -0.00025 0.00018 2.76617 D74 1.55043 0.00000 -0.00034 0.00007 -0.00026 1.55017 D75 -1.34350 -0.00000 0.00047 -0.00022 0.00024 -1.34325 D76 -1.12759 0.00000 0.00001 0.00003 0.00005 -1.12754 D77 0.99015 -0.00000 0.00002 0.00000 0.00002 0.99018 D78 3.05404 -0.00000 0.00002 -0.00000 0.00002 3.05406 D79 3.07360 0.00000 -0.00004 0.00007 0.00004 3.07363 D80 -1.09185 -0.00000 -0.00003 0.00004 0.00002 -1.09183 D81 0.97203 -0.00000 -0.00003 0.00004 0.00001 0.97204 D82 0.92910 0.00000 -0.00002 0.00005 0.00003 0.92912 D83 3.04684 -0.00000 -0.00002 0.00002 0.00001 3.04684 D84 -1.17247 0.00000 -0.00002 0.00002 0.00000 -1.17247 D85 2.97092 0.00000 -0.00130 0.00009 -0.00121 2.96971 D86 -1.23087 0.00000 -0.00129 0.00007 -0.00122 -1.23209 D87 0.89960 -0.00000 -0.00126 0.00007 -0.00120 0.89840 D88 -3.09383 0.00000 0.00004 -0.00007 -0.00003 -3.09386 D89 1.09435 -0.00000 0.00002 -0.00004 -0.00002 1.09433 D90 -0.96837 0.00000 0.00007 -0.00005 0.00003 -0.96834 D91 1.03648 -0.00000 0.00008 -0.00008 -0.00000 1.03648 D92 -1.05853 -0.00000 0.00005 -0.00004 0.00001 -1.05852 D93 -3.12124 0.00000 0.00011 -0.00005 0.00006 -3.12119 D94 -1.01286 -0.00000 0.00005 -0.00007 -0.00002 -1.01289 D95 -3.10787 -0.00000 0.00002 -0.00003 -0.00001 -3.10788 D96 1.11260 0.00000 0.00008 -0.00004 0.00004 1.11264 D97 -1.04107 0.00001 -0.00004 0.00004 0.00001 -1.04106 D98 1.08131 0.00001 -0.00006 0.00005 -0.00000 1.08131 D99 -3.11778 0.00001 -0.00004 0.00006 0.00003 -3.11776 D100 3.07757 0.00000 -0.00010 0.00003 -0.00007 3.07750 D101 -1.07745 0.00000 -0.00015 0.00005 -0.00011 -1.07755 D102 0.97479 0.00000 -0.00016 0.00004 -0.00012 0.97467 D103 -1.09494 0.00000 -0.00001 0.00001 -0.00000 -1.09495 D104 1.03322 -0.00000 -0.00007 0.00002 -0.00004 1.03318 D105 3.08546 -0.00000 -0.00007 0.00002 -0.00005 3.08541 D106 0.98886 0.00001 -0.00010 0.00006 -0.00005 0.98882 D107 3.11703 0.00001 -0.00015 0.00007 -0.00008 3.11695 D108 -1.11392 0.00000 -0.00016 0.00006 -0.00009 -1.11401 D109 0.69445 0.00001 0.00026 0.00026 0.00052 0.69497 D110 -1.46174 0.00001 0.00021 0.00023 0.00044 -1.46131 D111 2.80116 0.00001 0.00023 0.00022 0.00045 2.80161 D112 1.12984 -0.00000 -0.00003 0.00005 0.00001 1.12985 D113 -2.97946 -0.00000 -0.00006 0.00008 0.00001 -2.97944 D114 -0.92481 0.00000 -0.00002 0.00006 0.00004 -0.92477 D115 -0.97351 0.00000 -0.00000 0.00004 0.00004 -0.97347 D116 1.20038 -0.00000 -0.00004 0.00007 0.00004 1.20042 D117 -3.02816 0.00000 0.00001 0.00006 0.00007 -3.02810 D118 -3.04608 0.00000 0.00000 0.00004 0.00004 -3.04604 D119 -0.87219 -0.00000 -0.00003 0.00007 0.00005 -0.87215 D120 1.18245 0.00000 0.00001 0.00006 0.00007 1.18252 D121 -1.04355 -0.00000 0.00004 0.00001 0.00006 -1.04349 D122 1.07009 -0.00000 0.00002 0.00000 0.00003 1.07012 D123 -3.12102 0.00000 0.00004 0.00001 0.00005 -3.12098 D124 -0.79284 -0.00000 -0.00011 0.00005 -0.00006 -0.79291 D125 -2.84861 -0.00000 -0.00009 0.00005 -0.00004 -2.84864 D126 1.28944 0.00000 -0.00003 0.00006 0.00003 1.28947 D127 -2.92722 0.00000 -0.00008 0.00003 -0.00005 -2.92727 D128 1.30020 0.00000 -0.00006 0.00003 -0.00002 1.30018 D129 -0.84494 0.00001 -0.00000 0.00005 0.00005 -0.84489 D130 1.27811 -0.00000 -0.00012 0.00007 -0.00005 1.27806 D131 -0.77766 0.00000 -0.00009 0.00007 -0.00002 -0.77768 D132 -2.92280 0.00000 -0.00003 0.00008 0.00005 -2.92275 D133 0.35996 -0.00000 0.00024 0.00005 0.00029 0.36026 D134 -2.88899 0.00001 -0.00283 0.00021 -0.00262 -2.89161 D135 2.43253 0.00000 0.00031 0.00006 0.00037 2.43289 D136 -0.81643 0.00001 -0.00276 0.00022 -0.00255 -0.81897 D137 -1.74625 0.00000 0.00024 0.00005 0.00029 -1.74596 D138 1.28799 0.00001 -0.00283 0.00020 -0.00262 1.28536 D139 -2.34823 -0.00000 0.00211 -0.00013 0.00198 -2.34625 D140 1.87136 0.00000 0.00209 -0.00014 0.00195 1.87330 D141 -0.20584 -0.00000 0.00206 -0.00014 0.00192 -0.20392 D142 -0.52909 -0.00000 0.00016 -0.00008 0.00007 -0.52902 D143 -2.66815 0.00000 0.00022 -0.00010 0.00012 -2.66804 D144 1.51084 0.00000 0.00014 -0.00006 0.00008 1.51092 D145 -2.85367 -0.00001 -0.00039 0.00077 0.00038 -2.85329 D146 1.39413 0.00000 -0.00041 0.00085 0.00044 1.39457 D147 -0.74414 0.00001 -0.00020 0.00091 0.00072 -0.74343 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005886 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-1.988240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093238 -0.145283 0.666085 2 6 0 0.739428 1.297537 -1.413729 3 6 0 3.344482 -0.779987 -0.290868 4 6 0 -0.759478 0.512265 0.454464 5 6 0 0.318669 0.911393 1.466207 6 6 0 1.681686 0.832573 0.754880 7 6 0 1.972548 -0.629600 0.360280 8 6 0 0.864627 -1.009838 -0.629077 9 6 0 -0.496908 -0.941850 0.065277 10 6 0 -1.615195 -1.518862 -0.782048 11 6 0 -0.635985 1.468443 -0.732023 12 7 0 -2.899144 -1.150802 -0.179883 13 7 0 -2.075760 0.600345 1.071078 14 7 0 -4.322027 0.102488 1.123824 15 8 0 1.732231 1.638466 -0.399180 16 8 0 0.918622 -0.134911 -1.729319 17 8 0 0.867343 1.995529 -2.474203 18 8 0 0.005811 2.204468 1.943657 19 8 0 1.906255 -1.483539 1.486553 20 8 0 -1.524916 -2.914945 -0.787623 21 8 0 -1.660960 1.266610 -1.675413 22 8 0 4.372507 -0.580454 0.667161 23 1 0 3.446569 -0.102087 -1.134365 24 1 0 3.442474 -1.805677 -0.649859 25 1 0 0.312734 0.195333 2.290201 26 1 0 2.450070 1.201226 1.439467 27 1 0 1.032032 -2.021407 -1.003365 28 1 0 -0.456407 -1.544047 0.974856 29 1 0 -1.578942 -1.120167 -1.793934 30 1 0 -0.670968 2.493175 -0.354994 31 1 0 -3.704931 -1.651580 -0.512635 32 1 0 -2.249039 1.395364 1.664363 33 1 0 -4.489183 0.853972 1.765982 34 1 0 -5.088078 -0.506427 0.906092 35 1 0 0.575397 2.409248 2.684784 36 1 0 2.765806 -1.430974 1.915058 37 1 0 -1.632793 -3.237231 -1.681552 38 1 0 -1.262095 1.560296 -2.505511 39 1 0 4.613366 0.345894 0.670598 40 1 0 2.717880 2.109093 -2.805610 41 6 0 3.752194 2.186881 -3.171179 42 17 0 3.827688 3.536061 -4.315768 43 17 0 4.169481 0.664748 -3.978733 44 17 0 4.845801 2.477544 -1.805285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593113 0.000000 3 C 6.539330 3.516138 0.000000 4 C 2.433843 2.520618 4.366683 0.000000 5 C 3.660310 2.936014 3.886338 1.531446 0.000000 6 C 4.874832 2.409752 2.541422 2.480348 1.539486 7 C 5.098065 2.895091 1.526045 2.962548 2.516555 8 C 4.253186 2.440355 2.513344 2.475595 2.894721 9 C 2.781442 2.954799 3.861258 1.528025 2.462169 10 C 2.483630 3.724966 5.038411 2.527190 3.834138 11 C 3.255289 1.544569 4.592839 1.528815 2.460464 12 N 1.328308 4.555870 6.255612 2.783228 4.161319 13 N 1.324856 3.819114 5.756669 1.456218 2.446664 14 N 1.334481 5.786679 7.845730 3.647975 4.723093 15 O 5.253732 1.459863 2.908608 2.864550 2.450808 16 O 4.672589 1.477706 2.893106 2.829093 3.415565 17 O 5.489143 1.275994 4.313544 3.663838 4.123497 18 O 4.093608 3.554259 5.004677 2.380528 1.413465 19 O 5.240137 4.184197 2.392218 3.486341 2.873420 20 O 3.499132 4.823305 5.340023 3.724841 4.808265 21 O 3.086660 2.414809 5.582112 2.432711 3.730266 22 O 7.478417 4.588705 1.419320 5.251337 4.392913 23 H 6.783255 3.060327 1.086949 4.537910 4.192120 24 H 6.870527 4.185677 1.091108 4.924305 4.649555 25 H 3.788722 3.887933 4.099349 2.149422 1.091670 26 H 5.756689 3.328107 2.778352 3.427257 2.151183 27 H 4.829571 3.356994 2.719595 3.428450 3.899871 28 H 3.000792 3.899995 4.078309 2.142680 2.621326 29 H 3.048800 3.371156 5.158975 2.896834 4.284469 30 H 3.724440 2.130654 5.180882 2.141743 2.607334 31 H 2.008104 5.409399 7.106552 3.780635 5.164688 32 H 2.020600 4.291289 6.312096 2.112466 2.620423 33 H 2.038860 6.135609 8.262370 3.968318 4.817531 34 H 2.041424 6.526537 8.521479 4.469729 5.617548 35 H 4.905064 4.249778 5.166580 3.217881 1.947924 36 H 6.127098 4.757289 2.371657 4.282188 3.417108 37 H 4.147823 5.124772 5.722352 4.402723 5.561265 38 H 4.039939 2.295022 5.621576 3.180007 4.323706 39 H 7.722241 4.500826 1.949895 5.379762 4.404226 40 H 7.134701 2.551514 3.881152 5.026923 5.043721 41 C 8.186789 3.599489 4.155085 6.025347 5.909426 42 Cl 9.288184 4.792721 5.921283 7.276026 7.254884 43 Cl 8.658959 4.329541 4.045767 6.631072 6.673602 44 Cl 8.718671 4.290458 3.893447 6.355150 5.800898 6 7 8 9 10 6 C 0.000000 7 C 1.542161 0.000000 8 C 2.444872 1.533263 0.000000 9 C 2.893165 2.506539 1.529878 0.000000 10 C 4.331376 3.868797 2.536143 1.517059 0.000000 11 C 2.826094 3.521271 2.899018 2.542545 3.144096 12 N 5.078539 4.929179 3.793101 2.423737 1.465127 13 N 3.777872 4.290314 3.758868 2.425443 2.852583 14 N 6.059185 6.382839 5.586708 4.103986 3.686199 15 O 1.408500 2.403884 2.796266 3.441338 4.617420 16 O 2.773002 2.392050 1.406751 2.423933 3.038564 17 O 3.527407 4.018342 3.526575 4.115621 4.623562 18 O 2.470596 3.795666 4.205744 3.698696 4.890840 19 O 2.439293 1.414955 2.405259 2.844055 4.189082 20 O 5.167737 4.332751 3.060145 2.382717 1.399010 21 O 4.155478 4.576247 3.557474 3.043404 2.925585 22 O 3.040535 2.419999 3.764283 4.919763 6.231644 23 H 2.749117 2.164479 2.783119 4.206584 5.268095 24 H 3.469009 2.136403 2.697979 4.095894 5.067519 25 H 2.153443 2.675835 3.206120 2.626593 4.011743 26 H 1.093151 2.178210 3.417793 3.894336 5.372186 27 H 3.414481 2.163614 1.091508 2.155249 2.703580 28 H 3.204396 2.667160 2.145486 1.091612 2.104788 29 H 4.576171 4.182627 2.709260 2.158531 1.088202 30 H 3.086163 4.153495 3.834615 3.465014 4.143715 31 H 6.065745 5.834397 4.615870 3.336033 2.111207 32 H 4.073635 4.860341 4.554095 3.330107 3.857382 33 H 6.253193 6.777238 6.154135 4.696343 4.514710 34 H 6.902571 7.082762 6.168051 4.687793 3.991961 35 H 2.726593 4.073076 4.770269 4.386515 5.678702 36 H 2.764954 1.920623 3.203819 3.782358 5.145412 37 H 5.786647 4.895641 3.508004 3.100068 1.939642 38 H 4.452592 4.844720 3.827472 3.668132 3.546297 39 H 2.972996 2.832279 4.192876 5.304677 6.662016 40 H 3.921771 4.251919 4.230789 5.280634 6.002699 41 C 4.640592 4.854988 5.001934 6.190191 6.946174 42 Cl 6.133975 6.531440 6.560231 7.612317 8.225837 43 Cl 5.350175 5.032781 4.994647 6.380467 6.960562 44 Cl 4.389988 4.753904 5.421720 6.613304 7.665686 11 12 13 14 15 11 C 0.000000 12 N 3.505309 0.000000 13 N 2.465303 2.304209 0.000000 14 N 4.347058 2.301084 2.301382 0.000000 15 O 2.397527 5.410891 4.211905 6.429060 0.000000 16 O 2.445842 4.243598 4.165231 5.971700 2.361376 17 O 2.360722 5.417539 4.814293 6.592342 2.276235 18 O 2.848315 4.919962 2.769033 4.880639 2.964754 19 O 4.483220 5.097017 4.513495 6.437279 3.651464 20 O 4.472960 2.317337 4.014406 4.536779 5.611902 21 O 1.407585 3.100579 2.856428 4.033880 3.644282 22 O 5.589336 7.343002 6.567921 8.733263 3.609951 23 H 4.392685 6.502223 5.987779 8.092734 2.551269 24 H 5.230720 6.392641 6.261108 8.189904 3.853556 25 H 3.413900 4.269608 2.712047 4.780174 3.366062 26 H 3.782923 6.063697 4.580383 6.867908 2.021656 27 H 3.877494 4.109772 4.564567 6.140181 3.774916 28 H 3.467099 2.730389 2.688862 4.204318 4.099573 29 H 2.952579 2.085433 3.378651 4.187208 4.529819 30 H 1.092452 4.274810 2.754983 4.607876 2.551048 31 H 4.381907 1.005384 3.198986 2.477007 6.356100 32 H 2.889628 3.210427 1.007010 2.502197 4.490860 33 H 4.633006 3.214612 2.524248 1.002514 6.633954 34 H 5.138547 2.527052 3.213444 1.002506 7.267799 35 H 3.745281 5.740445 3.592326 5.634048 3.382780 36 H 5.194789 6.046398 5.317830 7.294857 3.980633 37 H 4.902917 2.865631 4.743436 5.124045 6.061377 38 H 1.883006 3.929189 3.791510 4.965931 3.661793 39 H 5.548255 7.707218 6.705932 8.950190 3.334082 40 H 3.994822 7.005163 6.346969 8.308261 2.642707 41 C 5.071661 8.020491 7.380982 9.380021 3.473470 42 Cl 6.086268 9.182728 8.513944 10.382507 4.830267 43 Cl 5.854874 8.227572 8.031673 9.922597 4.438639 44 Cl 5.676279 8.705802 7.726923 9.913105 3.517883 16 17 18 19 20 16 O 0.000000 17 O 2.257489 0.000000 18 O 4.449345 4.505927 0.000000 19 O 3.624369 5.373160 4.173970 0.000000 20 O 3.819196 5.716661 6.000950 4.358181 0.000000 21 O 2.936224 2.749856 4.093333 5.503306 4.276924 22 O 4.227404 5.365634 5.334160 2.751248 6.507368 23 H 2.597222 3.584350 5.160739 3.339189 5.722592 24 H 3.213491 4.940516 5.883726 2.651037 5.091603 25 H 4.078321 5.123265 2.061776 2.450260 4.745923 26 H 3.764545 4.295667 2.689814 2.739692 6.140302 27 H 2.024535 4.280919 5.253199 2.693188 2.717157 28 H 3.344987 5.116339 3.899178 2.418196 2.475359 29 H 2.685653 4.019284 5.247306 4.800024 2.058350 30 H 3.364878 2.665539 2.413541 5.084057 5.492190 31 H 5.015761 6.168861 5.888301 5.959061 2.534595 32 H 4.888037 5.215340 2.411847 5.058278 5.011522 33 H 6.514552 6.926377 4.696849 6.814959 5.432541 34 H 6.569921 7.290625 5.862866 7.086069 4.622309 35 H 5.106354 5.183777 0.956886 4.284942 6.694472 36 H 4.286415 5.883086 4.564518 0.961876 5.283649 37 H 4.017013 5.853269 6.740865 5.063319 0.956355 38 H 2.869099 2.173687 4.670935 5.936325 4.800833 39 H 4.431919 5.161759 5.128794 3.367648 7.101970 40 H 3.071039 1.883404 5.469913 5.655829 6.878557 41 C 3.936852 2.974013 6.340129 6.210792 7.717374 42 Cl 5.350553 3.811593 7.453877 7.909186 9.094705 43 Cl 4.033286 3.865061 7.401458 6.293384 7.444699 44 Cl 4.717353 4.062993 6.128184 5.930203 8.408365 21 22 23 24 25 21 O 0.000000 22 O 6.730678 0.000000 23 H 5.315347 2.081271 0.000000 24 H 6.044481 2.025012 1.771153 0.000000 25 H 4.557323 4.440480 4.651562 4.737432 0.000000 26 H 5.158228 2.732509 3.052252 3.793628 2.510732 27 H 4.302896 4.003221 3.087222 2.445759 4.034713 28 H 4.046562 4.933721 4.664899 4.231953 2.312391 29 H 2.391125 6.462818 5.169843 5.195522 4.689257 30 H 2.056223 5.994050 4.929189 5.957137 3.639342 31 H 3.747760 8.233118 7.343802 7.150383 5.235323 32 H 3.393599 6.981629 6.520367 6.927886 2.897314 33 H 4.473513 9.044033 8.503071 8.707537 4.875143 34 H 4.642516 9.463891 8.784483 8.768087 5.619341 35 H 5.031722 5.237095 5.397807 6.091433 2.264091 36 H 6.305925 2.205022 3.395344 2.679007 2.967013 37 H 4.503933 6.974134 5.994036 5.373275 5.598428 38 H 0.966648 6.811563 5.178327 6.075046 5.228964 39 H 6.761557 0.957155 2.195448 2.782777 4.597958 40 H 4.600148 4.693782 2.865897 4.527441 5.951008 41 C 5.690910 4.772398 3.079187 4.732177 6.754467 42 Cl 6.499780 6.486302 4.847959 6.490104 8.194767 43 Cl 6.297743 4.814154 3.033326 4.208675 7.375255 44 Cl 6.619756 3.960851 3.010395 4.652990 6.521517 26 27 28 29 30 26 H 0.000000 27 H 4.285280 0.000000 28 H 4.024922 2.521247 0.000000 29 H 5.663628 2.873050 3.017607 0.000000 30 H 3.824932 4.868475 4.256019 3.993896 0.000000 31 H 7.059267 4.776653 3.574507 2.538495 5.138947 32 H 4.708492 5.436592 3.511280 4.328596 2.788064 33 H 6.955604 6.813289 4.758115 5.003971 4.665222 34 H 7.747531 6.587635 4.746973 4.469994 5.486238 35 H 2.554316 5.782877 4.429110 6.095642 3.286445 36 H 2.693391 3.445544 3.358485 5.721018 5.688892 37 H 6.790467 3.006570 3.362627 2.120728 5.960069 38 H 5.428807 4.510883 4.732762 2.791347 2.417522 39 H 2.450021 4.607843 5.419137 6.824069 5.795415 40 H 4.349325 4.811569 6.141128 5.469395 4.199681 41 C 4.891329 5.459706 6.987257 6.422957 5.252530 42 Cl 6.361763 7.047919 8.494215 7.567811 6.083851 43 Cl 5.709735 5.090366 7.128511 6.403408 6.317006 44 Cl 4.230476 5.952182 7.212197 7.363489 5.704237 31 32 33 34 35 31 H 0.000000 32 H 4.017812 0.000000 33 H 3.476340 2.306876 0.000000 34 H 2.288505 3.500275 1.717198 0.000000 35 H 6.710814 3.169647 5.377086 6.613611 0.000000 36 H 6.914680 5.761919 7.607763 7.972219 4.487502 37 H 2.859093 5.747682 6.064849 5.108050 7.471527 38 H 4.500573 4.288253 5.399875 5.527072 5.571019 39 H 8.636203 7.012957 9.182288 9.741658 4.961810 40 H 7.787997 6.720145 8.626502 9.030539 5.901250 41 C 8.798315 7.747501 9.699098 10.100913 6.665867 42 Cl 9.905342 8.790402 10.646673 11.095062 7.800951 43 Cl 8.909858 8.577630 10.392787 10.532595 7.769374 44 Cl 9.583091 7.971595 10.125802 10.720895 6.196913 36 37 38 39 40 36 H 0.000000 37 H 5.962033 0.000000 38 H 6.686786 4.881864 0.000000 39 H 2.849459 7.575348 6.788481 0.000000 40 H 5.900769 6.983913 4.028825 4.334255 0.000000 41 C 6.319149 7.787045 5.096942 4.346275 1.099772 42 Cl 8.038796 9.090294 5.752092 5.971458 2.355524 43 Cl 6.410860 7.359950 5.698632 4.681344 2.359978 44 Cl 5.783065 8.639800 6.215951 3.275356 2.380012 41 42 43 44 41 C 0.000000 42 Cl 1.770896 0.000000 43 Cl 1.772896 2.911160 0.000000 44 Cl 1.773733 2.908529 2.909899 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404564 -0.939608 0.233128 2 6 0 -0.188175 -0.886888 0.207629 3 6 0 -1.158593 2.373113 -0.683390 4 6 0 2.161628 -0.110453 0.686263 5 6 0 1.601422 0.941353 1.648135 6 6 0 0.173112 1.284731 1.187656 7 6 0 0.226383 1.948762 -0.203202 8 6 0 0.815348 0.885003 -1.137242 9 6 0 2.238189 0.537075 -0.695658 10 6 0 2.964483 -0.338739 -1.699109 11 6 0 1.206986 -1.304025 0.722619 12 7 0 4.183576 -0.858177 -1.074134 13 7 0 3.504952 -0.493761 1.097513 14 7 0 5.551018 -1.459400 0.676186 15 8 0 -0.657531 0.149077 1.122879 16 8 0 -0.015966 -0.249609 -1.114428 17 8 0 -1.005128 -1.862826 0.116565 18 8 0 1.659092 0.406132 2.955076 19 8 0 1.072964 3.082477 -0.193838 20 8 0 3.340178 0.430598 -2.805546 21 8 0 1.690365 -2.383920 -0.039921 22 8 0 -1.637064 3.465379 0.086343 23 1 0 -1.848500 1.533545 -0.658642 24 1 0 -1.070948 2.726368 -1.712003 25 1 0 2.215164 1.841867 1.583811 26 1 0 -0.270126 1.967168 1.917586 27 1 0 0.833932 1.259906 -2.162177 28 1 0 2.815629 1.460056 -0.616375 29 1 0 2.342766 -1.179667 -1.999928 30 1 0 1.075707 -1.609840 1.763145 31 1 0 4.861416 -1.265468 -1.694975 32 1 0 3.661558 -0.618159 2.084462 33 1 0 5.739009 -1.526210 1.658647 34 1 0 6.283587 -1.714048 0.040957 35 1 0 1.459511 1.098679 3.584502 36 1 0 0.539784 3.813766 0.131956 37 1 0 3.125675 -0.041590 -3.609065 38 1 0 0.885453 -2.849874 -0.303382 39 1 0 -2.135568 3.123086 0.828282 40 1 0 -2.726057 -1.100208 0.053119 41 6 0 -3.774970 -0.798084 -0.081052 42 17 0 -4.798240 -2.194769 0.290784 43 17 0 -3.995627 -0.299530 -1.768035 44 17 0 -4.150978 0.547717 1.011453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020149 0.1075009 0.1006860 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3778725193 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3320810047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68984 LenP2D= 141642. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000064 0.000016 -0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1273 335. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1273 335. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074226 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68984 LenP2D= 141642. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052450 -0.000037597 0.000028516 2 6 -0.000039538 0.000014699 -0.000052174 3 6 -0.000030285 0.000000520 0.000014537 4 6 -0.000007625 -0.000012565 0.000016710 5 6 -0.000011867 0.000005589 0.000005863 6 6 -0.000000068 0.000016033 0.000000449 7 6 0.000023636 0.000004601 0.000009459 8 6 -0.000004792 0.000000040 -0.000001743 9 6 -0.000014011 -0.000007884 0.000015847 10 6 0.000024372 -0.000036331 -0.000013473 11 6 0.000011299 0.000015024 0.000010284 12 7 -0.000033780 0.000048013 -0.000023986 13 7 -0.000013834 0.000019785 -0.000053024 14 7 -0.000039350 0.000048557 -0.000046143 15 8 0.000035268 -0.000013934 0.000007918 16 8 -0.000002749 -0.000000845 0.000005746 17 8 0.000005194 -0.000038582 0.000038154 18 8 -0.000007043 -0.000008235 0.000005320 19 8 0.000018843 -0.000028000 -0.000026991 20 8 -0.000001055 0.000031473 -0.000011288 21 8 0.000013639 0.000006799 -0.000017374 22 8 0.000004307 0.000008410 0.000020301 23 1 0.000003423 -0.000000868 -0.000007461 24 1 0.000005224 0.000003769 -0.000005453 25 1 0.000004855 -0.000000631 -0.000002185 26 1 -0.000005411 0.000004800 0.000003598 27 1 0.000001779 0.000002955 -0.000002591 28 1 0.000001451 0.000003793 -0.000006365 29 1 0.000006828 0.000003998 0.000001049 30 1 -0.000003079 -0.000005587 -0.000005309 31 1 0.000007319 -0.000028227 0.000018178 32 1 0.000000177 -0.000015462 0.000010309 33 1 0.000002801 -0.000012896 0.000015441 34 1 0.000001810 -0.000012129 0.000005302 35 1 0.000000579 0.000001071 -0.000000643 36 1 -0.000016532 0.000010580 0.000014972 37 1 -0.000003676 -0.000002259 -0.000002609 38 1 -0.000014804 -0.000010898 0.000013858 39 1 0.000000840 -0.000003295 -0.000003307 40 1 0.000017369 0.000041523 0.000000223 41 6 0.000020779 -0.000113443 0.000065087 42 17 0.000005531 0.000060085 -0.000049065 43 17 -0.000006647 0.000032115 0.000005563 44 17 -0.000013629 0.000005435 -0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113443 RMS 0.000022721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078981 RMS 0.000008951 Search for a local minimum. Step number 41 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.50D-07 DEPred=-1.99D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.47D-02 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 0 ITU= -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00074 0.00161 0.00274 0.00805 0.00969 Eigenvalues --- 0.01019 0.01115 0.01133 0.01302 0.01341 Eigenvalues --- 0.01454 0.01517 0.01644 0.01714 0.01736 Eigenvalues --- 0.01844 0.01972 0.02139 0.02391 0.02558 Eigenvalues --- 0.02768 0.03039 0.03194 0.03257 0.03595 Eigenvalues --- 0.03900 0.04292 0.04639 0.04836 0.04967 Eigenvalues --- 0.05161 0.05180 0.05405 0.05490 0.05621 Eigenvalues --- 0.05689 0.05778 0.05973 0.06075 0.06133 Eigenvalues --- 0.06355 0.06549 0.06692 0.06874 0.07258 Eigenvalues --- 0.07698 0.07907 0.08041 0.08805 0.09059 Eigenvalues --- 0.09962 0.10267 0.11127 0.11576 0.11919 Eigenvalues --- 0.12425 0.13510 0.13660 0.14007 0.14457 Eigenvalues --- 0.14879 0.15505 0.15770 0.15972 0.16004 Eigenvalues --- 0.16013 0.16034 0.16145 0.16226 0.16597 Eigenvalues --- 0.16819 0.17230 0.18130 0.20120 0.21566 Eigenvalues --- 0.22009 0.22351 0.22671 0.23466 0.25077 Eigenvalues --- 0.25260 0.25864 0.26445 0.26829 0.27110 Eigenvalues --- 0.27711 0.28657 0.29408 0.29673 0.29836 Eigenvalues --- 0.29957 0.30638 0.31599 0.32803 0.33963 Eigenvalues --- 0.34402 0.34506 0.34577 0.34614 0.34708 Eigenvalues --- 0.34775 0.35319 0.35597 0.36041 0.36974 Eigenvalues --- 0.39132 0.39417 0.43160 0.43389 0.43780 Eigenvalues --- 0.44736 0.45111 0.46323 0.46492 0.46799 Eigenvalues --- 0.47302 0.47308 0.54043 0.55094 0.55587 Eigenvalues --- 0.56170 0.56289 0.56310 0.58957 0.59239 Eigenvalues --- 0.74969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.42183161D-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: 2.52889 -1.91972 0.72445 -0.93626 0.60264 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108511 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51014 -0.00001 0.00008 -0.00004 0.00005 2.51019 R2 2.50361 -0.00002 -0.00008 0.00000 -0.00008 2.50353 R3 2.52180 0.00003 0.00009 0.00003 0.00012 2.52193 R4 2.91881 0.00000 0.00004 -0.00001 0.00003 2.91884 R5 2.75874 0.00002 0.00000 0.00005 0.00005 2.75879 R6 2.79246 -0.00001 -0.00014 0.00005 -0.00009 2.79237 R7 2.41128 -0.00004 -0.00001 -0.00002 -0.00003 2.41125 R8 2.88381 -0.00002 -0.00001 -0.00003 -0.00004 2.88376 R9 2.68213 0.00001 -0.00002 0.00001 -0.00001 2.68211 R10 2.05404 0.00001 0.00003 -0.00001 0.00002 2.05406 R11 2.06189 -0.00000 -0.00001 0.00000 -0.00000 2.06189 R12 2.89401 0.00001 0.00001 -0.00001 0.00000 2.89402 R13 2.88755 0.00000 -0.00001 -0.00001 -0.00002 2.88753 R14 2.88904 0.00000 -0.00001 0.00003 0.00002 2.88906 R15 2.75185 -0.00001 0.00002 -0.00001 0.00002 2.75187 R16 2.90921 0.00000 0.00000 0.00000 0.00000 2.90921 R17 2.67106 -0.00000 -0.00001 0.00000 -0.00001 2.67105 R18 2.06296 -0.00000 -0.00001 0.00000 -0.00001 2.06295 R19 2.91426 0.00001 -0.00003 0.00001 -0.00002 2.91424 R20 2.66168 -0.00000 0.00002 -0.00001 0.00000 2.66168 R21 2.06576 -0.00000 -0.00002 0.00001 -0.00001 2.06574 R22 2.89745 0.00001 0.00000 0.00003 0.00004 2.89748 R23 2.67388 -0.00000 0.00004 -0.00001 0.00003 2.67391 R24 2.89105 0.00001 0.00001 0.00002 0.00003 2.89108 R25 2.65837 -0.00001 0.00004 -0.00001 0.00002 2.65840 R26 2.06265 -0.00000 -0.00001 0.00000 -0.00001 2.06264 R27 2.86683 0.00000 0.00003 0.00000 0.00004 2.86686 R28 2.06285 -0.00001 -0.00001 -0.00001 -0.00001 2.06284 R29 2.76869 0.00002 -0.00009 0.00004 -0.00005 2.76863 R30 2.64375 -0.00003 0.00005 -0.00003 0.00003 2.64377 R31 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R32 2.65995 0.00000 0.00002 0.00000 0.00002 2.65997 R33 2.06443 -0.00001 -0.00002 -0.00001 -0.00002 2.06441 R34 1.89990 0.00000 0.00003 -0.00001 0.00003 1.89993 R35 1.90297 -0.00000 0.00001 -0.00000 0.00001 1.90298 R36 1.89448 0.00000 0.00003 0.00000 0.00004 1.89451 R37 1.89446 0.00000 0.00003 0.00001 0.00003 1.89450 R38 3.55912 0.00001 0.00030 0.00027 0.00058 3.55969 R39 1.80825 0.00000 -0.00000 0.00000 -0.00000 1.80825 R40 1.81768 -0.00001 -0.00003 0.00000 -0.00002 1.81766 R41 1.80725 0.00000 -0.00000 -0.00000 -0.00000 1.80725 R42 1.82670 -0.00002 -0.00003 -0.00001 -0.00003 1.82667 R43 1.80876 -0.00000 0.00001 -0.00000 0.00001 1.80877 R44 2.07827 -0.00001 0.00008 -0.00008 -0.00000 2.07826 R45 3.34651 0.00008 -0.00030 0.00021 -0.00010 3.34641 R46 3.35029 -0.00003 0.00020 -0.00017 0.00003 3.35032 R47 3.35187 -0.00001 0.00047 -0.00020 0.00027 3.35214 A1 2.10424 0.00000 0.00006 -0.00001 0.00005 2.10429 A2 2.08697 0.00000 -0.00009 0.00001 -0.00008 2.08688 A3 2.09188 -0.00001 0.00005 -0.00000 0.00004 2.09192 A4 1.84733 0.00000 0.00001 -0.00003 -0.00001 1.84731 A5 1.88547 0.00000 0.00003 -0.00004 -0.00001 1.88546 A6 1.97747 0.00001 0.00008 -0.00001 0.00007 1.97754 A7 1.86746 -0.00000 0.00003 -0.00001 0.00002 1.86748 A8 1.96239 -0.00001 -0.00010 0.00004 -0.00006 1.96233 A9 1.91836 -0.00000 -0.00005 0.00004 -0.00001 1.91835 A10 1.92762 -0.00000 0.00012 -0.00003 0.00008 1.92770 A11 1.93274 0.00001 0.00004 0.00000 0.00005 1.93279 A12 1.88995 0.00001 -0.00011 0.00004 -0.00007 1.88988 A13 1.94776 -0.00000 0.00004 -0.00002 0.00001 1.94778 A14 1.86417 0.00000 -0.00003 0.00002 -0.00001 1.86416 A15 1.89919 -0.00001 -0.00006 -0.00000 -0.00006 1.89913 A16 1.87057 0.00000 0.00002 -0.00001 0.00001 1.87058 A17 1.86800 0.00000 -0.00003 0.00005 0.00002 1.86801 A18 1.91862 0.00000 -0.00005 0.00002 -0.00003 1.91859 A19 1.96453 -0.00000 0.00010 -0.00006 0.00004 1.96457 A20 1.89730 0.00000 -0.00005 0.00001 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Maximum Force 0.000079 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007859 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-1.980339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093326 -0.144821 0.665964 2 6 0 0.739439 1.296853 -1.414442 3 6 0 3.344209 -0.780612 -0.291076 4 6 0 -0.759512 0.512355 0.454029 5 6 0 0.318693 0.911611 1.465662 6 6 0 1.681688 0.832426 0.754329 7 6 0 1.972355 -0.629876 0.360105 8 6 0 0.864326 -1.010281 -0.629096 9 6 0 -0.497194 -0.941912 0.065282 10 6 0 -1.615615 -1.518940 -0.781889 11 6 0 -0.635930 1.468204 -0.732724 12 7 0 -2.899445 -1.150721 -0.179639 13 7 0 -2.075767 0.600773 1.070673 14 7 0 -4.322316 0.103903 1.122838 15 8 0 1.732348 1.637923 -0.400004 16 8 0 0.918343 -0.135674 -1.729608 17 8 0 0.867532 1.994493 -2.475108 18 8 0 0.006024 2.204825 1.942846 19 8 0 1.905931 -1.483602 1.486550 20 8 0 -1.525606 -2.915054 -0.787378 21 8 0 -1.661008 1.266258 -1.675995 22 8 0 4.372407 -0.579363 0.666399 23 1 0 3.445878 -0.103924 -1.135611 24 1 0 3.442478 -1.806775 -0.648629 25 1 0 0.312713 0.195741 2.289814 26 1 0 2.450100 1.201201 1.438808 27 1 0 1.031616 -2.021959 -1.003131 28 1 0 -0.456736 -1.543836 0.975036 29 1 0 -1.579337 -1.120334 -1.793808 30 1 0 -0.670757 2.493049 -0.356020 31 1 0 -3.705536 -1.650421 -0.513314 32 1 0 -2.248829 1.395895 1.663891 33 1 0 -4.488224 0.852660 1.768526 34 1 0 -5.087005 -0.508559 0.910251 35 1 0 0.575074 2.409349 2.684452 36 1 0 2.764976 -1.430087 1.915920 37 1 0 -1.632140 -3.237259 -1.681496 38 1 0 -1.262178 1.559469 -2.506258 39 1 0 4.612746 0.347128 0.668570 40 1 0 2.718588 2.110185 -2.804601 41 6 0 3.752972 2.187925 -3.169978 42 17 0 3.829413 3.537731 -4.313686 43 17 0 4.169977 0.666140 -3.978370 44 17 0 4.846288 2.477193 -1.803372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593104 0.000000 3 C 6.539267 3.516054 0.000000 4 C 2.433821 2.520611 4.366631 0.000000 5 C 3.660251 2.936058 3.886321 1.531448 0.000000 6 C 4.874790 2.409791 2.541405 2.480339 1.539487 7 C 5.098034 2.895062 1.526021 2.962534 2.516553 8 C 4.253141 2.440335 2.513329 2.475566 2.894719 9 C 2.781380 2.954812 3.861267 1.528014 2.462171 10 C 2.483568 3.724928 5.038440 2.527165 3.834138 11 C 3.255299 1.544584 4.592791 1.528825 2.460488 12 N 1.328333 4.555967 6.255607 2.783284 4.161327 13 N 1.324812 3.819124 5.756624 1.456226 2.446646 14 N 1.334546 5.786388 7.845834 3.647973 4.723228 15 O 5.253722 1.459891 2.908483 2.864549 2.450849 16 O 4.672508 1.477657 2.893120 2.829030 3.415573 17 O 5.489206 1.275978 4.313366 3.663857 4.123533 18 O 4.093560 3.554391 5.004670 2.380562 1.413459 19 O 5.240063 4.184183 2.392236 3.486334 2.873466 20 O 3.499163 4.823256 5.340155 3.724932 4.808430 21 O 3.086656 2.414848 5.582103 2.432708 3.730281 22 O 7.478369 4.587870 1.419314 5.251051 4.392542 23 H 6.782959 3.060185 1.086960 4.537847 4.192519 24 H 6.870734 4.186335 1.091106 4.924524 4.649504 25 H 3.788664 3.887938 4.099296 2.149422 1.091665 26 H 5.756617 3.328145 2.778401 3.427230 2.151158 27 H 4.829562 3.356942 2.719568 3.428440 3.899876 28 H 3.000729 3.899994 4.078325 2.142671 2.621302 29 H 3.048650 3.370969 5.158965 2.896646 4.284328 30 H 3.724466 2.130679 5.180832 2.141777 2.607390 31 H 2.008067 5.408906 7.106678 3.780531 5.164763 32 H 2.020604 4.291350 6.311984 2.112457 2.620304 33 H 2.038713 6.136534 8.261751 3.968249 4.816809 34 H 2.041259 6.527723 8.520714 4.469631 5.616666 35 H 4.904614 4.250365 5.166984 3.217840 1.947922 36 H 6.126500 4.757133 2.372375 4.281614 3.416224 37 H 4.148350 5.123854 5.721226 4.402448 5.560888 38 H 4.039888 2.295103 5.621548 3.180003 4.323774 39 H 7.721759 4.499269 1.949847 5.379078 4.403735 40 H 7.135000 2.551682 3.881483 5.026820 5.042938 41 C 8.187059 3.599624 4.155403 6.025236 5.908672 42 Cl 9.288832 4.793233 5.921562 7.276142 7.254138 43 Cl 8.659276 4.328986 4.046124 6.630964 6.673090 44 Cl 8.718374 4.290767 3.893145 6.354640 5.799720 6 7 8 9 10 6 C 0.000000 7 C 1.542150 0.000000 8 C 2.444895 1.533282 0.000000 9 C 2.893197 2.506583 1.529892 0.000000 10 C 4.331407 3.868864 2.536175 1.517078 0.000000 11 C 2.826109 3.521273 2.899034 2.542582 3.144079 12 N 5.078577 4.929202 3.793113 2.423716 1.465098 13 N 3.777857 4.290302 3.758837 2.425404 2.852526 14 N 6.059258 6.383030 5.586764 4.104109 3.686168 15 O 1.408501 2.403806 2.796235 3.441351 4.617410 16 O 2.773059 2.392086 1.406763 2.423921 3.038509 17 O 3.527394 4.018255 3.526533 4.115644 4.623550 18 O 2.470608 3.795663 4.205767 3.698707 4.890840 19 O 2.439348 1.414970 2.405188 2.844018 4.189075 20 O 5.167901 4.332953 3.060226 2.382844 1.399023 21 O 4.155514 4.576281 3.557519 3.043439 2.925545 22 O 3.039877 2.420045 3.764390 4.919939 6.231914 23 H 2.749725 2.164500 2.782526 4.206207 5.267456 24 H 3.469014 2.136328 2.698454 4.096178 5.068029 25 H 2.153410 2.675787 3.206057 2.626547 4.011725 26 H 1.093145 2.178229 3.417830 3.894361 5.372215 27 H 3.414495 2.163630 1.091504 2.155288 2.703666 28 H 3.204402 2.667198 2.145489 1.091605 2.104853 29 H 4.576085 4.182632 2.709272 2.158491 1.088202 30 H 3.086185 4.153497 3.834627 3.465050 4.143691 31 H 6.065776 5.834623 4.615932 3.336199 2.111207 32 H 4.073544 4.860247 4.554031 3.330033 3.857339 33 H 6.252745 6.776477 6.153773 4.695727 4.514530 34 H 6.902011 7.081804 6.167629 4.687018 3.991836 35 H 2.727024 4.073312 4.770444 4.386430 5.678564 36 H 2.764376 1.920715 3.204031 3.782186 5.145449 37 H 5.785934 4.894789 3.507038 3.099670 1.939636 38 H 4.452680 4.844736 3.827450 3.668095 3.546120 39 H 2.972199 2.832199 4.192511 5.304438 6.661720 40 H 3.920945 4.252077 4.231834 5.281361 6.003934 41 C 4.639803 4.855109 5.002887 6.190855 6.947340 42 Cl 6.133202 6.531610 6.561429 7.613283 8.227505 43 Cl 5.349549 5.033047 4.995534 6.381178 6.961691 44 Cl 4.388825 4.753315 5.421939 6.613240 7.666075 11 12 13 14 15 11 C 0.000000 12 N 3.505449 0.000000 13 N 2.465321 2.304225 0.000000 14 N 4.346708 2.301106 2.301430 0.000000 15 O 2.397550 5.410971 4.211925 6.428936 0.000000 16 O 2.445807 4.243610 4.165168 5.971461 2.361377 17 O 2.360779 5.417717 4.814355 6.591969 2.276204 18 O 2.848401 4.919998 2.769029 4.880656 2.964881 19 O 4.483235 5.096924 4.513479 6.437664 3.651457 20 O 4.472970 2.317251 4.014482 4.537027 5.611944 21 O 1.407597 3.100741 2.856410 4.033248 3.644332 22 O 5.588696 7.343165 6.567732 8.733464 3.608807 23 H 4.392614 6.501753 5.987725 8.092504 2.551732 24 H 5.231250 6.392992 6.261255 8.190288 3.853869 25 H 3.413916 4.269557 2.712046 4.780560 3.366062 26 H 3.782912 6.063707 4.580340 6.868007 2.021664 27 H 3.877509 4.109798 4.564561 6.140328 3.774855 28 H 3.467123 2.730319 2.688820 4.204711 4.099563 29 H 2.952363 2.085462 3.378447 4.186826 4.529672 30 H 1.092440 4.274952 2.755034 4.607485 2.551095 31 H 4.381376 1.005397 3.198912 2.476907 6.355835 32 H 2.889711 3.210476 1.007014 2.502265 4.490880 33 H 4.634146 3.214513 2.523964 1.002534 6.634356 34 H 5.139945 2.526984 3.213084 1.002524 7.268269 35 H 3.745581 5.740156 3.591962 5.633661 3.383527 36 H 5.194378 6.046079 5.317107 7.294642 3.980265 37 H 4.902447 2.866231 4.743599 5.124910 6.060479 38 H 1.883066 3.929240 3.791498 4.965224 3.661918 39 H 5.546984 7.706881 6.705388 8.949907 3.332371 40 H 3.994697 7.006157 6.346803 8.308085 2.641550 41 C 5.071554 8.021430 7.380810 9.379855 3.472488 42 Cl 6.086503 9.184196 8.513999 10.382564 4.829477 43 Cl 5.854423 8.228492 8.031589 9.922574 4.437466 44 Cl 5.676184 8.706013 7.726315 9.912543 3.517164 16 17 18 19 20 16 O 0.000000 17 O 2.257424 0.000000 18 O 4.449403 4.506080 0.000000 19 O 3.624350 5.373095 4.174008 0.000000 20 O 3.819114 5.716571 6.001098 4.358354 0.000000 21 O 2.936212 2.749986 4.093399 5.503315 4.276838 22 O 4.227088 5.364509 5.333510 2.752054 6.508109 23 H 2.596589 3.584058 5.161377 3.339263 5.721832 24 H 3.214398 4.941256 5.883698 2.650360 5.092091 25 H 4.078282 5.123262 2.061762 2.450259 4.746112 26 H 3.764622 4.295646 2.689763 2.739811 6.140496 27 H 2.024518 4.280833 5.253220 2.693096 2.717269 28 H 3.344976 5.116341 3.899136 2.418154 2.475647 29 H 2.685532 4.019139 5.247155 4.799980 2.058351 30 H 3.364843 2.665600 2.413689 5.084106 5.492213 31 H 5.015385 6.168224 5.888236 5.959518 2.535055 32 H 4.887997 5.215489 2.411751 5.058160 5.011592 33 H 6.514960 6.927938 4.696488 6.813431 5.431889 34 H 6.570548 7.292629 5.862393 7.084066 4.621334 35 H 5.106751 5.184467 0.956884 4.284999 6.694455 36 H 4.286658 5.882955 4.563455 0.961863 5.284131 37 H 4.015856 5.852299 6.740602 5.062586 0.956354 38 H 2.869036 2.173909 4.671118 5.936304 4.800552 39 H 4.430911 5.159763 5.128031 3.368606 7.102181 40 H 3.072520 1.883709 5.468567 5.655944 6.880073 41 C 3.938134 2.974227 6.338839 6.210871 7.718844 42 Cl 5.352167 3.812439 7.452458 7.909254 9.096675 43 Cl 4.033976 3.863996 7.400464 6.293858 7.446277 44 Cl 4.718186 4.063832 6.126704 5.929350 8.408900 21 22 23 24 25 21 O 0.000000 22 O 6.730173 0.000000 23 H 5.315045 2.081283 0.000000 24 H 6.045212 2.024996 1.771120 0.000000 25 H 4.557326 4.440426 4.651888 4.737083 0.000000 26 H 5.158240 2.731719 3.053286 3.793432 2.510694 27 H 4.302946 4.003661 3.086272 2.446269 4.034663 28 H 4.046586 4.934176 4.664609 4.231938 2.312319 29 H 2.390893 6.462858 5.169052 5.196275 4.689124 30 H 2.056197 5.993210 4.929372 5.957585 3.639406 31 H 3.746857 8.233594 7.343135 7.151005 5.235664 32 H 3.393696 6.981218 6.520456 6.927902 2.897179 33 H 4.475370 9.043017 8.502884 8.706967 4.873631 34 H 4.645008 9.462820 8.784041 8.767415 5.617490 35 H 5.031920 5.236858 5.399161 6.091563 2.263765 36 H 6.305669 2.206551 3.396200 2.679144 2.965924 37 H 4.503613 6.973637 5.991831 5.372602 5.598147 38 H 0.966631 6.810940 5.177967 6.075869 5.228991 39 H 6.760309 0.957159 2.195472 2.782775 4.598003 40 H 4.600743 4.692188 2.866489 4.529328 5.950328 41 C 5.691453 4.770679 3.079858 4.734051 6.753777 42 Cl 6.500902 6.484331 4.848599 6.492003 8.194040 43 Cl 6.297735 4.813122 3.032919 4.210908 7.374951 44 Cl 6.620234 3.958140 3.011515 4.653655 6.520161 26 27 28 29 30 26 H 0.000000 27 H 4.285315 0.000000 28 H 4.024923 2.521297 0.000000 29 H 5.663541 2.873183 3.017630 0.000000 30 H 3.824923 4.868483 4.256049 3.993655 0.000000 31 H 7.059348 4.776879 3.575087 2.537988 5.138382 32 H 4.708344 5.436548 3.511144 4.328430 2.788206 33 H 6.954893 6.812793 4.756649 5.004453 4.666650 34 H 7.746652 6.587028 4.745038 4.471011 5.487835 35 H 2.554795 5.783009 4.428815 6.095487 3.286879 36 H 2.692667 3.446114 3.358218 5.721109 5.688318 37 H 6.789765 3.005450 3.362502 2.120560 5.959662 38 H 5.428896 4.510822 4.732721 2.790971 2.417617 39 H 2.449437 4.607781 5.419346 6.823389 5.793977 40 H 4.347972 4.813085 6.141678 5.470843 4.198785 41 C 4.889991 5.461148 6.987762 6.424324 5.251746 42 Cl 6.360272 7.049652 8.494938 7.569804 6.083256 43 Cl 5.708773 5.091880 7.129285 6.404562 6.315990 44 Cl 4.228665 5.952687 7.211817 7.364167 5.703760 31 32 33 34 35 31 H 0.000000 32 H 4.017744 0.000000 33 H 3.476321 2.306717 0.000000 34 H 2.288852 3.500024 1.717001 0.000000 35 H 6.710519 3.169079 5.375796 6.612195 0.000000 36 H 6.915002 5.760897 7.605364 7.969579 4.486377 37 H 2.860363 5.747873 6.065254 5.108723 7.471110 38 H 4.499469 4.288400 5.401919 5.529790 5.571468 39 H 8.636022 7.012259 9.181128 9.740420 4.961787 40 H 7.788552 6.719588 8.627456 9.032455 5.900327 41 C 8.798870 7.746948 9.699951 10.102697 6.665014 42 Cl 9.906322 8.789989 10.648286 11.097950 7.799866 43 Cl 8.910487 8.577221 10.393558 10.534242 7.768868 44 Cl 9.583066 7.970684 10.125744 10.721417 6.195841 36 37 38 39 40 36 H 0.000000 37 H 5.961703 0.000000 38 H 6.686634 4.881158 0.000000 39 H 2.851074 7.574248 6.787049 0.000000 40 H 5.900762 6.984652 4.029739 4.331180 0.000000 41 C 6.319217 7.787659 5.097765 4.343063 1.099769 42 Cl 8.038671 9.091615 5.753661 5.967951 2.355664 43 Cl 6.411774 7.360483 5.698549 4.678875 2.359985 44 Cl 5.782027 8.639436 6.216883 3.271425 2.379971 41 42 43 44 41 C 0.000000 42 Cl 1.770843 0.000000 43 Cl 1.772914 2.911092 0.000000 44 Cl 1.773874 2.908685 2.909970 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404641 -0.939441 0.233826 2 6 0 -0.188080 -0.887163 0.205987 3 6 0 -1.158350 2.373229 -0.683426 4 6 0 2.161400 -0.110825 0.686318 5 6 0 1.600658 0.940349 1.648573 6 6 0 0.172540 1.283885 1.187616 7 6 0 0.226413 1.948761 -0.202803 8 6 0 0.815983 0.885648 -1.137228 9 6 0 2.238648 0.537568 -0.695147 10 6 0 2.965506 -0.337640 -1.698746 11 6 0 1.206847 -1.304516 0.721482 12 7 0 4.184419 -0.857133 -1.073536 13 7 0 3.504566 -0.494252 1.098001 14 7 0 5.550532 -1.460421 0.677141 15 8 0 -0.658002 0.148225 1.121644 16 8 0 -0.015195 -0.249101 -1.115549 17 8 0 -1.004978 -1.863030 0.113892 18 8 0 1.657779 0.404401 2.955235 19 8 0 1.072933 3.082533 -0.192449 20 8 0 3.341616 0.432182 -2.804721 21 8 0 1.690754 -2.383908 -0.041456 22 8 0 -1.638129 3.463919 0.087715 23 1 0 -1.847866 1.533265 -0.660832 24 1 0 -1.069934 2.728299 -1.711347 25 1 0 2.214323 1.840967 1.585053 26 1 0 -0.271092 1.965803 1.917783 27 1 0 0.835000 1.261179 -2.161922 28 1 0 2.815951 1.460551 -0.614981 29 1 0 2.343985 -1.178490 -2.000187 30 1 0 1.075054 -1.611007 1.761731 31 1 0 4.861952 -1.265360 -1.694120 32 1 0 3.660712 -0.619050 2.084977 33 1 0 5.739762 -1.523256 1.659646 34 1 0 6.285667 -1.708737 0.042341 35 1 0 1.458684 1.096772 3.585006 36 1 0 0.540066 3.813374 0.134819 37 1 0 3.126155 -0.039085 -3.608522 38 1 0 0.886087 -2.849748 -0.305800 39 1 0 -2.136950 3.120025 0.828705 40 1 0 -2.726261 -1.100225 0.053250 41 6 0 -3.775142 -0.798017 -0.080953 42 17 0 -4.798868 -2.194255 0.291058 43 17 0 -3.995737 -0.299606 -1.768006 44 17 0 -4.150604 0.548246 1.011399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3020759 0.1074938 0.1006829 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.3966775328 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3508837200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000053 -0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2909 2867. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2883. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 2917 2486. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074246 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043716 -0.000048146 0.000015152 2 6 -0.000034133 0.000020648 -0.000049155 3 6 -0.000017253 -0.000000669 0.000008668 4 6 -0.000012005 -0.000001747 0.000023824 5 6 -0.000008131 0.000001712 0.000001682 6 6 -0.000003790 0.000014840 -0.000006761 7 6 0.000019432 -0.000006882 0.000008098 8 6 -0.000008091 0.000008247 -0.000010926 9 6 -0.000005303 -0.000009013 0.000007327 10 6 0.000032335 -0.000041185 -0.000013524 11 6 0.000011179 0.000008679 -0.000001766 12 7 -0.000038139 0.000067915 -0.000020286 13 7 -0.000000527 0.000022686 -0.000047621 14 7 -0.000039022 0.000042454 -0.000044011 15 8 0.000026976 -0.000009688 0.000018303 16 8 -0.000000082 -0.000021993 0.000011062 17 8 -0.000000741 -0.000022990 0.000034440 18 8 -0.000011878 -0.000005675 0.000001279 19 8 0.000016011 -0.000015335 -0.000015633 20 8 0.000004226 0.000030216 -0.000011757 21 8 0.000010587 -0.000003264 -0.000003351 22 8 -0.000003974 0.000006670 0.000019999 23 1 0.000001892 0.000005167 0.000000650 24 1 0.000002100 0.000001000 -0.000005853 25 1 0.000001715 -0.000002072 -0.000001250 26 1 -0.000002938 0.000003897 0.000002699 27 1 0.000000941 -0.000000615 -0.000000647 28 1 -0.000001940 0.000000915 -0.000005435 29 1 0.000000590 0.000005881 -0.000000227 30 1 -0.000000455 0.000000004 0.000002301 31 1 0.000014501 -0.000034110 0.000025792 32 1 -0.000001022 -0.000014876 0.000011626 33 1 0.000002461 -0.000012510 0.000014679 34 1 -0.000002497 -0.000006612 0.000002056 35 1 0.000002821 0.000001772 -0.000002498 36 1 -0.000011108 0.000005761 0.000007775 37 1 -0.000005893 -0.000002847 -0.000000789 38 1 -0.000005766 -0.000003286 0.000007481 39 1 0.000003097 -0.000003116 -0.000003727 40 1 0.000017274 0.000034718 -0.000028092 41 6 0.000042262 -0.000131518 0.000110758 42 17 0.000003256 0.000065734 -0.000037937 43 17 -0.000013926 0.000041285 0.000015278 44 17 -0.000028755 0.000007947 -0.000039684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131518 RMS 0.000024917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076025 RMS 0.000009459 Search for a local minimum. Step number 42 out of a maximum of 264 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 11 12 14 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.99D-07 DEPred=-1.98D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.64D-02 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 1 ITU= 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00063 0.00159 0.00245 0.00736 0.00887 Eigenvalues --- 0.00995 0.01117 0.01130 0.01290 0.01342 Eigenvalues --- 0.01446 0.01517 0.01599 0.01713 0.01742 Eigenvalues --- 0.01826 0.01979 0.02120 0.02350 0.02557 Eigenvalues --- 0.02691 0.03020 0.03215 0.03270 0.03602 Eigenvalues --- 0.03862 0.04302 0.04641 0.04838 0.04965 Eigenvalues --- 0.05138 0.05178 0.05404 0.05502 0.05621 Eigenvalues --- 0.05672 0.05773 0.05973 0.06081 0.06141 Eigenvalues --- 0.06349 0.06558 0.06686 0.06868 0.07261 Eigenvalues --- 0.07691 0.07903 0.08043 0.08804 0.09083 Eigenvalues --- 0.10040 0.10265 0.11120 0.11528 0.11926 Eigenvalues --- 0.12400 0.13346 0.13733 0.13976 0.14453 Eigenvalues --- 0.15001 0.15492 0.15712 0.15968 0.16004 Eigenvalues --- 0.16010 0.16030 0.16148 0.16253 0.16432 Eigenvalues --- 0.16912 0.17358 0.18176 0.19698 0.21653 Eigenvalues --- 0.22088 0.22382 0.22669 0.23445 0.25074 Eigenvalues --- 0.25153 0.25868 0.26470 0.26577 0.26985 Eigenvalues --- 0.27276 0.28554 0.29309 0.29441 0.29856 Eigenvalues --- 0.30398 0.30723 0.31978 0.32722 0.34084 Eigenvalues --- 0.34406 0.34569 0.34592 0.34614 0.34687 Eigenvalues --- 0.34856 0.35317 0.35478 0.36839 0.37061 Eigenvalues --- 0.39372 0.39641 0.43256 0.43502 0.43830 Eigenvalues --- 0.44979 0.45104 0.46255 0.46458 0.46908 Eigenvalues --- 0.47297 0.47319 0.53823 0.55090 0.55549 Eigenvalues --- 0.56171 0.56292 0.56296 0.58677 0.59714 Eigenvalues --- 0.74469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.01998610D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50390 -2.00000 0.49610 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00153390 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51019 -0.00002 0.00004 -0.00003 0.00001 2.51019 R2 2.50353 -0.00001 -0.00010 -0.00000 -0.00010 2.50343 R3 2.52193 0.00003 0.00015 0.00004 0.00019 2.52212 R4 2.91884 -0.00001 0.00003 -0.00001 0.00001 2.91886 R5 2.75879 0.00002 0.00010 0.00004 0.00015 2.75894 R6 2.79237 0.00001 -0.00010 0.00006 -0.00004 2.79233 R7 2.41125 -0.00003 -0.00006 -0.00003 -0.00009 2.41116 R8 2.88376 -0.00002 -0.00007 -0.00001 -0.00008 2.88369 R9 2.68211 0.00001 -0.00000 0.00001 0.00001 2.68212 R10 2.05406 0.00000 0.00003 -0.00001 0.00002 2.05408 R11 2.06189 0.00000 -0.00000 0.00000 0.00000 2.06189 R12 2.89402 -0.00000 0.00000 -0.00004 -0.00004 2.89398 R13 2.88753 0.00000 -0.00002 0.00003 0.00000 2.88753 R14 2.88906 -0.00000 0.00003 -0.00002 0.00002 2.88908 R15 2.75187 -0.00001 0.00001 -0.00002 -0.00001 2.75185 R16 2.90921 0.00000 0.00000 0.00000 0.00001 2.90922 R17 2.67105 -0.00000 -0.00001 -0.00001 -0.00002 2.67103 R18 2.06295 -0.00000 -0.00001 -0.00000 -0.00001 2.06294 R19 2.91424 0.00001 -0.00002 0.00003 0.00001 2.91426 R20 2.66168 -0.00001 -0.00001 -0.00002 -0.00003 2.66166 R21 2.06574 0.00000 -0.00001 0.00000 -0.00001 2.06573 R22 2.89748 0.00001 0.00006 -0.00000 0.00005 2.89754 R23 2.67391 -0.00000 0.00003 -0.00001 0.00002 2.67392 R24 2.89108 0.00000 0.00004 -0.00001 0.00003 2.89111 R25 2.65840 -0.00001 0.00002 -0.00002 -0.00000 2.65839 R26 2.06264 0.00000 -0.00001 0.00001 -0.00000 2.06264 R27 2.86686 -0.00000 0.00004 -0.00001 0.00003 2.86689 R28 2.06284 -0.00000 -0.00002 -0.00000 -0.00002 2.06282 R29 2.76863 0.00002 -0.00003 0.00005 0.00002 2.76865 R30 2.64377 -0.00003 0.00000 -0.00003 -0.00003 2.64374 R31 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R32 2.65997 -0.00000 0.00003 -0.00001 0.00002 2.65999 R33 2.06441 0.00000 -0.00003 0.00002 -0.00001 2.06440 R34 1.89993 -0.00000 0.00002 -0.00001 0.00002 1.89994 R35 1.90298 -0.00000 0.00001 -0.00000 0.00000 1.90299 R36 1.89451 0.00000 0.00004 0.00001 0.00005 1.89456 R37 1.89450 0.00000 0.00004 0.00001 0.00004 1.89454 R38 3.55969 0.00001 0.00079 0.00026 0.00105 3.56074 R39 1.80825 0.00000 -0.00000 -0.00000 -0.00001 1.80824 R40 1.81766 -0.00001 -0.00003 0.00000 -0.00003 1.81763 R41 1.80725 -0.00000 -0.00000 0.00000 -0.00000 1.80724 R42 1.82667 -0.00001 -0.00005 -0.00000 -0.00005 1.82662 R43 1.80877 -0.00000 0.00001 0.00000 0.00001 1.80877 R44 2.07826 -0.00002 -0.00002 -0.00000 -0.00003 2.07824 R45 3.34641 0.00008 0.00000 0.00018 0.00018 3.34659 R46 3.35032 -0.00004 -0.00003 -0.00007 -0.00010 3.35023 R47 3.35214 -0.00005 0.00025 -0.00016 0.00010 3.35223 A1 2.10429 0.00000 0.00005 -0.00001 0.00004 2.10433 A2 2.08688 0.00000 -0.00008 0.00001 -0.00007 2.08681 A3 2.09192 -0.00000 0.00005 -0.00001 0.00004 2.09196 A4 1.84731 -0.00000 -0.00003 -0.00002 -0.00005 1.84726 A5 1.88546 0.00000 -0.00002 0.00003 0.00000 1.88546 A6 1.97754 0.00001 0.00010 0.00002 0.00012 1.97766 A7 1.86748 -0.00000 0.00002 -0.00001 0.00000 1.86749 A8 1.96233 -0.00001 -0.00007 -0.00004 -0.00011 1.96222 A9 1.91835 0.00000 -0.00000 0.00003 0.00003 1.91838 A10 1.92770 -0.00001 0.00008 -0.00003 0.00005 1.92775 A11 1.93279 0.00000 0.00006 -0.00002 0.00004 1.93283 A12 1.88988 0.00000 -0.00007 0.00002 -0.00005 1.88983 A13 1.94778 0.00000 0.00000 -0.00001 -0.00000 1.94777 A14 1.86416 0.00000 -0.00000 0.00003 0.00003 1.86419 A15 1.89913 -0.00000 -0.00008 0.00001 -0.00007 1.89905 A16 1.87058 0.00000 0.00000 0.00003 0.00003 1.87062 A17 1.86801 -0.00000 0.00003 -0.00005 -0.00002 1.86799 A18 1.91859 0.00000 -0.00002 0.00001 -0.00001 1.91857 A19 1.96457 -0.00000 0.00003 0.00002 0.00005 1.96463 A20 1.89726 0.00000 -0.00003 0.00004 0.00000 1.89726 A21 1.94315 -0.00000 -0.00001 -0.00004 -0.00006 1.94309 A22 1.88042 0.00000 -0.00002 -0.00000 -0.00002 1.88040 A23 1.88157 -0.00000 0.00005 -0.00007 -0.00002 1.88155 A24 1.90063 0.00000 0.00001 0.00002 0.00004 1.90066 A25 1.98111 0.00000 0.00004 -0.00000 0.00003 1.98114 A26 1.89647 -0.00000 -0.00007 0.00001 -0.00006 1.89642 A27 1.92185 0.00000 -0.00001 0.00005 0.00003 1.92188 A28 1.91109 0.00000 0.00000 0.00004 0.00004 1.91113 A29 1.96179 0.00000 0.00008 -0.00001 0.00007 1.96186 A30 1.89197 -0.00000 -0.00004 -0.00001 -0.00005 1.89192 A31 1.90285 -0.00000 -0.00012 -0.00001 -0.00013 1.90273 A32 1.92566 0.00000 0.00006 0.00001 0.00007 1.92572 A33 1.87021 -0.00000 0.00002 -0.00001 0.00000 1.87021 A34 1.95216 -0.00001 -0.00001 -0.00003 -0.00004 1.95212 A35 1.92820 0.00001 0.00001 0.00001 0.00001 1.92821 A36 1.89897 -0.00000 0.00003 -0.00002 0.00001 1.89898 A37 1.83793 -0.00000 0.00002 0.00000 0.00002 1.83795 A38 1.93880 0.00001 0.00011 0.00004 0.00014 1.93895 A39 1.90708 -0.00000 -0.00016 0.00000 -0.00015 1.90693 A40 1.91688 0.00000 0.00003 -0.00003 0.00000 1.91688 A41 1.89939 0.00000 0.00002 0.00002 0.00004 1.89942 A42 1.91801 -0.00000 -0.00000 -0.00001 -0.00001 1.91800 A43 1.94062 -0.00000 -0.00005 0.00001 -0.00005 1.94058 A44 1.91065 0.00000 0.00004 -0.00001 0.00004 1.91069 A45 1.87788 -0.00000 -0.00005 0.00002 -0.00002 1.87786 A46 1.88681 0.00000 -0.00005 0.00002 -0.00003 1.88678 A47 1.95790 -0.00000 -0.00006 -0.00001 -0.00007 1.95783 A48 1.89561 -0.00000 0.00001 0.00001 0.00002 1.89563 A49 1.96669 -0.00000 0.00001 -0.00001 -0.00000 1.96669 A50 1.89720 0.00000 -0.00000 0.00000 0.00000 1.89720 A51 1.85770 0.00000 0.00009 -0.00002 0.00008 1.85778 A52 1.89744 -0.00001 -0.00003 -0.00004 -0.00007 1.89737 A53 1.91168 0.00000 0.00014 0.00001 0.00015 1.91183 A54 1.93411 0.00001 -0.00009 0.00003 -0.00007 1.93405 A55 1.88472 0.00000 -0.00009 -0.00000 -0.00010 1.88462 A56 1.89589 -0.00000 0.00007 -0.00000 0.00007 1.89596 A57 1.93879 -0.00000 0.00001 0.00000 0.00002 1.93881 A58 1.92328 0.00000 -0.00002 0.00001 -0.00001 1.92327 A59 1.91429 0.00000 0.00002 0.00001 0.00003 1.91432 A60 1.85944 0.00000 0.00004 0.00002 0.00005 1.85949 A61 1.95155 -0.00001 -0.00005 -0.00003 -0.00008 1.95147 A62 1.89260 -0.00000 0.00006 -0.00003 0.00003 1.89263 A63 1.92032 0.00000 -0.00004 0.00003 -0.00001 1.92031 A64 2.18940 0.00000 -0.00010 0.00001 -0.00008 2.18932 A65 2.06079 0.00001 -0.00008 0.00004 -0.00004 2.06075 A66 2.02776 -0.00001 0.00003 -0.00002 0.00001 2.02777 A67 2.13025 0.00001 0.00005 0.00002 0.00007 2.13031 A68 2.08556 -0.00001 0.00009 0.00002 0.00011 2.08567 A69 2.04062 0.00000 -0.00001 0.00002 0.00001 2.04063 A70 2.10841 -0.00000 -0.00045 -0.00007 -0.00056 2.10785 A71 2.11295 0.00000 -0.00047 -0.00005 -0.00057 2.11237 A72 2.05626 -0.00000 -0.00049 -0.00008 -0.00061 2.05565 A73 1.99480 -0.00000 0.00003 -0.00001 0.00002 1.99481 A74 2.01664 0.00000 0.00001 -0.00001 0.00000 2.01665 A75 1.85212 -0.00001 -0.00006 -0.00019 -0.00025 1.85187 A76 1.90250 -0.00000 0.00002 -0.00002 0.00000 1.90250 A77 1.85446 0.00001 0.00016 -0.00002 0.00014 1.85461 A78 1.90997 0.00001 -0.00002 0.00001 -0.00000 1.90997 A79 1.80452 0.00001 0.00013 -0.00002 0.00011 1.80463 A80 1.89725 -0.00000 -0.00009 -0.00000 -0.00009 1.89715 A81 1.88499 -0.00003 0.00022 -0.00018 0.00004 1.88503 A82 1.88813 -0.00000 0.00001 -0.00002 -0.00000 1.88813 A83 1.91269 0.00002 -0.00021 0.00012 -0.00008 1.91261 A84 1.92797 0.00000 -0.00007 0.00006 -0.00001 1.92796 A85 1.92481 -0.00002 0.00007 -0.00006 0.00001 1.92482 A86 1.92440 0.00002 -0.00002 0.00007 0.00005 1.92445 A87 3.25742 -0.00003 -0.00070 0.00010 -0.00060 3.25682 A88 3.02622 -0.00001 -0.00193 -0.00020 -0.00213 3.02409 D1 -0.03926 0.00000 -0.00016 -0.00007 -0.00023 -0.03949 D2 -3.06664 -0.00001 0.00146 -0.00048 0.00098 -3.06566 D3 3.11690 -0.00001 -0.00112 -0.00022 -0.00135 3.11555 D4 0.08953 -0.00002 0.00049 -0.00063 -0.00014 0.08939 D5 0.18460 -0.00000 -0.00015 -0.00009 -0.00024 0.18436 D6 3.07207 0.00000 0.00045 0.00019 0.00064 3.07271 D7 -2.97160 0.00000 0.00082 0.00006 0.00088 -2.97072 D8 -0.08413 0.00001 0.00142 0.00034 0.00176 -0.08237 D9 3.13110 -0.00001 -0.00621 -0.00105 -0.00725 3.12385 D10 0.10524 0.00001 0.00859 0.00102 0.00960 0.11484 D11 0.00398 -0.00002 -0.00717 -0.00120 -0.00836 -0.00439 D12 -3.02189 0.00000 0.00763 0.00087 0.00849 -3.01340 D13 -1.07112 -0.00000 -0.00002 -0.00003 -0.00005 -1.07117 D14 3.05639 0.00001 0.00004 -0.00000 0.00004 3.05643 D15 0.97854 0.00000 0.00006 -0.00006 0.00001 0.97854 D16 0.92428 -0.00000 -0.00002 -0.00005 -0.00007 0.92421 D17 -1.23140 0.00000 0.00004 -0.00002 0.00002 -1.23138 D18 2.97394 -0.00000 0.00006 -0.00007 -0.00001 2.97392 D19 3.05392 0.00000 0.00002 0.00002 0.00005 3.05396 D20 0.89824 0.00001 0.00008 0.00006 0.00014 0.89838 D21 -1.17961 0.00001 0.00010 0.00000 0.00011 -1.17950 D22 1.04165 -0.00000 -0.00007 -0.00002 -0.00008 1.04157 D23 -0.96609 -0.00000 -0.00004 -0.00003 -0.00007 -0.96615 D24 -3.07385 -0.00000 -0.00000 -0.00004 -0.00004 -3.07389 D25 -1.02691 0.00000 -0.00009 0.00002 -0.00007 -1.02698 D26 0.95510 -0.00000 -0.00012 0.00000 -0.00012 0.95498 D27 3.09060 -0.00001 -0.00020 -0.00004 -0.00023 3.09036 D28 2.81462 -0.00001 -0.00245 -0.00039 -0.00284 2.81178 D29 0.72087 -0.00001 -0.00244 -0.00034 -0.00278 0.71809 D30 -1.35739 -0.00000 -0.00242 -0.00032 -0.00273 -1.36012 D31 1.21812 0.00000 -0.00150 0.00029 -0.00121 1.21691 D32 -3.02377 -0.00000 -0.00149 0.00028 -0.00121 -3.02498 D33 -0.93024 -0.00000 -0.00165 0.00028 -0.00138 -0.93162 D34 -0.94863 0.00000 -0.00161 0.00033 -0.00128 -0.94990 D35 1.09267 0.00000 -0.00159 0.00032 -0.00127 1.09140 D36 -3.09699 -0.00000 -0.00176 0.00032 -0.00144 -3.09843 D37 -3.02950 0.00000 -0.00150 0.00032 -0.00118 -3.03068 D38 -0.98821 0.00000 -0.00148 0.00031 -0.00118 -0.98938 D39 1.10532 -0.00000 -0.00165 0.00030 -0.00135 1.10398 D40 -1.59008 -0.00000 0.00006 -0.00022 -0.00017 -1.59024 D41 0.56803 -0.00001 0.00019 -0.00027 -0.00008 0.56796 D42 2.64164 -0.00001 0.00010 -0.00025 -0.00015 2.64149 D43 1.10527 -0.00000 0.00009 -0.00007 0.00003 1.10530 D44 -3.03355 -0.00000 0.00016 -0.00012 0.00004 -3.03351 D45 -0.94869 0.00000 0.00018 -0.00009 0.00009 -0.94860 D46 -1.00616 0.00000 0.00003 -0.00008 -0.00004 -1.00621 D47 1.13821 0.00000 0.00010 -0.00013 -0.00003 1.13817 D48 -3.06012 0.00000 0.00012 -0.00010 0.00002 -3.06010 D49 -3.11885 0.00000 0.00004 0.00000 0.00004 -3.11881 D50 -0.97449 0.00000 0.00011 -0.00005 0.00006 -0.97443 D51 1.11038 0.00000 0.00013 -0.00003 0.00010 1.11048 D52 -1.10621 0.00000 -0.00005 -0.00000 -0.00005 -1.10626 D53 2.99791 0.00000 0.00002 -0.00000 0.00002 2.99793 D54 0.94942 0.00000 -0.00007 0.00002 -0.00005 0.94937 D55 0.94299 -0.00000 0.00001 -0.00004 -0.00002 0.94296 D56 -1.23607 0.00000 0.00008 -0.00004 0.00004 -1.23603 D57 2.99862 0.00000 -0.00000 -0.00002 -0.00002 2.99859 D58 3.10407 -0.00000 -0.00001 -0.00005 -0.00006 3.10401 D59 0.92501 -0.00000 0.00006 -0.00005 0.00001 0.92502 D60 -1.12349 -0.00000 -0.00002 -0.00003 -0.00006 -1.12355 D61 1.09938 0.00000 0.00007 0.00008 0.00015 1.09952 D62 -3.04997 0.00000 0.00005 0.00007 0.00012 -3.04984 D63 -0.92964 0.00000 0.00000 0.00007 0.00007 -0.92956 D64 -0.95135 0.00000 0.00002 0.00006 0.00009 -0.95126 D65 1.18250 0.00000 0.00000 0.00006 0.00006 1.18256 D66 -2.98036 -0.00000 -0.00004 0.00006 0.00001 -2.98035 D67 -3.08676 0.00000 0.00006 0.00003 0.00009 -3.08667 D68 -0.95291 0.00000 0.00004 0.00003 0.00006 -0.95285 D69 1.16742 0.00000 -0.00001 0.00003 0.00001 1.16743 D70 -2.66606 0.00000 0.00020 0.00008 0.00028 -2.66579 D71 0.72347 -0.00001 -0.00040 -0.00019 -0.00059 0.72288 D72 -0.62359 0.00000 0.00017 0.00014 0.00031 -0.62328 D73 2.76595 -0.00000 -0.00043 -0.00013 -0.00056 2.76539 D74 1.55020 0.00000 0.00018 0.00017 0.00034 1.55055 D75 -1.34345 -0.00001 -0.00042 -0.00010 -0.00053 -1.34398 D76 -1.12754 -0.00000 -0.00002 0.00006 0.00004 -1.12749 D77 0.99011 -0.00000 -0.00011 0.00007 -0.00004 0.99007 D78 3.05402 -0.00000 -0.00007 0.00004 -0.00003 3.05399 D79 3.07358 0.00000 -0.00010 0.00016 0.00006 3.07364 D80 -1.09196 0.00000 -0.00019 0.00017 -0.00002 -1.09198 D81 0.97195 0.00000 -0.00015 0.00014 -0.00001 0.97194 D82 0.92910 0.00000 -0.00005 0.00009 0.00004 0.92915 D83 3.04675 0.00000 -0.00014 0.00010 -0.00004 3.04671 D84 -1.17253 0.00000 -0.00010 0.00007 -0.00003 -1.17256 D85 2.96876 0.00000 -0.00084 0.00019 -0.00065 2.96811 D86 -1.23302 0.00000 -0.00080 0.00014 -0.00067 -1.23369 D87 0.89742 0.00000 -0.00088 0.00018 -0.00070 0.89672 D88 -3.09391 0.00000 -0.00005 -0.00002 -0.00006 -3.09397 D89 1.09428 -0.00000 -0.00006 -0.00001 -0.00007 1.09421 D90 -0.96829 0.00000 0.00006 -0.00003 0.00003 -0.96827 D91 1.03642 0.00000 -0.00008 -0.00002 -0.00009 1.03633 D92 -1.05857 -0.00000 -0.00009 -0.00001 -0.00010 -1.05867 D93 -3.12115 -0.00000 0.00003 -0.00004 -0.00000 -3.12115 D94 -1.01294 0.00000 -0.00006 -0.00000 -0.00006 -1.01300 D95 -3.10793 -0.00000 -0.00007 0.00001 -0.00006 -3.10800 D96 1.11268 0.00000 0.00005 -0.00002 0.00003 1.11271 D97 -1.04099 0.00000 0.00011 -0.00000 0.00011 -1.04087 D98 1.08137 0.00001 0.00009 0.00003 0.00012 1.08149 D99 -3.11768 0.00001 0.00010 0.00003 0.00013 -3.11755 D100 3.07752 0.00001 0.00007 0.00002 0.00009 3.07761 D101 -1.07756 0.00001 0.00004 0.00002 0.00006 -1.07750 D102 0.97463 0.00000 -0.00000 0.00006 0.00005 0.97468 D103 -1.09491 0.00000 0.00006 -0.00000 0.00006 -1.09485 D104 1.03319 0.00000 0.00004 -0.00000 0.00003 1.03322 D105 3.08539 -0.00000 -0.00001 0.00003 0.00002 3.08541 D106 0.98888 0.00001 0.00012 0.00004 0.00016 0.98905 D107 3.11698 0.00001 0.00009 0.00004 0.00013 3.11712 D108 -1.11401 0.00000 0.00005 0.00007 0.00012 -1.11389 D109 0.69655 0.00000 0.00212 -0.00003 0.00209 0.69864 D110 -1.45980 0.00001 0.00205 -0.00001 0.00204 -1.45776 D111 2.80313 0.00001 0.00206 -0.00003 0.00203 2.80515 D112 1.12983 -0.00000 -0.00003 0.00001 -0.00002 1.12981 D113 -2.97953 -0.00000 -0.00014 0.00001 -0.00013 -2.97966 D114 -0.92477 -0.00000 -0.00002 -0.00001 -0.00003 -0.92481 D115 -0.97349 -0.00000 -0.00005 0.00001 -0.00004 -0.97353 D116 1.20033 -0.00000 -0.00016 0.00001 -0.00015 1.20018 D117 -3.02810 -0.00000 -0.00004 -0.00001 -0.00005 -3.02815 D118 -3.04602 0.00000 0.00001 -0.00002 -0.00001 -3.04602 D119 -0.87220 -0.00000 -0.00009 -0.00002 -0.00012 -0.87231 D120 1.18256 0.00000 0.00002 -0.00004 -0.00002 1.18254 D121 -1.04340 0.00000 0.00011 0.00001 0.00012 -1.04329 D122 1.07021 0.00000 0.00013 -0.00001 0.00012 1.07033 D123 -3.12088 0.00000 0.00012 -0.00000 0.00012 -3.12076 D124 -0.79314 0.00000 -0.00033 -0.00006 -0.00039 -0.79353 D125 -2.84884 0.00000 -0.00028 -0.00004 -0.00032 -2.84915 D126 1.28927 -0.00000 -0.00032 -0.00007 -0.00039 1.28887 D127 -2.92744 0.00000 -0.00023 -0.00007 -0.00030 -2.92774 D128 1.30006 0.00000 -0.00017 -0.00005 -0.00023 1.29983 D129 -0.84502 -0.00000 -0.00022 -0.00008 -0.00030 -0.84533 D130 1.27785 0.00000 -0.00029 -0.00006 -0.00035 1.27750 D131 -0.77784 0.00000 -0.00024 -0.00004 -0.00028 -0.77812 D132 -2.92292 -0.00000 -0.00028 -0.00007 -0.00036 -2.92328 D133 0.36060 0.00000 0.00038 0.00015 0.00053 0.36113 D134 -2.89328 0.00002 -0.00121 0.00055 -0.00066 -2.89395 D135 2.43333 0.00000 0.00047 0.00014 0.00061 2.43393 D136 -0.82056 0.00002 -0.00112 0.00054 -0.00058 -0.82114 D137 -1.74555 -0.00000 0.00047 0.00014 0.00061 -1.74494 D138 1.28375 0.00001 -0.00112 0.00054 -0.00058 1.28317 D139 -2.34459 -0.00001 0.00152 -0.00005 0.00147 -2.34312 D140 1.87497 -0.00000 0.00153 -0.00001 0.00153 1.87649 D141 -0.20229 -0.00000 0.00150 -0.00001 0.00150 -0.20079 D142 -0.52887 -0.00000 0.00018 -0.00004 0.00014 -0.52873 D143 -2.66785 -0.00000 0.00022 -0.00003 0.00019 -2.66766 D144 1.51109 0.00000 0.00021 0.00001 0.00022 1.51130 D145 -2.85218 0.00001 0.00148 0.00058 0.00206 -2.85013 D146 1.39590 0.00001 0.00178 0.00067 0.00245 1.39835 D147 -0.74160 -0.00001 0.00240 0.00052 0.00292 -0.73867 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010103 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-2.347643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093454 -0.144228 0.665910 2 6 0 0.739400 1.295775 -1.415642 3 6 0 3.343812 -0.781457 -0.291439 4 6 0 -0.759578 0.512488 0.453323 5 6 0 0.318704 0.912025 1.464733 6 6 0 1.681662 0.832241 0.753388 7 6 0 1.972065 -0.630287 0.359774 8 6 0 0.863876 -1.010983 -0.629179 9 6 0 -0.497599 -0.942026 0.065262 10 6 0 -1.616221 -1.519112 -0.781632 11 6 0 -0.635857 1.467809 -0.733853 12 7 0 -2.899879 -1.150658 -0.179139 13 7 0 -2.075796 0.601504 1.069941 14 7 0 -4.322644 0.105644 1.121918 15 8 0 1.732506 1.637094 -0.401369 16 8 0 0.917908 -0.136929 -1.730127 17 8 0 0.867738 1.992891 -2.476565 18 8 0 0.006250 2.205507 1.941299 19 8 0 1.905534 -1.483695 1.486466 20 8 0 -1.526535 -2.915230 -0.786963 21 8 0 -1.661126 1.265644 -1.676883 22 8 0 4.372174 -0.578366 0.665479 23 1 0 3.445063 -0.106059 -1.137069 24 1 0 3.442356 -1.808123 -0.647473 25 1 0 0.312679 0.196537 2.289212 26 1 0 2.450123 1.201233 1.437687 27 1 0 1.030989 -2.022860 -1.002752 28 1 0 -0.457205 -1.543530 0.975285 29 1 0 -1.580034 -1.120622 -1.793601 30 1 0 -0.670431 2.492825 -0.357616 31 1 0 -3.706198 -1.649907 -0.512971 32 1 0 -2.248506 1.396690 1.663181 33 1 0 -4.486886 0.851028 1.771957 34 1 0 -5.085687 -0.511039 0.915597 35 1 0 0.574944 2.410065 2.683165 36 1 0 2.763924 -1.428849 1.916943 37 1 0 -1.631971 -3.237432 -1.681212 38 1 0 -1.262397 1.558181 -2.507403 39 1 0 4.612198 0.348212 0.666022 40 1 0 2.719698 2.111809 -2.802990 41 6 0 3.754255 2.189519 -3.167839 42 17 0 3.831908 3.540878 -4.309774 43 17 0 4.170814 0.668646 -3.978066 44 17 0 4.847076 2.476432 -1.800275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593173 0.000000 3 C 6.539187 3.515918 0.000000 4 C 2.433813 2.520615 4.366551 0.000000 5 C 3.660138 2.936122 3.886296 1.531428 0.000000 6 C 4.874718 2.409857 2.541343 2.480309 1.539491 7 C 5.097985 2.895043 1.525981 2.962525 2.516597 8 C 4.253114 2.440318 2.513330 2.475555 2.894761 9 C 2.781316 2.954826 3.861276 1.528017 2.462189 10 C 2.483526 3.724850 5.038486 2.527122 3.834125 11 C 3.255423 1.544592 4.592678 1.528833 2.460460 12 N 1.328338 4.556131 6.255605 2.783335 4.161281 13 N 1.324758 3.819092 5.756569 1.456219 2.446613 14 N 1.334649 5.786183 7.845958 3.648011 4.723334 15 O 5.253768 1.459969 2.908226 2.864562 2.450898 16 O 4.672480 1.477635 2.893138 2.828984 3.415623 17 O 5.489396 1.275931 4.313087 3.663876 4.123535 18 O 4.093414 3.554458 5.004637 2.380521 1.413449 19 O 5.239978 4.184203 2.392222 3.486395 2.873669 20 O 3.499218 4.823097 5.340301 3.725021 4.808630 21 O 3.086742 2.414888 5.582067 2.432655 3.730218 22 O 7.478240 4.586994 1.419319 5.250699 4.392117 23 H 6.782654 3.059960 1.086970 4.537725 4.192850 24 H 6.870977 4.186912 1.091107 4.924757 4.649496 25 H 3.788531 3.887976 4.099268 2.149430 1.091661 26 H 5.756488 3.328212 2.778420 3.427174 2.151121 27 H 4.829567 3.356909 2.719595 3.428450 3.899920 28 H 3.000594 3.900007 4.078367 2.142681 2.621325 29 H 3.048439 3.370698 5.159048 2.896353 4.284110 30 H 3.724606 2.130721 5.180680 2.141799 2.607350 31 H 2.008055 5.408807 7.106751 3.780508 5.164750 32 H 2.020622 4.291494 6.311805 2.112458 2.620086 33 H 2.038511 6.137805 8.260898 3.968152 4.815787 34 H 2.041050 6.529234 8.519771 4.469511 5.615523 35 H 4.904169 4.250754 5.167273 3.217755 1.947912 36 H 6.125701 4.756931 2.373254 4.280892 3.415155 37 H 4.148834 5.122879 5.720287 4.402181 5.560584 38 H 4.039911 2.295211 5.621527 3.179968 4.323802 39 H 7.721371 4.497751 1.949791 5.378494 4.403398 40 H 7.135524 2.551906 3.881803 5.026605 5.041599 41 C 8.187498 3.599767 4.155579 6.024942 5.907261 42 Cl 9.289676 4.793756 5.921810 7.275987 7.252476 43 Cl 8.660073 4.328269 4.046968 6.631015 6.672485 44 Cl 8.717909 4.291258 3.892330 6.353766 5.797741 6 7 8 9 10 6 C 0.000000 7 C 1.542158 0.000000 8 C 2.444941 1.533310 0.000000 9 C 2.893220 2.506623 1.529908 0.000000 10 C 4.331417 3.868929 2.536201 1.517093 0.000000 11 C 2.826080 3.521261 2.899063 2.542637 3.144056 12 N 5.078584 4.929205 3.793139 2.423677 1.465106 13 N 3.777822 4.290318 3.758829 2.425401 2.852463 14 N 6.059327 6.383245 5.586876 4.104278 3.686199 15 O 1.408488 2.403693 2.796199 3.441363 4.617381 16 O 2.773167 2.392140 1.406761 2.423895 3.038401 17 O 3.527347 4.018136 3.526487 4.115674 4.623528 18 O 2.470627 3.795705 4.205792 3.698695 4.890762 19 O 2.439484 1.414980 2.405091 2.843989 4.189067 20 O 5.168051 4.333149 3.060248 2.382967 1.399006 21 O 4.155513 4.576309 3.557576 3.043464 2.925466 22 O 3.039143 2.420056 3.764498 4.920081 6.232175 23 H 2.750240 2.164504 2.781972 4.205833 5.266844 24 H 3.469002 2.136258 2.698949 4.096506 5.068602 25 H 2.153367 2.675805 3.206077 2.626562 4.011756 26 H 1.093139 2.178280 3.417896 3.894378 5.372226 27 H 3.414528 2.163645 1.091503 2.155327 2.703770 28 H 3.204416 2.667250 2.145499 1.091595 2.104916 29 H 4.575968 4.182686 2.709353 2.158456 1.088202 30 H 3.086132 4.153464 3.834647 3.465097 4.143663 31 H 6.065785 5.834722 4.615983 3.336248 2.111230 32 H 4.073395 4.860116 4.553979 3.329957 3.857304 33 H 6.252105 6.775441 6.153307 4.694918 4.514322 34 H 6.901284 7.080609 6.167137 4.686082 3.991741 35 H 2.727342 4.073553 4.770605 4.386375 5.678420 36 H 2.763635 1.920811 3.204298 3.781964 5.145495 37 H 5.785298 4.894068 3.506152 3.099331 1.939617 38 H 4.452778 4.844774 3.827449 3.668045 3.545871 39 H 2.971525 2.832234 4.192240 5.304305 6.661516 40 H 3.919520 4.252190 4.233362 5.282403 6.005802 41 C 4.638304 4.855055 5.004228 6.191751 6.949096 42 Cl 6.131548 6.531639 6.563188 7.614592 8.230030 43 Cl 5.348766 5.033744 4.997203 6.382543 6.963709 44 Cl 4.386844 4.752178 5.422122 6.612990 7.666564 11 12 13 14 15 11 C 0.000000 12 N 3.505691 0.000000 13 N 2.465275 2.304211 0.000000 14 N 4.346467 2.301152 2.301500 0.000000 15 O 2.397571 5.411095 4.211931 6.428886 0.000000 16 O 2.445798 4.243667 4.165084 5.971297 2.361425 17 O 2.360837 5.418026 4.814359 6.591725 2.276149 18 O 2.848322 4.919928 2.768936 4.880587 2.964986 19 O 4.483287 5.096779 4.513595 6.438097 3.651463 20 O 4.472936 2.317162 4.014624 4.537371 5.611924 21 O 1.407605 3.101009 2.856234 4.032686 3.644400 22 O 5.587963 7.343273 6.567495 8.733616 3.607530 23 H 4.392443 6.501317 5.987606 8.092287 2.551997 24 H 5.231731 6.393399 6.261455 8.190755 3.854046 25 H 3.413909 4.269452 2.712090 4.780905 3.366057 26 H 3.782846 6.063666 4.580268 6.868071 2.021652 27 H 3.877557 4.109842 4.564587 6.140531 3.774791 28 H 3.467165 2.730147 2.688860 4.205103 4.099559 29 H 2.952035 2.085517 3.378072 4.186393 4.529485 30 H 1.092432 4.275191 2.755007 4.607202 2.551137 31 H 4.381316 1.005406 3.198855 2.476858 6.355811 32 H 2.889891 3.210516 1.007016 2.502361 4.490949 33 H 4.635723 3.214361 2.523577 1.002559 6.634914 34 H 5.141742 2.526918 3.212634 1.002547 7.268881 35 H 3.745651 5.739855 3.591630 5.633313 3.384049 36 H 5.193828 6.045628 5.316261 7.294256 3.979748 37 H 4.901940 2.866782 4.743759 5.125759 6.059596 38 H 1.883135 3.929372 3.791337 4.964568 3.662111 39 H 5.545740 7.706635 6.704966 8.949753 3.330640 40 H 3.994473 7.007705 6.346446 8.308079 2.639638 41 C 5.071315 8.022881 7.380384 9.379810 3.470735 42 Cl 6.086522 9.186382 8.513649 10.382718 4.827786 43 Cl 5.853859 8.230214 8.031626 9.922985 4.435764 44 Cl 5.676013 8.706272 7.725260 9.911791 3.515959 16 17 18 19 20 16 O 0.000000 17 O 2.257392 0.000000 18 O 4.449438 4.506095 0.000000 19 O 3.624315 5.373015 4.174250 0.000000 20 O 3.818877 5.716375 6.001233 4.358541 0.000000 21 O 2.936233 2.750188 4.093254 5.503336 4.276655 22 O 4.226789 5.363290 5.332819 2.752808 6.508862 23 H 2.595994 3.583636 5.161891 3.339307 5.721085 24 H 3.215255 4.941856 5.883688 2.649674 5.092644 25 H 4.078307 5.123242 2.061771 2.450463 4.746437 26 H 3.764759 4.295584 2.689741 2.740036 6.140697 27 H 2.024499 4.280774 5.253247 2.692905 2.717318 28 H 3.344954 5.116348 3.899135 2.418145 2.475994 29 H 2.685404 4.018954 5.246800 4.799984 2.058348 30 H 3.364850 2.665679 2.413599 5.084186 5.492205 31 H 5.015269 6.168189 5.888117 5.959606 2.535162 32 H 4.888016 5.215739 2.411527 5.058052 5.011697 33 H 6.515554 6.930064 4.695909 6.811422 5.431064 34 H 6.571375 7.295183 5.861698 7.081604 4.620217 35 H 5.107049 5.184842 0.956882 4.285315 6.694534 36 H 4.286951 5.882749 4.562225 0.961848 5.284740 37 H 4.014647 5.851273 6.740321 5.061987 0.956353 38 H 2.869022 2.174258 4.671129 5.936311 4.800113 39 H 4.429974 5.157694 5.127439 3.369724 7.102483 40 H 3.074785 1.884264 5.466247 5.655966 6.882295 41 C 3.940081 2.974644 6.336489 6.210703 7.720996 42 Cl 5.354647 3.813558 7.449483 7.909087 9.099695 43 Cl 4.035292 3.862440 7.398947 6.294854 7.448966 44 Cl 4.719421 4.065257 6.124244 5.927726 8.409503 21 22 23 24 25 21 O 0.000000 22 O 6.729617 0.000000 23 H 5.314710 2.081295 0.000000 24 H 6.045929 2.025020 1.771082 0.000000 25 H 4.557280 4.440325 4.652182 4.736841 0.000000 26 H 5.158204 2.730853 3.054225 3.793237 2.510613 27 H 4.303044 4.004132 3.085437 2.446841 4.034689 28 H 4.046589 4.934615 4.664340 4.232013 2.312349 29 H 2.390495 6.462963 5.168363 5.197179 4.688990 30 H 2.056190 5.992229 4.929406 5.957952 3.639387 31 H 3.746657 8.233895 7.342581 7.151569 5.235738 32 H 3.393849 6.980663 6.520459 6.927904 2.896886 33 H 4.477870 9.041592 8.502603 8.706182 4.871522 34 H 4.648136 9.461407 8.783573 8.766592 5.615143 35 H 5.031871 5.236481 5.400246 6.091659 2.263557 36 H 6.305310 2.208155 3.397162 2.679616 2.964636 37 H 4.503172 6.973330 5.989813 5.372181 5.598041 38 H 0.966606 6.810316 5.177615 6.076680 5.229001 39 H 6.759104 0.957162 2.195382 2.782728 4.598219 40 H 4.601710 4.690202 2.867122 4.531485 5.949162 41 C 5.692350 4.768369 3.080471 4.736102 6.752468 42 Cl 6.502479 6.481760 4.849315 6.494306 8.192448 43 Cl 6.297887 4.812286 3.032845 4.214011 7.374746 44 Cl 6.621022 3.954399 3.012431 4.653987 6.517866 26 27 28 29 30 26 H 0.000000 27 H 4.285378 0.000000 28 H 4.024935 2.521331 0.000000 29 H 5.663427 2.873484 3.017669 0.000000 30 H 3.824811 4.868515 4.256084 3.993298 0.000000 31 H 7.059345 4.777019 3.575217 2.537859 5.138311 32 H 4.708096 5.436506 3.510962 4.328170 2.788450 33 H 6.953882 6.812135 4.754673 5.005037 4.668608 34 H 7.745507 6.586303 4.742620 4.472242 5.489877 35 H 2.555149 5.783147 4.428668 6.095172 3.286968 36 H 2.691745 3.446814 3.357908 5.721285 5.687525 37 H 6.789166 3.004471 3.362492 2.120427 5.959220 38 H 5.428992 4.510814 4.732659 2.790411 2.417761 39 H 2.449017 4.607803 5.419703 6.822826 5.792527 40 H 4.345706 4.815400 6.142441 5.473132 4.197381 41 C 4.887570 5.463325 6.988386 6.426524 5.250448 42 Cl 6.357404 7.052427 8.495855 7.572967 6.081861 43 Cl 5.707435 5.094625 7.130777 6.406686 6.314503 44 Cl 4.225626 5.953334 7.211049 7.365228 5.703018 31 32 33 34 35 31 H 0.000000 32 H 4.017742 0.000000 33 H 3.476355 2.306495 0.000000 34 H 2.289283 3.499701 1.716725 0.000000 35 H 6.710203 3.168465 5.374292 6.610589 0.000000 36 H 6.914898 5.759559 7.602177 7.966270 4.485086 37 H 2.861370 5.748057 6.065511 5.109284 7.470775 38 H 4.499082 4.288620 5.404657 5.533185 5.571672 39 H 8.635868 7.011626 9.179828 9.739075 4.961807 40 H 7.790175 6.718715 8.628705 9.035001 5.898036 41 C 8.800447 7.745997 9.701008 10.105050 6.662651 42 Cl 9.908734 8.788923 10.650121 11.101623 7.796651 43 Cl 8.912345 8.576794 10.394797 10.536717 7.767550 44 Cl 9.583439 7.969232 10.125493 10.721973 6.193283 36 37 38 39 40 36 H 0.000000 37 H 5.961676 0.000000 38 H 6.686437 4.880274 0.000000 39 H 2.852870 7.573374 6.785685 0.000000 40 H 5.900506 6.986399 4.031248 4.327340 0.000000 41 C 6.318888 7.789305 5.099173 4.338774 1.099756 42 Cl 8.038083 9.094438 5.756004 5.963264 2.355769 43 Cl 6.413264 7.362425 5.698589 4.676008 2.359928 44 Cl 5.780004 8.639471 6.218431 3.266053 2.379942 41 42 43 44 41 C 0.000000 42 Cl 1.770937 0.000000 43 Cl 1.772863 2.911117 0.000000 44 Cl 1.773925 2.908814 2.910016 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404824 -0.939124 0.234769 2 6 0 -0.187952 -0.887746 0.203076 3 6 0 -1.158038 2.373508 -0.682837 4 6 0 2.160998 -0.111642 0.686394 5 6 0 1.599353 0.938203 1.649542 6 6 0 0.171561 1.282133 1.187856 7 6 0 0.226415 1.948755 -0.201698 8 6 0 0.816964 0.886926 -1.137011 9 6 0 2.239332 0.538514 -0.694184 10 6 0 2.967123 -0.335435 -1.698228 11 6 0 1.206583 -1.305517 0.719317 12 7 0 4.185798 -0.855120 -1.072691 13 7 0 3.503852 -0.495457 1.098710 14 7 0 5.550056 -1.461533 0.678413 15 8 0 -0.658817 0.146501 1.119661 16 8 0 -0.013982 -0.248030 -1.117494 17 8 0 -1.004727 -1.863476 0.109118 18 8 0 1.655518 0.400563 2.955539 19 8 0 1.072755 3.082654 -0.189480 20 8 0 3.343844 0.435491 -2.803205 21 8 0 1.691401 -2.383878 -0.044515 22 8 0 -1.639383 3.462098 0.090302 23 1 0 -1.847095 1.533084 -0.663055 24 1 0 -1.068657 2.731008 -1.709832 25 1 0 2.212889 1.839018 1.587662 26 1 0 -0.272728 1.963022 1.918575 27 1 0 0.836734 1.263773 -2.161205 28 1 0 2.816419 1.461476 -0.612377 29 1 0 2.346019 -1.176159 -2.000878 30 1 0 1.073958 -1.613314 1.759067 31 1 0 4.863653 -1.263034 -1.693143 32 1 0 3.659320 -0.621012 2.085699 33 1 0 5.740598 -1.519795 1.660973 34 1 0 6.288377 -1.701884 0.044209 35 1 0 1.456401 1.092216 3.586087 36 1 0 0.540193 3.812703 0.140001 37 1 0 3.127856 -0.034507 -3.607606 38 1 0 0.887140 -2.849524 -0.310342 39 1 0 -2.138937 3.116080 0.829812 40 1 0 -2.726564 -1.100209 0.052972 41 6 0 -3.775357 -0.797666 -0.081060 42 17 0 -4.799599 -2.193498 0.291499 43 17 0 -3.996143 -0.299556 -1.768123 44 17 0 -4.149978 0.548994 1.011174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3021695 0.1074836 0.1006782 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.4295519265 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.3837552485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68987 LenP2D= 141647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000392 0.000086 -0.000018 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2715 2688. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1158 47. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074255 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68987 LenP2D= 141647. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033286 -0.000050532 0.000003712 2 6 -0.000015989 0.000026994 -0.000023542 3 6 0.000004340 -0.000002241 -0.000000272 4 6 -0.000011997 0.000005317 0.000022282 5 6 -0.000000133 -0.000005264 -0.000007523 6 6 -0.000003241 0.000007540 -0.000008118 7 6 0.000010013 -0.000014669 0.000005937 8 6 -0.000009605 0.000015693 -0.000011785 9 6 0.000002398 -0.000004552 -0.000004997 10 6 0.000029036 -0.000032621 -0.000007657 11 6 0.000006580 -0.000004172 -0.000016228 12 7 -0.000031468 0.000073554 -0.000021442 13 7 0.000005993 0.000014479 -0.000030462 14 7 -0.000033426 0.000028579 -0.000037591 15 8 0.000006532 -0.000006533 0.000022636 16 8 0.000003891 -0.000028770 0.000009311 17 8 -0.000006450 -0.000003481 0.000012505 18 8 -0.000010981 -0.000004894 0.000007592 19 8 0.000003470 0.000004933 0.000002602 20 8 0.000008926 0.000017864 -0.000009196 21 8 0.000005596 -0.000012038 0.000008364 22 8 -0.000013746 0.000004012 0.000013774 23 1 0.000000730 0.000009761 0.000007996 24 1 -0.000000663 -0.000001904 -0.000003256 25 1 -0.000003228 -0.000002921 0.000002599 26 1 0.000001586 -0.000000342 0.000002375 27 1 -0.000000257 -0.000002901 0.000001148 28 1 -0.000004889 -0.000002040 -0.000002211 29 1 -0.000005621 0.000008091 -0.000000752 30 1 0.000002911 0.000001438 0.000004497 31 1 0.000017089 -0.000032949 0.000027576 32 1 -0.000001750 -0.000007095 0.000006013 33 1 0.000000893 -0.000011292 0.000013252 34 1 -0.000008426 -0.000001153 -0.000001994 35 1 0.000004934 0.000004894 -0.000003034 36 1 -0.000002163 -0.000001172 -0.000002074 37 1 -0.000007699 -0.000002521 0.000000732 38 1 0.000004059 0.000006620 -0.000002723 39 1 0.000005229 -0.000002870 -0.000002315 40 1 0.000021702 0.000014513 -0.000048476 41 6 0.000033199 -0.000094969 0.000116933 42 17 0.000004337 0.000038419 -0.000009057 43 17 -0.000016317 0.000041126 0.000021975 44 17 -0.000028682 0.000010067 -0.000059109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116933 RMS 0.000021720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066480 RMS 0.000009136 Search for a local minimum. Step number 43 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -8.88D-08 DEPred=-2.35D-07 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.96D-02 DXMaxT set to 2.02D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 -1 ITU= 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00061 0.00159 0.00237 0.00612 0.00905 Eigenvalues --- 0.01003 0.01114 0.01141 0.01296 0.01349 Eigenvalues --- 0.01443 0.01515 0.01557 0.01714 0.01780 Eigenvalues --- 0.01826 0.01973 0.02109 0.02305 0.02563 Eigenvalues --- 0.02630 0.03004 0.03264 0.03331 0.03644 Eigenvalues --- 0.03883 0.04310 0.04643 0.04839 0.04967 Eigenvalues --- 0.05132 0.05182 0.05414 0.05511 0.05620 Eigenvalues --- 0.05691 0.05775 0.05970 0.06105 0.06154 Eigenvalues --- 0.06348 0.06564 0.06684 0.06872 0.07263 Eigenvalues --- 0.07684 0.07885 0.08055 0.08826 0.09097 Eigenvalues --- 0.10038 0.10313 0.11150 0.11483 0.11917 Eigenvalues --- 0.12357 0.12888 0.13721 0.13980 0.14474 Eigenvalues --- 0.14839 0.15399 0.15590 0.15949 0.16004 Eigenvalues --- 0.16009 0.16030 0.16125 0.16164 0.16262 Eigenvalues --- 0.16757 0.17456 0.18177 0.19594 0.21854 Eigenvalues --- 0.22228 0.22596 0.22834 0.23432 0.25035 Eigenvalues --- 0.25100 0.25874 0.26248 0.26685 0.26949 Eigenvalues --- 0.27186 0.28510 0.29237 0.29452 0.29843 Eigenvalues --- 0.30516 0.30767 0.32405 0.32661 0.34083 Eigenvalues --- 0.34409 0.34564 0.34599 0.34616 0.34652 Eigenvalues --- 0.34920 0.35315 0.35364 0.36646 0.36995 Eigenvalues --- 0.39373 0.39943 0.43256 0.43609 0.43840 Eigenvalues --- 0.44980 0.45360 0.45941 0.46468 0.46935 Eigenvalues --- 0.47294 0.47328 0.53894 0.55085 0.55476 Eigenvalues --- 0.56172 0.56291 0.56300 0.58478 0.60037 Eigenvalues --- 0.74180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.29717609D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02512 -1.55931 0.53419 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115296 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51019 -0.00003 -0.00002 -0.00004 -0.00005 2.51014 R2 2.50343 0.00000 -0.00006 -0.00001 -0.00007 2.50336 R3 2.52212 0.00003 0.00013 0.00005 0.00018 2.52230 R4 2.91886 -0.00001 -0.00000 -0.00001 -0.00001 2.91884 R5 2.75894 0.00001 0.00012 0.00003 0.00015 2.75909 R6 2.79233 0.00002 0.00001 0.00002 0.00003 2.79235 R7 2.41116 -0.00001 -0.00008 -0.00000 -0.00008 2.41108 R8 2.88369 -0.00000 -0.00005 -0.00002 -0.00007 2.88361 R9 2.68212 -0.00000 0.00002 -0.00000 0.00001 2.68214 R10 2.05408 0.00000 0.00001 -0.00001 0.00000 2.05408 R11 2.06189 0.00000 0.00000 0.00000 0.00001 2.06190 R12 2.89398 0.00000 -0.00004 0.00004 0.00000 2.89398 R13 2.88753 0.00000 0.00002 -0.00001 0.00000 2.88754 R14 2.88908 -0.00000 0.00001 0.00002 0.00003 2.88911 R15 2.75185 -0.00001 -0.00002 0.00000 -0.00002 2.75183 R16 2.90922 0.00000 0.00001 -0.00000 0.00000 2.90922 R17 2.67103 0.00000 -0.00001 0.00001 -0.00001 2.67102 R18 2.06294 0.00000 -0.00000 0.00001 0.00000 2.06294 R19 2.91426 0.00000 0.00003 -0.00001 0.00001 2.91427 R20 2.66166 -0.00001 -0.00003 -0.00000 -0.00003 2.66162 R21 2.06573 0.00000 -0.00000 0.00001 0.00000 2.06574 R22 2.89754 0.00001 0.00004 0.00001 0.00005 2.89758 R23 2.67392 -0.00000 0.00000 0.00000 0.00001 2.67393 R24 2.89111 -0.00000 0.00002 0.00001 0.00003 2.89114 R25 2.65839 -0.00001 -0.00002 0.00000 -0.00001 2.65838 R26 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R27 2.86689 -0.00001 0.00001 0.00000 0.00001 2.86690 R28 2.06282 0.00000 -0.00001 0.00000 -0.00001 2.06280 R29 2.76865 0.00002 0.00005 0.00003 0.00008 2.76873 R30 2.64374 -0.00001 -0.00005 -0.00003 -0.00007 2.64366 R31 2.05640 0.00000 0.00000 -0.00001 -0.00001 2.05639 R32 2.65999 -0.00001 0.00001 0.00000 0.00001 2.65999 R33 2.06440 0.00000 -0.00000 -0.00002 -0.00002 2.06438 R34 1.89994 -0.00001 0.00000 -0.00000 -0.00000 1.89994 R35 1.90299 -0.00000 -0.00000 0.00000 0.00000 1.90299 R36 1.89456 0.00000 0.00003 0.00001 0.00004 1.89460 R37 1.89454 0.00000 0.00003 0.00001 0.00004 1.89458 R38 3.56074 0.00000 0.00077 0.00011 0.00087 3.56162 R39 1.80824 0.00000 -0.00000 0.00000 0.00000 1.80825 R40 1.81763 -0.00000 -0.00002 -0.00000 -0.00002 1.81761 R41 1.80724 -0.00000 -0.00000 0.00000 -0.00000 1.80724 R42 1.82662 0.00000 -0.00003 -0.00000 -0.00003 1.82659 R43 1.80877 -0.00000 0.00000 -0.00001 -0.00000 1.80877 R44 2.07824 -0.00004 -0.00002 -0.00009 -0.00011 2.07813 R45 3.34659 0.00004 0.00023 0.00003 0.00026 3.34685 R46 3.35023 -0.00005 -0.00012 -0.00011 -0.00022 3.35000 R47 3.35223 -0.00007 -0.00004 -0.00010 -0.00014 3.35209 A1 2.10433 -0.00000 0.00002 -0.00000 0.00001 2.10434 A2 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-2.92367 D133 0.36113 0.00000 0.00035 -0.00007 0.00028 0.36141 D134 -2.89395 0.00002 0.00021 0.00108 0.00129 -2.89265 D135 2.43393 -0.00000 0.00039 -0.00008 0.00031 2.43424 D136 -0.82114 0.00001 0.00025 0.00107 0.00132 -0.81982 D137 -1.74494 -0.00000 0.00041 -0.00006 0.00035 -1.74459 D138 1.28317 0.00001 0.00027 0.00109 0.00136 1.28453 D139 -2.34312 -0.00001 0.00062 -0.00046 0.00016 -2.34296 D140 1.87649 -0.00001 0.00068 -0.00042 0.00026 1.87675 D141 -0.20079 -0.00000 0.00066 -0.00039 0.00027 -0.20052 D142 -0.52873 -0.00000 0.00007 -0.00015 -0.00008 -0.52881 D143 -2.66766 -0.00000 0.00009 -0.00021 -0.00012 -2.66778 D144 1.51130 -0.00000 0.00013 -0.00019 -0.00006 1.51125 D145 -2.85013 0.00001 0.00152 -0.00068 0.00083 -2.84929 D146 1.39835 0.00001 0.00180 -0.00069 0.00111 1.39947 D147 -0.73867 -0.00002 0.00202 -0.00080 0.00121 -0.73746 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007080 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-1.489421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093555 -0.143894 0.666018 2 6 0 0.739365 1.295136 -1.416656 3 6 0 3.343505 -0.782008 -0.291795 4 6 0 -0.759664 0.512662 0.452676 5 6 0 0.318700 0.912317 1.463955 6 6 0 1.681628 0.832156 0.752589 7 6 0 1.971820 -0.630532 0.359386 8 6 0 0.863516 -1.011376 -0.629420 9 6 0 -0.497931 -0.942019 0.065070 10 6 0 -1.616724 -1.519149 -0.781579 11 6 0 -0.635819 1.467571 -0.734838 12 7 0 -2.900239 -1.150565 -0.178758 13 7 0 -2.075869 0.602179 1.069224 14 7 0 -4.322809 0.106494 1.121850 15 8 0 1.732596 1.636591 -0.402434 16 8 0 0.917618 -0.137716 -1.730669 17 8 0 0.867824 1.991895 -2.477751 18 8 0 0.006419 2.205928 1.940274 19 8 0 1.905195 -1.483732 1.486235 20 8 0 -1.527245 -2.915242 -0.786821 21 8 0 -1.661215 1.265199 -1.677690 22 8 0 4.371886 -0.577946 0.664906 23 1 0 3.444602 -0.107293 -1.137990 24 1 0 3.442172 -1.808944 -0.647025 25 1 0 0.312667 0.197020 2.288601 26 1 0 2.450151 1.201253 1.436766 27 1 0 1.030482 -2.023398 -1.002663 28 1 0 -0.457583 -1.543235 0.975278 29 1 0 -1.580753 -1.120675 -1.793555 30 1 0 -0.670251 2.492713 -0.358957 31 1 0 -3.706529 -1.650585 -0.511503 32 1 0 -2.248290 1.397353 1.662564 33 1 0 -4.485862 0.849525 1.774905 34 1 0 -5.084847 -0.512723 0.919344 35 1 0 0.575321 2.410703 2.681922 36 1 0 2.763101 -1.427891 1.917527 37 1 0 -1.632724 -3.237496 -1.681045 38 1 0 -1.262629 1.557440 -2.508362 39 1 0 4.612164 0.348565 0.664160 40 1 0 2.720505 2.112868 -2.801987 41 6 0 3.755349 2.190556 -3.165850 42 17 0 3.834033 3.542376 -4.307384 43 17 0 4.172476 0.670127 -3.976359 44 17 0 4.847098 2.477075 -1.797443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593432 0.000000 3 C 6.539139 3.515876 0.000000 4 C 2.433850 2.520666 4.366509 0.000000 5 C 3.660023 2.936227 3.886237 1.531430 0.000000 6 C 4.874684 2.409945 2.541279 2.480309 1.539493 7 C 5.097927 2.895076 1.525943 2.962533 2.516597 8 C 4.253128 2.440318 2.513353 2.475548 2.894760 9 C 2.781260 2.954874 3.861294 1.528018 2.462180 10 C 2.483524 3.724874 5.038565 2.527092 3.834099 11 C 3.255716 1.544584 4.592593 1.528849 2.460509 12 N 1.328309 4.556377 6.255634 2.783361 4.161197 13 N 1.324721 3.819075 5.756558 1.456207 2.446622 14 N 1.334744 5.786405 7.846030 3.648118 4.723345 15 O 5.253899 1.460050 2.908073 2.864575 2.450935 16 O 4.672650 1.477649 2.893165 2.829004 3.415684 17 O 5.489754 1.275890 4.312997 3.663911 4.123599 18 O 4.093315 3.554677 5.004601 2.380542 1.413445 19 O 5.239792 4.184262 2.392184 3.486446 2.873763 20 O 3.499205 4.823018 5.340407 3.725058 4.808712 21 O 3.087087 2.414916 5.582023 2.432604 3.730217 22 O 7.478049 4.586562 1.419326 5.250455 4.391774 23 H 6.782572 3.059864 1.086972 4.537666 4.192969 24 H 6.871113 4.187220 1.091110 4.924898 4.649470 25 H 3.788318 3.888041 4.099136 2.149453 1.091663 26 H 5.756401 3.328306 2.778368 3.427171 2.151117 27 H 4.829566 3.356905 2.719644 3.428445 3.899905 28 H 3.000358 3.900050 4.078383 2.142680 2.621289 29 H 3.048306 3.370630 5.159293 2.896124 4.283965 30 H 3.724872 2.130712 5.180593 2.141808 2.607428 31 H 2.008086 5.409487 7.106734 3.780647 5.164627 32 H 2.020648 4.291634 6.311680 2.112466 2.619951 33 H 2.038389 6.139026 8.260275 3.968163 4.815024 34 H 2.040944 6.530444 8.519183 4.469496 5.614772 35 H 4.904129 4.250851 5.167130 3.217807 1.947936 36 H 6.124977 4.756802 2.373844 4.280351 3.414293 37 H 4.148868 5.122642 5.720340 4.402123 5.560578 38 H 4.040238 2.295345 5.621625 3.179982 4.323898 39 H 7.721440 4.497151 1.949754 5.378494 4.403558 40 H 7.136059 2.552008 3.881945 5.026437 5.040660 41 C 8.187818 3.599669 4.155232 6.024484 5.905891 42 Cl 9.290576 4.794097 5.921644 7.275946 7.251423 43 Cl 8.660803 4.327698 4.046221 6.630773 6.671377 44 Cl 8.717344 4.291322 3.892222 6.352774 5.795824 6 7 8 9 10 6 C 0.000000 7 C 1.542166 0.000000 8 C 2.444967 1.533335 0.000000 9 C 2.893244 2.506655 1.529923 0.000000 10 C 4.331447 3.868991 2.536253 1.517100 0.000000 11 C 2.826084 3.521241 2.899016 2.542635 3.144019 12 N 5.078592 4.929198 3.793194 2.423639 1.465148 13 N 3.777821 4.290365 3.758848 2.425440 2.852423 14 N 6.059389 6.383330 5.586998 4.104370 3.686278 15 O 1.408471 2.403630 2.796167 3.441372 4.617401 16 O 2.773254 2.392183 1.406755 2.423914 3.038423 17 O 3.527374 4.018118 3.526469 4.115711 4.623571 18 O 2.470661 3.795722 4.205827 3.698693 4.890733 19 O 2.439581 1.414984 2.405039 2.843973 4.189052 20 O 5.168137 4.333260 3.060265 2.383026 1.398967 21 O 4.155524 4.576288 3.557517 3.043395 2.925336 22 O 3.038679 2.420005 3.764545 4.920109 6.232306 23 H 2.750442 2.164486 2.781729 4.205674 5.266630 24 H 3.468983 2.136224 2.699239 4.096712 5.068976 25 H 2.153319 2.675724 3.206010 2.626513 4.011707 26 H 1.093142 2.178298 3.417932 3.894400 5.372254 27 H 3.414541 2.163648 1.091502 2.155338 2.703857 28 H 3.204418 2.667274 2.145514 1.091589 2.104931 29 H 4.575973 4.182843 2.709541 2.158451 1.088197 30 H 3.086149 4.153457 3.834609 3.465094 4.143605 31 H 6.065819 5.834603 4.616037 3.336105 2.111279 32 H 4.073298 4.860032 4.553954 3.329925 3.857291 33 H 6.251669 6.774653 6.153014 4.694333 4.514220 34 H 6.900847 7.079829 6.166875 4.685496 3.991730 35 H 2.727279 4.073511 4.770603 4.386402 5.678436 36 H 2.763056 1.920862 3.204504 3.781798 5.145519 37 H 5.785289 4.894114 3.506101 3.099336 1.939590 38 H 4.452919 4.844880 3.827497 3.668053 3.545781 39 H 2.971485 2.832479 4.192272 5.304488 6.661649 40 H 3.918482 4.252181 4.234307 5.283056 6.007092 41 C 4.636781 4.854565 5.004852 6.192113 6.950240 42 Cl 6.130372 6.531442 6.564149 7.615384 8.231713 43 Cl 5.347292 5.033218 4.997867 6.383171 6.965227 44 Cl 4.385045 4.751458 5.422407 6.612753 7.666993 11 12 13 14 15 11 C 0.000000 12 N 3.505918 0.000000 13 N 2.465215 2.304161 0.000000 14 N 4.346690 2.301192 2.301567 0.000000 15 O 2.397592 5.411232 4.211910 6.429040 0.000000 16 O 2.445770 4.243857 4.165070 5.971480 2.361475 17 O 2.360847 5.418369 4.814319 6.592004 2.276184 18 O 2.848484 4.919858 2.768874 4.880538 2.965149 19 O 4.483314 5.096607 4.513734 6.438138 3.651475 20 O 4.472851 2.317097 4.014741 4.537520 5.611907 21 O 1.407608 3.101273 2.856058 4.032877 3.644470 22 O 5.587534 7.343260 6.567322 8.733554 3.606832 23 H 4.392330 6.501196 5.987549 8.092296 2.552085 24 H 5.231947 6.393662 6.261613 8.191016 3.854112 25 H 3.413958 4.269264 2.712221 4.780914 3.366041 26 H 3.782856 6.063633 4.580266 6.868089 2.021648 27 H 3.877519 4.109893 4.564623 6.140661 3.774752 28 H 3.467163 2.729938 2.688955 4.205123 4.099544 29 H 2.951746 2.085547 3.377702 4.186215 4.529461 30 H 1.092423 4.275371 2.754919 4.607386 2.551178 31 H 4.382013 1.005406 3.198858 2.476887 6.356217 32 H 2.890074 3.210513 1.007016 2.502462 4.490980 33 H 4.637201 3.214244 2.523338 1.002578 6.635473 34 H 5.143125 2.526892 3.212385 1.002567 7.269400 35 H 3.745745 5.739829 3.591707 5.633371 3.384048 36 H 5.193399 6.045225 5.315678 7.293665 3.979348 37 H 4.901712 2.866834 4.743781 5.125919 6.059451 38 H 1.883177 3.929646 3.791175 4.964714 3.662318 39 H 5.545331 7.706757 6.705087 8.949962 3.329947 40 H 3.994299 7.008858 6.346153 8.308448 2.638307 41 C 5.070984 8.023881 7.379830 9.379996 3.469132 42 Cl 6.086664 9.188018 8.513496 10.383445 4.826665 43 Cl 5.853467 8.231646 8.031460 9.923673 4.433961 44 Cl 5.675439 8.706386 7.724020 9.911060 3.514625 16 17 18 19 20 16 O 0.000000 17 O 2.257400 0.000000 18 O 4.449581 4.506303 0.000000 19 O 3.624299 5.373016 4.174337 0.000000 20 O 3.818750 5.716256 6.001296 4.358630 0.000000 21 O 2.936215 2.750313 4.093364 5.503301 4.276410 22 O 4.226648 5.362726 5.332337 2.753106 6.509240 23 H 2.595736 3.583481 5.162150 3.339299 5.720766 24 H 3.215690 4.942186 5.883681 2.649313 5.092989 25 H 4.078302 5.123269 2.061755 2.450482 4.746543 26 H 3.764856 4.295616 2.689743 2.740176 6.140810 27 H 2.024481 4.280761 5.253263 2.692764 2.717340 28 H 3.344968 5.116371 3.899068 2.418127 2.476202 29 H 2.685520 4.018923 5.246607 4.800070 2.058360 30 H 3.364830 2.665667 2.413832 5.084266 5.492129 31 H 5.015762 6.169156 5.888113 5.959047 2.534647 32 H 4.888091 5.215922 2.411354 5.057981 5.011773 33 H 6.516233 6.931958 4.695505 6.809775 5.430408 34 H 6.572121 7.297098 5.861258 7.079895 4.619483 35 H 5.107109 5.184899 0.956882 4.285423 6.694673 36 H 4.287155 5.882642 4.561190 0.961838 5.285147 37 H 4.014391 5.850983 6.740297 5.062038 0.956352 38 H 2.869118 2.174515 4.671336 5.936384 4.799855 39 H 4.429599 5.156765 5.127490 3.370579 7.102825 40 H 3.076240 1.884726 5.464793 5.655892 6.883761 41 C 3.941233 2.975021 6.334604 6.210102 7.722354 42 Cl 5.356120 3.814440 7.447815 7.908742 9.101566 43 Cl 4.036067 3.861817 7.397382 6.294411 7.450829 44 Cl 4.720425 4.066060 6.121782 5.926662 8.410154 21 22 23 24 25 21 O 0.000000 22 O 6.729283 0.000000 23 H 5.314544 2.081299 0.000000 24 H 6.046253 2.025064 1.771064 0.000000 25 H 4.557267 4.440069 4.652220 4.736622 0.000000 26 H 5.158222 2.730272 3.054602 3.793095 2.510566 27 H 4.302994 4.004385 3.085085 2.447186 4.034592 28 H 4.046513 4.934763 4.664213 4.232086 2.312269 29 H 2.390041 6.463165 5.168260 5.197887 4.688855 30 H 2.056175 5.991693 4.929395 5.958125 3.639491 31 H 3.747679 8.233789 7.342541 7.151738 5.235281 32 H 3.394026 6.980248 6.520435 6.927906 2.896761 33 H 4.480159 9.040436 8.502513 8.705568 4.869860 34 H 4.650467 9.460380 8.783421 8.766056 5.613534 35 H 5.031946 5.235865 5.400444 6.091480 2.263643 36 H 6.304989 2.208994 3.397736 2.680161 2.963555 37 H 4.502787 6.973667 5.989351 5.372572 5.598083 38 H 0.966588 6.810086 5.177575 6.077193 5.229069 39 H 6.758680 0.957161 2.195165 2.782612 4.598635 40 H 4.602397 4.689018 2.867458 4.532689 5.948298 41 C 5.692984 4.766489 3.080404 4.736936 6.751095 42 Cl 6.503736 6.479970 4.849412 6.495260 8.191364 43 Cl 6.298408 4.810280 3.031587 4.214689 7.373715 44 Cl 6.621263 3.952486 3.013441 4.654808 6.515786 26 27 28 29 30 26 H 0.000000 27 H 4.285399 0.000000 28 H 4.024935 2.521338 0.000000 29 H 5.663437 2.873842 3.017699 0.000000 30 H 3.824839 4.868481 4.256088 3.992951 0.000000 31 H 7.059280 4.776975 3.574590 2.538382 5.138985 32 H 4.707949 5.436480 3.510847 4.327913 2.788650 33 H 6.953152 6.811653 4.753077 5.005523 4.670367 34 H 7.744781 6.585855 4.740955 4.473041 5.491389 35 H 2.555028 5.783129 4.428673 6.095013 3.287113 36 H 2.690997 3.447333 3.357669 5.721502 5.686951 37 H 6.789190 3.004480 3.362667 2.120446 5.958990 38 H 5.429148 4.510863 4.732657 2.790063 2.417766 39 H 2.449143 4.607923 5.420151 6.822848 5.792067 40 H 4.344095 4.816891 6.142887 5.474811 4.196416 41 C 4.885319 5.464585 6.988486 6.428175 5.249370 42 Cl 6.355411 7.054000 8.496348 7.575176 6.081155 43 Cl 5.705298 5.096084 7.131278 6.408686 6.313432 44 Cl 4.222936 5.954199 7.210445 7.366213 5.701809 31 32 33 34 35 31 H 0.000000 32 H 4.017829 0.000000 33 H 3.476431 2.306397 0.000000 34 H 2.289501 3.499546 1.716534 0.000000 35 H 6.710160 3.168398 5.373595 6.609886 0.000000 36 H 6.914180 5.758563 7.599633 7.963930 4.483914 37 H 2.861255 5.748083 6.065289 5.109164 7.470816 38 H 4.500168 4.288797 5.407103 5.535711 5.571819 39 H 8.635938 7.011604 9.179259 9.738530 4.961842 40 H 7.792089 6.718117 8.629931 9.036899 5.896082 41 C 8.802246 7.745091 9.701907 10.106710 6.660141 42 Cl 9.911389 8.788404 10.652059 11.104455 7.794247 43 Cl 8.914575 8.576278 10.395963 10.538741 7.765425 44 Cl 9.584140 7.967558 10.124956 10.722096 6.190088 36 37 38 39 40 36 H 0.000000 37 H 5.962186 0.000000 38 H 6.686344 4.879840 0.000000 39 H 2.854078 7.573536 6.785239 0.000000 40 H 5.900220 6.988098 4.032378 4.324964 0.000000 41 C 6.318105 7.791003 5.100317 4.335440 1.099697 42 Cl 8.037411 9.096690 5.757814 5.960047 2.355771 43 Cl 6.412949 7.364668 5.699361 4.672381 2.359845 44 Cl 5.778651 8.640484 6.219317 3.262704 2.379948 41 42 43 44 41 C 0.000000 42 Cl 1.771075 0.000000 43 Cl 1.772745 2.911003 0.000000 44 Cl 1.773851 2.908774 2.909957 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405113 -0.938591 0.235460 2 6 0 -0.187915 -0.888443 0.200823 3 6 0 -1.157971 2.373535 -0.682283 4 6 0 2.160639 -0.112399 0.686426 5 6 0 1.598260 0.936426 1.650258 6 6 0 0.170679 1.280565 1.188065 7 6 0 0.226255 1.948566 -0.200805 8 6 0 0.817575 0.887749 -1.136819 9 6 0 2.239746 0.539146 -0.693455 10 6 0 2.968344 -0.333726 -1.697861 11 6 0 1.206368 -1.306459 0.717525 12 7 0 4.186919 -0.853413 -1.072035 13 7 0 3.503238 -0.496536 1.099227 14 7 0 5.550124 -1.461513 0.679357 15 8 0 -0.659498 0.144911 1.118175 16 8 0 -0.013179 -0.247368 -1.119000 17 8 0 -1.004493 -1.864144 0.105411 18 8 0 1.653818 0.397603 2.955789 19 8 0 1.072408 3.082594 -0.187120 20 8 0 3.345456 0.438119 -2.802012 21 8 0 1.691947 -2.383930 -0.047085 22 8 0 -1.640259 3.460746 0.092220 23 1 0 -1.846747 1.532836 -0.664306 24 1 0 -1.067978 2.732623 -1.708673 25 1 0 2.211627 1.837440 1.589572 26 1 0 -0.274153 1.960655 1.919202 27 1 0 0.837917 1.265643 -2.160615 28 1 0 2.816618 1.462120 -0.610362 29 1 0 2.347718 -1.174465 -2.001427 30 1 0 1.073147 -1.615352 1.756864 31 1 0 4.865799 -1.259543 -1.692536 32 1 0 3.658217 -0.622629 2.086225 33 1 0 5.741507 -1.516698 1.661950 34 1 0 6.290442 -1.696831 0.045562 35 1 0 1.453987 1.088557 3.586878 36 1 0 0.540016 3.811988 0.144051 37 1 0 3.129910 -0.031253 -3.606896 38 1 0 0.888028 -2.849572 -0.313891 39 1 0 -2.140755 3.113351 0.830446 40 1 0 -2.726757 -1.100483 0.052298 41 6 0 -3.775357 -0.797269 -0.081242 42 17 0 -4.800218 -2.193046 0.290473 43 17 0 -3.996440 -0.297926 -1.767778 44 17 0 -4.149256 0.548561 1.012142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022624 0.1074760 0.1006768 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.4798197126 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.4340207969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141646. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000380 0.000065 -0.000021 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1278 374. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1278 374. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074256 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141646. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008130 -0.000038989 -0.000004566 2 6 -0.000014270 0.000009426 0.000005069 3 6 0.000019143 -0.000004999 -0.000005819 4 6 -0.000007919 0.000013205 0.000011788 5 6 0.000006891 -0.000005889 -0.000003792 6 6 -0.000007576 -0.000001900 -0.000007442 7 6 -0.000002575 -0.000016772 0.000002987 8 6 -0.000005408 0.000011560 -0.000010652 9 6 0.000008269 -0.000003501 -0.000012010 10 6 0.000014172 -0.000015364 -0.000000340 11 6 0.000001391 -0.000005490 -0.000012287 12 7 -0.000016797 0.000059136 -0.000018021 13 7 0.000012123 0.000006293 -0.000004529 14 7 -0.000017550 0.000015347 -0.000030003 15 8 -0.000010225 0.000002982 0.000010014 16 8 0.000006978 -0.000025996 0.000008054 17 8 0.000004268 0.000009962 0.000002048 18 8 -0.000015510 -0.000002049 -0.000001869 19 8 -0.000008667 0.000018508 0.000014130 20 8 0.000014969 0.000004129 -0.000006817 21 8 0.000002319 -0.000015034 0.000015403 22 8 -0.000014215 0.000002949 0.000007102 23 1 0.000000355 0.000011037 0.000012487 24 1 -0.000002992 -0.000002365 -0.000001793 25 1 -0.000008539 -0.000004061 0.000001923 26 1 0.000001937 -0.000001984 0.000000482 27 1 -0.000001036 -0.000004132 0.000001358 28 1 -0.000004313 -0.000005349 -0.000000826 29 1 -0.000005211 0.000005637 -0.000004156 30 1 0.000004549 0.000007584 0.000009756 31 1 0.000015308 -0.000023817 0.000020483 32 1 -0.000002612 0.000001693 -0.000002763 33 1 -0.000000309 -0.000011712 0.000009824 34 1 -0.000007666 0.000003120 -0.000004285 35 1 0.000005356 0.000002238 -0.000005143 36 1 0.000005425 -0.000007105 -0.000009378 37 1 -0.000006810 -0.000002193 0.000000423 38 1 0.000011043 0.000010512 -0.000009475 39 1 0.000005539 -0.000000892 0.000001800 40 1 0.000003266 -0.000004794 -0.000032453 41 6 0.000041238 -0.000027116 0.000066340 42 17 -0.000001367 0.000023052 0.000011411 43 17 -0.000012579 0.000006142 0.000015677 44 17 -0.000018522 0.000006991 -0.000040141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066340 RMS 0.000014318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046090 RMS 0.000007153 Search for a local minimum. Step number 44 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -8.75D-09 DEPred=-1.49D-07 R= 5.87D-02 Trust test= 5.87D-02 RLast= 1.24D-02 DXMaxT set to 1.01D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -1 ITU= -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00057 0.00173 0.00249 0.00455 0.00915 Eigenvalues --- 0.01011 0.01115 0.01142 0.01262 0.01351 Eigenvalues --- 0.01401 0.01486 0.01535 0.01716 0.01765 Eigenvalues --- 0.01828 0.01981 0.02110 0.02281 0.02532 Eigenvalues --- 0.02617 0.02999 0.03229 0.03336 0.03631 Eigenvalues --- 0.03882 0.04309 0.04644 0.04840 0.04971 Eigenvalues --- 0.05153 0.05194 0.05411 0.05540 0.05620 Eigenvalues --- 0.05699 0.05787 0.05970 0.06115 0.06149 Eigenvalues --- 0.06347 0.06560 0.06693 0.06881 0.07269 Eigenvalues --- 0.07695 0.07868 0.08059 0.08837 0.09100 Eigenvalues --- 0.10015 0.10325 0.11140 0.11505 0.11932 Eigenvalues --- 0.12329 0.12680 0.13739 0.13978 0.14463 Eigenvalues --- 0.14632 0.15363 0.15555 0.15925 0.16001 Eigenvalues --- 0.16010 0.16025 0.16066 0.16154 0.16270 Eigenvalues --- 0.16732 0.17427 0.18159 0.19736 0.21867 Eigenvalues --- 0.22279 0.22835 0.23264 0.23461 0.24998 Eigenvalues --- 0.25109 0.25854 0.26106 0.26699 0.26922 Eigenvalues --- 0.27155 0.28501 0.29240 0.29496 0.29878 Eigenvalues --- 0.30388 0.30902 0.32359 0.33119 0.33998 Eigenvalues --- 0.34347 0.34415 0.34581 0.34619 0.34682 Eigenvalues --- 0.34905 0.35126 0.35317 0.35791 0.36984 Eigenvalues --- 0.39368 0.39499 0.43217 0.43479 0.43827 Eigenvalues --- 0.44888 0.45310 0.45817 0.46467 0.46862 Eigenvalues --- 0.47292 0.47309 0.54071 0.55082 0.55340 Eigenvalues --- 0.56170 0.56292 0.56303 0.58273 0.59681 Eigenvalues --- 0.74272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.82074964D-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: 1.55491 0.12416 -1.46139 0.78232 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071279 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51014 -0.00002 -0.00006 -0.00002 -0.00008 2.51006 R2 2.50336 0.00001 -0.00004 0.00001 -0.00003 2.50333 R3 2.52230 0.00002 0.00013 0.00001 0.00015 2.52245 R4 2.91884 -0.00001 -0.00002 -0.00003 -0.00005 2.91879 R5 2.75909 -0.00001 0.00014 -0.00003 0.00011 2.75921 R6 2.79235 0.00002 0.00006 0.00002 0.00008 2.79243 R7 2.41108 0.00000 -0.00008 0.00001 -0.00007 2.41101 R8 2.88361 0.00001 -0.00006 0.00004 -0.00002 2.88360 R9 2.68214 -0.00000 0.00002 -0.00000 0.00002 2.68216 R10 2.05408 -0.00000 -0.00000 -0.00000 -0.00000 2.05408 R11 2.06190 0.00000 0.00001 0.00000 0.00001 2.06191 R12 2.89398 -0.00001 -0.00003 0.00000 -0.00002 2.89396 R13 2.88754 0.00001 0.00002 0.00001 0.00003 2.88756 R14 2.88911 -0.00001 0.00001 -0.00001 0.00001 2.88911 R15 2.75183 -0.00000 -0.00003 0.00000 -0.00003 2.75180 R16 2.90922 -0.00000 0.00001 -0.00001 -0.00000 2.90922 R17 2.67102 0.00000 -0.00001 0.00000 -0.00001 2.67102 R18 2.06294 0.00000 0.00000 0.00001 0.00001 2.06295 R19 2.91427 0.00000 0.00003 -0.00001 0.00002 2.91429 R20 2.66162 -0.00001 -0.00004 0.00000 -0.00004 2.66159 R21 2.06574 0.00000 0.00000 0.00000 0.00001 2.06574 R22 2.89758 0.00000 0.00003 -0.00002 0.00002 2.89760 R23 2.67393 -0.00001 -0.00001 -0.00001 -0.00002 2.67391 R24 2.89114 -0.00001 0.00002 -0.00001 0.00000 2.89114 R25 2.65838 -0.00001 -0.00003 -0.00001 -0.00004 2.65834 R26 2.06264 0.00000 0.00000 0.00000 0.00001 2.06265 R27 2.86690 -0.00001 -0.00000 -0.00001 -0.00001 2.86689 R28 2.06280 0.00000 -0.00001 0.00001 -0.00000 2.06280 R29 2.76873 0.00001 0.00010 -0.00000 0.00009 2.76882 R30 2.64366 -0.00000 -0.00008 0.00001 -0.00007 2.64359 R31 2.05639 0.00000 -0.00001 0.00001 0.00000 2.05639 R32 2.65999 -0.00001 -0.00000 -0.00001 -0.00001 2.65998 R33 2.06438 0.00001 -0.00000 0.00001 0.00001 2.06439 R34 1.89994 -0.00001 -0.00001 -0.00001 -0.00001 1.89993 R35 1.90299 0.00000 -0.00000 0.00000 -0.00000 1.90299 R36 1.89460 0.00000 0.00002 0.00000 0.00003 1.89462 R37 1.89458 0.00000 0.00002 0.00000 0.00003 1.89460 R38 3.56162 -0.00000 0.00075 -0.00031 0.00043 3.56205 R39 1.80825 0.00000 0.00000 0.00000 0.00000 1.80825 R40 1.81761 0.00000 -0.00001 0.00001 -0.00000 1.81761 R41 1.80724 -0.00000 0.00000 -0.00000 -0.00000 1.80724 R42 1.82659 0.00001 -0.00002 0.00002 -0.00001 1.82658 R43 1.80877 0.00000 -0.00000 -0.00000 -0.00000 1.80877 R44 2.07813 -0.00001 -0.00008 0.00002 -0.00005 2.07807 R45 3.34685 0.00001 0.00034 -0.00003 0.00032 3.34716 R46 3.35000 -0.00001 -0.00022 0.00004 -0.00018 3.34982 R47 3.35209 -0.00005 -0.00022 -0.00003 -0.00025 3.35184 A1 2.10434 -0.00000 -0.00000 -0.00001 -0.00001 2.10433 A2 2.08679 0.00000 0.00000 -0.00000 0.00000 2.08679 A3 2.09199 0.00000 0.00001 0.00001 0.00002 2.09200 A4 1.84722 -0.00000 -0.00005 0.00000 -0.00004 1.84718 A5 1.88542 0.00000 -0.00001 0.00002 0.00001 1.88543 A6 1.97772 0.00000 0.00006 -0.00000 0.00006 1.97778 A7 1.86746 -0.00000 -0.00003 -0.00001 -0.00004 1.86742 A8 1.96222 -0.00000 -0.00003 -0.00001 -0.00004 1.96218 A9 1.91842 0.00000 0.00005 -0.00000 0.00005 1.91847 A10 1.92772 -0.00001 -0.00005 -0.00003 -0.00008 1.92764 A11 1.93285 -0.00000 0.00000 -0.00003 -0.00002 1.93283 A12 1.88983 -0.00000 0.00002 0.00002 0.00005 1.88988 A13 1.94777 0.00000 -0.00001 -0.00003 -0.00004 1.94773 A14 1.86424 0.00000 0.00006 0.00003 0.00008 1.86432 A15 1.89902 0.00000 -0.00002 0.00004 0.00002 1.89904 A16 1.87060 -0.00000 0.00001 -0.00001 0.00000 1.87061 A17 1.86803 -0.00000 -0.00001 0.00001 -0.00000 1.86803 A18 1.91859 0.00000 0.00003 0.00001 0.00003 1.91862 A19 1.96461 -0.00000 -0.00001 -0.00002 -0.00003 1.96458 A20 1.89731 0.00000 0.00006 0.00002 0.00008 1.89739 A21 1.94302 -0.00000 -0.00008 -0.00000 -0.00009 1.94293 A22 1.88039 0.00000 -0.00000 -0.00000 -0.00001 1.88038 A23 1.88158 -0.00000 -0.00003 -0.00002 -0.00005 1.88153 A24 1.90069 -0.00000 0.00004 -0.00000 0.00003 1.90072 A25 1.98119 -0.00000 0.00003 -0.00002 0.00001 1.98120 A26 1.89635 0.00000 -0.00005 0.00004 -0.00001 1.89634 A27 1.92186 0.00000 0.00002 0.00001 0.00002 1.92189 A28 1.91112 0.00000 0.00002 0.00001 0.00003 1.91115 A29 1.96192 -0.00000 0.00004 -0.00003 0.00002 1.96193 A30 1.89191 0.00000 -0.00002 0.00002 0.00000 1.89191 A31 1.90266 0.00000 -0.00006 0.00003 -0.00003 1.90264 A32 1.92574 -0.00000 0.00002 -0.00002 -0.00001 1.92573 A33 1.87022 -0.00000 -0.00000 -0.00001 -0.00001 1.87021 A34 1.95207 -0.00000 -0.00006 -0.00002 -0.00008 1.95200 A35 1.92825 0.00000 0.00004 0.00003 0.00007 1.92832 A36 1.89897 -0.00000 -0.00002 0.00001 -0.00001 1.89895 A37 1.83795 -0.00000 -0.00000 -0.00001 -0.00001 1.83794 A38 1.93905 -0.00000 0.00011 -0.00004 0.00007 1.93913 A39 1.90684 0.00000 -0.00006 0.00002 -0.00004 1.90681 A40 1.91688 -0.00000 -0.00001 -0.00000 -0.00002 1.91687 A41 1.89946 0.00000 0.00003 -0.00001 0.00003 1.89948 A42 1.91797 0.00000 -0.00003 0.00000 -0.00002 1.91795 A43 1.94059 -0.00000 0.00001 0.00001 0.00002 1.94061 A44 1.91068 -0.00000 -0.00001 -0.00001 -0.00002 1.91066 A45 1.87785 0.00000 0.00000 0.00001 0.00002 1.87786 A46 1.88676 0.00000 -0.00000 0.00002 0.00001 1.88677 A47 1.95779 0.00000 -0.00004 0.00001 -0.00003 1.95775 A48 1.89563 -0.00000 0.00001 0.00000 0.00002 1.89565 A49 1.96673 -0.00000 0.00002 0.00000 0.00002 1.96675 A50 1.89721 0.00000 0.00001 -0.00000 0.00001 1.89722 A51 1.85780 -0.00000 0.00001 -0.00003 -0.00002 1.85777 A52 1.89729 -0.00000 -0.00008 -0.00001 -0.00009 1.89720 A53 1.91193 -0.00001 0.00006 -0.00002 0.00004 1.91198 A54 1.93404 0.00001 0.00001 0.00004 0.00005 1.93408 A55 1.88454 0.00001 -0.00004 0.00001 -0.00004 1.88450 A56 1.89596 -0.00001 -0.00002 -0.00002 -0.00004 1.89592 A57 1.93888 0.00000 0.00006 0.00001 0.00007 1.93895 A58 1.92332 0.00000 0.00005 -0.00000 0.00005 1.92336 A59 1.91436 -0.00000 0.00003 -0.00003 -0.00000 1.91436 A60 1.85950 0.00000 0.00002 -0.00001 0.00001 1.85951 A61 1.95139 0.00000 -0.00008 0.00001 -0.00007 1.95132 A62 1.89264 -0.00000 -0.00002 -0.00001 -0.00002 1.89261 A63 1.92030 0.00000 0.00001 0.00003 0.00005 1.92034 A64 2.18930 0.00001 0.00000 0.00003 0.00003 2.18932 A65 2.06085 0.00000 0.00012 0.00003 0.00015 2.06100 A66 2.02779 -0.00001 0.00000 -0.00001 -0.00001 2.02778 A67 2.13043 -0.00000 0.00010 -0.00001 0.00009 2.13052 A68 2.08578 0.00000 0.00008 -0.00001 0.00007 2.08585 A69 2.04066 -0.00000 0.00005 -0.00003 0.00002 2.04068 A70 2.10745 -0.00000 -0.00029 -0.00003 -0.00030 2.10715 A71 2.11200 0.00001 -0.00026 -0.00001 -0.00024 2.11176 A72 2.05521 -0.00001 -0.00031 -0.00005 -0.00033 2.05488 A73 1.99486 0.00000 0.00002 -0.00000 0.00002 1.99488 A74 2.01664 -0.00000 -0.00001 -0.00001 -0.00002 2.01662 A75 1.85156 -0.00001 -0.00026 0.00024 -0.00003 1.85154 A76 1.90254 -0.00000 0.00002 -0.00001 0.00001 1.90255 A77 1.85469 -0.00001 0.00004 -0.00006 -0.00002 1.85466 A78 1.90998 0.00000 0.00002 0.00001 0.00004 1.91002 A79 1.80470 -0.00001 0.00005 -0.00001 0.00003 1.80474 A80 1.89709 0.00001 -0.00005 0.00004 -0.00001 1.89708 A81 1.88493 -0.00003 -0.00022 -0.00003 -0.00025 1.88468 A82 1.88821 -0.00003 0.00005 -0.00011 -0.00006 1.88816 A83 1.91276 0.00004 0.00019 0.00004 0.00023 1.91299 A84 1.92783 0.00003 -0.00005 0.00010 0.00005 1.92788 A85 1.92473 -0.00002 -0.00011 -0.00001 -0.00011 1.92462 A86 1.92455 0.00001 0.00013 0.00001 0.00014 1.92468 A87 3.25612 -0.00000 -0.00052 0.00006 -0.00046 3.25566 A88 3.02309 -0.00000 -0.00084 0.00031 -0.00053 3.02256 D1 -0.03923 -0.00000 0.00022 0.00005 0.00027 -0.03896 D2 -3.06642 -0.00001 -0.00113 -0.00042 -0.00154 -3.06796 D3 3.11495 -0.00000 -0.00035 -0.00004 -0.00039 3.11457 D4 0.08776 -0.00002 -0.00170 -0.00051 -0.00220 0.08556 D5 0.18358 0.00000 -0.00068 -0.00005 -0.00073 0.18285 D6 3.07312 0.00000 0.00041 -0.00026 0.00014 3.07326 D7 -2.97064 0.00000 -0.00010 0.00004 -0.00007 -2.97071 D8 -0.08110 0.00000 0.00098 -0.00017 0.00081 -0.08030 D9 3.11897 -0.00001 -0.00311 -0.00063 -0.00374 3.11522 D10 0.12041 -0.00000 0.00324 0.00018 0.00342 0.12383 D11 -0.01013 -0.00001 -0.00367 -0.00072 -0.00439 -0.01452 D12 -3.00868 -0.00000 0.00267 0.00009 0.00277 -3.00591 D13 -1.07111 0.00000 0.00002 0.00001 0.00003 -1.07108 D14 3.05653 0.00000 0.00008 0.00001 0.00009 3.05662 D15 0.97864 -0.00000 0.00004 -0.00000 0.00003 0.97867 D16 0.92420 -0.00000 -0.00004 0.00001 -0.00003 0.92417 D17 -1.23135 -0.00000 0.00002 0.00002 0.00003 -1.23132 D18 2.97395 -0.00000 -0.00002 -0.00000 -0.00003 2.97392 D19 3.05402 0.00000 0.00006 0.00002 0.00008 3.05410 D20 0.89847 0.00000 0.00011 0.00003 0.00014 0.89861 D21 -1.17941 0.00000 0.00007 0.00001 0.00008 -1.17934 D22 1.04148 0.00000 -0.00008 0.00003 -0.00004 1.04144 D23 -0.96617 0.00000 -0.00003 0.00002 -0.00001 -0.96618 D24 -3.07393 0.00000 -0.00006 0.00003 -0.00003 -3.07395 D25 -1.02697 0.00000 0.00002 0.00002 0.00004 -1.02693 D26 0.95490 -0.00000 -0.00006 0.00003 -0.00003 0.95488 D27 3.09029 -0.00000 -0.00008 0.00001 -0.00007 3.09022 D28 2.80992 0.00000 -0.00154 0.00054 -0.00099 2.80893 D29 0.71625 0.00000 -0.00149 0.00055 -0.00095 0.71530 D30 -1.36195 0.00000 -0.00147 0.00056 -0.00091 -1.36286 D31 1.21629 0.00000 -0.00020 0.00049 0.00029 1.21658 D32 -3.02560 -0.00000 -0.00022 0.00049 0.00027 -3.02533 D33 -0.93233 0.00000 -0.00028 0.00054 0.00026 -0.93208 D34 -0.95051 0.00001 -0.00016 0.00057 0.00041 -0.95010 D35 1.09078 0.00000 -0.00017 0.00057 0.00040 1.09118 D36 -3.09914 0.00001 -0.00024 0.00062 0.00038 -3.09875 D37 -3.03126 0.00000 -0.00015 0.00052 0.00037 -3.03089 D38 -0.98996 0.00000 -0.00016 0.00052 0.00036 -0.98961 D39 1.10330 0.00001 -0.00023 0.00057 0.00035 1.10365 D40 -1.59097 -0.00000 -0.00067 -0.00008 -0.00075 -1.59173 D41 0.56723 -0.00001 -0.00071 -0.00016 -0.00087 0.56636 D42 2.64075 0.00000 -0.00070 -0.00011 -0.00082 2.63994 D43 1.10536 -0.00000 0.00001 -0.00002 -0.00002 1.10534 D44 -3.03338 -0.00000 0.00002 -0.00006 -0.00004 -3.03342 D45 -0.94847 -0.00000 0.00004 -0.00007 -0.00002 -0.94849 D46 -1.00613 0.00000 0.00001 -0.00000 0.00001 -1.00612 D47 1.13831 -0.00000 0.00003 -0.00004 -0.00001 1.13830 D48 -3.05996 -0.00000 0.00005 -0.00004 0.00001 -3.05995 D49 -3.11868 0.00000 0.00010 -0.00000 0.00010 -3.11858 D50 -0.97424 -0.00000 0.00012 -0.00004 0.00008 -0.97416 D51 1.11068 -0.00000 0.00014 -0.00005 0.00009 1.11077 D52 -1.10631 0.00000 -0.00003 0.00001 -0.00002 -1.10632 D53 2.99788 -0.00000 -0.00002 -0.00001 -0.00003 2.99785 D54 0.94932 0.00000 -0.00001 0.00002 0.00001 0.94933 D55 0.94294 -0.00000 -0.00004 0.00001 -0.00003 0.94291 D56 -1.23605 -0.00000 -0.00003 -0.00002 -0.00004 -1.23610 D57 2.99857 -0.00000 -0.00002 0.00001 -0.00001 2.99857 D58 3.10392 -0.00000 -0.00010 0.00000 -0.00010 3.10382 D59 0.92492 -0.00000 -0.00009 -0.00002 -0.00011 0.92481 D60 -1.12364 -0.00000 -0.00008 0.00001 -0.00008 -1.12371 D61 1.09952 -0.00000 0.00005 -0.00002 0.00002 1.09954 D62 -3.04982 -0.00000 0.00006 -0.00005 0.00000 -3.04981 D63 -0.92961 -0.00000 0.00001 -0.00001 -0.00000 -0.92961 D64 -0.95126 0.00000 0.00004 -0.00001 0.00004 -0.95122 D65 1.18259 -0.00000 0.00005 -0.00004 0.00001 1.18261 D66 -2.98038 0.00000 0.00001 0.00000 0.00001 -2.98037 D67 -3.08667 0.00000 0.00003 -0.00001 0.00001 -3.08666 D68 -0.95282 -0.00000 0.00004 -0.00005 -0.00001 -0.95283 D69 1.16739 0.00000 -0.00001 -0.00000 -0.00001 1.16738 D70 -2.66515 0.00000 0.00051 0.00004 0.00055 -2.66460 D71 0.72234 0.00000 -0.00055 0.00024 -0.00031 0.72204 D72 -0.62261 0.00000 0.00058 0.00004 0.00062 -0.62200 D73 2.76488 0.00000 -0.00048 0.00024 -0.00024 2.76464 D74 1.55117 0.00000 0.00056 0.00003 0.00058 1.55175 D75 -1.34452 0.00000 -0.00050 0.00023 -0.00027 -1.34480 D76 -1.12752 -0.00000 0.00001 -0.00001 0.00001 -1.12751 D77 0.98999 0.00000 -0.00002 0.00002 0.00000 0.99000 D78 3.05396 -0.00000 -0.00001 0.00001 0.00000 3.05396 D79 3.07356 0.00000 0.00004 0.00003 0.00007 3.07363 D80 -1.09211 0.00001 0.00001 0.00006 0.00007 -1.09204 D81 0.97185 0.00000 0.00002 0.00005 0.00007 0.97192 D82 0.92911 -0.00000 0.00003 0.00001 0.00004 0.92915 D83 3.04663 0.00000 -0.00000 0.00004 0.00003 3.04666 D84 -1.17260 -0.00000 0.00001 0.00002 0.00003 -1.17256 D85 2.96837 0.00001 0.00046 0.00029 0.00074 2.96912 D86 -1.23338 0.00000 0.00045 0.00026 0.00070 -1.23268 D87 0.89695 0.00001 0.00042 0.00030 0.00072 0.89767 D88 -3.09396 0.00000 -0.00001 0.00003 0.00003 -3.09394 D89 1.09420 -0.00000 -0.00002 0.00001 -0.00000 1.09419 D90 -0.96823 -0.00000 -0.00000 0.00001 0.00001 -0.96822 D91 1.03631 0.00000 -0.00003 0.00004 0.00001 1.03632 D92 -1.05871 0.00000 -0.00005 0.00002 -0.00002 -1.05874 D93 -3.12114 -0.00000 -0.00003 0.00002 -0.00001 -3.12115 D94 -1.01300 0.00000 -0.00000 0.00005 0.00004 -1.01296 D95 -3.10802 0.00000 -0.00002 0.00003 0.00001 -3.10802 D96 1.11274 -0.00000 0.00000 0.00002 0.00002 1.11276 D97 -1.04081 -0.00000 0.00005 -0.00004 0.00001 -1.04080 D98 1.08153 0.00000 0.00006 -0.00003 0.00003 1.08157 D99 -3.11751 -0.00000 0.00005 -0.00004 0.00000 -3.11751 D100 3.07766 0.00000 0.00007 0.00001 0.00008 3.07773 D101 -1.07742 0.00000 0.00009 0.00001 0.00011 -1.07731 D102 0.97475 0.00000 0.00010 0.00003 0.00013 0.97488 D103 -1.09483 0.00000 0.00002 -0.00000 0.00001 -1.09482 D104 1.03327 0.00000 0.00004 0.00000 0.00004 1.03332 D105 3.08544 0.00000 0.00005 0.00002 0.00007 3.08551 D106 0.98914 -0.00000 0.00011 -0.00004 0.00007 0.98921 D107 3.11724 -0.00000 0.00014 -0.00003 0.00010 3.11735 D108 -1.11377 -0.00000 0.00014 -0.00002 0.00013 -1.11365 D109 0.70018 -0.00001 0.00103 -0.00063 0.00040 0.70058 D110 -1.45623 -0.00001 0.00106 -0.00060 0.00046 -1.45577 D111 2.80668 -0.00001 0.00103 -0.00058 0.00045 2.80713 D112 1.12982 -0.00000 0.00001 0.00000 0.00001 1.12983 D113 -2.97970 0.00000 -0.00004 0.00002 -0.00001 -2.97971 D114 -0.92479 -0.00000 -0.00001 -0.00001 -0.00002 -0.92481 D115 -0.97357 -0.00000 -0.00003 0.00000 -0.00003 -0.97360 D116 1.20009 0.00000 -0.00008 0.00003 -0.00005 1.20005 D117 -3.02818 -0.00000 -0.00005 -0.00001 -0.00006 -3.02824 D118 -3.04605 -0.00000 -0.00004 -0.00001 -0.00004 -3.04609 D119 -0.87238 0.00000 -0.00008 0.00002 -0.00006 -0.87245 D120 1.18253 -0.00000 -0.00005 -0.00002 -0.00007 1.18245 D121 -1.04327 -0.00000 0.00002 -0.00004 -0.00002 -1.04328 D122 1.07038 -0.00000 0.00003 -0.00004 -0.00001 1.07037 D123 -3.12071 -0.00000 0.00003 -0.00004 -0.00001 -3.12073 D124 -0.79385 0.00000 -0.00025 0.00003 -0.00023 -0.79408 D125 -2.84938 0.00000 -0.00019 0.00004 -0.00015 -2.84954 D126 1.28849 -0.00000 -0.00032 0.00002 -0.00030 1.28819 D127 -2.92802 0.00000 -0.00023 -0.00000 -0.00023 -2.92825 D128 1.29963 -0.00000 -0.00017 0.00001 -0.00016 1.29948 D129 -0.84568 -0.00000 -0.00030 -0.00001 -0.00031 -0.84599 D130 1.27717 0.00000 -0.00026 0.00002 -0.00024 1.27693 D131 -0.77836 0.00000 -0.00019 0.00003 -0.00017 -0.77853 D132 -2.92367 -0.00000 -0.00032 0.00001 -0.00032 -2.92399 D133 0.36141 0.00000 0.00024 -0.00003 0.00021 0.36162 D134 -2.89265 0.00001 0.00158 0.00043 0.00200 -2.89065 D135 2.43424 -0.00001 0.00024 -0.00006 0.00019 2.43443 D136 -0.81982 0.00001 0.00158 0.00040 0.00198 -0.81784 D137 -1.74459 -0.00000 0.00029 -0.00006 0.00023 -1.74436 D138 1.28453 0.00001 0.00162 0.00040 0.00202 1.28655 D139 -2.34296 -0.00001 -0.00021 -0.00012 -0.00033 -2.34329 D140 1.87675 -0.00000 -0.00012 -0.00010 -0.00022 1.87653 D141 -0.20052 -0.00000 -0.00011 -0.00008 -0.00019 -0.20072 D142 -0.52881 -0.00000 -0.00006 -0.00008 -0.00014 -0.52895 D143 -2.66778 -0.00000 -0.00008 -0.00007 -0.00015 -2.66793 D144 1.51125 -0.00000 -0.00002 -0.00009 -0.00010 1.51114 D145 -2.84929 0.00001 0.00099 -0.00035 0.00065 -2.84865 D146 1.39947 0.00000 0.00124 -0.00046 0.00078 1.40025 D147 -0.73746 -0.00001 0.00122 -0.00047 0.00076 -0.73671 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004213 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.352935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093650 -0.143701 0.666019 2 6 0 0.739383 1.294803 -1.417239 3 6 0 3.343359 -0.782237 -0.291831 4 6 0 -0.759755 0.512822 0.452245 5 6 0 0.318601 0.912561 1.463482 6 6 0 1.681541 0.832132 0.752173 7 6 0 1.971635 -0.630655 0.359224 8 6 0 0.863320 -1.011572 -0.629557 9 6 0 -0.498132 -0.941963 0.064898 10 6 0 -1.616986 -1.519109 -0.781648 11 6 0 -0.635759 1.467487 -0.735456 12 7 0 -2.900433 -1.150474 -0.178592 13 7 0 -2.075991 0.602696 1.068638 14 7 0 -4.322975 0.106965 1.121734 15 8 0 1.732645 1.636329 -0.402986 16 8 0 0.917532 -0.138166 -1.730974 17 8 0 0.867998 1.991384 -2.478388 18 8 0 0.006384 2.206301 1.939479 19 8 0 1.904917 -1.483734 1.486147 20 8 0 -1.527591 -2.915168 -0.786859 21 8 0 -1.661171 1.264967 -1.678248 22 8 0 4.371602 -0.578421 0.665085 23 1 0 3.444659 -0.107330 -1.137847 24 1 0 3.441932 -1.809111 -0.647279 25 1 0 0.312491 0.197438 2.288285 26 1 0 2.450082 1.201281 1.436306 27 1 0 1.030196 -2.023700 -1.002565 28 1 0 -0.457872 -1.543037 0.975202 29 1 0 -1.581203 -1.120600 -1.793617 30 1 0 -0.670104 2.492702 -0.359751 31 1 0 -3.706536 -1.651716 -0.509924 32 1 0 -2.248275 1.397897 1.661981 33 1 0 -4.485185 0.848133 1.777135 34 1 0 -5.084365 -0.513825 0.921544 35 1 0 0.575702 2.411478 2.680698 36 1 0 2.762677 -1.427571 1.917681 37 1 0 -1.633435 -3.237492 -1.681014 38 1 0 -1.262645 1.557104 -2.508983 39 1 0 4.612459 0.347937 0.664017 40 1 0 2.721025 2.113504 -2.801556 41 6 0 3.756028 2.191137 -3.164891 42 17 0 3.835067 3.543562 -4.305942 43 17 0 4.173090 0.671044 -3.975857 44 17 0 4.847390 2.477202 -1.796254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593626 0.000000 3 C 6.539134 3.515868 0.000000 4 C 2.433884 2.520689 4.366505 0.000000 5 C 3.659930 2.936276 3.886209 1.531418 0.000000 6 C 4.874640 2.409995 2.541214 2.480290 1.539492 7 C 5.097877 2.895109 1.525934 2.962547 2.516629 8 C 4.253155 2.440322 2.513412 2.475570 2.894792 9 C 2.781237 2.954877 3.861324 1.528033 2.462184 10 C 2.483550 3.724856 5.038643 2.527070 3.834074 11 C 3.255962 1.544559 4.592542 1.528853 2.460503 12 N 1.328267 4.556521 6.255665 2.783346 4.161093 13 N 1.324704 3.819021 5.756584 1.456192 2.446628 14 N 1.334823 5.786606 7.846115 3.648216 4.723347 15 O 5.253989 1.460109 2.907957 2.864566 2.450931 16 O 4.672813 1.477691 2.893199 2.829049 3.415742 17 O 5.490040 1.275854 4.312936 3.663922 4.123594 18 O 4.093217 3.554669 5.004548 2.380484 1.413441 19 O 5.239653 4.184303 2.392158 3.486498 2.873872 20 O 3.499203 4.822904 5.340468 3.725060 4.808739 21 O 3.087383 2.414886 5.581981 2.432544 3.730168 22 O 7.477898 4.586726 1.419335 5.250422 4.391729 23 H 6.782680 3.059830 1.086971 4.537629 4.192771 24 H 6.871111 4.186992 1.091114 4.924886 4.649517 25 H 3.788128 3.888104 4.099136 2.149470 1.091668 26 H 5.756325 3.328357 2.778263 3.427157 2.151118 27 H 4.829562 3.356932 2.719759 3.428460 3.899921 28 H 3.000177 3.900068 4.078424 2.142703 2.621315 29 H 3.048219 3.370601 5.159569 2.895987 4.283887 30 H 3.725104 2.130703 5.180514 2.141798 2.607406 31 H 2.008128 5.410304 7.106657 3.780809 5.164453 32 H 2.020673 4.291657 6.311635 2.112466 2.619887 33 H 2.038304 6.140004 8.259832 3.968199 4.814446 34 H 2.040890 6.531238 8.518852 4.469508 5.614295 35 H 4.904286 4.250510 5.166785 3.217817 1.947940 36 H 6.124666 4.756756 2.373940 4.280205 3.414092 37 H 4.148775 5.122650 5.720715 4.402155 5.560687 38 H 4.040539 2.295392 5.621704 3.179983 4.323916 39 H 7.721776 4.497655 1.949757 5.378913 4.403994 40 H 7.136491 2.552158 3.882182 5.026453 5.040283 41 C 8.188127 3.599701 4.155205 6.024342 5.905294 42 Cl 9.291040 4.794245 5.921774 7.275858 7.250790 43 Cl 8.661197 4.327349 4.046298 6.630692 6.670968 44 Cl 8.717341 4.291555 3.892216 6.352527 5.795162 6 7 8 9 10 6 C 0.000000 7 C 1.542177 0.000000 8 C 2.444976 1.533344 0.000000 9 C 2.893222 2.506649 1.529924 0.000000 10 C 4.331422 3.868997 2.536266 1.517093 0.000000 11 C 2.826056 3.521225 2.898998 2.542628 3.143994 12 N 5.078536 4.929148 3.793218 2.423595 1.465197 13 N 3.777808 4.290419 3.758893 2.425510 2.852419 14 N 6.059427 6.383387 5.587111 4.104458 3.686375 15 O 1.408452 2.403601 2.796147 3.441347 4.617380 16 O 2.773303 2.392197 1.406733 2.423912 3.038421 17 O 3.527356 4.018102 3.526464 4.115718 4.623596 18 O 2.470665 3.795753 4.205828 3.698670 4.890659 19 O 2.439641 1.414974 2.405008 2.843960 4.189026 20 O 5.168114 4.333253 3.060209 2.383026 1.398928 21 O 4.155480 4.576238 3.557448 3.043313 2.925222 22 O 3.038696 2.419942 3.764539 4.920030 6.232264 23 H 2.750155 2.164461 2.781964 4.205807 5.266902 24 H 3.468949 2.136254 2.699189 4.096737 5.069005 25 H 2.153316 2.675775 3.206075 2.626555 4.011720 26 H 1.093145 2.178304 3.417941 3.894383 5.372233 27 H 3.414547 2.163642 1.091506 2.155324 2.703884 28 H 3.204412 2.667278 2.145520 1.091588 2.104908 29 H 4.575992 4.182992 2.709726 2.158479 1.088197 30 H 3.086115 4.153441 3.834596 3.465087 4.143575 31 H 6.065786 5.834347 4.616025 3.335869 2.111312 32 H 4.073241 4.860025 4.553978 3.329957 3.857300 33 H 6.251345 6.774054 6.152819 4.693910 4.514174 34 H 6.900563 7.079335 6.166735 4.685154 3.991763 35 H 2.726980 4.073383 4.770512 4.386467 5.678489 36 H 2.762883 1.920836 3.204533 3.781732 5.145503 37 H 5.785439 4.894354 3.506290 3.099448 1.939580 38 H 4.452971 4.844943 3.827541 3.668062 3.545748 39 H 2.971951 2.832754 4.192569 5.304802 6.661966 40 H 3.918091 4.252355 4.234944 5.283504 6.007849 41 C 4.636139 4.854478 5.005299 6.192393 6.950903 42 Cl 6.129768 6.531481 6.564780 7.615825 8.232629 43 Cl 5.346778 5.033264 4.998349 6.383558 6.965969 44 Cl 4.384442 4.751298 5.422687 6.612804 7.667339 11 12 13 14 15 11 C 0.000000 12 N 3.506076 0.000000 13 N 2.465134 2.304103 0.000000 14 N 4.346923 2.301223 2.301632 0.000000 15 O 2.397578 5.411287 4.211862 6.429173 0.000000 16 O 2.445791 4.243997 4.165079 5.971679 2.361524 17 O 2.360840 5.418616 4.814241 6.592277 2.276175 18 O 2.848415 4.919731 2.768791 4.880500 2.965128 19 O 4.483331 5.096450 4.513882 6.438149 3.651478 20 O 4.472770 2.317073 4.014845 4.537642 5.611829 21 O 1.407601 3.101467 2.855882 4.033122 3.644474 22 O 5.587568 7.343128 6.567294 8.733496 3.606936 23 H 4.392241 6.501424 5.987511 8.092452 2.551737 24 H 5.231772 6.393674 6.261682 8.191126 3.853881 25 H 3.413973 4.269102 2.712309 4.780855 3.366033 26 H 3.782834 6.063551 4.580264 6.868100 2.021628 27 H 3.877517 4.109903 4.564672 6.140751 3.774750 28 H 3.467168 2.729734 2.689091 4.205117 4.099529 29 H 2.951570 2.085561 3.377435 4.186109 4.529470 30 H 1.092428 4.275502 2.754803 4.607603 2.551166 31 H 4.382917 1.005398 3.198891 2.476946 6.356678 32 H 2.890113 3.210484 1.007016 2.502549 4.490953 33 H 4.638404 3.214146 2.523178 1.002592 6.635932 34 H 5.144058 2.526892 3.212253 1.002581 7.269743 35 H 3.745512 5.739909 3.591923 5.633666 3.383560 36 H 5.193252 6.044994 5.315596 7.293477 3.979189 37 H 4.901660 2.866740 4.743784 5.125858 6.059537 38 H 1.883193 3.929892 3.791015 4.964940 3.662412 39 H 5.545783 7.707059 6.705518 8.950394 3.330432 40 H 3.994259 7.009585 6.346047 8.308812 2.637751 41 C 5.070859 8.024513 7.379590 9.380257 3.468431 42 Cl 6.086604 9.188904 8.513249 10.383811 4.826053 43 Cl 5.853166 8.232368 8.031352 9.924049 4.433165 44 Cl 5.675362 8.706642 7.723638 9.911018 3.514242 16 17 18 19 20 16 O 0.000000 17 O 2.257447 0.000000 18 O 4.449601 4.506230 0.000000 19 O 3.624273 5.373005 4.174481 0.000000 20 O 3.818601 5.716150 6.001287 4.358631 0.000000 21 O 2.936199 2.750382 4.093263 5.503247 4.276207 22 O 4.226763 5.362887 5.332343 2.752866 6.509147 23 H 2.595983 3.583411 5.161837 3.339258 5.721050 24 H 3.215439 4.941848 5.883693 2.649490 5.093035 25 H 4.078376 5.123280 2.061771 2.450629 4.746654 26 H 3.764903 4.295589 2.689778 2.740254 6.140806 27 H 2.024478 4.280801 5.253258 2.692654 2.717263 28 H 3.344965 5.116380 3.899090 2.418130 2.476267 29 H 2.685661 4.018948 5.246400 4.800182 2.058375 30 H 3.364864 2.665652 2.413736 5.084301 5.492064 31 H 5.016353 6.170364 5.888093 5.958264 2.533931 32 H 4.888146 5.215941 2.411227 5.058035 5.011859 33 H 6.516822 6.933474 4.695229 6.808501 5.429904 34 H 6.572650 7.298372 5.860973 7.078810 4.619062 35 H 5.106896 5.184407 0.956883 4.285609 6.694846 36 H 4.287168 5.882557 4.560992 0.961836 5.285251 37 H 4.014442 5.850993 6.740316 5.062263 0.956352 38 H 2.869218 2.174667 4.671264 5.936431 4.799700 39 H 4.429985 5.157190 5.127986 3.370712 7.103035 40 H 3.077134 1.884957 5.464000 5.656019 6.884568 41 C 3.941933 2.975215 6.333613 6.209947 7.723083 42 Cl 5.357014 3.814802 7.446634 7.908697 9.102595 43 Cl 4.036456 3.861262 7.396597 6.294535 7.451737 44 Cl 4.721038 4.066557 6.120819 5.926324 8.410524 21 22 23 24 25 21 O 0.000000 22 O 6.729311 0.000000 23 H 5.314577 2.081277 0.000000 24 H 6.046033 2.025138 1.771080 0.000000 25 H 4.557230 4.439945 4.652068 4.736789 0.000000 26 H 5.158188 2.730267 3.054163 3.793093 2.510550 27 H 4.302944 4.004357 3.085515 2.447191 4.034630 28 H 4.046432 4.934620 4.664331 4.232223 2.312336 29 H 2.389693 6.463362 5.168756 5.198079 4.688840 30 H 2.056206 5.991735 4.929187 5.957946 3.639482 31 H 3.749072 8.233402 7.342956 7.151520 5.234684 32 H 3.394038 6.980144 6.520295 6.927918 2.896702 33 H 4.482018 9.039601 8.502498 8.705052 4.868509 34 H 4.652019 9.459664 8.783540 8.765655 5.612480 35 H 5.031749 5.235556 5.399685 6.091312 2.263900 36 H 6.304831 2.208776 3.397703 2.680668 2.963344 37 H 4.502545 6.973902 5.989991 5.372917 5.598277 38 H 0.966585 6.810280 5.177748 6.077039 5.229103 39 H 6.759110 0.957159 2.194934 2.782532 4.598980 40 H 4.602768 4.689186 2.867695 4.532938 5.948010 41 C 5.693324 4.766351 3.080391 4.736984 6.750549 42 Cl 6.504260 6.479948 4.849563 6.495497 8.190782 43 Cl 6.298440 4.810292 3.031629 4.214877 7.373465 44 Cl 6.621540 3.952391 3.013463 4.654883 6.515066 26 27 28 29 30 26 H 0.000000 27 H 4.285402 0.000000 28 H 4.024934 2.521298 0.000000 29 H 5.663461 2.874153 3.017728 0.000000 30 H 3.824808 4.868482 4.256094 3.992747 0.000000 31 H 7.059132 4.776788 3.573685 2.539093 5.139909 32 H 4.707882 5.436497 3.510883 4.327698 2.788660 33 H 6.952612 6.811284 4.751846 5.005926 4.671802 34 H 7.744318 6.585573 4.739894 4.473524 5.492414 35 H 2.554680 5.783061 4.428904 6.094859 3.286786 36 H 2.690780 3.447418 3.357608 5.721648 5.686759 37 H 6.789367 3.004749 3.362827 2.120528 5.958932 38 H 5.429205 4.510939 4.732661 2.789862 2.417777 39 H 2.449592 4.608119 5.420413 6.823343 5.792546 40 H 4.343390 4.817855 6.143255 5.475814 4.195946 41 C 4.884294 5.465406 6.988661 6.429154 5.248847 42 Cl 6.354360 7.055070 8.496664 7.576422 6.080567 43 Cl 5.704508 5.097047 7.131686 6.409684 6.312780 44 Cl 4.221908 5.954748 7.210346 7.366885 5.701449 31 32 33 34 35 31 H 0.000000 32 H 4.017938 0.000000 33 H 3.476517 2.306354 0.000000 34 H 2.289609 3.499475 1.716385 0.000000 35 H 6.710229 3.168593 5.373366 6.609719 0.000000 36 H 6.913336 5.758324 7.598032 7.962618 4.483676 37 H 2.860749 5.748084 6.064948 5.108873 7.470990 38 H 4.501707 4.288793 5.409086 5.537400 5.571558 39 H 8.636111 7.011991 9.179126 9.738446 4.961916 40 H 7.793715 6.717827 8.631051 9.038166 5.894600 41 C 8.803762 7.744648 9.702828 10.107834 6.658373 42 Cl 9.913448 8.787892 10.653439 11.106091 7.792189 43 Cl 8.916076 8.575982 10.396827 10.539873 7.764021 44 Cl 9.585001 7.966979 10.125213 10.722519 6.188273 36 37 38 39 40 36 H 0.000000 37 H 5.962568 0.000000 38 H 6.686319 4.879669 0.000000 39 H 2.854084 7.574012 6.785784 0.000000 40 H 5.900182 6.989285 4.032966 4.324921 0.000000 41 C 6.317779 7.792189 5.100911 4.334904 1.099668 42 Cl 8.037143 9.098212 5.758624 5.959602 2.355702 43 Cl 6.413052 7.366050 5.699478 4.671816 2.359696 44 Cl 5.778113 8.641302 6.219895 3.262191 2.379987 41 42 43 44 41 C 0.000000 42 Cl 1.771242 0.000000 43 Cl 1.772650 2.911113 0.000000 44 Cl 1.773718 2.908687 2.909906 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405271 -0.938426 0.235759 2 6 0 -0.187943 -0.888780 0.199550 3 6 0 -1.157830 2.373758 -0.681642 4 6 0 2.160439 -0.112960 0.686454 5 6 0 1.597738 0.935236 1.650765 6 6 0 0.170309 1.279647 1.188315 7 6 0 0.226294 1.948529 -0.200127 8 6 0 0.817938 0.888302 -1.136622 9 6 0 2.239971 0.539463 -0.693003 10 6 0 2.968945 -0.332775 -1.697677 11 6 0 1.206157 -1.307044 0.716464 12 7 0 4.187495 -0.852494 -1.071712 13 7 0 3.502845 -0.497472 1.099487 14 7 0 5.550172 -1.461717 0.679740 15 8 0 -0.659835 0.144054 1.117423 16 8 0 -0.012786 -0.246825 -1.119838 17 8 0 -1.004500 -1.864371 0.103319 18 8 0 1.652875 0.395508 2.955935 19 8 0 1.072398 3.082569 -0.185568 20 8 0 3.346248 0.439632 -2.801320 21 8 0 1.692075 -2.383965 -0.048694 22 8 0 -1.640079 3.460710 0.093267 23 1 0 -1.846670 1.533109 -0.663956 24 1 0 -1.067731 2.733158 -1.707919 25 1 0 2.211101 1.836312 1.590884 26 1 0 -0.274779 1.959269 1.919735 27 1 0 0.838641 1.266882 -2.160162 28 1 0 2.816803 1.462393 -0.609164 29 1 0 2.348608 -1.173541 -2.001761 30 1 0 1.072605 -1.616590 1.755572 31 1 0 4.867416 -1.256581 -1.692395 32 1 0 3.657537 -0.623992 2.086474 33 1 0 5.742359 -1.514433 1.662327 34 1 0 6.291658 -1.693955 0.046152 35 1 0 1.452186 1.085862 3.587410 36 1 0 0.539996 3.811646 0.146281 37 1 0 3.131253 -0.029472 -3.606507 38 1 0 0.888308 -2.849572 -0.316006 39 1 0 -2.141248 3.113079 0.830921 40 1 0 -2.727007 -1.100576 0.051857 41 6 0 -3.775486 -0.796943 -0.081433 42 17 0 -4.800540 -2.192824 0.290162 43 17 0 -3.996581 -0.297262 -1.767767 44 17 0 -4.149151 0.548453 1.012349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022944 0.1074710 0.1006732 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.4804918683 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.4346933689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000228 0.000037 0.000001 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1274 335. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1274 335. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074264 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012249 -0.000021910 -0.000006646 2 6 0.000007679 -0.000000220 0.000032726 3 6 0.000020376 -0.000002609 -0.000009904 4 6 -0.000001045 0.000008977 -0.000002705 5 6 0.000008634 -0.000005273 -0.000005226 6 6 -0.000004127 -0.000007203 -0.000000807 7 6 -0.000011871 -0.000011556 0.000000500 8 6 0.000001216 0.000005822 -0.000003280 9 6 0.000006370 0.000000329 -0.000012708 10 6 -0.000002916 0.000002966 0.000002711 11 6 -0.000003749 -0.000009224 -0.000011328 12 7 -0.000002263 0.000030751 -0.000017159 13 7 0.000008735 -0.000005496 0.000018187 14 7 -0.000000069 0.000004342 -0.000020291 15 8 -0.000019807 0.000005542 -0.000000383 16 8 0.000006187 -0.000006336 -0.000000267 17 8 0.000004251 0.000015154 -0.000016556 18 8 -0.000011845 -0.000002959 0.000004134 19 8 -0.000015394 0.000023339 0.000019230 20 8 0.000015314 -0.000007261 -0.000001674 21 8 -0.000003654 -0.000008485 0.000011003 22 8 -0.000010737 0.000000713 0.000003375 23 1 -0.000000853 0.000005788 0.000008926 24 1 -0.000000632 -0.000000513 0.000002138 25 1 -0.000010170 -0.000002673 0.000001738 26 1 0.000002486 -0.000003645 0.000001495 27 1 -0.000001070 -0.000002172 0.000000835 28 1 -0.000002500 -0.000004980 0.000000687 29 1 -0.000000486 0.000001537 -0.000003082 30 1 0.000003367 0.000004612 0.000004590 31 1 0.000007197 -0.000012275 0.000009802 32 1 -0.000003802 0.000009733 -0.000012663 33 1 -0.000000829 -0.000010761 0.000006035 34 1 -0.000004652 0.000003898 -0.000006726 35 1 0.000004074 0.000002993 -0.000004672 36 1 0.000010478 -0.000010752 -0.000009340 37 1 -0.000006042 0.000000023 -0.000001478 38 1 0.000011029 0.000009801 -0.000008601 39 1 0.000003423 -0.000001281 0.000004477 40 1 0.000000599 -0.000016813 -0.000008451 41 6 0.000008634 0.000038598 0.000010671 42 17 0.000001865 -0.000011781 0.000024924 43 17 -0.000000305 -0.000011410 0.000004281 44 17 -0.000000845 0.000002671 -0.000008519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038598 RMS 0.000010066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023688 RMS 0.000004735 Search for a local minimum. Step number 45 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -8.12D-08 DEPred=-1.35D-07 R= 6.00D-01 Trust test= 6.00D-01 RLast= 9.31D-03 DXMaxT set to 1.01D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00066 0.00171 0.00239 0.00339 0.00909 Eigenvalues --- 0.01014 0.01100 0.01146 0.01167 0.01340 Eigenvalues --- 0.01357 0.01470 0.01530 0.01694 0.01725 Eigenvalues --- 0.01826 0.01972 0.02119 0.02331 0.02484 Eigenvalues --- 0.02677 0.03022 0.03202 0.03312 0.03623 Eigenvalues --- 0.03904 0.04295 0.04643 0.04841 0.04979 Eigenvalues --- 0.05159 0.05194 0.05414 0.05523 0.05623 Eigenvalues --- 0.05720 0.05791 0.05974 0.06102 0.06136 Eigenvalues --- 0.06354 0.06560 0.06686 0.06876 0.07283 Eigenvalues --- 0.07690 0.07874 0.08055 0.08855 0.09088 Eigenvalues --- 0.09939 0.10331 0.11140 0.11554 0.11955 Eigenvalues --- 0.12519 0.12928 0.13757 0.14064 0.14424 Eigenvalues --- 0.14676 0.15497 0.15656 0.15935 0.16003 Eigenvalues --- 0.16017 0.16042 0.16094 0.16153 0.16313 Eigenvalues --- 0.16678 0.17364 0.18140 0.19805 0.21692 Eigenvalues --- 0.22290 0.22582 0.22883 0.23502 0.25102 Eigenvalues --- 0.25166 0.25866 0.26364 0.26900 0.27155 Eigenvalues --- 0.27340 0.28560 0.29310 0.29484 0.29811 Eigenvalues --- 0.30000 0.30704 0.32028 0.32936 0.34189 Eigenvalues --- 0.34205 0.34432 0.34578 0.34619 0.34684 Eigenvalues --- 0.34794 0.35299 0.35321 0.35676 0.36996 Eigenvalues --- 0.39280 0.39404 0.43181 0.43410 0.43854 Eigenvalues --- 0.44730 0.45313 0.45914 0.46465 0.46809 Eigenvalues --- 0.47294 0.47306 0.54001 0.55126 0.55298 Eigenvalues --- 0.56171 0.56292 0.56307 0.58340 0.59338 Eigenvalues --- 0.74516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.80732315D-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: 1.88448 -0.76760 -0.44046 0.32358 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045640 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51006 -0.00001 -0.00008 0.00000 -0.00008 2.50998 R2 2.50333 0.00001 -0.00000 0.00001 0.00001 2.50334 R3 2.52245 -0.00000 0.00009 -0.00003 0.00006 2.52251 R4 2.91879 -0.00001 -0.00005 0.00001 -0.00004 2.91875 R5 2.75921 -0.00001 0.00007 -0.00006 0.00001 2.75921 R6 2.79243 0.00001 0.00009 -0.00002 0.00007 2.79250 R7 2.41101 0.00002 -0.00004 0.00003 -0.00001 2.41101 R8 2.88360 0.00001 0.00000 0.00002 0.00002 2.88362 R9 2.68216 -0.00000 0.00001 -0.00001 0.00000 2.68216 R10 2.05408 -0.00000 -0.00001 -0.00000 -0.00001 2.05407 R11 2.06191 0.00000 0.00001 -0.00000 0.00000 2.06191 R12 2.89396 -0.00000 -0.00001 0.00001 0.00000 2.89397 R13 2.88756 0.00000 0.00002 -0.00001 0.00002 2.88758 R14 2.88911 -0.00000 0.00001 -0.00001 -0.00000 2.88911 R15 2.75180 0.00000 -0.00002 0.00002 -0.00001 2.75180 R16 2.90922 -0.00000 -0.00000 0.00000 -0.00000 2.90921 R17 2.67102 0.00000 -0.00000 0.00000 0.00000 2.67102 R18 2.06295 0.00000 0.00001 -0.00000 0.00001 2.06296 R19 2.91429 -0.00000 0.00002 -0.00000 0.00001 2.91430 R20 2.66159 -0.00000 -0.00003 0.00001 -0.00002 2.66157 R21 2.06574 0.00000 0.00001 0.00000 0.00001 2.06575 R22 2.89760 -0.00000 0.00000 -0.00002 -0.00001 2.89759 R23 2.67391 -0.00000 -0.00002 0.00001 -0.00001 2.67390 R24 2.89114 -0.00001 -0.00001 -0.00001 -0.00002 2.89112 R25 2.65834 -0.00000 -0.00004 0.00001 -0.00003 2.65831 R26 2.06265 0.00000 0.00001 -0.00000 0.00001 2.06265 R27 2.86689 -0.00001 -0.00002 -0.00000 -0.00002 2.86687 R28 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R29 2.76882 -0.00000 0.00009 -0.00002 0.00007 2.76889 R30 2.64359 0.00001 -0.00006 0.00002 -0.00004 2.64355 R31 2.05639 0.00000 -0.00000 -0.00000 -0.00000 2.05639 R32 2.65998 -0.00001 -0.00002 -0.00000 -0.00002 2.65996 R33 2.06439 0.00001 0.00001 0.00000 0.00001 2.06440 R34 1.89993 -0.00000 -0.00002 0.00000 -0.00002 1.89991 R35 1.90299 0.00000 -0.00000 0.00000 0.00000 1.90299 R36 1.89462 -0.00000 0.00001 -0.00000 0.00001 1.89463 R37 1.89460 -0.00000 0.00001 -0.00001 0.00001 1.89461 R38 3.56205 -0.00000 0.00015 -0.00003 0.00011 3.56217 R39 1.80825 0.00000 0.00000 0.00000 0.00000 1.80825 R40 1.81761 0.00001 0.00000 0.00001 0.00001 1.81762 R41 1.80724 -0.00000 -0.00000 0.00000 0.00000 1.80724 R42 1.82658 0.00001 0.00001 0.00000 0.00001 1.82659 R43 1.80877 -0.00000 -0.00001 -0.00000 -0.00001 1.80876 R44 2.07807 -0.00000 -0.00005 0.00001 -0.00005 2.07803 R45 3.34716 -0.00002 0.00025 -0.00014 0.00011 3.34728 R46 3.34982 0.00001 -0.00015 0.00009 -0.00007 3.34976 R47 3.35184 -0.00001 -0.00027 0.00007 -0.00020 3.35164 A1 2.10433 -0.00000 -0.00002 0.00001 -0.00001 2.10432 A2 2.08679 0.00000 0.00002 -0.00000 0.00002 2.08680 A3 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09200 A4 1.84718 0.00000 -0.00003 0.00002 -0.00000 1.84718 A5 1.88543 0.00000 0.00000 -0.00001 -0.00001 1.88542 A6 1.97778 0.00000 0.00002 0.00001 0.00003 1.97780 A7 1.86742 0.00000 -0.00004 0.00003 -0.00001 1.86741 A8 1.96218 -0.00000 -0.00000 -0.00001 -0.00001 1.96217 A9 1.91847 -0.00000 0.00004 -0.00004 0.00000 1.91847 A10 1.92764 -0.00001 -0.00009 -0.00000 -0.00009 1.92756 A11 1.93283 -0.00000 -0.00003 -0.00000 -0.00003 1.93280 A12 1.88988 0.00000 0.00006 -0.00001 0.00005 1.88992 A13 1.94773 0.00000 -0.00004 0.00004 -0.00000 1.94773 A14 1.86432 0.00000 0.00007 -0.00002 0.00005 1.86437 A15 1.89904 0.00000 0.00004 -0.00000 0.00003 1.89907 A16 1.87061 -0.00000 -0.00001 -0.00001 -0.00002 1.87058 A17 1.86803 -0.00000 0.00001 0.00001 0.00002 1.86805 A18 1.91862 0.00000 0.00004 -0.00002 0.00002 1.91864 A19 1.96458 0.00000 -0.00004 0.00001 -0.00004 1.96454 A20 1.89739 0.00000 0.00008 -0.00000 0.00008 1.89747 A21 1.94293 0.00000 -0.00007 0.00002 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Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-8.465446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093712 -0.143719 0.666019 2 6 0 0.739381 1.294960 -1.417401 3 6 0 3.343306 -0.782107 -0.291892 4 6 0 -0.759853 0.512981 0.452015 5 6 0 0.318474 0.912704 1.463292 6 6 0 1.681442 0.832242 0.752046 7 6 0 1.971536 -0.630552 0.359098 8 6 0 0.863264 -1.011433 -0.629732 9 6 0 -0.498197 -0.941811 0.064686 10 6 0 -1.617046 -1.519027 -0.781796 11 6 0 -0.635791 1.467599 -0.735715 12 7 0 -2.900481 -1.150411 -0.178620 13 7 0 -2.076125 0.602961 1.068308 14 7 0 -4.323049 0.106852 1.121856 15 8 0 1.732568 1.636484 -0.403067 16 8 0 0.917580 -0.138041 -1.731138 17 8 0 0.868083 1.991550 -2.478529 18 8 0 0.006240 2.206471 1.939207 19 8 0 1.904814 -1.483590 1.486043 20 8 0 -1.527581 -2.915059 -0.786907 21 8 0 -1.661149 1.265006 -1.678534 22 8 0 4.371407 -0.579052 0.665341 23 1 0 3.444863 -0.106683 -1.137458 24 1 0 3.441702 -1.808789 -0.647950 25 1 0 0.312285 0.197610 2.288126 26 1 0 2.449996 1.201340 1.436201 27 1 0 1.030113 -2.023581 -1.002706 28 1 0 -0.457946 -1.542881 0.975000 29 1 0 -1.581409 -1.120549 -1.793780 30 1 0 -0.670166 2.492824 -0.360018 31 1 0 -3.706334 -1.652968 -0.508540 32 1 0 -2.248457 1.398317 1.661432 33 1 0 -4.484899 0.846967 1.778542 34 1 0 -5.084269 -0.514292 0.922100 35 1 0 0.576161 2.412073 2.679847 36 1 0 2.762765 -1.427770 1.917257 37 1 0 -1.634181 -3.237520 -1.680923 38 1 0 -1.262661 1.557372 -2.509212 39 1 0 4.612944 0.347126 0.664385 40 1 0 2.721269 2.113169 -2.801330 41 6 0 3.756343 2.190919 -3.164363 42 17 0 3.835262 3.543401 -4.305449 43 17 0 4.173661 0.670899 -3.975258 44 17 0 4.847501 2.477292 -1.795767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593804 0.000000 3 C 6.539139 3.515878 0.000000 4 C 2.433917 2.520696 4.366528 0.000000 5 C 3.659875 2.936268 3.886214 1.531421 0.000000 6 C 4.874628 2.409997 2.541204 2.480296 1.539489 7 C 5.097838 2.895125 1.525945 2.962565 2.516644 8 C 4.253183 2.440332 2.513430 2.475586 2.894797 9 C 2.781233 2.954881 3.861320 1.528041 2.462169 10 C 2.483584 3.724952 5.038665 2.527079 3.834054 11 C 3.256161 1.544538 4.592534 1.528853 2.460520 12 N 1.328226 4.556645 6.255666 2.783318 4.161008 13 N 1.324708 3.818990 5.756629 1.456188 2.446642 14 N 1.334857 5.786849 7.846141 3.648286 4.723316 15 O 5.254050 1.460113 2.907992 2.864539 2.450880 16 O 4.672993 1.477727 2.893164 2.829093 3.415754 17 O 5.490299 1.275851 4.312920 3.663937 4.123582 18 O 4.093178 3.554597 5.004539 2.380451 1.413442 19 O 5.239558 4.184323 2.392151 3.486541 2.873886 20 O 3.499156 4.822956 5.340418 3.725023 4.808647 21 O 3.087665 2.414877 5.581937 2.432512 3.730160 22 O 7.477802 4.587084 1.419337 5.250512 4.391848 23 H 6.782837 3.059838 1.086965 4.537626 4.192536 24 H 6.870999 4.186628 1.091117 4.924795 4.649562 25 H 3.787948 3.888125 4.099198 2.149475 1.091673 26 H 5.756306 3.328364 2.778195 3.427184 2.151146 27 H 4.829541 3.356965 2.719811 3.428461 3.899916 28 H 3.000064 3.900066 4.078395 2.142715 2.621289 29 H 3.048257 3.370817 5.159750 2.896026 4.283945 30 H 3.725277 2.130671 5.180518 2.141779 2.607421 31 H 2.008165 5.411163 7.106529 3.780972 5.164288 32 H 2.020687 4.291511 6.311698 2.112451 2.619964 33 H 2.038274 6.140671 8.259622 3.968272 4.814155 34 H 2.040887 6.531581 8.518775 4.469546 5.614164 35 H 4.904645 4.249944 5.166344 3.217875 1.947952 36 H 6.124762 4.756814 2.373657 4.280454 3.414449 37 H 4.148491 5.123145 5.721349 4.402287 5.560873 38 H 4.040861 2.295449 5.621797 3.180006 4.323930 39 H 7.722272 4.498523 1.949772 5.379550 4.404611 40 H 7.136530 2.551981 3.881601 5.026237 5.039993 41 C 8.188139 3.599539 4.154585 6.024093 5.904910 42 Cl 9.290911 4.793828 5.921206 7.275438 7.250292 43 Cl 8.661396 4.327397 4.045726 6.630629 6.670739 44 Cl 8.717395 4.291588 3.892034 6.352438 5.794954 6 7 8 9 10 6 C 0.000000 7 C 1.542182 0.000000 8 C 2.444966 1.533337 0.000000 9 C 2.893191 2.506620 1.529915 0.000000 10 C 4.331415 3.868973 2.536279 1.517080 0.000000 11 C 2.826072 3.521223 2.898965 2.542604 3.144030 12 N 5.078491 4.929092 3.793230 2.423568 1.465232 13 N 3.777817 4.290465 3.758938 2.425580 2.852450 14 N 6.059445 6.383367 5.587170 4.104486 3.686439 15 O 1.408441 2.403633 2.796163 3.441323 4.617423 16 O 2.773290 2.392170 1.406720 2.423933 3.038536 17 O 3.527345 4.018103 3.526469 4.115735 4.623735 18 O 2.470660 3.795765 4.205810 3.698644 4.890629 19 O 2.439615 1.414967 2.405049 2.843984 4.189015 20 O 5.168024 4.333143 3.060170 2.382970 1.398905 21 O 4.155469 4.576187 3.557362 3.043241 2.925223 22 O 3.038943 2.419879 3.764469 4.919900 6.232120 23 H 2.749811 2.164442 2.782267 4.205985 5.267270 24 H 3.468941 2.136300 2.698972 4.096621 5.068807 25 H 2.153344 2.675840 3.206128 2.626566 4.011681 26 H 1.093150 2.178279 3.417917 3.894354 5.372219 27 H 3.414543 2.163636 1.091509 2.155292 2.703854 28 H 3.204356 2.667221 2.145506 1.091593 2.104854 29 H 4.576114 4.183109 2.709860 2.158516 1.088195 30 H 3.086143 4.153456 3.834576 3.465064 4.143601 31 H 6.065762 5.834067 4.616003 3.335637 2.111334 32 H 4.073270 4.860116 4.554024 3.330046 3.857323 33 H 6.251214 6.773731 6.152746 4.693700 4.514182 34 H 6.900502 7.079186 6.166724 4.685082 3.991791 35 H 2.726523 4.073145 4.770339 4.386554 5.678616 36 H 2.763083 1.920796 3.204464 3.781805 5.145479 37 H 5.785815 4.894810 3.506808 3.099659 1.939572 38 H 4.453018 4.845023 3.827632 3.668143 3.545954 39 H 2.972662 2.833035 4.192912 5.305163 6.662337 40 H 3.917715 4.251871 4.234520 5.283172 6.007690 41 C 4.635675 4.853969 5.004929 6.192081 6.950801 42 Cl 6.129240 6.530954 6.564311 7.615384 8.232373 43 Cl 5.346456 5.032869 4.998151 6.383434 6.966079 44 Cl 4.384230 4.751138 5.422637 6.612718 7.667403 11 12 13 14 15 11 C 0.000000 12 N 3.506160 0.000000 13 N 2.465088 2.304063 0.000000 14 N 4.347192 2.301228 2.301665 0.000000 15 O 2.397561 5.411312 4.211799 6.429281 0.000000 16 O 2.445794 4.244148 4.165123 5.971913 2.361549 17 O 2.360839 5.418817 4.814207 6.592626 2.276169 18 O 2.848393 4.919642 2.768745 4.880493 2.965019 19 O 4.483347 5.096369 4.513987 6.438045 3.651474 20 O 4.472763 2.317078 4.014871 4.537617 5.611813 21 O 1.407591 3.101601 2.855810 4.033512 3.644465 22 O 5.587823 7.342961 6.567358 8.733409 3.607432 23 H 4.392209 6.501702 5.987513 8.092624 2.551454 24 H 5.231479 6.393514 6.261669 8.191048 3.853701 25 H 3.413991 4.268942 2.712336 4.780664 3.366018 26 H 3.782881 6.063496 4.580302 6.868104 2.021623 27 H 3.877481 4.109880 4.564706 6.140754 3.774796 28 H 3.467155 2.729624 2.689209 4.205022 4.099485 29 H 2.951644 2.085566 3.377392 4.186172 4.529652 30 H 1.092436 4.275555 2.754708 4.607860 2.551137 31 H 4.383809 1.005390 3.198945 2.476994 6.357143 32 H 2.889949 3.210442 1.007018 2.502590 4.490817 33 H 4.639214 3.214091 2.523126 1.002597 6.636237 34 H 5.144434 2.526888 3.212252 1.002586 7.269881 35 H 3.745253 5.740136 3.592292 5.634149 3.382776 36 H 5.193419 6.044996 5.315960 7.293592 3.979304 37 H 4.901872 2.866435 4.743720 5.125467 6.060018 38 H 1.883167 3.930166 3.790947 4.965344 3.662445 39 H 5.546616 7.707453 6.706134 8.950921 3.331436 40 H 3.994167 7.009538 6.345850 8.308978 2.637503 41 C 5.070735 8.024491 7.379349 9.380383 3.468115 42 Cl 6.086236 9.188733 8.512811 10.383812 4.825582 43 Cl 5.853221 8.232564 8.031313 9.924354 4.433039 44 Cl 5.675357 8.706700 7.723512 9.911131 3.514169 16 17 18 19 20 16 O 0.000000 17 O 2.257477 0.000000 18 O 4.449573 4.506146 0.000000 19 O 3.624277 5.373010 4.174505 0.000000 20 O 3.818667 5.716259 6.001198 4.358525 0.000000 21 O 2.936180 2.750432 4.093237 5.503220 4.276188 22 O 4.226881 5.363319 5.332593 2.752420 6.508764 23 H 2.596267 3.583413 5.161461 3.339218 5.721457 24 H 3.214948 4.941367 5.883714 2.649850 5.092830 25 H 4.078422 5.123293 2.061778 2.450699 4.746540 26 H 3.764874 4.295578 2.689841 2.740175 6.140690 27 H 2.024485 4.280839 5.253238 2.692687 2.717187 28 H 3.344970 5.116387 3.899077 2.418123 2.476147 29 H 2.685925 4.019210 5.246416 4.800291 2.058388 30 H 3.364870 2.665628 2.413702 5.084322 5.492048 31 H 5.017004 6.171601 5.888118 5.957519 2.533244 32 H 4.888120 5.215748 2.411210 5.058242 5.011909 33 H 6.517274 6.934489 4.695146 6.807752 5.429557 34 H 6.572931 7.298906 5.860917 7.078479 4.618919 35 H 5.106509 5.183715 0.956886 4.285636 6.694957 36 H 4.287061 5.882559 4.561427 0.961842 5.285035 37 H 4.015069 5.851553 6.740427 5.062650 0.956352 38 H 2.869369 2.174747 4.671174 5.936533 4.799913 39 H 4.430534 5.158102 5.128748 3.370550 7.103108 40 H 3.076776 1.885017 5.463769 5.655514 6.884308 41 C 3.941670 2.975258 6.333241 6.209384 7.722899 42 Cl 5.356581 3.814450 7.446107 7.908138 9.102304 43 Cl 4.036400 3.861498 7.396369 6.294068 7.451768 44 Cl 4.721062 4.066679 6.120554 5.926067 8.410525 21 22 23 24 25 21 O 0.000000 22 O 6.729490 0.000000 23 H 5.314665 2.081273 0.000000 24 H 6.045611 2.025176 1.771099 0.000000 25 H 4.557211 4.439945 4.651910 4.737028 0.000000 26 H 5.158211 2.730539 3.053589 3.793158 2.510589 27 H 4.302841 4.004158 3.086045 2.446987 4.034668 28 H 4.046377 4.934319 4.664447 4.232249 2.312329 29 H 2.389668 6.463475 5.169342 5.197908 4.688878 30 H 2.056227 5.992098 4.929028 5.957704 3.639489 31 H 3.750499 8.232932 7.343443 7.151093 5.234049 32 H 3.393829 6.980314 6.520177 6.927964 2.896867 33 H 4.483268 9.039186 8.502566 8.704706 4.867680 34 H 4.652629 9.459383 8.783736 8.765442 5.612096 35 H 5.031581 5.235356 5.398648 6.091079 2.264270 36 H 6.304901 2.208018 3.397324 2.680750 2.963825 37 H 4.502607 6.974201 5.991176 5.373350 5.598410 38 H 0.966590 6.810640 5.177990 6.076708 5.229136 39 H 6.759883 0.957156 2.194765 2.782445 4.599408 40 H 4.602786 4.689223 2.867020 4.531867 5.947700 41 C 5.693349 4.766307 3.079666 4.735926 6.750145 42 Cl 6.504022 6.480033 4.848886 6.494469 8.190294 43 Cl 6.298644 4.810056 3.031318 4.213738 7.373209 44 Cl 6.621625 3.952842 3.012921 4.654487 6.514854 26 27 28 29 30 26 H 0.000000 27 H 4.285376 0.000000 28 H 4.024870 2.521253 0.000000 29 H 5.663583 2.874250 3.017727 0.000000 30 H 3.824884 4.868461 4.256080 3.992806 0.000000 31 H 7.059000 4.776556 3.572818 2.539807 5.140814 32 H 4.707971 5.436547 3.511091 4.327600 2.788406 33 H 6.952377 6.811075 4.751147 5.006281 4.672737 34 H 7.744213 6.585477 4.739584 4.473654 5.492803 35 H 2.554171 5.782931 4.429169 6.094904 3.286431 36 H 2.690996 3.447210 3.357689 5.721715 5.687007 37 H 6.789730 3.005344 3.362923 2.120634 5.959107 38 H 5.429260 4.511054 4.732744 2.790108 2.417676 39 H 2.450250 4.608266 5.420565 6.823976 5.793502 40 H 4.343004 4.817442 6.142863 5.475867 4.195947 41 C 4.883749 5.465080 6.988263 6.429301 5.248759 42 Cl 6.353798 7.054662 8.496178 7.576360 6.080215 43 Cl 5.704058 5.096879 7.131455 6.410067 6.312846 44 Cl 4.221576 5.954768 7.210181 7.367181 5.701427 31 32 33 34 35 31 H 0.000000 32 H 4.018024 0.000000 33 H 3.476576 2.306376 0.000000 34 H 2.289546 3.499502 1.716323 0.000000 35 H 6.710449 3.169123 5.373661 6.610125 0.000000 36 H 6.912629 5.758867 7.597519 7.962457 4.484102 37 H 2.859913 5.748013 6.064447 5.108307 7.471266 38 H 4.503389 4.288515 5.410391 5.538085 5.571186 39 H 8.636348 7.012697 9.179429 9.738809 4.962027 40 H 7.794533 6.717546 8.631764 9.038468 5.893567 41 C 8.804567 7.744297 9.703431 10.108104 6.657121 42 Cl 9.914355 8.787303 10.654144 11.106313 7.790764 43 Cl 8.916996 8.575839 10.397493 10.540307 7.762996 44 Cl 9.585619 7.966746 10.125578 10.722707 6.187061 36 37 38 39 40 36 H 0.000000 37 H 5.962820 0.000000 38 H 6.686461 4.880070 0.000000 39 H 2.853613 7.574742 6.786689 0.000000 40 H 5.899579 6.989644 4.033106 4.325335 0.000000 41 C 6.317038 7.792707 5.101079 4.335049 1.099644 42 Cl 8.036471 9.098562 5.758437 5.959884 2.355615 43 Cl 6.412236 7.366868 5.699888 4.671625 2.359596 44 Cl 5.777732 8.642018 6.220076 3.262664 2.380044 41 42 43 44 41 C 0.000000 42 Cl 1.771302 0.000000 43 Cl 1.772615 2.911152 0.000000 44 Cl 1.773610 2.908559 2.909862 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405423 -0.938123 0.235633 2 6 0 -0.187976 -0.889073 0.199310 3 6 0 -1.158050 2.373624 -0.681122 4 6 0 2.160363 -0.113238 0.686436 5 6 0 1.597572 0.934698 1.650980 6 6 0 0.170142 1.279152 1.188571 7 6 0 0.226115 1.948365 -0.199718 8 6 0 0.817825 0.888385 -1.136438 9 6 0 2.239863 0.539545 -0.692862 10 6 0 2.969005 -0.332310 -1.697727 11 6 0 1.206141 -1.307379 0.716082 12 7 0 4.187634 -0.851961 -1.071780 13 7 0 3.502739 -0.497855 1.099449 14 7 0 5.550454 -1.461284 0.679533 15 8 0 -0.659901 0.143513 1.117452 16 8 0 -0.012866 -0.246754 -1.119947 17 8 0 -1.004501 -1.864665 0.102848 18 8 0 1.652683 0.394597 2.955997 19 8 0 1.072108 3.082474 -0.184822 20 8 0 3.346252 0.440479 -2.801093 21 8 0 1.692158 -2.384026 -0.049379 22 8 0 -1.639922 3.460872 0.093609 23 1 0 -1.846985 1.533070 -0.662964 24 1 0 -1.068143 2.732678 -1.707540 25 1 0 2.210921 1.835808 1.591369 26 1 0 -0.275022 1.958608 1.920107 27 1 0 0.838573 1.267220 -2.159886 28 1 0 2.816613 1.462510 -0.608779 29 1 0 2.348885 -1.173141 -2.002064 30 1 0 1.072600 -1.617204 1.755116 31 1 0 4.868479 -1.254104 -1.692699 32 1 0 3.657299 -0.624837 2.086400 33 1 0 5.743240 -1.512628 1.662080 34 1 0 6.292158 -1.692744 0.045908 35 1 0 1.451004 1.084529 3.587622 36 1 0 0.539432 3.811500 0.146716 37 1 0 3.132065 -0.028722 -3.606440 38 1 0 0.888428 -2.849752 -0.316613 39 1 0 -2.141537 3.113568 0.831111 40 1 0 -2.726880 -1.100438 0.051334 41 6 0 -3.775345 -0.796702 -0.081644 42 17 0 -4.800211 -2.192886 0.289613 43 17 0 -3.996631 -0.296501 -1.767762 44 17 0 -4.149128 0.548105 1.012648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3023105 0.1074726 0.1006757 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.5048939591 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.4590954626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.59D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000123 0.000004 -0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1274 335. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1277 374. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074273 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68986 LenP2D= 141645. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021112 -0.000005609 -0.000005862 2 6 0.000012758 -0.000008034 0.000029017 3 6 0.000010442 -0.000002452 -0.000004380 4 6 0.000004637 0.000004152 -0.000012062 5 6 0.000005949 -0.000001850 -0.000001330 6 6 -0.000002533 -0.000007977 0.000005152 7 6 -0.000011235 -0.000003906 0.000001081 8 6 0.000005318 -0.000002286 0.000002486 9 6 0.000000028 0.000001531 -0.000005927 10 6 -0.000013130 0.000012937 0.000003770 11 6 -0.000004646 -0.000002885 0.000000553 12 7 0.000007050 0.000004803 -0.000014722 13 7 0.000006967 -0.000012917 0.000028399 14 7 0.000007906 0.000000180 -0.000012732 15 8 -0.000015336 0.000004487 -0.000008489 16 8 0.000003875 0.000005539 -0.000003526 17 8 0.000003556 0.000011143 -0.000014677 18 8 -0.000008817 -0.000004492 0.000005350 19 8 -0.000015204 0.000016866 0.000013432 20 8 0.000013322 -0.000010063 -0.000001201 21 8 -0.000001632 -0.000002296 0.000001908 22 8 -0.000001596 0.000001635 -0.000000091 23 1 0.000000365 0.000000441 0.000006316 24 1 0.000000442 0.000000764 0.000002432 25 1 -0.000008147 -0.000001490 0.000000485 26 1 0.000000387 -0.000002943 0.000001500 27 1 0.000000004 0.000000255 -0.000000247 28 1 -0.000000500 -0.000002887 0.000000053 29 1 0.000003959 0.000000614 -0.000003682 30 1 0.000001062 0.000001725 0.000000703 31 1 0.000000550 -0.000002941 0.000000100 32 1 -0.000004558 0.000012508 -0.000017639 33 1 -0.000001449 -0.000008866 0.000002789 34 1 -0.000001853 0.000001783 -0.000007237 35 1 0.000002077 0.000002054 -0.000003941 36 1 0.000007901 -0.000008294 -0.000006840 37 1 -0.000004512 0.000000050 -0.000003167 38 1 0.000006119 0.000003707 -0.000006161 39 1 0.000000458 -0.000000516 0.000007820 40 1 -0.000006072 -0.000011368 0.000014261 41 6 -0.000003953 0.000061582 -0.000032523 42 17 0.000001305 -0.000021200 0.000022446 43 17 0.000008967 -0.000022955 -0.000004690 44 17 0.000010883 -0.000000530 0.000021072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061582 RMS 0.000010522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029324 RMS 0.000004207 Search for a local minimum. Step number 46 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -9.06D-08 DEPred=-8.47D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.63D-03 DXMaxT set to 1.01D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00068 0.00170 0.00217 0.00269 0.00874 Eigenvalues --- 0.00951 0.01018 0.01130 0.01151 0.01311 Eigenvalues --- 0.01361 0.01470 0.01532 0.01653 0.01721 Eigenvalues --- 0.01821 0.01980 0.02100 0.02349 0.02450 Eigenvalues --- 0.02672 0.03026 0.03238 0.03312 0.03614 Eigenvalues --- 0.03887 0.04299 0.04643 0.04844 0.04979 Eigenvalues --- 0.05156 0.05180 0.05409 0.05520 0.05623 Eigenvalues --- 0.05704 0.05791 0.05977 0.06090 0.06141 Eigenvalues --- 0.06355 0.06573 0.06684 0.06865 0.07288 Eigenvalues --- 0.07685 0.07893 0.08054 0.08850 0.09088 Eigenvalues --- 0.10020 0.10327 0.11138 0.11544 0.11965 Eigenvalues --- 0.12442 0.13158 0.13752 0.14017 0.14432 Eigenvalues --- 0.14909 0.15477 0.15728 0.15955 0.16005 Eigenvalues --- 0.16011 0.16038 0.16150 0.16223 0.16301 Eigenvalues --- 0.16666 0.17378 0.18154 0.19669 0.21769 Eigenvalues --- 0.22304 0.22740 0.22942 0.23526 0.25109 Eigenvalues --- 0.25174 0.25883 0.26499 0.26920 0.27240 Eigenvalues --- 0.27520 0.28630 0.29379 0.29534 0.29913 Eigenvalues --- 0.30203 0.30704 0.32162 0.32806 0.34146 Eigenvalues --- 0.34407 0.34558 0.34593 0.34620 0.34709 Eigenvalues --- 0.34866 0.35319 0.35562 0.36176 0.37010 Eigenvalues --- 0.39407 0.39867 0.43276 0.43463 0.43945 Eigenvalues --- 0.44947 0.45380 0.46072 0.46464 0.46823 Eigenvalues --- 0.47296 0.47309 0.53889 0.55139 0.55388 Eigenvalues --- 0.56173 0.56294 0.56311 0.58628 0.59105 Eigenvalues --- 0.74512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.25155462D-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: 1.40374 0.28833 -1.09955 0.40747 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039526 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50998 -0.00000 -0.00006 0.00001 -0.00005 2.50993 R2 2.50334 0.00001 0.00001 0.00001 0.00002 2.50336 R3 2.52251 -0.00001 0.00006 -0.00002 0.00003 2.52255 R4 2.91875 -0.00000 -0.00004 0.00002 -0.00002 2.91873 R5 2.75921 -0.00001 0.00002 -0.00004 -0.00002 2.75919 R6 2.79250 -0.00000 0.00007 -0.00003 0.00004 2.79254 R7 2.41101 0.00002 -0.00002 0.00003 0.00001 2.41102 R8 2.88362 0.00001 0.00003 0.00001 0.00004 2.88366 R9 2.68216 0.00000 0.00001 -0.00001 0.00000 2.68216 R10 2.05407 -0.00000 -0.00001 -0.00000 -0.00001 2.05405 R11 2.06191 -0.00000 0.00001 -0.00000 0.00000 2.06191 R12 2.89397 -0.00000 -0.00002 0.00003 0.00002 2.89398 R13 2.88758 -0.00000 0.00002 -0.00002 0.00000 2.88758 R14 2.88911 -0.00000 -0.00001 -0.00000 -0.00001 2.88911 R15 2.75180 0.00001 -0.00001 0.00003 0.00001 2.75181 R16 2.90921 -0.00000 -0.00001 -0.00000 -0.00001 2.90921 R17 2.67102 -0.00000 -0.00000 0.00001 0.00000 2.67102 R18 2.06296 0.00000 0.00001 -0.00000 0.00001 2.06297 R19 2.91430 -0.00000 0.00001 -0.00001 -0.00000 2.91430 R20 2.66157 0.00000 -0.00002 0.00002 -0.00000 2.66156 R21 2.06575 0.00000 0.00001 0.00000 0.00001 2.06576 R22 2.89759 -0.00001 -0.00001 -0.00001 -0.00002 2.89756 R23 2.67390 -0.00000 -0.00002 0.00001 -0.00001 2.67389 R24 2.89112 -0.00000 -0.00002 0.00000 -0.00001 2.89111 R25 2.65831 0.00000 -0.00003 0.00002 -0.00001 2.65830 R26 2.06265 -0.00000 0.00001 -0.00000 0.00000 2.06266 R27 2.86687 -0.00000 -0.00002 0.00000 -0.00002 2.86685 R28 2.06281 0.00000 0.00001 0.00000 0.00001 2.06282 R29 2.76889 -0.00001 0.00006 -0.00004 0.00002 2.76891 R30 2.64355 0.00001 -0.00004 0.00003 -0.00001 2.64354 R31 2.05639 0.00000 0.00000 -0.00000 -0.00000 2.05639 R32 2.65996 0.00000 -0.00002 0.00001 -0.00001 2.65995 R33 2.06440 0.00000 0.00002 -0.00001 0.00001 2.06441 R34 1.89991 -0.00000 -0.00002 0.00001 -0.00001 1.89990 R35 1.90299 0.00000 0.00000 0.00000 0.00001 1.90299 R36 1.89463 -0.00000 0.00001 -0.00000 0.00001 1.89464 R37 1.89461 -0.00000 0.00001 -0.00000 0.00001 1.89462 R38 3.56217 -0.00000 -0.00001 -0.00016 -0.00017 3.56200 R39 1.80825 -0.00000 0.00000 0.00000 0.00000 1.80826 R40 1.81762 0.00000 0.00001 0.00000 0.00001 1.81763 R41 1.80724 0.00000 0.00000 0.00000 0.00000 1.80725 R42 1.82659 0.00001 0.00001 0.00000 0.00002 1.82661 R43 1.80876 -0.00000 -0.00000 -0.00000 -0.00001 1.80876 R44 2.07803 0.00001 -0.00001 -0.00000 -0.00001 2.07801 R45 3.34728 -0.00003 0.00016 -0.00018 -0.00002 3.34725 R46 3.34976 0.00003 -0.00006 0.00008 0.00002 3.34977 R47 3.35164 0.00002 -0.00020 0.00011 -0.00009 3.35154 A1 2.10432 -0.00000 -0.00002 0.00001 -0.00001 2.10431 A2 2.08680 -0.00000 0.00002 -0.00001 0.00001 2.08681 A3 2.09200 0.00000 0.00000 0.00000 0.00000 2.09201 A4 1.84718 0.00000 -0.00002 0.00003 0.00001 1.84719 A5 1.88542 0.00000 0.00002 -0.00002 -0.00000 1.88542 A6 1.97780 -0.00000 0.00002 -0.00003 -0.00001 1.97779 A7 1.86741 0.00000 -0.00002 0.00000 -0.00001 1.86740 A8 1.96217 0.00000 -0.00003 0.00005 0.00002 1.96219 A9 1.91847 -0.00000 0.00002 -0.00003 -0.00001 1.91846 A10 1.92756 -0.00000 -0.00008 0.00001 -0.00006 1.92749 A11 1.93280 -0.00000 -0.00004 0.00000 -0.00003 1.93276 A12 1.88992 0.00000 0.00005 -0.00001 0.00005 1.88997 A13 1.94773 0.00000 -0.00003 0.00002 -0.00001 1.94772 A14 1.86437 -0.00000 0.00006 -0.00003 0.00003 1.86440 A15 1.89907 0.00000 0.00004 -0.00000 0.00004 1.89911 A16 1.87058 -0.00000 -0.00000 -0.00001 -0.00001 1.87057 A17 1.86805 -0.00000 -0.00001 0.00003 0.00002 1.86807 A18 1.91864 0.00000 0.00002 -0.00001 0.00001 1.91865 A19 1.96454 0.00000 -0.00002 -0.00002 -0.00004 1.96450 A20 1.89747 -0.00000 0.00006 -0.00002 0.00004 1.89751 A21 1.94288 0.00000 -0.00005 0.00003 -0.00002 1.94287 A22 1.88039 -0.00000 -0.00000 0.00001 0.00001 1.88040 A23 1.88148 -0.00000 -0.00006 0.00004 -0.00002 1.88147 A24 1.90072 -0.00000 0.00001 -0.00002 -0.00001 1.90071 A25 1.98119 0.00000 -0.00001 0.00001 -0.00001 1.98119 A26 1.89637 0.00000 0.00004 -0.00000 0.00004 1.89641 A27 1.92189 -0.00000 0.00003 -0.00004 -0.00001 1.92188 A28 1.91116 0.00000 0.00003 -0.00003 -0.00000 1.91116 A29 1.96189 -0.00000 -0.00003 -0.00001 -0.00005 1.96184 A30 1.89194 0.00000 0.00002 0.00002 0.00004 1.89198 A31 1.90268 0.00000 0.00002 0.00003 0.00006 1.90273 A32 1.92568 -0.00000 -0.00003 -0.00002 -0.00005 1.92564 A33 1.87022 0.00000 -0.00001 0.00001 0.00000 1.87022 A34 1.95197 0.00000 -0.00005 0.00004 -0.00001 1.95196 A35 1.92833 -0.00000 0.00004 -0.00002 0.00002 1.92835 A36 1.89894 0.00000 -0.00001 0.00000 -0.00001 1.89894 A37 1.83793 0.00000 -0.00001 0.00000 -0.00001 1.83793 A38 1.93910 -0.00000 -0.00001 -0.00005 -0.00005 1.93904 A39 1.90687 0.00000 0.00004 0.00002 0.00006 1.90693 A40 1.91685 -0.00000 -0.00002 -0.00000 -0.00002 1.91683 A41 1.89947 -0.00000 0.00000 -0.00001 -0.00001 1.89947 A42 1.91794 0.00000 -0.00001 0.00001 -0.00000 1.91794 A43 1.94066 0.00000 0.00003 0.00001 0.00004 1.94070 A44 1.91063 -0.00000 -0.00003 0.00000 -0.00003 1.91060 A45 1.87789 0.00000 0.00003 -0.00001 0.00002 1.87790 A46 1.88679 0.00000 0.00003 -0.00001 0.00002 1.88681 A47 1.95777 -0.00000 0.00000 0.00001 0.00001 1.95778 A48 1.89565 0.00000 0.00001 -0.00001 0.00000 1.89565 A49 1.96679 0.00000 0.00001 0.00001 0.00003 1.96682 A50 1.89721 -0.00000 -0.00000 -0.00001 -0.00001 1.89720 A51 1.85771 -0.00000 -0.00005 -0.00000 -0.00005 1.85766 A52 1.89714 0.00000 -0.00005 0.00002 -0.00003 1.89712 A53 1.91194 -0.00001 -0.00002 -0.00001 -0.00004 1.91191 A54 1.93415 -0.00000 0.00006 -0.00001 0.00006 1.93421 A55 1.88450 0.00000 0.00000 -0.00001 -0.00000 1.88449 A56 1.89588 -0.00000 -0.00004 0.00002 -0.00002 1.89586 A57 1.93900 0.00000 0.00004 -0.00001 0.00003 1.93903 A58 1.92339 -0.00000 0.00002 -0.00001 0.00002 1.92341 A59 1.91438 -0.00000 -0.00001 0.00001 -0.00000 1.91438 A60 1.85949 -0.00000 -0.00000 -0.00002 -0.00002 1.85947 A61 1.95129 0.00000 -0.00003 0.00003 -0.00000 1.95129 A62 1.89258 -0.00000 -0.00003 0.00001 -0.00002 1.89256 A63 1.92038 0.00000 0.00005 -0.00002 0.00003 1.92041 A64 2.18938 0.00000 0.00005 -0.00001 0.00005 2.18943 A65 2.06114 -0.00000 0.00012 -0.00003 0.00009 2.06122 A66 2.02778 0.00000 -0.00002 0.00002 0.00000 2.02778 A67 2.13057 -0.00000 0.00003 -0.00002 0.00001 2.13059 A68 2.08586 0.00000 0.00001 -0.00003 -0.00002 2.08584 A69 2.04066 -0.00000 -0.00000 -0.00005 -0.00005 2.04061 A70 2.10704 0.00000 -0.00009 -0.00002 -0.00010 2.10694 A71 2.11169 0.00000 -0.00004 -0.00003 -0.00007 2.11162 A72 2.05474 -0.00000 -0.00011 -0.00002 -0.00012 2.05462 A73 1.99489 0.00000 0.00000 0.00001 0.00001 1.99489 A74 2.01661 -0.00000 -0.00002 0.00000 -0.00001 2.01660 A75 1.85128 0.00001 0.00000 -0.00002 -0.00002 1.85126 A76 1.90257 0.00000 -0.00000 0.00002 0.00001 1.90258 A77 1.85461 -0.00001 -0.00007 -0.00001 -0.00008 1.85453 A78 1.91004 -0.00000 0.00003 -0.00002 0.00001 1.91005 A79 1.80471 -0.00000 -0.00002 -0.00002 -0.00003 1.80467 A80 1.89711 0.00001 0.00003 0.00002 0.00005 1.89716 A81 1.88452 0.00000 -0.00020 0.00014 -0.00006 1.88446 A82 1.88809 -0.00001 -0.00010 0.00004 -0.00006 1.88803 A83 1.91321 -0.00001 0.00019 -0.00009 0.00010 1.91331 A84 1.92790 0.00000 0.00010 -0.00007 0.00003 1.92793 A85 1.92453 0.00001 -0.00008 0.00005 -0.00003 1.92450 A86 1.92475 -0.00000 0.00008 -0.00007 0.00001 1.92477 A87 3.25589 0.00001 0.00006 0.00007 0.00013 3.25602 A88 3.02287 -0.00000 0.00017 0.00032 0.00049 3.02336 D1 -0.03859 0.00000 0.00023 0.00000 0.00023 -0.03836 D2 -3.06976 -0.00000 -0.00148 0.00019 -0.00130 -3.07106 D3 3.11461 0.00000 -0.00001 -0.00000 -0.00001 3.11461 D4 0.08345 -0.00000 -0.00172 0.00018 -0.00153 0.08191 D5 0.18227 0.00000 -0.00042 0.00009 -0.00033 0.18194 D6 3.07288 -0.00001 -0.00022 -0.00039 -0.00061 3.07227 D7 -2.97098 -0.00000 -0.00019 0.00010 -0.00009 -2.97106 D8 -0.08036 -0.00001 0.00001 -0.00039 -0.00038 -0.08074 D9 3.11332 -0.00001 -0.00137 -0.00038 -0.00174 3.11158 D10 0.12444 -0.00000 0.00034 0.00019 0.00053 0.12497 D11 -0.01674 -0.00001 -0.00160 -0.00038 -0.00198 -0.01872 D12 -3.00562 -0.00000 0.00011 0.00019 0.00030 -3.00533 D13 -1.07102 -0.00000 0.00002 0.00004 0.00006 -1.07096 D14 3.05668 -0.00000 0.00005 0.00001 0.00005 3.05673 D15 0.97870 -0.00000 -0.00001 0.00004 0.00003 0.97873 D16 0.92421 0.00000 -0.00000 0.00005 0.00005 0.92426 D17 -1.23127 0.00000 0.00003 0.00002 0.00004 -1.23123 D18 2.97393 0.00000 -0.00003 0.00005 0.00002 2.97395 D19 3.05415 -0.00000 0.00005 -0.00002 0.00003 3.05418 D20 0.89867 -0.00000 0.00008 -0.00006 0.00002 0.89870 D21 -1.17932 -0.00000 0.00003 -0.00002 0.00000 -1.17931 D22 1.04148 0.00000 0.00002 0.00001 0.00004 1.04151 D23 -0.96612 0.00000 0.00002 0.00002 0.00004 -0.96608 D24 -3.07389 -0.00000 0.00002 0.00002 0.00004 -3.07385 D25 -1.02690 -0.00000 0.00004 -0.00000 0.00004 -1.02686 D26 0.95490 0.00000 0.00002 0.00002 0.00005 0.95495 D27 3.09023 0.00000 -0.00001 0.00007 0.00006 3.09029 D28 2.80910 0.00000 0.00014 0.00035 0.00049 2.80959 D29 0.71547 0.00000 0.00016 0.00030 0.00046 0.71593 D30 -1.36268 -0.00000 0.00019 0.00028 0.00047 -1.36221 D31 1.21717 0.00000 0.00069 -0.00007 0.00063 1.21780 D32 -3.02475 0.00000 0.00068 -0.00005 0.00063 -3.02412 D33 -0.93141 0.00000 0.00074 -0.00003 0.00071 -0.93071 D34 -0.94942 0.00000 0.00081 -0.00011 0.00071 -0.94871 D35 1.09185 0.00000 0.00079 -0.00009 0.00071 1.09255 D36 -3.09800 0.00000 0.00086 -0.00007 0.00078 -3.09722 D37 -3.03025 -0.00000 0.00075 -0.00010 0.00065 -3.02960 D38 -0.98899 -0.00000 0.00073 -0.00008 0.00065 -0.98834 D39 1.10434 0.00000 0.00079 -0.00006 0.00073 1.10508 D40 -1.59246 0.00000 -0.00052 0.00012 -0.00040 -1.59286 D41 0.56552 0.00000 -0.00064 0.00015 -0.00049 0.56503 D42 2.63917 0.00000 -0.00057 0.00014 -0.00044 2.63873 D43 1.10532 -0.00000 -0.00005 0.00002 -0.00003 1.10529 D44 -3.03347 -0.00000 -0.00010 0.00005 -0.00004 -3.03352 D45 -0.94856 -0.00000 -0.00010 0.00003 -0.00007 -0.94863 D46 -1.00610 -0.00000 -0.00001 0.00002 0.00001 -1.00609 D47 1.13830 -0.00000 -0.00006 0.00006 -0.00000 1.13830 D48 -3.05997 -0.00000 -0.00006 0.00003 -0.00003 -3.06000 D49 -3.11852 -0.00000 0.00004 -0.00002 0.00002 -3.11851 D50 -0.97412 -0.00000 -0.00001 0.00001 0.00000 -0.97412 D51 1.11079 -0.00000 -0.00001 -0.00001 -0.00002 1.11076 D52 -1.10634 0.00000 0.00000 0.00001 0.00001 -1.10633 D53 2.99777 -0.00000 -0.00003 -0.00001 -0.00004 2.99772 D54 0.94931 -0.00000 0.00002 -0.00001 0.00001 0.94932 D55 0.94289 0.00000 -0.00002 0.00003 0.00000 0.94289 D56 -1.23619 -0.00000 -0.00006 0.00001 -0.00005 -1.23624 D57 2.99853 -0.00000 -0.00001 0.00001 0.00000 2.99853 D58 3.10376 0.00000 -0.00006 0.00004 -0.00001 3.10375 D59 0.92468 0.00000 -0.00009 0.00003 -0.00007 0.92461 D60 -1.12378 0.00000 -0.00004 0.00002 -0.00002 -1.12380 D61 1.09947 -0.00000 -0.00001 -0.00007 -0.00008 1.09939 D62 -3.04986 -0.00000 -0.00003 -0.00004 -0.00007 -3.04993 D63 -0.92965 -0.00000 -0.00000 -0.00005 -0.00005 -0.92970 D64 -0.95126 -0.00000 0.00001 -0.00006 -0.00005 -0.95131 D65 1.18260 -0.00000 -0.00001 -0.00004 -0.00005 1.18255 D66 -2.98038 0.00000 0.00002 -0.00004 -0.00002 -2.98040 D67 -3.08673 -0.00000 -0.00002 -0.00005 -0.00007 -3.08679 D68 -0.95287 -0.00000 -0.00004 -0.00002 -0.00006 -0.95293 D69 1.16734 0.00000 -0.00001 -0.00003 -0.00004 1.16730 D70 -2.66416 -0.00000 0.00030 -0.00007 0.00023 -2.66393 D71 0.72227 0.00001 0.00010 0.00041 0.00051 0.72277 D72 -0.62154 -0.00000 0.00034 -0.00010 0.00024 -0.62129 D73 2.76489 0.00001 0.00014 0.00038 0.00052 2.76541 D74 1.55219 -0.00000 0.00032 -0.00011 0.00021 1.55240 D75 -1.34457 0.00001 0.00013 0.00036 0.00049 -1.34408 D76 -1.12750 -0.00000 0.00002 -0.00002 0.00000 -1.12750 D77 0.99004 0.00000 0.00005 -0.00001 0.00004 0.99008 D78 3.05400 0.00000 0.00003 0.00001 0.00004 3.05403 D79 3.07369 -0.00000 0.00011 -0.00008 0.00002 3.07372 D80 -1.09195 0.00000 0.00014 -0.00008 0.00006 -1.09189 D81 0.97200 0.00000 0.00011 -0.00006 0.00006 0.97206 D82 0.92919 -0.00000 0.00005 -0.00004 0.00001 0.92920 D83 3.04672 -0.00000 0.00008 -0.00003 0.00005 3.04677 D84 -1.17250 -0.00000 0.00006 -0.00001 0.00005 -1.17246 D85 2.97019 0.00000 0.00084 0.00007 0.00091 2.97109 D86 -1.23163 0.00000 0.00079 0.00011 0.00090 -1.23074 D87 0.89876 0.00001 0.00085 0.00009 0.00093 0.89970 D88 -3.09394 -0.00000 0.00002 0.00003 0.00005 -3.09389 D89 1.09419 0.00000 0.00000 0.00003 0.00003 1.09422 D90 -0.96828 -0.00000 -0.00003 0.00002 -0.00001 -0.96828 D91 1.03635 0.00000 0.00002 0.00005 0.00007 1.03642 D92 -1.05871 0.00000 0.00001 0.00004 0.00005 -1.05866 D93 -3.12118 0.00000 -0.00002 0.00004 0.00002 -3.12116 D94 -1.01293 -0.00000 0.00004 0.00002 0.00006 -1.01287 D95 -3.10799 0.00000 0.00003 0.00002 0.00004 -3.10795 D96 1.11273 -0.00000 -0.00001 0.00002 0.00001 1.11273 D97 -1.04088 -0.00000 -0.00005 -0.00002 -0.00007 -1.04095 D98 1.08150 -0.00000 -0.00002 -0.00005 -0.00007 1.08144 D99 -3.11760 -0.00000 -0.00005 -0.00004 -0.00009 -3.11769 D100 3.07775 -0.00000 0.00004 -0.00007 -0.00003 3.07773 D101 -1.07725 -0.00000 0.00006 -0.00006 0.00000 -1.07725 D102 0.97496 -0.00000 0.00009 -0.00007 0.00002 0.97497 D103 -1.09483 -0.00000 0.00000 -0.00003 -0.00003 -1.09486 D104 1.03335 -0.00000 0.00002 -0.00002 -0.00000 1.03335 D105 3.08556 0.00000 0.00005 -0.00004 0.00001 3.08557 D106 0.98919 -0.00000 0.00001 -0.00008 -0.00007 0.98912 D107 3.11737 -0.00000 0.00003 -0.00007 -0.00004 3.11733 D108 -1.11361 -0.00000 0.00006 -0.00008 -0.00002 -1.11363 D109 0.69997 -0.00001 -0.00060 -0.00026 -0.00086 0.69911 D110 -1.45632 -0.00001 -0.00053 -0.00028 -0.00080 -1.45712 D111 2.80657 -0.00001 -0.00053 -0.00026 -0.00080 2.80577 D112 1.12987 0.00000 0.00002 0.00001 0.00002 1.12990 D113 -2.97961 0.00000 0.00004 0.00003 0.00007 -2.97954 D114 -0.92477 -0.00000 -0.00001 0.00003 0.00002 -0.92475 D115 -0.97356 0.00000 0.00001 0.00001 0.00002 -0.97354 D116 1.20014 0.00000 0.00004 0.00003 0.00007 1.20021 D117 -3.02821 -0.00000 -0.00002 0.00003 0.00002 -3.02819 D118 -3.04609 -0.00000 -0.00002 0.00002 -0.00001 -3.04610 D119 -0.87239 0.00000 0.00001 0.00004 0.00004 -0.87235 D120 1.18245 -0.00000 -0.00005 0.00004 -0.00001 1.18244 D121 -1.04335 -0.00000 -0.00005 -0.00002 -0.00007 -1.04342 D122 1.07030 -0.00000 -0.00005 -0.00002 -0.00007 1.07023 D123 -3.12080 -0.00000 -0.00006 -0.00002 -0.00007 -3.12087 D124 -0.79410 -0.00000 -0.00003 0.00004 0.00001 -0.79409 D125 -2.84950 -0.00000 0.00000 0.00004 0.00005 -2.84945 D126 1.28814 0.00000 -0.00007 0.00007 -0.00000 1.28814 D127 -2.92834 -0.00000 -0.00008 0.00003 -0.00004 -2.92838 D128 1.29945 -0.00000 -0.00004 0.00004 -0.00001 1.29945 D129 -0.84610 -0.00000 -0.00012 0.00006 -0.00005 -0.84615 D130 1.27688 -0.00000 -0.00005 0.00004 -0.00002 1.27686 D131 -0.77852 -0.00000 -0.00001 0.00004 0.00002 -0.77850 D132 -2.92407 0.00000 -0.00009 0.00007 -0.00002 -2.92409 D133 0.36156 -0.00000 0.00001 -0.00007 -0.00007 0.36149 D134 -2.88858 0.00000 0.00170 -0.00026 0.00144 -2.88714 D135 2.43430 -0.00000 -0.00005 -0.00008 -0.00013 2.43418 D136 -0.81583 -0.00000 0.00164 -0.00026 0.00138 -0.81446 D137 -1.74445 -0.00000 -0.00002 -0.00009 -0.00011 -1.74456 D138 1.28859 0.00000 0.00167 -0.00027 0.00140 1.28999 D139 -2.34414 -0.00000 -0.00063 -0.00001 -0.00064 -2.34478 D140 1.87576 -0.00000 -0.00057 -0.00002 -0.00059 1.87517 D141 -0.20146 -0.00000 -0.00054 -0.00004 -0.00058 -0.20204 D142 -0.52922 0.00000 -0.00017 0.00001 -0.00016 -0.52938 D143 -2.66822 0.00000 -0.00018 -0.00001 -0.00018 -2.66840 D144 1.51088 -0.00000 -0.00015 -0.00002 -0.00018 1.51070 D145 -2.84869 -0.00000 0.00009 -0.00052 -0.00043 -2.84912 D146 1.40025 -0.00000 0.00009 -0.00059 -0.00050 1.39976 D147 -0.73701 0.00000 -0.00009 -0.00055 -0.00065 -0.73765 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002154 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-5.965399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093756 -0.143749 0.665952 2 6 0 0.739423 1.295213 -1.417352 3 6 0 3.343322 -0.781974 -0.291773 4 6 0 -0.759917 0.513104 0.451926 5 6 0 0.318371 0.912773 1.463278 6 6 0 1.681373 0.832337 0.752102 7 6 0 1.971473 -0.630440 0.359101 8 6 0 0.863279 -1.011238 -0.629830 9 6 0 -0.498212 -0.941661 0.064518 10 6 0 -1.617023 -1.518882 -0.781992 11 6 0 -0.635802 1.467749 -0.735772 12 7 0 -2.900471 -1.150320 -0.178776 13 7 0 -2.076228 0.603083 1.068149 14 7 0 -4.323131 0.106746 1.121783 15 8 0 1.732518 1.636691 -0.402929 16 8 0 0.917705 -0.137782 -1.731173 17 8 0 0.868166 1.991873 -2.478437 18 8 0 0.006114 2.206529 1.939212 19 8 0 1.904677 -1.483466 1.486041 20 8 0 -1.527493 -2.914904 -0.787090 21 8 0 -1.661069 1.265124 -1.678674 22 8 0 4.371265 -0.579791 0.665816 23 1 0 3.445199 -0.105987 -1.136841 24 1 0 3.441524 -1.808446 -0.648497 25 1 0 0.312102 0.197655 2.288097 26 1 0 2.449928 1.201357 1.436304 27 1 0 1.030127 -2.023375 -1.002838 28 1 0 -0.457995 -1.542791 0.974800 29 1 0 -1.581448 -1.120385 -1.793971 30 1 0 -0.670236 2.492962 -0.360035 31 1 0 -3.706133 -1.653772 -0.507777 32 1 0 -2.248687 1.398673 1.660925 33 1 0 -4.484696 0.845848 1.779682 34 1 0 -5.084197 -0.514673 0.922278 35 1 0 0.576539 2.412443 2.679380 36 1 0 2.762878 -1.428175 1.916840 37 1 0 -1.634627 -3.237422 -1.681022 38 1 0 -1.262554 1.557693 -2.509278 39 1 0 4.613330 0.346247 0.665273 40 1 0 2.721251 2.112847 -2.801534 41 6 0 3.756355 2.190662 -3.164447 42 17 0 3.835088 3.542786 -4.305951 43 17 0 4.173943 0.670423 -3.974809 44 17 0 4.847383 2.477694 -1.795948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593912 0.000000 3 C 6.539155 3.515953 0.000000 4 C 2.433941 2.520697 4.366565 0.000000 5 C 3.659861 2.936252 3.886220 1.531429 0.000000 6 C 4.874630 2.409991 2.541211 2.480305 1.539485 7 C 5.097801 2.895146 1.525965 2.962567 2.516637 8 C 4.253200 2.440337 2.513456 2.475596 2.894796 9 C 2.781230 2.954875 3.861324 1.528043 2.462167 10 C 2.483601 3.725004 5.038688 2.527084 3.834050 11 C 3.256270 1.544527 4.592583 1.528849 2.460542 12 N 1.328198 4.556702 6.255669 2.783296 4.160966 13 N 1.324720 3.818985 5.756674 1.456194 2.446659 14 N 1.334875 5.786977 7.846175 3.648332 4.723329 15 O 5.254084 1.460102 2.908090 2.864517 2.450836 16 O 4.673121 1.477750 2.893177 2.829132 3.415756 17 O 5.490436 1.275857 4.313019 3.663938 4.123572 18 O 4.093189 3.554541 5.004539 2.380444 1.413444 19 O 5.239439 4.184323 2.392157 3.486509 2.873821 20 O 3.499116 4.822989 5.340372 3.724993 4.808584 21 O 3.087844 2.414862 5.581939 2.432502 3.730174 22 O 7.477745 4.587538 1.419338 5.250637 4.391997 23 H 6.783025 3.059946 1.086958 4.537671 4.192320 24 H 6.870872 4.186310 1.091118 4.924696 4.649593 25 H 3.787847 3.888134 4.099231 2.149478 1.091677 26 H 5.756317 3.328361 2.778130 3.427214 2.151172 27 H 4.829521 3.356987 2.719845 3.428458 3.899909 28 H 2.999990 3.900060 4.078366 2.142722 2.621288 29 H 3.048297 3.370964 5.159892 2.896076 4.284007 30 H 3.725365 2.130648 5.180591 2.141766 2.607453 31 H 2.008187 5.411729 7.106441 3.781081 5.164189 32 H 2.020688 4.291304 6.311800 2.112427 2.620105 33 H 2.038237 6.141203 8.259455 3.968329 4.813943 34 H 2.040868 6.531776 8.518712 4.469558 5.614092 35 H 4.905005 4.249464 5.165961 3.217943 1.947964 36 H 6.124919 4.756894 2.373281 4.280726 3.414875 37 H 4.148272 5.123516 5.721819 4.402389 5.561020 38 H 4.041075 2.295454 5.621874 3.180022 4.323939 39 H 7.722647 4.499447 1.949805 5.380069 4.405047 40 H 7.136525 2.551888 3.881477 5.026203 5.040103 41 C 8.188128 3.599451 4.154446 6.024041 5.904961 42 Cl 9.290814 4.793613 5.921064 7.275331 7.250398 43 Cl 8.661351 4.327457 4.045262 6.630514 6.670605 44 Cl 8.717488 4.291495 3.892323 6.352509 5.795126 6 7 8 9 10 6 C 0.000000 7 C 1.542181 0.000000 8 C 2.444950 1.533325 0.000000 9 C 2.893170 2.506588 1.529907 0.000000 10 C 4.331407 3.868944 2.536288 1.517070 0.000000 11 C 2.826096 3.521225 2.898938 2.542568 3.144025 12 N 5.078460 4.929039 3.793231 2.423547 1.465245 13 N 3.777831 4.290479 3.758971 2.425623 2.852477 14 N 6.059472 6.383350 5.587206 4.104506 3.686467 15 O 1.408439 2.403678 2.796173 3.441302 4.617440 16 O 2.773261 2.392151 1.406714 2.423953 3.038623 17 O 3.527352 4.018138 3.526478 4.115730 4.623796 18 O 2.470653 3.795759 4.205798 3.698639 4.890625 19 O 2.439564 1.414959 2.405081 2.843968 4.188985 20 O 5.167954 4.333047 3.060142 2.382927 1.398899 21 O 4.155466 4.576139 3.557278 3.043166 2.925179 22 O 3.039254 2.419843 3.764414 4.919788 6.231985 23 H 2.749480 2.164431 2.782598 4.206198 5.267664 24 H 3.468940 2.136353 2.698748 4.096489 5.068587 25 H 2.153370 2.675870 3.206168 2.626586 4.011667 26 H 1.093154 2.178248 3.417885 3.894336 5.372209 27 H 3.414532 2.163626 1.091511 2.155267 2.703829 28 H 3.204329 2.667169 2.145496 1.091599 2.104813 29 H 4.576200 4.183182 2.709950 2.158547 1.088195 30 H 3.086194 4.153483 3.834563 3.465036 4.143591 31 H 6.065744 5.833858 4.615980 3.335473 2.111343 32 H 4.073336 4.860226 4.554070 3.330142 3.857327 33 H 6.251120 6.773448 6.152670 4.693510 4.514163 34 H 6.900459 7.079057 6.166691 4.685011 3.991775 35 H 2.726132 4.072920 4.770187 4.386640 5.678744 36 H 2.763364 1.920743 3.204347 3.781864 5.145430 37 H 5.786094 4.895142 3.507198 3.099817 1.939573 38 H 4.453027 4.845044 3.827649 3.668163 3.546051 39 H 2.973247 2.833208 4.193202 5.305420 6.662626 40 H 3.917829 4.251753 4.234179 5.282918 6.007382 41 C 4.635726 4.853844 5.004631 6.191850 6.950540 42 Cl 6.129349 6.530817 6.563889 7.615034 8.231906 43 Cl 5.346290 5.032484 4.997737 6.383104 6.965805 44 Cl 4.384448 4.751378 5.422690 6.612769 7.667417 11 12 13 14 15 11 C 0.000000 12 N 3.506174 0.000000 13 N 2.465077 2.304044 0.000000 14 N 4.347325 2.301224 2.301694 0.000000 15 O 2.397554 5.411308 4.211765 6.429336 0.000000 16 O 2.445800 4.244247 4.165179 5.972060 2.361548 17 O 2.360828 5.418896 4.814194 6.592787 2.276179 18 O 2.848402 4.919609 2.768744 4.880537 2.964931 19 O 4.483320 5.096277 4.513970 6.437938 3.651469 20 O 4.472739 2.317082 4.014878 4.537593 5.611797 21 O 1.407584 3.101642 2.855817 4.033729 3.644450 22 O 5.588165 7.342818 6.567437 8.733370 3.608045 23 H 4.392274 6.502003 5.987564 8.092810 2.551240 24 H 5.231220 6.393330 6.261624 8.190953 3.853566 25 H 3.414007 4.268855 2.712336 4.780579 3.366010 26 H 3.782936 6.063467 4.580345 6.868145 2.021626 27 H 3.877447 4.109854 4.564725 6.140749 3.774828 28 H 3.467135 2.729553 2.689269 4.204979 4.099462 29 H 2.951689 2.085562 3.377407 4.186203 4.529772 30 H 1.092441 4.275548 2.754663 4.607977 2.551131 31 H 4.384382 1.005384 3.198988 2.477009 6.357442 32 H 2.889693 3.210404 1.007020 2.502612 4.490672 33 H 4.639855 3.214034 2.523080 1.002600 6.636488 34 H 5.144642 2.526861 3.212247 1.002589 7.269948 35 H 3.745061 5.740378 3.592635 5.634635 3.382117 36 H 5.193626 6.045025 5.316318 7.293806 3.979494 37 H 4.902018 2.866199 4.743672 5.125156 6.060376 38 H 1.883144 3.930311 3.790953 4.965580 3.662431 39 H 5.547439 7.707745 6.706599 8.951318 3.332474 40 H 3.994162 7.009342 6.345837 8.309042 2.637731 41 C 5.070711 8.024320 7.379315 9.380435 3.468253 42 Cl 6.086116 9.188393 8.512723 10.383794 4.825720 43 Cl 5.853268 8.232394 8.031227 9.924377 4.433121 44 Cl 5.675322 8.706720 7.723575 9.911250 3.514281 16 17 18 19 20 16 O 0.000000 17 O 2.257497 0.000000 18 O 4.449553 4.506089 0.000000 19 O 3.624285 5.373027 4.174443 0.000000 20 O 3.818729 5.716319 6.001146 4.358432 0.000000 21 O 2.936150 2.750421 4.093268 5.503155 4.276143 22 O 4.227056 5.363906 5.332885 2.751991 6.508382 23 H 2.596626 3.583573 5.161118 3.339187 5.721888 24 H 3.214494 4.940980 5.883733 2.650238 5.092602 25 H 4.078456 5.123306 2.061777 2.450664 4.746463 26 H 3.764826 4.295589 2.689891 2.740082 6.140600 27 H 2.024493 4.280870 5.253223 2.692741 2.717130 28 H 3.344980 5.116386 3.899089 2.418079 2.476040 29 H 2.686115 4.019360 5.246463 4.800351 2.058402 30 H 3.364877 2.665595 2.413717 5.084305 5.492020 31 H 5.017450 6.172393 5.888163 5.956971 2.532773 32 H 4.888053 5.215455 2.411266 5.058433 5.011970 33 H 6.517635 6.935278 4.695133 6.807056 5.429238 34 H 6.573102 7.299195 5.860918 7.078188 4.618787 35 H 5.106175 5.183146 0.956887 4.285571 6.695072 36 H 4.286930 5.882612 4.561943 0.961849 5.284778 37 H 4.015555 5.851954 6.740529 5.062936 0.956353 38 H 2.869427 2.174725 4.671143 5.936545 4.800026 39 H 4.431127 5.159192 5.129329 3.370210 7.103110 40 H 3.076327 1.884928 5.464012 5.655401 6.883901 41 C 3.941302 2.975191 6.333395 6.209264 7.722544 42 Cl 5.356042 3.814153 7.446387 7.908025 9.101726 43 Cl 4.036111 3.861804 7.396356 6.293623 7.451343 44 Cl 4.720941 4.066446 6.120690 5.926362 8.410526 21 22 23 24 25 21 O 0.000000 22 O 6.729740 0.000000 23 H 5.314838 2.081265 0.000000 24 H 6.045209 2.025199 1.771119 0.000000 25 H 4.557210 4.439934 4.651741 4.737226 0.000000 26 H 5.158241 2.730874 3.052997 3.793227 2.510631 27 H 4.302734 4.003941 3.086569 2.446750 4.034698 28 H 4.046319 4.934024 4.664586 4.232248 2.312348 29 H 2.389621 6.463558 5.169913 5.197671 4.688927 30 H 2.056245 5.992572 4.928973 5.957508 3.639509 31 H 3.751432 8.232564 7.343903 7.150716 5.233633 32 H 3.393531 6.980567 6.520110 6.928026 2.897142 33 H 4.484293 9.038871 8.502666 8.704384 4.867023 34 H 4.653002 9.459163 8.783939 8.765221 5.611855 35 H 5.031487 5.235251 5.397708 6.090880 2.264578 36 H 6.304989 2.207198 3.396868 2.680693 2.964365 37 H 4.502625 6.974338 5.992216 5.373583 5.598519 38 H 0.966599 6.811019 5.178258 6.076327 5.229154 39 H 6.760659 0.957153 2.194689 2.782413 4.599587 40 H 4.602628 4.689922 2.866798 4.531104 5.947798 41 C 5.693208 4.767016 3.079383 4.735186 6.750199 42 Cl 6.503696 6.480863 4.848588 6.493654 8.190408 43 Cl 6.298673 4.810133 3.031162 4.212551 7.373013 44 Cl 6.621482 3.954135 3.012632 4.654469 6.515119 26 27 28 29 30 26 H 0.000000 27 H 4.285341 0.000000 28 H 4.024842 2.521215 0.000000 29 H 5.663670 2.874302 3.017726 0.000000 30 H 3.824984 4.868443 4.256071 3.992838 0.000000 31 H 7.058916 4.776385 3.572219 2.540292 5.141391 32 H 4.708117 5.436605 3.511347 4.327490 2.788055 33 H 6.952216 6.810884 4.750553 5.006587 4.673486 34 H 7.744160 6.585379 4.739359 4.473717 5.493018 35 H 2.553734 5.782816 4.429417 6.094970 3.286179 36 H 2.691337 3.446912 3.357767 5.721714 5.687332 37 H 6.789998 3.005788 3.362979 2.120715 5.959225 38 H 5.429283 4.511075 4.732771 2.790243 2.417606 39 H 2.450717 4.608367 5.420573 6.824527 5.794456 40 H 4.343236 4.817006 6.142638 5.475600 4.196140 41 C 4.883890 5.464703 6.988046 6.429104 5.248887 42 Cl 6.354089 7.054113 8.495881 7.575887 6.080323 43 Cl 5.703882 5.096346 7.131046 6.409959 6.313028 44 Cl 4.221881 5.954837 7.210297 7.367228 5.701421 31 32 33 34 35 31 H 0.000000 32 H 4.018064 0.000000 33 H 3.476597 2.306394 0.000000 34 H 2.289468 3.499516 1.716263 0.000000 35 H 6.710690 3.169681 5.373990 6.610548 0.000000 36 H 6.912146 5.759544 7.597192 7.962426 4.484629 37 H 2.859299 5.747961 6.064030 5.107844 7.471502 38 H 4.504508 4.288163 5.411478 5.538522 5.570910 39 H 8.636527 7.013288 9.179629 9.739059 4.962004 40 H 7.794871 6.717431 8.632410 9.038565 5.893214 41 C 8.804902 7.744158 9.704012 10.108190 6.656631 42 Cl 9.914653 8.787101 10.654914 11.106349 7.790422 43 Cl 8.917276 8.575665 10.397931 10.540355 7.762358 44 Cl 9.585981 7.966710 10.125994 10.722840 6.186513 36 37 38 39 40 36 H 0.000000 37 H 5.962888 0.000000 38 H 6.686556 4.880325 0.000000 39 H 2.852922 7.575273 6.787591 0.000000 40 H 5.899460 6.989607 4.032904 4.326615 0.000000 41 C 6.316839 7.792774 5.100916 4.336246 1.099636 42 Cl 8.036368 9.098310 5.758001 5.961257 2.355552 43 Cl 6.411454 7.366967 5.700047 4.672100 2.359550 44 Cl 5.778042 8.642466 6.219853 3.264270 2.380074 41 42 43 44 41 C 0.000000 42 Cl 1.771290 0.000000 43 Cl 1.772624 2.911176 0.000000 44 Cl 1.773561 2.908483 2.909843 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405464 -0.938065 0.235450 2 6 0 -0.188047 -0.889126 0.199590 3 6 0 -1.158122 2.373628 -0.680933 4 6 0 2.160362 -0.113316 0.686423 5 6 0 1.597671 0.934685 1.650967 6 6 0 0.170213 1.279152 1.188667 7 6 0 0.226088 1.948296 -0.199659 8 6 0 0.817647 0.888241 -1.136371 9 6 0 2.239715 0.539400 -0.692918 10 6 0 2.968794 -0.332458 -1.697810 11 6 0 1.206126 -1.307438 0.716173 12 7 0 4.187502 -0.852026 -1.071914 13 7 0 3.502762 -0.497967 1.099351 14 7 0 5.550575 -1.461179 0.679255 15 8 0 -0.659827 0.143502 1.117741 16 8 0 -0.013105 -0.246843 -1.119733 17 8 0 -1.004593 -1.864721 0.103260 18 8 0 1.652870 0.394619 2.955997 19 8 0 1.072117 3.082370 -0.184813 20 8 0 3.345936 0.440354 -2.801189 21 8 0 1.692032 -2.384079 -0.049356 22 8 0 -1.639409 3.461478 0.093318 23 1 0 -1.847261 1.533268 -0.661972 24 1 0 -1.068469 2.732012 -1.707608 25 1 0 2.211067 1.835763 1.591283 26 1 0 -0.274891 1.958688 1.920170 27 1 0 0.838332 1.267027 -2.159840 28 1 0 2.816484 1.462370 -0.608944 29 1 0 2.348726 -1.173349 -2.002090 30 1 0 1.072699 -1.617244 1.755232 31 1 0 4.868884 -1.253004 -1.692987 32 1 0 3.657229 -0.625341 2.086268 33 1 0 5.744043 -1.511031 1.661748 34 1 0 6.292336 -1.692249 0.045550 35 1 0 1.450467 1.084375 3.587585 36 1 0 0.539214 3.811541 0.146061 37 1 0 3.132228 -0.029083 -3.606526 38 1 0 0.888247 -2.849869 -0.316345 39 1 0 -2.141196 3.114816 0.831001 40 1 0 -2.726832 -1.100439 0.051099 41 6 0 -3.775297 -0.796665 -0.081722 42 17 0 -4.800044 -2.193048 0.289058 43 17 0 -3.996564 -0.295897 -1.767684 44 17 0 -4.149217 0.547680 1.013010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022991 0.1074748 0.1006769 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.5040835736 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.4582860441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141644. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000008 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1277 374. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2040 1563. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074281 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141644. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018295 0.000004230 -0.000009320 2 6 0.000014275 -0.000014558 0.000023194 3 6 -0.000001563 0.000000570 0.000001404 4 6 0.000006776 0.000000513 -0.000015403 5 6 0.000001878 0.000001287 0.000003878 6 6 -0.000002486 -0.000005282 0.000007506 7 6 -0.000007992 0.000001847 0.000000307 8 6 0.000007278 -0.000007523 0.000004131 9 6 -0.000004514 0.000000422 0.000000609 10 6 -0.000015670 0.000013774 0.000000164 11 6 -0.000003559 0.000002700 0.000007827 12 7 0.000009102 -0.000010710 -0.000008267 13 7 0.000005192 -0.000015326 0.000029625 14 7 0.000008774 -0.000000907 -0.000004978 15 8 -0.000008871 0.000003361 -0.000013490 16 8 0.000001028 0.000012498 -0.000003732 17 8 0.000003741 0.000006542 -0.000009208 18 8 -0.000007871 -0.000005444 0.000002734 19 8 -0.000009124 0.000007836 0.000006657 20 8 0.000011029 -0.000007059 -0.000001233 21 8 0.000000623 0.000004636 -0.000005336 22 8 0.000005403 0.000000315 -0.000000027 23 1 0.000000946 -0.000002849 0.000001728 24 1 0.000001837 0.000002248 0.000002858 25 1 -0.000005781 -0.000001010 -0.000001476 26 1 -0.000001961 -0.000001055 0.000001735 27 1 0.000000653 0.000001955 -0.000001142 28 1 0.000001176 -0.000000887 -0.000001419 29 1 0.000007622 -0.000001411 -0.000002882 30 1 -0.000000977 0.000000084 -0.000002030 31 1 -0.000003772 0.000002238 -0.000006232 32 1 -0.000005389 0.000011577 -0.000018005 33 1 -0.000002233 -0.000005288 0.000000404 34 1 -0.000000471 -0.000000769 -0.000007485 35 1 0.000000361 0.000000387 -0.000003375 36 1 0.000004448 -0.000005924 -0.000001871 37 1 -0.000003354 0.000000331 -0.000004210 38 1 0.000001064 -0.000001508 -0.000001269 39 1 -0.000002766 0.000000089 0.000008365 40 1 -0.000009331 -0.000004609 0.000028494 41 6 -0.000008229 0.000055759 -0.000046655 42 17 0.000002050 -0.000016596 0.000012161 43 17 0.000014053 -0.000023871 -0.000009733 44 17 0.000014900 -0.000002614 0.000035000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055759 RMS 0.000010712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030965 RMS 0.000004577 Search for a local minimum. Step number 47 out of a maximum of 264 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 11 12 15 13 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -8.24D-08 DEPred=-5.97D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.62D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 -1 -1 1 0 -1 -1 1 1 -1 1 -1 -1 1 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00073 0.00173 0.00194 0.00246 0.00757 Eigenvalues --- 0.00918 0.01023 0.01136 0.01153 0.01313 Eigenvalues --- 0.01366 0.01471 0.01535 0.01612 0.01721 Eigenvalues --- 0.01845 0.01979 0.02082 0.02323 0.02438 Eigenvalues --- 0.02635 0.03010 0.03258 0.03327 0.03624 Eigenvalues --- 0.03889 0.04301 0.04648 0.04845 0.04980 Eigenvalues --- 0.05158 0.05197 0.05413 0.05515 0.05625 Eigenvalues --- 0.05682 0.05795 0.05975 0.06106 0.06142 Eigenvalues --- 0.06349 0.06581 0.06687 0.06862 0.07286 Eigenvalues --- 0.07693 0.07892 0.08054 0.08857 0.09098 Eigenvalues --- 0.09986 0.10313 0.11158 0.11525 0.11945 Eigenvalues --- 0.12398 0.12873 0.13771 0.14091 0.14440 Eigenvalues --- 0.14817 0.15392 0.15619 0.15953 0.16004 Eigenvalues --- 0.16011 0.16038 0.16115 0.16166 0.16249 Eigenvalues --- 0.16727 0.17507 0.18170 0.19634 0.21933 Eigenvalues --- 0.22311 0.22929 0.22948 0.23550 0.25099 Eigenvalues --- 0.25211 0.25898 0.26651 0.26944 0.27187 Eigenvalues --- 0.27336 0.28556 0.29298 0.29532 0.29910 Eigenvalues --- 0.30527 0.30742 0.32377 0.32753 0.34095 Eigenvalues --- 0.34411 0.34556 0.34613 0.34620 0.34646 Eigenvalues --- 0.34962 0.35324 0.35357 0.36214 0.37028 Eigenvalues --- 0.39418 0.39957 0.43274 0.43581 0.43933 Eigenvalues --- 0.45009 0.45539 0.45927 0.46469 0.46885 Eigenvalues --- 0.47299 0.47310 0.53954 0.55124 0.55418 Eigenvalues --- 0.56175 0.56296 0.56318 0.58454 0.59162 Eigenvalues --- 0.74203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.77221954D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.18222 -1.73238 0.55016 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031545 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50993 0.00000 -0.00002 0.00001 -0.00001 2.50992 R2 2.50336 0.00001 0.00002 0.00001 0.00004 2.50339 R3 2.52255 -0.00001 0.00001 -0.00001 -0.00000 2.52255 R4 2.91873 0.00000 -0.00000 0.00001 0.00000 2.91874 R5 2.75919 -0.00001 -0.00003 -0.00004 -0.00007 2.75912 R6 2.79254 -0.00001 0.00001 -0.00002 -0.00000 2.79254 R7 2.41102 0.00001 0.00002 0.00001 0.00003 2.41105 R8 2.88366 0.00000 0.00003 0.00000 0.00004 2.88369 R9 2.68216 0.00000 0.00000 0.00000 0.00000 2.68216 R10 2.05405 -0.00000 -0.00001 0.00001 -0.00000 2.05405 R11 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R12 2.89398 -0.00000 0.00002 -0.00002 -0.00000 2.89398 R13 2.88758 -0.00000 -0.00000 -0.00000 -0.00000 2.88758 R14 2.88911 0.00000 -0.00001 -0.00000 -0.00001 2.88910 R15 2.75181 0.00001 0.00002 0.00001 0.00002 2.75183 R16 2.90921 -0.00000 -0.00001 0.00000 -0.00001 2.90920 R17 2.67102 -0.00000 0.00000 -0.00001 -0.00001 2.67102 R18 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R19 2.91430 -0.00000 -0.00001 0.00000 -0.00001 2.91429 R20 2.66156 0.00001 0.00001 0.00000 0.00001 2.66157 R21 2.06576 -0.00000 0.00000 -0.00000 0.00000 2.06576 R22 2.89756 -0.00000 -0.00002 -0.00001 -0.00002 2.89754 R23 2.67389 0.00000 -0.00001 0.00000 -0.00001 2.67388 R24 2.89111 0.00000 -0.00001 -0.00000 -0.00001 2.89110 R25 2.65830 0.00001 0.00000 0.00000 0.00000 2.65831 R26 2.06266 -0.00000 0.00000 -0.00000 -0.00000 2.06266 R27 2.86685 0.00000 -0.00001 -0.00000 -0.00001 2.86684 R28 2.06282 0.00000 0.00001 -0.00000 0.00001 2.06283 R29 2.76891 -0.00001 -0.00001 -0.00001 -0.00001 2.76890 R30 2.64354 0.00001 0.00001 0.00001 0.00002 2.64356 R31 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R32 2.65995 0.00000 -0.00000 -0.00000 -0.00000 2.65994 R33 2.06441 -0.00000 0.00000 0.00000 0.00001 2.06442 R34 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 R35 1.90299 0.00000 0.00000 0.00000 0.00001 1.90300 R36 1.89464 0.00000 0.00000 0.00000 0.00001 1.89465 R37 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 R38 3.56200 0.00000 -0.00026 0.00006 -0.00021 3.56179 R39 1.80826 -0.00000 0.00000 -0.00000 0.00000 1.80826 R40 1.81763 0.00000 0.00001 0.00000 0.00001 1.81765 R41 1.80725 0.00000 0.00000 0.00000 0.00000 1.80725 R42 1.82661 -0.00000 0.00001 -0.00000 0.00001 1.82662 R43 1.80876 -0.00000 -0.00000 0.00000 -0.00000 1.80875 R44 2.07801 0.00002 0.00001 0.00004 0.00005 2.07806 R45 3.34725 -0.00002 -0.00009 -0.00002 -0.00011 3.34714 R46 3.34977 0.00003 0.00006 0.00007 0.00013 3.34990 R47 3.35154 0.00003 0.00000 0.00006 0.00006 3.35161 A1 2.10431 -0.00000 -0.00000 0.00000 0.00000 2.10431 A2 2.08681 0.00000 -0.00000 0.00001 0.00000 2.08681 A3 2.09201 -0.00000 0.00001 -0.00001 -0.00001 2.09200 A4 1.84719 0.00000 0.00002 0.00000 0.00002 1.84720 A5 1.88542 0.00000 0.00000 0.00001 0.00001 1.88543 A6 1.97779 -0.00000 -0.00003 0.00002 -0.00001 1.97778 A7 1.86740 0.00000 -0.00001 0.00003 0.00002 1.86742 A8 1.96219 0.00000 0.00003 -0.00004 -0.00001 1.96217 A9 1.91846 0.00000 -0.00001 -0.00001 -0.00002 1.91845 A10 1.92749 0.00000 -0.00003 0.00001 -0.00001 1.92748 A11 1.93276 -0.00000 -0.00002 0.00001 -0.00001 1.93275 A12 1.88997 0.00000 0.00003 -0.00000 0.00003 1.88999 A13 1.94772 0.00000 -0.00001 0.00002 0.00001 1.94773 A14 1.86440 -0.00000 0.00001 -0.00002 -0.00002 1.86438 A15 1.89911 -0.00000 0.00002 -0.00002 0.00001 1.89912 A16 1.87057 0.00000 -0.00000 0.00000 0.00000 1.87057 A17 1.86807 -0.00000 0.00001 -0.00002 -0.00001 1.86806 A18 1.91865 -0.00000 -0.00000 -0.00001 -0.00002 1.91863 A19 1.96450 0.00000 -0.00003 0.00003 0.00000 1.96451 A20 1.89751 -0.00000 0.00001 -0.00001 0.00000 1.89751 A21 1.94287 0.00000 0.00001 0.00001 0.00002 1.94288 A22 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0.00003 0.00002 0.00005 1.20025 D117 -3.02819 0.00000 0.00000 0.00002 0.00002 -3.02817 D118 -3.04610 0.00000 -0.00001 0.00002 0.00002 -3.04608 D119 -0.87235 0.00000 0.00002 0.00002 0.00004 -0.87231 D120 1.18244 0.00000 -0.00001 0.00002 0.00001 1.18245 D121 -1.04342 0.00000 -0.00004 0.00002 -0.00002 -1.04343 D122 1.07023 0.00000 -0.00005 0.00002 -0.00003 1.07020 D123 -3.12087 -0.00000 -0.00005 0.00002 -0.00003 -3.12090 D124 -0.79409 -0.00000 0.00002 0.00003 0.00005 -0.79405 D125 -2.84945 -0.00000 0.00003 0.00002 0.00005 -2.84940 D126 1.28814 0.00000 0.00003 0.00006 0.00009 1.28822 D127 -2.92838 -0.00000 -0.00001 0.00003 0.00002 -2.92835 D128 1.29945 -0.00000 0.00001 0.00002 0.00003 1.29947 D129 -0.84615 0.00000 -0.00000 0.00006 0.00006 -0.84609 D130 1.27686 -0.00000 0.00001 0.00005 0.00005 1.27692 D131 -0.77850 -0.00000 0.00002 0.00003 0.00006 -0.77844 D132 -2.92409 0.00000 0.00002 0.00008 0.00009 -2.92400 D133 0.36149 -0.00000 -0.00005 0.00002 -0.00002 0.36147 D134 -2.88714 -0.00000 0.00056 -0.00019 0.00037 -2.88677 D135 2.43418 -0.00000 -0.00008 0.00001 -0.00007 2.43410 D136 -0.81446 -0.00000 0.00053 -0.00021 0.00032 -0.81414 D137 -1.74456 -0.00000 -0.00008 0.00002 -0.00006 -1.74462 D138 1.28999 -0.00000 0.00053 -0.00020 0.00033 1.29032 D139 -2.34478 -0.00000 -0.00029 -0.00009 -0.00039 -2.34517 D140 1.87517 -0.00000 -0.00028 -0.00010 -0.00038 1.87480 D141 -0.20204 -0.00001 -0.00027 -0.00013 -0.00041 -0.20245 D142 -0.52938 0.00000 -0.00005 0.00005 0.00000 -0.52938 D143 -2.66840 0.00000 -0.00005 0.00007 0.00002 -2.66839 D144 1.51070 -0.00000 -0.00006 0.00006 -0.00001 1.51070 D145 -2.84912 -0.00000 -0.00048 0.00033 -0.00015 -2.84927 D146 1.39976 -0.00000 -0.00059 0.00040 -0.00020 1.39956 D147 -0.73765 0.00001 -0.00060 0.00035 -0.00025 -0.73790 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.129150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3282 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3247 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3349 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5445 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4601 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4777 -DE/DX = 0.0 ! ! R7 R(2,17) 1.2759 -DE/DX = 0.0 ! ! R8 R(3,7) 1.526 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4193 -DE/DX = 0.0 ! ! R10 R(3,23) 1.087 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0911 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5314 -DE/DX = 0.0 ! ! R13 R(4,9) 1.528 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5288 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4562 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5395 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4134 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0917 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5422 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4084 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0932 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5333 -DE/DX = 0.0 ! ! R23 R(7,19) 1.415 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5299 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4067 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0915 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5171 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0916 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4652 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3989 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0882 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4076 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0924 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0054 -DE/DX = 0.0 ! ! R35 R(13,32) 1.007 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0026 -DE/DX = 0.0 ! ! R37 R(14,34) 1.0026 -DE/DX = 0.0 ! ! R38 R(17,40) 1.8849 -DE/DX = 0.0 ! ! R39 R(18,35) 0.9569 -DE/DX = 0.0 ! ! R40 R(19,36) 0.9618 -DE/DX = 0.0 ! ! R41 R(20,37) 0.9564 -DE/DX = 0.0 ! ! R42 R(21,38) 0.9666 -DE/DX = 0.0 ! ! R43 R(22,39) 0.9572 -DE/DX = 0.0 ! ! R44 R(40,41) 1.0996 -DE/DX = 0.0 ! ! R45 R(41,42) 1.7713 -DE/DX = 0.0 ! ! R46 R(41,43) 1.7726 -DE/DX = 0.0 ! ! R47 R(41,44) 1.7736 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.5682 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.5653 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.8633 -DE/DX = 0.0 ! ! A4 A(11,2,15) 105.836 -DE/DX = 0.0 ! ! A5 A(11,2,16) 108.0266 -DE/DX = 0.0 ! ! A6 A(11,2,17) 113.3192 -DE/DX = 0.0 ! ! A7 A(15,2,16) 106.9942 -DE/DX = 0.0 ! ! A8 A(15,2,17) 112.425 -DE/DX = 0.0 ! ! A9 A(16,2,17) 109.9199 -DE/DX = 0.0 ! ! A10 A(7,3,22) 110.4371 -DE/DX = 0.0 ! ! A11 A(7,3,23) 110.7392 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.2872 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.5961 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.8221 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.811 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.1758 -DE/DX = 0.0 ! ! A17 A(5,4,11) 107.0325 -DE/DX = 0.0 ! ! A18 A(5,4,13) 109.9305 -DE/DX = 0.0 ! ! A19 A(9,4,11) 112.5577 -DE/DX = 0.0 ! ! A20 A(9,4,13) 108.7193 -DE/DX = 0.0 ! ! A21 A(11,4,13) 111.3181 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.7388 -DE/DX = 0.0 ! ! A23 A(4,5,18) 107.8001 -DE/DX = 0.0 ! ! A24 A(4,5,25) 108.9028 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.5137 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.6563 -DE/DX = 0.0 ! ! A27 A(18,5,25) 110.1157 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.5012 -DE/DX = 0.0 ! ! A29 A(5,6,15) 112.4051 -DE/DX = 0.0 ! ! A30 A(5,6,26) 108.4024 -DE/DX = 0.0 ! ! A31 A(7,6,15) 109.0186 -DE/DX = 0.0 ! ! A32 A(7,6,26) 110.3308 -DE/DX = 0.0 ! ! A33 A(15,6,26) 107.1556 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.8389 -DE/DX = 0.0 ! ! A35 A(3,7,8) 110.4866 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.8011 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.3054 -DE/DX = 0.0 ! ! A38 A(6,7,19) 111.099 -DE/DX = 0.0 ! ! A39 A(8,7,19) 109.2589 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.8263 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.8313 -DE/DX = 0.0 ! ! A42 A(7,8,27) 109.89 -DE/DX = 0.0 ! ! A43 A(9,8,16) 111.1936 -DE/DX = 0.0 ! ! A44 A(9,8,27) 109.4692 -DE/DX = 0.0 ! ! A45 A(16,8,27) 107.5958 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.106 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.1726 -DE/DX = 0.0 ! ! A48 A(4,9,28) 108.6127 -DE/DX = 0.0 ! ! A49 A(8,9,10) 112.6903 -DE/DX = 0.0 ! ! A50 A(8,9,28) 108.7013 -DE/DX = 0.0 ! ! A51 A(10,9,28) 106.4363 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.6968 -DE/DX = 0.0 ! ! A53 A(9,10,20) 109.5443 -DE/DX = 0.0 ! ! A54 A(9,10,29) 110.822 -DE/DX = 0.0 ! ! A55 A(12,10,20) 107.9736 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.625 -DE/DX = 0.0 ! ! A57 A(20,10,29) 111.0981 -DE/DX = 0.0 ! ! A58 A(2,11,4) 110.203 -DE/DX = 0.0 ! ! A59 A(2,11,21) 109.6857 -DE/DX = 0.0 ! ! A60 A(2,11,30) 106.5395 -DE/DX = 0.0 ! ! A61 A(4,11,21) 111.8006 -DE/DX = 0.0 ! ! A62 A(4,11,30) 108.4358 -DE/DX = 0.0 ! ! A63 A(21,11,30) 110.0312 -DE/DX = 0.0 ! ! A64 A(1,12,10) 125.4451 -DE/DX = 0.0 ! ! A65 A(1,12,31) 118.0994 -DE/DX = 0.0 ! ! A66 A(10,12,31) 116.1834 -DE/DX = 0.0 ! ! A67 A(1,13,4) 122.0736 -DE/DX = 0.0 ! ! A68 A(1,13,32) 119.5099 -DE/DX = 0.0 ! ! A69 A(4,13,32) 116.9184 -DE/DX = 0.0 ! ! A70 A(1,14,33) 120.7186 -DE/DX = 0.0 ! ! A71 A(1,14,34) 120.9871 -DE/DX = 0.0 ! ! A72 A(33,14,34) 117.721 -DE/DX = 0.0 ! ! A73 A(2,15,6) 114.2989 -DE/DX = 0.0 ! ! A74 A(2,16,8) 115.5426 -DE/DX = 0.0 ! ! A75 A(2,17,40) 106.0695 -DE/DX = 0.0 ! ! A76 A(5,18,35) 109.0099 -DE/DX = 0.0 ! ! A77 A(7,19,36) 106.2567 -DE/DX = 0.0 ! ! A78 A(10,20,37) 109.4376 -DE/DX = 0.0 ! ! A79 A(11,21,38) 103.4001 -DE/DX = 0.0 ! ! A80 A(3,22,39) 108.699 -DE/DX = 0.0 ! ! A81 A(40,41,42) 107.9716 -DE/DX = 0.0 ! ! A82 A(40,41,43) 108.176 -DE/DX = 0.0 ! ! A83 A(40,41,44) 109.6248 -DE/DX = 0.0 ! ! A84 A(42,41,43) 110.462 -DE/DX = 0.0 ! ! A85 A(42,41,44) 110.2659 -DE/DX = 0.0 ! ! A86 A(43,41,44) 110.281 -DE/DX = 0.0 ! ! A87 L(17,40,41,3,-1) 186.5563 -DE/DX = 0.0 ! ! A88 L(17,40,41,3,-2) 173.2256 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -2.198 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -175.9587 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 178.4539 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 4.6932 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 10.4244 -DE/DX = 0.0 ! ! D6 D(12,1,13,32) 176.028 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -170.2295 -DE/DX = 0.0 ! ! D8 D(14,1,13,32) -4.6258 -DE/DX = 0.0 ! ! D9 D(12,1,14,33) 178.2801 -DE/DX = 0.0 ! ! D10 D(12,1,14,34) 7.1601 -DE/DX = 0.0 ! ! D11 D(13,1,14,33) -1.0726 -DE/DX = 0.0 ! ! D12 D(13,1,14,34) -172.1926 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -61.3617 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 175.1379 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 56.0769 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 52.9561 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -70.5443 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 170.3947 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 174.9918 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 51.4914 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -67.5696 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 59.6743 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -55.3525 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -176.1184 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -58.8345 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 54.7146 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 177.0605 -DE/DX = 0.0 ! ! D28 D(11,2,17,40) 160.9775 -DE/DX = 0.0 ! ! D29 D(15,2,17,40) 41.0198 -DE/DX = 0.0 ! ! D30 D(16,2,17,40) -78.0489 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 69.7748 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) -173.2694 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -53.3257 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -54.357 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 62.5987 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) -177.4575 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) -173.5834 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -56.6276 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 63.3162 -DE/DX = 0.0 ! ! D40 D(7,3,22,39) -91.264 -DE/DX = 0.0 ! ! D41 D(23,3,22,39) 32.3737 -DE/DX = 0.0 ! ! D42 D(24,3,22,39) 151.1882 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 63.3282 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -173.8076 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -54.3525 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -57.6445 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 65.2197 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -175.3252 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -178.6773 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -55.8131 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 63.642 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -63.3879 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 171.7568 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 54.3918 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 54.0237 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -70.8316 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 171.8034 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 177.8316 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 52.9763 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -64.3888 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 62.9904 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -174.7483 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -53.2679 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -54.506 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 67.7552 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -170.7643 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -176.8602 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -54.5989 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 66.8816 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -152.6321 -DE/DX = 0.0 ! ! D71 D(5,4,13,32) 41.4119 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -35.5974 -DE/DX = 0.0 ! ! D73 D(9,4,13,32) 158.4465 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 88.9458 -DE/DX = 0.0 ! ! D75 D(11,4,13,32) -77.0103 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -64.6009 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.7273 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 174.9832 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 176.1109 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -62.5609 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 55.6951 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 53.2391 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.5672 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -67.1768 -DE/DX = 0.0 ! ! D85 D(4,5,18,35) 170.231 -DE/DX = 0.0 ! ! D86 D(6,5,18,35) -70.5159 -DE/DX = 0.0 ! ! D87 D(25,5,18,35) 51.5489 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -177.2668 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 62.6943 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -55.4785 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 59.3823 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -60.6566 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) -178.8294 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -58.0334 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -178.0723 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 63.7549 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -59.642 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 61.9617 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -178.6306 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 176.3407 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -61.7219 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 55.8619 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -62.731 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 59.2064 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 176.7902 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 56.6726 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) 178.61 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -63.8062 -DE/DX = 0.0 ! ! D109 D(3,7,19,36) 40.0562 -DE/DX = 0.0 ! ! D110 D(6,7,19,36) -83.4869 -DE/DX = 0.0 ! ! D111 D(8,7,19,36) 160.7587 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 64.7382 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -170.7151 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -52.9845 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -55.7799 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 68.7668 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -173.5027 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -174.5285 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -49.9819 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 67.7487 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -59.7834 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 61.3199 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -178.8127 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -45.4981 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -163.2616 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 73.8048 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -167.7838 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 74.4527 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -48.4809 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 73.1589 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -44.6046 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -167.5382 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 20.7121 -DE/DX = 0.0 ! ! D134 D(9,10,12,31) -165.4208 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 139.468 -DE/DX = 0.0 ! ! D136 D(20,10,12,31) -46.6649 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -99.956 -DE/DX = 0.0 ! ! D138 D(29,10,12,31) 73.9112 -DE/DX = 0.0 ! ! D139 D(9,10,20,37) -134.346 -DE/DX = 0.0 ! ! D140 D(12,10,20,37) 107.4396 -DE/DX = 0.0 ! ! D141 D(29,10,20,37) -11.5761 -DE/DX = 0.0 ! ! D142 D(2,11,21,38) -30.3313 -DE/DX = 0.0 ! ! D143 D(4,11,21,38) -152.8883 -DE/DX = 0.0 ! ! D144 D(30,11,21,38) 86.557 -DE/DX = 0.0 ! ! D145 D(2,17,41,42) -163.2423 -DE/DX = 0.0 ! ! D146 D(2,17,41,43) 80.2002 -DE/DX = 0.0 ! ! D147 D(2,17,41,44) -42.2643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093756 -0.143749 0.665952 2 6 0 0.739423 1.295213 -1.417352 3 6 0 3.343322 -0.781974 -0.291773 4 6 0 -0.759917 0.513104 0.451926 5 6 0 0.318371 0.912773 1.463278 6 6 0 1.681373 0.832337 0.752102 7 6 0 1.971473 -0.630440 0.359101 8 6 0 0.863279 -1.011238 -0.629830 9 6 0 -0.498212 -0.941661 0.064518 10 6 0 -1.617023 -1.518882 -0.781992 11 6 0 -0.635802 1.467749 -0.735772 12 7 0 -2.900471 -1.150320 -0.178776 13 7 0 -2.076228 0.603083 1.068149 14 7 0 -4.323131 0.106746 1.121783 15 8 0 1.732518 1.636691 -0.402929 16 8 0 0.917705 -0.137782 -1.731173 17 8 0 0.868166 1.991873 -2.478437 18 8 0 0.006114 2.206529 1.939212 19 8 0 1.904677 -1.483466 1.486041 20 8 0 -1.527493 -2.914904 -0.787090 21 8 0 -1.661069 1.265124 -1.678674 22 8 0 4.371265 -0.579791 0.665816 23 1 0 3.445199 -0.105987 -1.136841 24 1 0 3.441524 -1.808446 -0.648497 25 1 0 0.312102 0.197655 2.288097 26 1 0 2.449928 1.201357 1.436304 27 1 0 1.030127 -2.023375 -1.002838 28 1 0 -0.457995 -1.542791 0.974800 29 1 0 -1.581448 -1.120385 -1.793971 30 1 0 -0.670236 2.492962 -0.360035 31 1 0 -3.706133 -1.653772 -0.507777 32 1 0 -2.248687 1.398673 1.660925 33 1 0 -4.484696 0.845848 1.779682 34 1 0 -5.084197 -0.514673 0.922278 35 1 0 0.576539 2.412443 2.679380 36 1 0 2.762878 -1.428175 1.916840 37 1 0 -1.634627 -3.237422 -1.681022 38 1 0 -1.262554 1.557693 -2.509278 39 1 0 4.613330 0.346247 0.665273 40 1 0 2.721251 2.112847 -2.801534 41 6 0 3.756355 2.190662 -3.164447 42 17 0 3.835088 3.542786 -4.305951 43 17 0 4.173943 0.670423 -3.974809 44 17 0 4.847383 2.477694 -1.795948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593912 0.000000 3 C 6.539155 3.515953 0.000000 4 C 2.433941 2.520697 4.366565 0.000000 5 C 3.659861 2.936252 3.886220 1.531429 0.000000 6 C 4.874630 2.409991 2.541211 2.480305 1.539485 7 C 5.097801 2.895146 1.525965 2.962567 2.516637 8 C 4.253200 2.440337 2.513456 2.475596 2.894796 9 C 2.781230 2.954875 3.861324 1.528043 2.462167 10 C 2.483601 3.725004 5.038688 2.527084 3.834050 11 C 3.256270 1.544527 4.592583 1.528849 2.460542 12 N 1.328198 4.556702 6.255669 2.783296 4.160966 13 N 1.324720 3.818985 5.756674 1.456194 2.446659 14 N 1.334875 5.786977 7.846175 3.648332 4.723329 15 O 5.254084 1.460102 2.908090 2.864517 2.450836 16 O 4.673121 1.477750 2.893177 2.829132 3.415756 17 O 5.490436 1.275857 4.313019 3.663938 4.123572 18 O 4.093189 3.554541 5.004539 2.380444 1.413444 19 O 5.239439 4.184323 2.392157 3.486509 2.873821 20 O 3.499116 4.822989 5.340372 3.724993 4.808584 21 O 3.087844 2.414862 5.581939 2.432502 3.730174 22 O 7.477745 4.587538 1.419338 5.250637 4.391997 23 H 6.783025 3.059946 1.086958 4.537671 4.192320 24 H 6.870872 4.186310 1.091118 4.924696 4.649593 25 H 3.787847 3.888134 4.099231 2.149478 1.091677 26 H 5.756317 3.328361 2.778130 3.427214 2.151172 27 H 4.829521 3.356987 2.719845 3.428458 3.899909 28 H 2.999990 3.900060 4.078366 2.142722 2.621288 29 H 3.048297 3.370964 5.159892 2.896076 4.284007 30 H 3.725365 2.130648 5.180591 2.141766 2.607453 31 H 2.008187 5.411729 7.106441 3.781081 5.164189 32 H 2.020688 4.291304 6.311800 2.112427 2.620105 33 H 2.038237 6.141203 8.259455 3.968329 4.813943 34 H 2.040868 6.531776 8.518712 4.469558 5.614092 35 H 4.905005 4.249464 5.165961 3.217943 1.947964 36 H 6.124919 4.756894 2.373281 4.280726 3.414875 37 H 4.148272 5.123516 5.721819 4.402389 5.561020 38 H 4.041075 2.295454 5.621874 3.180022 4.323939 39 H 7.722647 4.499447 1.949805 5.380069 4.405047 40 H 7.136525 2.551888 3.881477 5.026203 5.040103 41 C 8.188128 3.599451 4.154446 6.024041 5.904961 42 Cl 9.290814 4.793613 5.921064 7.275331 7.250398 43 Cl 8.661351 4.327457 4.045262 6.630514 6.670605 44 Cl 8.717488 4.291495 3.892323 6.352509 5.795126 6 7 8 9 10 6 C 0.000000 7 C 1.542181 0.000000 8 C 2.444950 1.533325 0.000000 9 C 2.893170 2.506588 1.529907 0.000000 10 C 4.331407 3.868944 2.536288 1.517070 0.000000 11 C 2.826096 3.521225 2.898938 2.542568 3.144025 12 N 5.078460 4.929039 3.793231 2.423547 1.465245 13 N 3.777831 4.290479 3.758971 2.425623 2.852477 14 N 6.059472 6.383350 5.587206 4.104506 3.686467 15 O 1.408439 2.403678 2.796173 3.441302 4.617440 16 O 2.773261 2.392151 1.406714 2.423953 3.038623 17 O 3.527352 4.018138 3.526478 4.115730 4.623796 18 O 2.470653 3.795759 4.205798 3.698639 4.890625 19 O 2.439564 1.414959 2.405081 2.843968 4.188985 20 O 5.167954 4.333047 3.060142 2.382927 1.398899 21 O 4.155466 4.576139 3.557278 3.043166 2.925179 22 O 3.039254 2.419843 3.764414 4.919788 6.231985 23 H 2.749480 2.164431 2.782598 4.206198 5.267664 24 H 3.468940 2.136353 2.698748 4.096489 5.068587 25 H 2.153370 2.675870 3.206168 2.626586 4.011667 26 H 1.093154 2.178248 3.417885 3.894336 5.372209 27 H 3.414532 2.163626 1.091511 2.155267 2.703829 28 H 3.204329 2.667169 2.145496 1.091599 2.104813 29 H 4.576200 4.183182 2.709950 2.158547 1.088195 30 H 3.086194 4.153483 3.834563 3.465036 4.143591 31 H 6.065744 5.833858 4.615980 3.335473 2.111343 32 H 4.073336 4.860226 4.554070 3.330142 3.857327 33 H 6.251120 6.773448 6.152670 4.693510 4.514163 34 H 6.900459 7.079057 6.166691 4.685011 3.991775 35 H 2.726132 4.072920 4.770187 4.386640 5.678744 36 H 2.763364 1.920743 3.204347 3.781864 5.145430 37 H 5.786094 4.895142 3.507198 3.099817 1.939573 38 H 4.453027 4.845044 3.827649 3.668163 3.546051 39 H 2.973247 2.833208 4.193202 5.305420 6.662626 40 H 3.917829 4.251753 4.234179 5.282918 6.007382 41 C 4.635726 4.853844 5.004631 6.191850 6.950540 42 Cl 6.129349 6.530817 6.563889 7.615034 8.231906 43 Cl 5.346290 5.032484 4.997737 6.383104 6.965805 44 Cl 4.384448 4.751378 5.422690 6.612769 7.667417 11 12 13 14 15 11 C 0.000000 12 N 3.506174 0.000000 13 N 2.465077 2.304044 0.000000 14 N 4.347325 2.301224 2.301694 0.000000 15 O 2.397554 5.411308 4.211765 6.429336 0.000000 16 O 2.445800 4.244247 4.165179 5.972060 2.361548 17 O 2.360828 5.418896 4.814194 6.592787 2.276179 18 O 2.848402 4.919609 2.768744 4.880537 2.964931 19 O 4.483320 5.096277 4.513970 6.437938 3.651469 20 O 4.472739 2.317082 4.014878 4.537593 5.611797 21 O 1.407584 3.101642 2.855817 4.033729 3.644450 22 O 5.588165 7.342818 6.567437 8.733370 3.608045 23 H 4.392274 6.502003 5.987564 8.092810 2.551240 24 H 5.231220 6.393330 6.261624 8.190953 3.853566 25 H 3.414007 4.268855 2.712336 4.780579 3.366010 26 H 3.782936 6.063467 4.580345 6.868145 2.021626 27 H 3.877447 4.109854 4.564725 6.140749 3.774828 28 H 3.467135 2.729553 2.689269 4.204979 4.099462 29 H 2.951689 2.085562 3.377407 4.186203 4.529772 30 H 1.092441 4.275548 2.754663 4.607977 2.551131 31 H 4.384382 1.005384 3.198988 2.477009 6.357442 32 H 2.889693 3.210404 1.007020 2.502612 4.490672 33 H 4.639855 3.214034 2.523080 1.002600 6.636488 34 H 5.144642 2.526861 3.212247 1.002589 7.269948 35 H 3.745061 5.740378 3.592635 5.634635 3.382117 36 H 5.193626 6.045025 5.316318 7.293806 3.979494 37 H 4.902018 2.866199 4.743672 5.125156 6.060376 38 H 1.883144 3.930311 3.790953 4.965580 3.662431 39 H 5.547439 7.707745 6.706599 8.951318 3.332474 40 H 3.994162 7.009342 6.345837 8.309042 2.637731 41 C 5.070711 8.024320 7.379315 9.380435 3.468253 42 Cl 6.086116 9.188393 8.512723 10.383794 4.825720 43 Cl 5.853268 8.232394 8.031227 9.924377 4.433121 44 Cl 5.675322 8.706720 7.723575 9.911250 3.514281 16 17 18 19 20 16 O 0.000000 17 O 2.257497 0.000000 18 O 4.449553 4.506089 0.000000 19 O 3.624285 5.373027 4.174443 0.000000 20 O 3.818729 5.716319 6.001146 4.358432 0.000000 21 O 2.936150 2.750421 4.093268 5.503155 4.276143 22 O 4.227056 5.363906 5.332885 2.751991 6.508382 23 H 2.596626 3.583573 5.161118 3.339187 5.721888 24 H 3.214494 4.940980 5.883733 2.650238 5.092602 25 H 4.078456 5.123306 2.061777 2.450664 4.746463 26 H 3.764826 4.295589 2.689891 2.740082 6.140600 27 H 2.024493 4.280870 5.253223 2.692741 2.717130 28 H 3.344980 5.116386 3.899089 2.418079 2.476040 29 H 2.686115 4.019360 5.246463 4.800351 2.058402 30 H 3.364877 2.665595 2.413717 5.084305 5.492020 31 H 5.017450 6.172393 5.888163 5.956971 2.532773 32 H 4.888053 5.215455 2.411266 5.058433 5.011970 33 H 6.517635 6.935278 4.695133 6.807056 5.429238 34 H 6.573102 7.299195 5.860918 7.078188 4.618787 35 H 5.106175 5.183146 0.956887 4.285571 6.695072 36 H 4.286930 5.882612 4.561943 0.961849 5.284778 37 H 4.015555 5.851954 6.740529 5.062936 0.956353 38 H 2.869427 2.174725 4.671143 5.936545 4.800026 39 H 4.431127 5.159192 5.129329 3.370210 7.103110 40 H 3.076327 1.884928 5.464012 5.655401 6.883901 41 C 3.941302 2.975191 6.333395 6.209264 7.722544 42 Cl 5.356042 3.814153 7.446387 7.908025 9.101726 43 Cl 4.036111 3.861804 7.396356 6.293623 7.451343 44 Cl 4.720941 4.066446 6.120690 5.926362 8.410526 21 22 23 24 25 21 O 0.000000 22 O 6.729740 0.000000 23 H 5.314838 2.081265 0.000000 24 H 6.045209 2.025199 1.771119 0.000000 25 H 4.557210 4.439934 4.651741 4.737226 0.000000 26 H 5.158241 2.730874 3.052997 3.793227 2.510631 27 H 4.302734 4.003941 3.086569 2.446750 4.034698 28 H 4.046319 4.934024 4.664586 4.232248 2.312348 29 H 2.389621 6.463558 5.169913 5.197671 4.688927 30 H 2.056245 5.992572 4.928973 5.957508 3.639509 31 H 3.751432 8.232564 7.343903 7.150716 5.233633 32 H 3.393531 6.980567 6.520110 6.928026 2.897142 33 H 4.484293 9.038871 8.502666 8.704384 4.867023 34 H 4.653002 9.459163 8.783939 8.765221 5.611855 35 H 5.031487 5.235251 5.397708 6.090880 2.264578 36 H 6.304989 2.207198 3.396868 2.680693 2.964365 37 H 4.502625 6.974338 5.992216 5.373583 5.598519 38 H 0.966599 6.811019 5.178258 6.076327 5.229154 39 H 6.760659 0.957153 2.194689 2.782413 4.599587 40 H 4.602628 4.689922 2.866798 4.531104 5.947798 41 C 5.693208 4.767016 3.079383 4.735186 6.750199 42 Cl 6.503696 6.480863 4.848588 6.493654 8.190408 43 Cl 6.298673 4.810133 3.031162 4.212551 7.373013 44 Cl 6.621482 3.954135 3.012632 4.654469 6.515119 26 27 28 29 30 26 H 0.000000 27 H 4.285341 0.000000 28 H 4.024842 2.521215 0.000000 29 H 5.663670 2.874302 3.017726 0.000000 30 H 3.824984 4.868443 4.256071 3.992838 0.000000 31 H 7.058916 4.776385 3.572219 2.540292 5.141391 32 H 4.708117 5.436605 3.511347 4.327490 2.788055 33 H 6.952216 6.810884 4.750553 5.006587 4.673486 34 H 7.744160 6.585379 4.739359 4.473717 5.493018 35 H 2.553734 5.782816 4.429417 6.094970 3.286179 36 H 2.691337 3.446912 3.357767 5.721714 5.687332 37 H 6.789998 3.005788 3.362979 2.120715 5.959225 38 H 5.429283 4.511075 4.732771 2.790243 2.417606 39 H 2.450717 4.608367 5.420573 6.824527 5.794456 40 H 4.343236 4.817006 6.142638 5.475600 4.196140 41 C 4.883890 5.464703 6.988046 6.429104 5.248887 42 Cl 6.354089 7.054113 8.495881 7.575887 6.080323 43 Cl 5.703882 5.096346 7.131046 6.409959 6.313028 44 Cl 4.221881 5.954837 7.210297 7.367228 5.701421 31 32 33 34 35 31 H 0.000000 32 H 4.018064 0.000000 33 H 3.476597 2.306394 0.000000 34 H 2.289468 3.499516 1.716263 0.000000 35 H 6.710690 3.169681 5.373990 6.610548 0.000000 36 H 6.912146 5.759544 7.597192 7.962426 4.484629 37 H 2.859299 5.747961 6.064030 5.107844 7.471502 38 H 4.504508 4.288163 5.411478 5.538522 5.570910 39 H 8.636527 7.013288 9.179629 9.739059 4.962004 40 H 7.794871 6.717431 8.632410 9.038565 5.893214 41 C 8.804902 7.744158 9.704012 10.108190 6.656631 42 Cl 9.914653 8.787101 10.654914 11.106349 7.790422 43 Cl 8.917276 8.575665 10.397931 10.540355 7.762358 44 Cl 9.585981 7.966710 10.125994 10.722840 6.186513 36 37 38 39 40 36 H 0.000000 37 H 5.962888 0.000000 38 H 6.686556 4.880325 0.000000 39 H 2.852922 7.575273 6.787591 0.000000 40 H 5.899460 6.989607 4.032904 4.326615 0.000000 41 C 6.316839 7.792774 5.100916 4.336246 1.099636 42 Cl 8.036368 9.098310 5.758001 5.961257 2.355552 43 Cl 6.411454 7.366967 5.700047 4.672100 2.359550 44 Cl 5.778042 8.642466 6.219853 3.264270 2.380074 41 42 43 44 41 C 0.000000 42 Cl 1.771290 0.000000 43 Cl 1.772624 2.911176 0.000000 44 Cl 1.773561 2.908483 2.909843 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405464 -0.938065 0.235450 2 6 0 -0.188047 -0.889126 0.199590 3 6 0 -1.158122 2.373628 -0.680933 4 6 0 2.160362 -0.113316 0.686423 5 6 0 1.597671 0.934685 1.650967 6 6 0 0.170213 1.279152 1.188667 7 6 0 0.226088 1.948296 -0.199659 8 6 0 0.817647 0.888241 -1.136371 9 6 0 2.239715 0.539400 -0.692918 10 6 0 2.968794 -0.332458 -1.697810 11 6 0 1.206126 -1.307438 0.716173 12 7 0 4.187502 -0.852026 -1.071914 13 7 0 3.502762 -0.497967 1.099351 14 7 0 5.550575 -1.461179 0.679255 15 8 0 -0.659827 0.143502 1.117741 16 8 0 -0.013105 -0.246843 -1.119733 17 8 0 -1.004593 -1.864721 0.103260 18 8 0 1.652870 0.394619 2.955997 19 8 0 1.072117 3.082370 -0.184813 20 8 0 3.345936 0.440354 -2.801189 21 8 0 1.692032 -2.384079 -0.049356 22 8 0 -1.639409 3.461478 0.093318 23 1 0 -1.847261 1.533268 -0.661972 24 1 0 -1.068469 2.732012 -1.707608 25 1 0 2.211067 1.835763 1.591283 26 1 0 -0.274891 1.958688 1.920170 27 1 0 0.838332 1.267027 -2.159840 28 1 0 2.816484 1.462370 -0.608944 29 1 0 2.348726 -1.173349 -2.002090 30 1 0 1.072699 -1.617244 1.755232 31 1 0 4.868884 -1.253004 -1.692987 32 1 0 3.657229 -0.625341 2.086268 33 1 0 5.744043 -1.511031 1.661748 34 1 0 6.292336 -1.692249 0.045550 35 1 0 1.450467 1.084375 3.587585 36 1 0 0.539214 3.811541 0.146061 37 1 0 3.132228 -0.029083 -3.606526 38 1 0 0.888247 -2.849869 -0.316345 39 1 0 -2.141196 3.114816 0.831001 40 1 0 -2.726832 -1.100439 0.051099 41 6 0 -3.775297 -0.796665 -0.081722 42 17 0 -4.800044 -2.193048 0.289058 43 17 0 -3.996564 -0.295897 -1.767684 44 17 0 -4.149217 0.547680 1.013010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022991 0.1074748 0.1006769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.70231-101.70108-101.70023 -19.27930 -19.26892 Alpha occ. eigenvalues -- -19.26052 -19.25814 -19.24691 -19.24177 -19.23843 Alpha occ. eigenvalues -- -19.15376 -14.49867 -14.49833 -14.49723 -10.46315 Alpha occ. eigenvalues -- -10.43867 -10.39718 -10.39678 -10.35577 -10.35076 Alpha occ. eigenvalues -- -10.34161 -10.34015 -10.33758 -10.32543 -10.32355 Alpha occ. eigenvalues -- -10.30811 -9.58808 -9.58689 -9.58605 -7.33472 Alpha occ. eigenvalues -- -7.33353 -7.33272 -7.32577 -7.32549 -7.32453 Alpha occ. eigenvalues -- -7.32431 -7.32365 -7.32346 -1.18571 -1.17730 Alpha occ. eigenvalues -- -1.15686 -1.15097 -1.14787 -1.12724 -1.12434 Alpha occ. eigenvalues -- -1.09666 -1.05534 -1.04529 -1.04213 -1.02671 Alpha occ. eigenvalues -- -0.94031 -0.92451 -0.92382 -0.87893 -0.86661 Alpha occ. eigenvalues -- -0.81548 -0.81031 -0.77429 -0.76235 -0.73784 Alpha occ. eigenvalues -- -0.72137 -0.71519 -0.70338 -0.68554 -0.67595 Alpha occ. eigenvalues -- -0.65759 -0.63704 -0.63034 -0.62110 -0.61452 Alpha occ. eigenvalues -- -0.60836 -0.60486 -0.60069 -0.58228 -0.57955 Alpha occ. eigenvalues -- -0.57107 -0.56836 -0.55868 -0.55707 -0.54405 Alpha occ. eigenvalues -- -0.54331 -0.54116 -0.52423 -0.51648 -0.51045 Alpha occ. eigenvalues -- -0.49595 -0.48626 -0.48095 -0.46670 -0.46211 Alpha occ. eigenvalues -- -0.45553 -0.44906 -0.44592 -0.43180 -0.42763 Alpha occ. eigenvalues -- -0.42746 -0.42232 -0.41654 -0.41337 -0.40297 Alpha occ. eigenvalues -- -0.39556 -0.39491 -0.39202 -0.38767 -0.37859 Alpha occ. eigenvalues -- -0.37754 -0.37375 -0.37126 -0.35156 -0.33922 Alpha occ. eigenvalues -- -0.32523 -0.32089 -0.29783 Alpha virt. eigenvalues -- 0.05578 0.06621 0.08592 0.09814 0.10491 Alpha virt. eigenvalues -- 0.10570 0.10657 0.11528 0.12805 0.13874 Alpha virt. eigenvalues -- 0.14045 0.14621 0.15518 0.15843 0.17354 Alpha virt. eigenvalues -- 0.17756 0.18546 0.18956 0.19650 0.19903 Alpha virt. eigenvalues -- 0.21097 0.21548 0.21596 0.22239 0.22515 Alpha virt. eigenvalues -- 0.23295 0.23762 0.24307 0.24697 0.24929 Alpha virt. eigenvalues -- 0.25592 0.26572 0.26856 0.27291 0.27641 Alpha virt. eigenvalues -- 0.27953 0.29104 0.29437 0.30148 0.30803 Alpha virt. eigenvalues -- 0.31139 0.31443 0.31621 0.32026 0.33293 Alpha virt. eigenvalues -- 0.33809 0.34008 0.34269 0.35249 0.35860 Alpha virt. eigenvalues -- 0.36103 0.36320 0.36905 0.37191 0.37399 Alpha virt. eigenvalues -- 0.37449 0.37874 0.37957 0.38236 0.38555 Alpha virt. eigenvalues -- 0.39391 0.39635 0.39846 0.40094 0.40479 Alpha virt. eigenvalues -- 0.41005 0.41130 0.41432 0.41594 0.41931 Alpha virt. eigenvalues -- 0.42116 0.42873 0.43157 0.43597 0.43883 Alpha virt. eigenvalues -- 0.44513 0.44546 0.45055 0.45162 0.45346 Alpha virt. eigenvalues -- 0.46120 0.46323 0.46848 0.47020 0.47526 Alpha virt. eigenvalues -- 0.47911 0.48074 0.48641 0.48812 0.49215 Alpha virt. eigenvalues -- 0.49534 0.49798 0.49908 0.50092 0.50784 Alpha virt. eigenvalues -- 0.50949 0.51187 0.51727 0.52440 0.53019 Alpha virt. eigenvalues -- 0.53388 0.53525 0.53804 0.54304 0.54388 Alpha virt. eigenvalues -- 0.54986 0.55288 0.55662 0.56511 0.56927 Alpha virt. eigenvalues -- 0.57326 0.57886 0.58227 0.58561 0.59358 Alpha virt. eigenvalues -- 0.59813 0.60811 0.61313 0.61739 0.62229 Alpha virt. eigenvalues -- 0.63066 0.63724 0.63934 0.65036 0.65501 Alpha virt. eigenvalues -- 0.66359 0.66877 0.67078 0.67582 0.67965 Alpha virt. eigenvalues -- 0.68185 0.69032 0.69688 0.70242 0.70565 Alpha virt. eigenvalues -- 0.70771 0.70950 0.71343 0.72259 0.72521 Alpha virt. eigenvalues -- 0.73317 0.73759 0.74143 0.74637 0.74686 Alpha virt. eigenvalues -- 0.74995 0.76378 0.77189 0.77488 0.78262 Alpha virt. eigenvalues -- 0.78929 0.79724 0.79876 0.80635 0.80765 Alpha virt. eigenvalues -- 0.81539 0.82477 0.82950 0.83363 0.83941 Alpha virt. eigenvalues -- 0.84384 0.85190 0.85443 0.85739 0.87135 Alpha virt. eigenvalues -- 0.87465 0.88186 0.88582 0.89276 0.90113 Alpha virt. eigenvalues -- 0.90438 0.90566 0.91006 0.91430 0.92583 Alpha virt. eigenvalues -- 0.92959 0.93863 0.94773 0.95272 0.96658 Alpha virt. eigenvalues -- 0.96851 0.96979 0.98322 0.98872 0.99542 Alpha virt. eigenvalues -- 1.00019 1.00405 1.00545 1.01558 1.02025 Alpha virt. eigenvalues -- 1.02311 1.03351 1.04123 1.04351 1.04933 Alpha virt. eigenvalues -- 1.05926 1.06460 1.06968 1.07472 1.07531 Alpha virt. eigenvalues -- 1.08999 1.10428 1.10461 1.11378 1.11659 Alpha virt. eigenvalues -- 1.11999 1.12380 1.13177 1.13848 1.14416 Alpha virt. eigenvalues -- 1.15113 1.15223 1.15968 1.16361 1.16704 Alpha virt. eigenvalues -- 1.17225 1.17992 1.18511 1.19583 1.19797 Alpha virt. eigenvalues -- 1.20327 1.20473 1.21853 1.22171 1.22456 Alpha virt. eigenvalues -- 1.23469 1.24194 1.24293 1.24860 1.25854 Alpha virt. eigenvalues -- 1.26687 1.26987 1.27479 1.28229 1.29225 Alpha virt. eigenvalues -- 1.29752 1.30048 1.30291 1.31546 1.31857 Alpha virt. eigenvalues -- 1.32955 1.33732 1.34362 1.34685 1.34949 Alpha virt. eigenvalues -- 1.35879 1.36607 1.36701 1.37663 1.38456 Alpha virt. eigenvalues -- 1.38906 1.39331 1.40049 1.40257 1.41589 Alpha virt. eigenvalues -- 1.42089 1.42884 1.43711 1.44057 1.44351 Alpha virt. eigenvalues -- 1.44821 1.45524 1.45787 1.46003 1.47089 Alpha virt. eigenvalues -- 1.48258 1.48706 1.48904 1.49427 1.50169 Alpha virt. eigenvalues -- 1.50684 1.51437 1.51944 1.53574 1.53856 Alpha virt. eigenvalues -- 1.54308 1.55480 1.56082 1.56590 1.57906 Alpha virt. eigenvalues -- 1.58256 1.59518 1.60283 1.61989 1.62307 Alpha virt. eigenvalues -- 1.62849 1.64207 1.64635 1.65237 1.65440 Alpha virt. eigenvalues -- 1.65823 1.66471 1.67722 1.68963 1.69655 Alpha virt. eigenvalues -- 1.70205 1.71731 1.72087 1.72838 1.73799 Alpha virt. eigenvalues -- 1.74343 1.75184 1.75839 1.76807 1.77283 Alpha virt. eigenvalues -- 1.77584 1.78682 1.78725 1.80280 1.80789 Alpha virt. eigenvalues -- 1.81235 1.82923 1.83210 1.84142 1.84438 Alpha virt. eigenvalues -- 1.84819 1.85067 1.85370 1.85866 1.86380 Alpha virt. eigenvalues -- 1.86892 1.87025 1.87489 1.88255 1.89998 Alpha virt. eigenvalues -- 1.90311 1.90613 1.91569 1.92596 1.92972 Alpha virt. eigenvalues -- 1.93472 1.93806 1.94018 1.94780 1.95139 Alpha virt. eigenvalues -- 1.95960 1.97139 1.97279 1.98294 1.98703 Alpha virt. eigenvalues -- 1.99428 2.00943 2.01244 2.02440 2.02485 Alpha virt. eigenvalues -- 2.03481 2.03954 2.04884 2.05715 2.06170 Alpha virt. eigenvalues -- 2.06520 2.07188 2.07967 2.08326 2.09794 Alpha virt. eigenvalues -- 2.10971 2.11249 2.11397 2.11582 2.12793 Alpha virt. eigenvalues -- 2.13444 2.14133 2.14273 2.14523 2.15231 Alpha virt. eigenvalues -- 2.15382 2.16657 2.17332 2.17458 2.17584 Alpha virt. eigenvalues -- 2.17987 2.18496 2.18894 2.19167 2.19772 Alpha virt. eigenvalues -- 2.20476 2.21318 2.21560 2.22064 2.22516 Alpha virt. eigenvalues -- 2.23338 2.23733 2.24750 2.25167 2.25923 Alpha virt. eigenvalues -- 2.26762 2.27510 2.28202 2.28605 2.28909 Alpha virt. eigenvalues -- 2.29614 2.29757 2.30001 2.30165 2.31212 Alpha virt. eigenvalues -- 2.31354 2.32304 2.32660 2.33309 2.33653 Alpha virt. eigenvalues -- 2.34009 2.34353 2.35002 2.35722 2.36593 Alpha virt. eigenvalues -- 2.37023 2.37877 2.38536 2.39502 2.39936 Alpha virt. eigenvalues -- 2.40644 2.41434 2.41782 2.42137 2.42824 Alpha virt. eigenvalues -- 2.43756 2.44460 2.46086 2.46257 2.46393 Alpha virt. eigenvalues -- 2.46850 2.49005 2.49525 2.50770 2.50839 Alpha virt. eigenvalues -- 2.52787 2.55753 2.56099 2.56394 2.58446 Alpha virt. eigenvalues -- 2.58679 2.59253 2.60700 2.61828 2.62817 Alpha virt. eigenvalues -- 2.63393 2.63907 2.65741 2.66647 2.67254 Alpha virt. eigenvalues -- 2.68242 2.68683 2.69153 2.70670 2.72062 Alpha virt. eigenvalues -- 2.72554 2.73009 2.74330 2.74873 2.75536 Alpha virt. eigenvalues -- 2.76043 2.78103 2.78658 2.79587 2.80870 Alpha virt. eigenvalues -- 2.81405 2.82914 2.83532 2.84200 2.84987 Alpha virt. eigenvalues -- 2.85675 2.87516 2.88360 2.89171 2.89403 Alpha virt. eigenvalues -- 2.89810 2.91167 2.91582 2.92017 2.93469 Alpha virt. eigenvalues -- 2.94224 2.94842 2.95143 2.96139 2.96568 Alpha virt. eigenvalues -- 2.97503 2.98013 3.00392 3.00993 3.01709 Alpha virt. eigenvalues -- 3.02532 3.02908 3.03510 3.04174 3.05163 Alpha virt. eigenvalues -- 3.05454 3.06638 3.07338 3.07776 3.07805 Alpha virt. eigenvalues -- 3.09205 3.10021 3.11380 3.11873 3.12216 Alpha virt. eigenvalues -- 3.12991 3.13154 3.13792 3.15036 3.15389 Alpha virt. eigenvalues -- 3.15885 3.15937 3.17425 3.17963 3.19073 Alpha virt. eigenvalues -- 3.19798 3.20270 3.20482 3.21592 3.22238 Alpha virt. eigenvalues -- 3.22689 3.23329 3.23621 3.24736 3.25211 Alpha virt. eigenvalues -- 3.25809 3.26770 3.27638 3.28251 3.28575 Alpha virt. eigenvalues -- 3.29553 3.30182 3.31451 3.31791 3.32133 Alpha virt. eigenvalues -- 3.32663 3.33388 3.34027 3.34115 3.34963 Alpha virt. eigenvalues -- 3.35031 3.36290 3.36734 3.37436 3.37870 Alpha virt. eigenvalues -- 3.38944 3.39300 3.39847 3.40196 3.41522 Alpha virt. eigenvalues -- 3.42127 3.42531 3.43409 3.43799 3.44108 Alpha virt. eigenvalues -- 3.44436 3.44764 3.45217 3.45964 3.46384 Alpha virt. eigenvalues -- 3.46893 3.47260 3.47888 3.48119 3.48936 Alpha virt. eigenvalues -- 3.49645 3.49953 3.50676 3.51516 3.51745 Alpha virt. eigenvalues -- 3.52488 3.53064 3.53613 3.53801 3.54560 Alpha virt. eigenvalues -- 3.55648 3.56486 3.56828 3.57607 3.57823 Alpha virt. eigenvalues -- 3.58779 3.59430 3.60066 3.60741 3.61387 Alpha virt. eigenvalues -- 3.62478 3.63125 3.63590 3.64469 3.65446 Alpha virt. eigenvalues -- 3.65896 3.66300 3.67014 3.67613 3.67941 Alpha virt. eigenvalues -- 3.68044 3.69712 3.70035 3.70143 3.70790 Alpha virt. eigenvalues -- 3.71911 3.72610 3.73146 3.74140 3.75362 Alpha virt. eigenvalues -- 3.75663 3.76670 3.77438 3.78142 3.78850 Alpha virt. eigenvalues -- 3.79251 3.80057 3.80715 3.81521 3.82378 Alpha virt. eigenvalues -- 3.82475 3.82967 3.84178 3.84420 3.85414 Alpha virt. eigenvalues -- 3.86320 3.86546 3.87343 3.87914 3.88368 Alpha virt. eigenvalues -- 3.89465 3.90453 3.90782 3.91245 3.92578 Alpha virt. eigenvalues -- 3.93262 3.94116 3.94220 3.95177 3.95924 Alpha virt. eigenvalues -- 3.96567 3.96944 3.97624 3.98297 3.98323 Alpha virt. eigenvalues -- 3.99335 4.00925 4.01501 4.02088 4.02605 Alpha virt. eigenvalues -- 4.03316 4.03739 4.04443 4.04630 4.05252 Alpha virt. eigenvalues -- 4.06335 4.06782 4.06887 4.07993 4.08903 Alpha virt. eigenvalues -- 4.09240 4.09566 4.10369 4.11042 4.11913 Alpha virt. eigenvalues -- 4.12529 4.12949 4.13722 4.15443 4.15581 Alpha virt. eigenvalues -- 4.16302 4.16725 4.17251 4.17882 4.18773 Alpha virt. eigenvalues -- 4.19544 4.20319 4.20674 4.21306 4.21673 Alpha virt. eigenvalues -- 4.22610 4.23564 4.23939 4.24285 4.25449 Alpha virt. eigenvalues -- 4.25773 4.26717 4.27425 4.27972 4.28677 Alpha virt. eigenvalues -- 4.29289 4.30240 4.31252 4.32271 4.32480 Alpha virt. eigenvalues -- 4.33209 4.33898 4.35220 4.35899 4.36716 Alpha virt. eigenvalues -- 4.36863 4.38151 4.38876 4.39246 4.39748 Alpha virt. eigenvalues -- 4.41146 4.42639 4.42851 4.44139 4.44613 Alpha virt. eigenvalues -- 4.45395 4.45570 4.46341 4.48540 4.49590 Alpha virt. eigenvalues -- 4.50441 4.51058 4.52670 4.53559 4.55128 Alpha virt. eigenvalues -- 4.55614 4.56455 4.57114 4.57664 4.58539 Alpha virt. eigenvalues -- 4.60118 4.60721 4.61781 4.62318 4.62811 Alpha virt. eigenvalues -- 4.64382 4.65761 4.66324 4.67111 4.67533 Alpha virt. eigenvalues -- 4.68797 4.70529 4.71772 4.73341 4.74125 Alpha virt. eigenvalues -- 4.74784 4.75705 4.76174 4.78088 4.78510 Alpha virt. eigenvalues -- 4.80085 4.81695 4.82622 4.83146 4.84716 Alpha virt. eigenvalues -- 4.85916 4.87578 4.87914 4.88597 4.89240 Alpha virt. eigenvalues -- 4.90659 4.90864 4.92096 4.92997 4.94036 Alpha virt. eigenvalues -- 4.94157 4.94920 4.95696 4.96902 4.97728 Alpha virt. eigenvalues -- 4.99683 5.00537 5.01065 5.01780 5.03428 Alpha virt. eigenvalues -- 5.04816 5.05708 5.06055 5.06412 5.07624 Alpha virt. eigenvalues -- 5.08763 5.09419 5.09963 5.11071 5.11362 Alpha virt. eigenvalues -- 5.12817 5.14000 5.14634 5.15106 5.16321 Alpha virt. eigenvalues -- 5.16992 5.17184 5.20130 5.21415 5.22366 Alpha virt. eigenvalues -- 5.24278 5.24815 5.24943 5.25489 5.26766 Alpha virt. eigenvalues -- 5.27542 5.27613 5.28475 5.29637 5.30676 Alpha virt. eigenvalues -- 5.32586 5.33344 5.34327 5.35212 5.36579 Alpha virt. eigenvalues -- 5.38993 5.39834 5.40747 5.42126 5.43663 Alpha virt. eigenvalues -- 5.44387 5.45141 5.46941 5.48493 5.49987 Alpha virt. eigenvalues -- 5.50977 5.51334 5.53025 5.54155 5.55828 Alpha virt. eigenvalues -- 5.57748 5.59027 5.60608 5.60956 5.62774 Alpha virt. eigenvalues -- 5.63782 5.64739 5.66716 5.67262 5.67971 Alpha virt. eigenvalues -- 5.68953 5.70134 5.70753 5.72300 5.73619 Alpha virt. eigenvalues -- 5.74492 5.75348 5.75877 5.77011 5.78138 Alpha virt. eigenvalues -- 5.78846 5.79565 5.81269 5.81772 5.83487 Alpha virt. eigenvalues -- 5.84438 5.85450 5.86093 5.87693 5.89013 Alpha virt. eigenvalues -- 5.89457 5.90083 5.91810 5.93290 5.95020 Alpha virt. eigenvalues -- 5.95767 5.99330 6.01237 6.02545 6.04528 Alpha virt. eigenvalues -- 6.04578 6.05355 6.05853 6.07754 6.09936 Alpha virt. eigenvalues -- 6.11871 6.12372 6.14087 6.16093 6.18221 Alpha virt. eigenvalues -- 6.20264 6.20360 6.23292 6.26423 6.27164 Alpha virt. eigenvalues -- 6.28447 6.36584 6.37994 6.47052 6.47958 Alpha virt. eigenvalues -- 6.48776 6.61763 6.62858 6.64112 6.64255 Alpha virt. eigenvalues -- 6.64611 6.65781 6.67720 6.71191 6.72346 Alpha virt. eigenvalues -- 6.72554 6.75117 6.76247 6.77043 6.80183 Alpha virt. eigenvalues -- 6.80824 6.81761 6.82702 6.83851 6.84007 Alpha virt. eigenvalues -- 6.84867 6.85574 6.86076 6.86251 6.87339 Alpha virt. eigenvalues -- 6.90032 6.90776 6.92727 6.95803 6.97418 Alpha virt. eigenvalues -- 7.01299 7.02570 7.04527 7.05610 7.06637 Alpha virt. eigenvalues -- 7.07694 7.09617 7.10682 7.11131 7.15576 Alpha virt. eigenvalues -- 7.16259 7.18396 7.18722 7.19634 7.22697 Alpha virt. eigenvalues -- 7.24325 7.26256 7.28532 7.30493 7.46618 Alpha virt. eigenvalues -- 7.48145 7.50033 7.50630 7.51882 7.55276 Alpha virt. eigenvalues -- 7.58835 7.59380 7.60981 7.64466 7.67359 Alpha virt. eigenvalues -- 7.69529 7.70236 7.74245 8.11888 8.14317 Alpha virt. eigenvalues -- 8.15387 8.15631 8.16685 8.19524 8.20625 Alpha virt. eigenvalues -- 8.21959 8.25371 8.26728 8.29251 8.30771 Alpha virt. eigenvalues -- 8.36893 8.37876 8.39997 10.83291 10.84061 Alpha virt. eigenvalues -- 10.84707 10.88542 10.92445 10.93656 11.34202 Alpha virt. eigenvalues -- 11.41168 11.44527 22.39488 23.06103 23.23607 Alpha virt. eigenvalues -- 23.30311 23.35493 23.38182 23.42799 23.46517 Alpha virt. eigenvalues -- 23.51635 23.55246 23.64293 23.66700 25.28794 Alpha virt. eigenvalues -- 25.42854 25.62928 32.87105 33.06667 33.62739 Alpha virt. eigenvalues -- 44.22524 44.25748 44.31670 44.46339 44.51289 Alpha virt. eigenvalues -- 44.53173 44.77346 44.82372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.402129 0.004623 -0.000023 -0.061049 0.000528 0.000244 2 C 0.004623 4.908834 0.023803 -0.020258 0.135969 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-0.000686 0.000002 0.000001 -0.000657 -0.073961 8 C -0.000793 -0.001226 -0.000015 -0.000007 -0.000366 0.020349 9 C 0.007826 0.007692 0.000247 -0.000126 -0.000091 -0.001346 10 C -0.021987 0.002570 -0.000117 -0.000267 0.000041 -0.000016 11 C 0.001192 -0.003768 -0.000111 0.000106 0.007769 -0.000064 12 N 0.372554 0.002483 0.004159 -0.005269 0.000002 -0.000001 13 N 0.004532 0.386086 -0.005368 0.003520 0.002425 0.000000 14 N -0.007986 -0.006382 0.403690 0.402366 0.000001 -0.000000 15 O 0.000000 -0.000114 0.000000 0.000000 0.000062 -0.000078 16 O 0.000050 0.000076 0.000000 0.000000 0.000025 -0.000540 17 O -0.000000 0.000006 0.000000 -0.000000 -0.000002 -0.000002 18 O -0.000001 0.025188 -0.000098 -0.000000 0.335082 -0.000025 19 O 0.000001 0.000025 -0.000000 0.000000 0.000033 0.342667 20 O 0.012922 0.000006 0.000011 -0.000072 -0.000000 -0.000006 21 O 0.000128 -0.000135 -0.000058 -0.000026 0.000007 0.000000 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.029723 23 H 0.000000 0.000000 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-0.000003 -0.002125 40 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000004 -0.000003 41 C 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000001 42 Cl 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 Cl 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 44 Cl 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 38 39 40 41 42 1 C -0.000439 -0.001537 0.000000 0.000001 -0.000000 0.000000 2 C 0.000039 -0.012914 -0.000399 -0.021414 -0.001371 0.001685 3 C -0.000002 -0.000045 -0.034708 -0.000489 -0.000362 0.000213 4 C -0.001804 0.011593 -0.000079 -0.000258 0.000070 0.000001 5 C 0.000119 -0.002555 0.000661 0.001037 -0.000294 -0.000004 6 C -0.000005 0.001836 0.008184 -0.001881 -0.001322 0.000062 7 C 0.000169 -0.000224 0.001826 -0.000594 0.001752 -0.000049 8 C 0.003870 -0.003587 0.000175 -0.000093 -0.002301 0.000058 9 C 0.025940 0.010617 0.000110 0.000020 0.000283 -0.000004 10 C -0.068843 -0.004934 0.000000 0.000009 0.000007 -0.000000 11 C -0.000046 -0.061892 0.000037 0.000390 -0.001496 -0.000066 12 N 0.009383 0.001066 -0.000000 -0.000001 0.000000 0.000000 13 N -0.000051 -0.000226 0.000000 0.000004 -0.000001 0.000000 14 N 0.000022 0.000011 0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 0.002892 0.000044 0.004984 -0.000018 0.000017 16 O -0.000028 0.002089 0.000079 0.003780 -0.003318 0.000036 17 O 0.000000 0.041198 0.000001 0.060443 -0.047817 0.002804 18 O -0.000000 0.000013 -0.000009 -0.000003 -0.000000 0.000000 19 O 0.000002 0.000000 0.000108 -0.000002 0.000004 -0.000000 20 O 0.337454 -0.000001 0.000000 -0.000000 0.000000 0.000000 21 O 0.000055 0.332453 0.000000 -0.000188 0.000020 0.000001 22 O 0.000000 -0.000000 0.330923 0.000009 -0.000003 -0.000001 23 H -0.000000 -0.000005 -0.018468 -0.000571 0.000311 -0.000407 24 H 0.000001 -0.000000 0.007095 0.000017 0.000007 0.000001 25 H -0.000001 0.000023 0.000018 -0.000007 0.000002 -0.000000 26 H 0.000000 0.000016 0.000581 -0.000419 0.000090 0.000001 27 H -0.001878 -0.000015 0.000052 0.000018 -0.000094 0.000001 28 H -0.001423 0.000076 -0.000006 -0.000001 0.000000 -0.000000 29 H -0.009033 0.001325 -0.000000 -0.000033 0.000009 -0.000000 30 H -0.000000 0.000446 -0.000001 -0.000149 -0.000005 0.000004 31 H 0.001379 -0.000006 -0.000000 -0.000000 0.000000 0.000000 32 H -0.000006 -0.000012 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 34 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000001 -0.000003 -0.000004 0.000002 0.000000 36 H 0.000001 0.000000 -0.002125 -0.000003 0.000001 -0.000000 37 H 0.497903 -0.000007 -0.000000 0.000000 -0.000000 0.000000 38 H -0.000007 0.481666 -0.000000 -0.000517 0.000366 -0.000026 39 H -0.000000 -0.000000 0.498475 -0.000017 0.000166 0.000012 40 H 0.000000 -0.000517 -0.000017 0.536987 0.405966 -0.041385 41 C -0.000000 0.000366 0.000166 0.405966 4.572807 0.351868 42 Cl 0.000000 -0.000026 0.000012 -0.041385 0.351868 16.902515 43 Cl 0.000000 -0.000030 0.000090 -0.048245 0.340749 -0.066606 44 Cl 0.000000 -0.000007 0.004494 -0.041242 0.334204 -0.065970 43 44 1 C 0.000000 0.000000 2 C 0.002364 0.001275 3 C -0.004217 -0.003427 4 C -0.000001 0.000063 5 C -0.000000 -0.000240 6 C 0.000269 0.003266 7 C 0.000465 -0.000032 8 C 0.001839 0.000292 9 C -0.000008 -0.000029 10 C -0.000004 -0.000000 11 C 0.000310 0.000369 12 N 0.000000 0.000000 13 N -0.000000 0.000000 14 N 0.000000 0.000000 15 O -0.000096 -0.003135 16 O 0.000039 0.000037 17 O 0.001855 0.001523 18 O 0.000000 0.000001 19 O -0.000002 -0.000003 20 O 0.000000 0.000000 21 O -0.000000 -0.000000 22 O 0.000090 -0.001037 23 H 0.004671 0.005947 24 H 0.000589 0.000386 25 H -0.000000 -0.000002 26 H -0.000000 0.000368 27 H 0.000128 0.000003 28 H -0.000000 -0.000000 29 H 0.000000 0.000000 30 H 0.000001 0.000019 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H -0.000000 -0.000000 34 H 0.000000 0.000000 35 H -0.000000 0.000000 36 H -0.000002 -0.000006 37 H 0.000000 0.000000 38 H -0.000030 -0.000007 39 H 0.000090 0.004494 40 H -0.048245 -0.041242 41 C 0.340749 0.334204 42 Cl -0.066606 -0.065970 43 Cl 16.920185 -0.065967 44 Cl -0.065967 16.921789 Mulliken charges: 1 1 C 0.357934 2 C 0.224885 3 C 0.003165 4 C 0.522511 5 C -0.088441 6 C 0.228698 7 C 0.100105 8 C 0.216948 9 C -0.076211 10 C 0.014145 11 C -0.028044 12 N -0.082206 13 N -0.185481 14 N -0.201509 15 O -0.380093 16 O -0.383508 17 O -0.636263 18 O -0.358716 19 O -0.385553 20 O -0.338732 21 O -0.423723 22 O -0.390973 23 H 0.053087 24 H 0.093778 25 H 0.109384 26 H 0.099568 27 H 0.107708 28 H 0.087508 29 H 0.122542 30 H 0.087075 31 H 0.128909 32 H 0.137506 33 H 0.177437 34 H 0.174584 35 H 0.181428 36 H 0.192375 37 H 0.207229 38 H 0.200854 39 H 0.202685 40 H 0.143850 41 C 0.049719 42 Cl -0.084760 43 Cl -0.088466 44 Cl -0.092940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357934 2 C 0.224885 3 C 0.150030 4 C 0.522511 5 C 0.020943 6 C 0.328265 7 C 0.100105 8 C 0.324656 9 C 0.011296 10 C 0.136687 11 C 0.059031 12 N 0.046703 13 N -0.047975 14 N 0.150512 15 O -0.380093 16 O -0.383508 17 O -0.636263 18 O -0.177288 19 O -0.193178 20 O -0.131503 21 O -0.222869 22 O -0.188288 41 C 0.193569 42 Cl -0.084760 43 Cl -0.088466 44 Cl -0.092940 Electronic spatial extent (au): = 10897.2017 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.9869 Y= 1.6192 Z= 1.9119 Tot= 21.1359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.9892 YY= -180.1267 ZZ= -149.4308 XY= -31.0824 XZ= 2.7761 YZ= 13.4440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.8597 YY= -33.2778 ZZ= -2.5819 XY= -31.0824 XZ= 2.7761 YZ= 13.4440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 568.1388 YYY= -2.2795 ZZZ= -8.8296 XYY= 35.8036 XXY= -126.9363 XXZ= 37.0645 XZZ= 76.8180 YZZ= 8.8252 YYZ= 24.1959 XYZ= 13.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7023.3223 YYYY= -2575.1872 ZZZZ= -1363.6296 XXXY= -936.3521 XXXZ= 137.1367 YYYX= -6.4771 YYYZ= 91.5203 ZZZX= -41.5064 ZZZY= 113.3817 XXYY= -1877.5999 XXZZ= -1590.2328 YYZZ= -632.4048 XXYZ= 51.4758 YYXZ= -8.3396 ZZXY= -118.1361 N-N= 3.396458286044D+03 E-N=-1.297448575687D+04 KE= 2.607636316863D+03 1\1\GINC-CX1-108-13-1\FOpt\RwB97XD\def2TZVPP\C12H18Cl3N3O8\RZEPA\17-No v-2019\0\\# opt freq wb97xd scrf=(cpcm,solvent=chloroform) def2tzvpp\\ TETXHB\\0,1\C,-3.0937563357,-0.1437486046,0.665951514\C,0.7394229588,1 .2952132928,-1.4173516574\C,3.3433221157,-0.7819743216,-0.2917730282\C ,-0.7599170904,0.5131039749,0.4519263119\C,0.3183710581,0.9127732985,1 .4632782586\C,1.6813727176,0.832336733,0.7521023438\C,1.9714731781,-0. 6304395839,0.3591011074\C,0.8632786773,-1.0112375313,-0.6298295295\C,- 0.4982118614,-0.9416613665,0.0645183018\C,-1.6170233823,-1.5188819666, -0.781991726\C,-0.6358020343,1.4677490198,-0.7357718552\N,-2.900470753 6,-1.1503201571,-0.1787762801\N,-2.076228426,0.6030828751,1.0681485111 \N,-4.3231306161,0.1067459919,1.1217828758\O,1.7325179251,1.6366907354 ,-0.4029292088\O,0.9177047677,-0.1377824617,-1.7311728611\O,0.86816557 43,1.9918732546,-2.4784370233\O,0.0061137529,2.2065294287,1.9392124629 \O,1.9046765928,-1.4834660453,1.4860408782\O,-1.527493243,-2.914903824 8,-0.7870896138\O,-1.6610691291,1.265124279,-1.6786737885\O,4.37126468 35,-0.5797906512,0.6658164256\H,3.4451988392,-0.1059867943,-1.13684116 43\H,3.4415241362,-1.8084459902,-0.6484965764\H,0.312102129,0.19765540 14,2.2880968\H,2.4499277363,1.2013573771,1.4363038949\H,1.0301273603,- 2.0233752026,-1.0028377477\H,-0.4579954674,-1.5427910996,0.974800472\H ,-1.5814480394,-1.1203849146,-1.7939709175\H,-0.6702362991,2.492962364 1,-0.3600346625\H,-3.7061332822,-1.6537720703,-0.5077769033\H,-2.24868 69589,1.3986733703,1.6609250977\H,-4.4846960558,0.8458484893,1.7796816 094\H,-5.0841970334,-0.5146725312,0.9222777916\H,0.5765385102,2.412443 2893,2.6793804821\H,2.7628778016,-1.4281750288,1.9168395854\H,-1.63462 72398,-3.2374220007,-1.6810220196\H,-1.2625541206,1.5576928613,-2.5092 781971\H,4.6133302837,0.3462465584,0.6652730069\H,2.7212512871,2.11284 74331,-2.8015341248\C,3.7563545851,2.1906620703,-3.1644468028\Cl,3.835 0877627,3.5427856399,-4.305950702\Cl,4.1739434533,0.6704229939,-3.9748 093902\Cl,4.8473829221,2.4776939949,-1.7959483309\\Version=ES64L-G16Re vA.03\State=1-A\HF=-2614.9407428\RMSD=4.901e-09\RMSF=1.071e-05\Dipole= -6.4662784,-2.4203861,4.6343105\Quadrupole=32.1991246,-22.1577638,-10. 0413609,11.4722907,-9.9725324,16.0044875\PG=C01 [X(C12H18Cl3N3O8)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 25 days 14 hours 48 minutes 52.7 seconds. Elapsed time: 1 days 14 hours 28 minutes 37.2 seconds. File lengths (MBytes): RWF= 868 Int= 0 D2E= 0 Chk= 88 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 17 23:41:07 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------ TETXHB ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-3.0937563357,-0.1437486046,0.665951514 C,0,0.7394229588,1.2952132928,-1.4173516574 C,0,3.3433221157,-0.7819743216,-0.2917730282 C,0,-0.7599170904,0.5131039749,0.4519263119 C,0,0.3183710581,0.9127732985,1.4632782586 C,0,1.6813727176,0.832336733,0.7521023438 C,0,1.9714731781,-0.6304395839,0.3591011074 C,0,0.8632786773,-1.0112375313,-0.6298295295 C,0,-0.4982118614,-0.9416613665,0.0645183018 C,0,-1.6170233823,-1.5188819666,-0.781991726 C,0,-0.6358020343,1.4677490198,-0.7357718552 N,0,-2.9004707536,-1.1503201571,-0.1787762801 N,0,-2.076228426,0.6030828751,1.0681485111 N,0,-4.3231306161,0.1067459919,1.1217828758 O,0,1.7325179251,1.6366907354,-0.4029292088 O,0,0.9177047677,-0.1377824617,-1.7311728611 O,0,0.8681655743,1.9918732546,-2.4784370233 O,0,0.0061137529,2.2065294287,1.9392124629 O,0,1.9046765928,-1.4834660453,1.4860408782 O,0,-1.527493243,-2.9149038248,-0.7870896138 O,0,-1.6610691291,1.265124279,-1.6786737885 O,0,4.3712646835,-0.5797906512,0.6658164256 H,0,3.4451988392,-0.1059867943,-1.1368411643 H,0,3.4415241362,-1.8084459902,-0.6484965764 H,0,0.312102129,0.1976554014,2.2880968 H,0,2.4499277363,1.2013573771,1.4363038949 H,0,1.0301273603,-2.0233752026,-1.0028377477 H,0,-0.4579954674,-1.5427910996,0.974800472 H,0,-1.5814480394,-1.1203849146,-1.7939709175 H,0,-0.6702362991,2.4929623641,-0.3600346625 H,0,-3.7061332822,-1.6537720703,-0.5077769033 H,0,-2.2486869589,1.3986733703,1.6609250977 H,0,-4.4846960558,0.8458484893,1.7796816094 H,0,-5.0841970334,-0.5146725312,0.9222777916 H,0,0.5765385102,2.4124432893,2.6793804821 H,0,2.7628778016,-1.4281750288,1.9168395854 H,0,-1.6346272398,-3.2374220007,-1.6810220196 H,0,-1.2625541206,1.5576928613,-2.5092781971 H,0,4.6133302837,0.3462465584,0.6652730069 H,0,2.7212512871,2.1128474331,-2.8015341248 C,0,3.7563545851,2.1906620703,-3.1644468028 Cl,0,3.8350877627,3.5427856399,-4.305950702 Cl,0,4.1739434533,0.6704229939,-3.9748093902 Cl,0,4.8473829221,2.4776939949,-1.7959483309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3282 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.3247 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.5445 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4601 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4777 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.2759 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.526 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.4193 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.087 calculate D2E/DX2 analytically ! ! R11 R(3,24) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5314 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.528 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.5288 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.4562 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5395 calculate D2E/DX2 analytically ! ! R17 R(5,18) 1.4134 calculate D2E/DX2 analytically ! ! R18 R(5,25) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.5422 calculate D2E/DX2 analytically ! ! R20 R(6,15) 1.4084 calculate D2E/DX2 analytically ! ! R21 R(6,26) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.5333 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.415 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.5299 calculate D2E/DX2 analytically ! ! R25 R(8,16) 1.4067 calculate D2E/DX2 analytically ! ! R26 R(8,27) 1.0915 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.5171 calculate D2E/DX2 analytically ! ! R28 R(9,28) 1.0916 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.4652 calculate D2E/DX2 analytically ! ! R30 R(10,20) 1.3989 calculate D2E/DX2 analytically ! ! R31 R(10,29) 1.0882 calculate D2E/DX2 analytically ! ! R32 R(11,21) 1.4076 calculate D2E/DX2 analytically ! ! R33 R(11,30) 1.0924 calculate D2E/DX2 analytically ! ! R34 R(12,31) 1.0054 calculate D2E/DX2 analytically ! ! R35 R(13,32) 1.007 calculate D2E/DX2 analytically ! ! R36 R(14,33) 1.0026 calculate D2E/DX2 analytically ! ! R37 R(14,34) 1.0026 calculate D2E/DX2 analytically ! ! R38 R(17,40) 1.8849 calculate D2E/DX2 analytically ! ! R39 R(18,35) 0.9569 calculate D2E/DX2 analytically ! ! R40 R(19,36) 0.9618 calculate D2E/DX2 analytically ! ! R41 R(20,37) 0.9564 calculate D2E/DX2 analytically ! ! R42 R(21,38) 0.9666 calculate D2E/DX2 analytically ! ! R43 R(22,39) 0.9572 calculate D2E/DX2 analytically ! ! R44 R(40,41) 1.0996 calculate D2E/DX2 analytically ! ! R45 R(41,42) 1.7713 calculate D2E/DX2 analytically ! ! R46 R(41,43) 1.7726 calculate D2E/DX2 analytically ! ! R47 R(41,44) 1.7736 calculate D2E/DX2 analytically ! ! A1 A(12,1,13) 120.5682 calculate D2E/DX2 analytically ! ! A2 A(12,1,14) 119.5653 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 119.8633 calculate D2E/DX2 analytically ! ! A4 A(11,2,15) 105.836 calculate D2E/DX2 analytically ! ! A5 A(11,2,16) 108.0266 calculate D2E/DX2 analytically ! ! A6 A(11,2,17) 113.3192 calculate D2E/DX2 analytically ! ! A7 A(15,2,16) 106.9942 calculate D2E/DX2 analytically ! ! A8 A(15,2,17) 112.425 calculate D2E/DX2 analytically ! ! A9 A(16,2,17) 109.9199 calculate D2E/DX2 analytically ! ! A10 A(7,3,22) 110.4371 calculate D2E/DX2 analytically ! ! A11 A(7,3,23) 110.7392 calculate D2E/DX2 analytically ! ! A12 A(7,3,24) 108.2872 calculate D2E/DX2 analytically ! ! A13 A(22,3,23) 111.5961 calculate D2E/DX2 analytically ! ! A14 A(22,3,24) 106.8221 calculate D2E/DX2 analytically ! ! A15 A(23,3,24) 108.811 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 107.1758 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 107.0325 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 109.9305 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 112.5577 calculate D2E/DX2 analytically ! ! A20 A(9,4,13) 108.7193 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 111.3181 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 107.7388 calculate D2E/DX2 analytically ! ! A23 A(4,5,18) 107.8001 calculate D2E/DX2 analytically ! ! A24 A(4,5,25) 108.9028 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 113.5137 calculate D2E/DX2 analytically ! ! A26 A(6,5,25) 108.6563 calculate D2E/DX2 analytically ! ! A27 A(18,5,25) 110.1157 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.5012 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 112.4051 calculate D2E/DX2 analytically ! ! A30 A(5,6,26) 108.4024 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 109.0186 calculate D2E/DX2 analytically ! ! A32 A(7,6,26) 110.3308 calculate D2E/DX2 analytically ! ! A33 A(15,6,26) 107.1556 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 111.8389 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 110.4866 calculate D2E/DX2 analytically ! ! A36 A(3,7,19) 108.8011 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 105.3054 calculate D2E/DX2 analytically ! ! A38 A(6,7,19) 111.099 calculate D2E/DX2 analytically ! ! A39 A(8,7,19) 109.2589 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 109.8263 calculate D2E/DX2 analytically ! ! A41 A(7,8,16) 108.8313 calculate D2E/DX2 analytically ! ! A42 A(7,8,27) 109.89 calculate D2E/DX2 analytically ! ! A43 A(9,8,16) 111.1936 calculate D2E/DX2 analytically ! ! A44 A(9,8,27) 109.4692 calculate D2E/DX2 analytically ! ! A45 A(16,8,27) 107.5958 calculate D2E/DX2 analytically ! ! A46 A(4,9,8) 108.106 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 112.1726 calculate D2E/DX2 analytically ! ! A48 A(4,9,28) 108.6127 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 112.6903 calculate D2E/DX2 analytically ! ! A50 A(8,9,28) 108.7013 calculate D2E/DX2 analytically ! ! A51 A(10,9,28) 106.4363 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 108.6968 calculate D2E/DX2 analytically ! ! A53 A(9,10,20) 109.5443 calculate D2E/DX2 analytically ! ! A54 A(9,10,29) 110.822 calculate D2E/DX2 analytically ! ! A55 A(12,10,20) 107.9736 calculate D2E/DX2 analytically ! ! A56 A(12,10,29) 108.625 calculate D2E/DX2 analytically ! ! A57 A(20,10,29) 111.0981 calculate D2E/DX2 analytically ! ! A58 A(2,11,4) 110.203 calculate D2E/DX2 analytically ! ! A59 A(2,11,21) 109.6857 calculate D2E/DX2 analytically ! ! A60 A(2,11,30) 106.5395 calculate D2E/DX2 analytically ! ! A61 A(4,11,21) 111.8006 calculate D2E/DX2 analytically ! ! A62 A(4,11,30) 108.4358 calculate D2E/DX2 analytically ! ! A63 A(21,11,30) 110.0312 calculate D2E/DX2 analytically ! ! A64 A(1,12,10) 125.4451 calculate D2E/DX2 analytically ! ! A65 A(1,12,31) 118.0994 calculate D2E/DX2 analytically ! ! A66 A(10,12,31) 116.1834 calculate D2E/DX2 analytically ! ! A67 A(1,13,4) 122.0736 calculate D2E/DX2 analytically ! ! A68 A(1,13,32) 119.5099 calculate D2E/DX2 analytically ! ! A69 A(4,13,32) 116.9184 calculate D2E/DX2 analytically ! ! A70 A(1,14,33) 120.7186 calculate D2E/DX2 analytically ! ! A71 A(1,14,34) 120.9871 calculate D2E/DX2 analytically ! ! A72 A(33,14,34) 117.721 calculate D2E/DX2 analytically ! ! A73 A(2,15,6) 114.2989 calculate D2E/DX2 analytically ! ! A74 A(2,16,8) 115.5426 calculate D2E/DX2 analytically ! ! A75 A(2,17,40) 106.0695 calculate D2E/DX2 analytically ! ! A76 A(5,18,35) 109.0099 calculate D2E/DX2 analytically ! ! A77 A(7,19,36) 106.2567 calculate D2E/DX2 analytically ! ! A78 A(10,20,37) 109.4376 calculate D2E/DX2 analytically ! ! A79 A(11,21,38) 103.4001 calculate D2E/DX2 analytically ! ! A80 A(3,22,39) 108.699 calculate D2E/DX2 analytically ! ! A81 A(40,41,42) 107.9716 calculate D2E/DX2 analytically ! ! A82 A(40,41,43) 108.176 calculate D2E/DX2 analytically ! ! A83 A(40,41,44) 109.6248 calculate D2E/DX2 analytically ! ! A84 A(42,41,43) 110.462 calculate D2E/DX2 analytically ! ! A85 A(42,41,44) 110.2659 calculate D2E/DX2 analytically ! ! A86 A(43,41,44) 110.281 calculate D2E/DX2 analytically ! ! A87 L(17,40,41,3,-1) 186.5563 calculate D2E/DX2 analytically ! ! A88 L(17,40,41,3,-2) 173.2256 calculate D2E/DX2 analytically ! ! D1 D(13,1,12,10) -2.198 calculate D2E/DX2 analytically ! ! D2 D(13,1,12,31) -175.9587 calculate D2E/DX2 analytically ! ! D3 D(14,1,12,10) 178.4539 calculate D2E/DX2 analytically ! ! D4 D(14,1,12,31) 4.6932 calculate D2E/DX2 analytically ! ! D5 D(12,1,13,4) 10.4244 calculate D2E/DX2 analytically ! ! D6 D(12,1,13,32) 176.028 calculate D2E/DX2 analytically ! ! D7 D(14,1,13,4) -170.2295 calculate D2E/DX2 analytically ! ! D8 D(14,1,13,32) -4.6258 calculate D2E/DX2 analytically ! ! D9 D(12,1,14,33) 178.2801 calculate D2E/DX2 analytically ! ! D10 D(12,1,14,34) 7.1601 calculate D2E/DX2 analytically ! ! D11 D(13,1,14,33) -1.0726 calculate D2E/DX2 analytically ! ! D12 D(13,1,14,34) -172.1926 calculate D2E/DX2 analytically ! ! D13 D(15,2,11,4) -61.3617 calculate D2E/DX2 analytically ! ! D14 D(15,2,11,21) 175.1379 calculate D2E/DX2 analytically ! ! D15 D(15,2,11,30) 56.0769 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,4) 52.9561 calculate D2E/DX2 analytically ! ! D17 D(16,2,11,21) -70.5443 calculate D2E/DX2 analytically ! ! D18 D(16,2,11,30) 170.3947 calculate D2E/DX2 analytically ! ! D19 D(17,2,11,4) 174.9918 calculate D2E/DX2 analytically ! ! D20 D(17,2,11,21) 51.4914 calculate D2E/DX2 analytically ! ! D21 D(17,2,11,30) -67.5696 calculate D2E/DX2 analytically ! ! D22 D(11,2,15,6) 59.6743 calculate D2E/DX2 analytically ! ! D23 D(16,2,15,6) -55.3525 calculate D2E/DX2 analytically ! ! D24 D(17,2,15,6) -176.1184 calculate D2E/DX2 analytically ! ! D25 D(11,2,16,8) -58.8345 calculate D2E/DX2 analytically ! ! D26 D(15,2,16,8) 54.7146 calculate D2E/DX2 analytically ! ! D27 D(17,2,16,8) 177.0605 calculate D2E/DX2 analytically ! ! D28 D(11,2,17,40) 160.9775 calculate D2E/DX2 analytically ! ! D29 D(15,2,17,40) 41.0198 calculate D2E/DX2 analytically ! ! D30 D(16,2,17,40) -78.0489 calculate D2E/DX2 analytically ! ! D31 D(22,3,7,6) 69.7748 calculate D2E/DX2 analytically ! ! D32 D(22,3,7,8) -173.2694 calculate D2E/DX2 analytically ! ! D33 D(22,3,7,19) -53.3257 calculate D2E/DX2 analytically ! ! D34 D(23,3,7,6) -54.357 calculate D2E/DX2 analytically ! ! D35 D(23,3,7,8) 62.5987 calculate D2E/DX2 analytically ! ! D36 D(23,3,7,19) -177.4575 calculate D2E/DX2 analytically ! ! D37 D(24,3,7,6) -173.5834 calculate D2E/DX2 analytically ! ! D38 D(24,3,7,8) -56.6276 calculate D2E/DX2 analytically ! ! D39 D(24,3,7,19) 63.3162 calculate D2E/DX2 analytically ! ! D40 D(7,3,22,39) -91.264 calculate D2E/DX2 analytically ! ! D41 D(23,3,22,39) 32.3737 calculate D2E/DX2 analytically ! ! D42 D(24,3,22,39) 151.1882 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) 63.3282 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,18) -173.8076 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,25) -54.3525 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) -57.6445 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,18) 65.2197 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,25) -175.3252 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -178.6773 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,18) -55.8131 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,25) 63.642 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,8) -63.3879 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,10) 171.7568 calculate D2E/DX2 analytically ! ! D54 D(5,4,9,28) 54.3918 calculate D2E/DX2 analytically ! ! D55 D(11,4,9,8) 54.0237 calculate D2E/DX2 analytically ! ! D56 D(11,4,9,10) -70.8316 calculate D2E/DX2 analytically ! ! D57 D(11,4,9,28) 171.8034 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,8) 177.8316 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 52.9763 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,28) -64.3888 calculate D2E/DX2 analytically ! ! D61 D(5,4,11,2) 62.9904 calculate D2E/DX2 analytically ! ! D62 D(5,4,11,21) -174.7483 calculate D2E/DX2 analytically ! ! D63 D(5,4,11,30) -53.2679 calculate D2E/DX2 analytically ! ! D64 D(9,4,11,2) -54.506 calculate D2E/DX2 analytically ! ! D65 D(9,4,11,21) 67.7552 calculate D2E/DX2 analytically ! ! D66 D(9,4,11,30) -170.7643 calculate D2E/DX2 analytically ! ! D67 D(13,4,11,2) -176.8602 calculate D2E/DX2 analytically ! ! D68 D(13,4,11,21) -54.5989 calculate D2E/DX2 analytically ! ! D69 D(13,4,11,30) 66.8816 calculate D2E/DX2 analytically ! ! D70 D(5,4,13,1) -152.6321 calculate D2E/DX2 analytically ! ! D71 D(5,4,13,32) 41.4119 calculate D2E/DX2 analytically ! ! D72 D(9,4,13,1) -35.5974 calculate D2E/DX2 analytically ! ! D73 D(9,4,13,32) 158.4465 calculate D2E/DX2 analytically ! ! D74 D(11,4,13,1) 88.9458 calculate D2E/DX2 analytically ! ! D75 D(11,4,13,32) -77.0103 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) -64.6009 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,15) 56.7273 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,26) 174.9832 calculate D2E/DX2 analytically ! ! D79 D(18,5,6,7) 176.1109 calculate D2E/DX2 analytically ! ! D80 D(18,5,6,15) -62.5609 calculate D2E/DX2 analytically ! ! D81 D(18,5,6,26) 55.6951 calculate D2E/DX2 analytically ! ! D82 D(25,5,6,7) 53.2391 calculate D2E/DX2 analytically ! ! D83 D(25,5,6,15) 174.5672 calculate D2E/DX2 analytically ! ! D84 D(25,5,6,26) -67.1768 calculate D2E/DX2 analytically ! ! D85 D(4,5,18,35) 170.231 calculate D2E/DX2 analytically ! ! D86 D(6,5,18,35) -70.5159 calculate D2E/DX2 analytically ! ! D87 D(25,5,18,35) 51.5489 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,3) -177.2668 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,8) 62.6943 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,19) -55.4785 calculate D2E/DX2 analytically ! ! D91 D(15,6,7,3) 59.3823 calculate D2E/DX2 analytically ! ! D92 D(15,6,7,8) -60.6566 calculate D2E/DX2 analytically ! ! D93 D(15,6,7,19) -178.8294 calculate D2E/DX2 analytically ! ! D94 D(26,6,7,3) -58.0334 calculate D2E/DX2 analytically ! ! D95 D(26,6,7,8) -178.0723 calculate D2E/DX2 analytically ! ! D96 D(26,6,7,19) 63.7549 calculate D2E/DX2 analytically ! ! D97 D(5,6,15,2) -59.642 calculate D2E/DX2 analytically ! ! D98 D(7,6,15,2) 61.9617 calculate D2E/DX2 analytically ! ! D99 D(26,6,15,2) -178.6306 calculate D2E/DX2 analytically ! ! D100 D(3,7,8,9) 176.3407 calculate D2E/DX2 analytically ! ! D101 D(3,7,8,16) -61.7219 calculate D2E/DX2 analytically ! ! D102 D(3,7,8,27) 55.8619 calculate D2E/DX2 analytically ! ! D103 D(6,7,8,9) -62.731 calculate D2E/DX2 analytically ! ! D104 D(6,7,8,16) 59.2064 calculate D2E/DX2 analytically ! ! D105 D(6,7,8,27) 176.7902 calculate D2E/DX2 analytically ! ! D106 D(19,7,8,9) 56.6726 calculate D2E/DX2 analytically ! ! D107 D(19,7,8,16) 178.61 calculate D2E/DX2 analytically ! ! D108 D(19,7,8,27) -63.8062 calculate D2E/DX2 analytically ! ! D109 D(3,7,19,36) 40.0562 calculate D2E/DX2 analytically ! ! D110 D(6,7,19,36) -83.4869 calculate D2E/DX2 analytically ! ! D111 D(8,7,19,36) 160.7587 calculate D2E/DX2 analytically ! ! D112 D(7,8,9,4) 64.7382 calculate D2E/DX2 analytically ! ! D113 D(7,8,9,10) -170.7151 calculate D2E/DX2 analytically ! ! D114 D(7,8,9,28) -52.9845 calculate D2E/DX2 analytically ! ! D115 D(16,8,9,4) -55.7799 calculate D2E/DX2 analytically ! ! D116 D(16,8,9,10) 68.7668 calculate D2E/DX2 analytically ! ! D117 D(16,8,9,28) -173.5027 calculate D2E/DX2 analytically ! ! D118 D(27,8,9,4) -174.5285 calculate D2E/DX2 analytically ! ! D119 D(27,8,9,10) -49.9819 calculate D2E/DX2 analytically ! ! D120 D(27,8,9,28) 67.7487 calculate D2E/DX2 analytically ! ! D121 D(7,8,16,2) -59.7834 calculate D2E/DX2 analytically ! ! D122 D(9,8,16,2) 61.3199 calculate D2E/DX2 analytically ! ! D123 D(27,8,16,2) -178.8127 calculate D2E/DX2 analytically ! ! D124 D(4,9,10,12) -45.4981 calculate D2E/DX2 analytically ! ! D125 D(4,9,10,20) -163.2616 calculate D2E/DX2 analytically ! ! D126 D(4,9,10,29) 73.8048 calculate D2E/DX2 analytically ! ! D127 D(8,9,10,12) -167.7838 calculate D2E/DX2 analytically ! ! D128 D(8,9,10,20) 74.4527 calculate D2E/DX2 analytically ! ! D129 D(8,9,10,29) -48.4809 calculate D2E/DX2 analytically ! ! D130 D(28,9,10,12) 73.1589 calculate D2E/DX2 analytically ! ! D131 D(28,9,10,20) -44.6046 calculate D2E/DX2 analytically ! ! D132 D(28,9,10,29) -167.5382 calculate D2E/DX2 analytically ! ! D133 D(9,10,12,1) 20.7121 calculate D2E/DX2 analytically ! ! D134 D(9,10,12,31) -165.4208 calculate D2E/DX2 analytically ! ! D135 D(20,10,12,1) 139.468 calculate D2E/DX2 analytically ! ! D136 D(20,10,12,31) -46.6649 calculate D2E/DX2 analytically ! ! D137 D(29,10,12,1) -99.956 calculate D2E/DX2 analytically ! ! D138 D(29,10,12,31) 73.9112 calculate D2E/DX2 analytically ! ! D139 D(9,10,20,37) -134.346 calculate D2E/DX2 analytically ! ! D140 D(12,10,20,37) 107.4396 calculate D2E/DX2 analytically ! ! D141 D(29,10,20,37) -11.5761 calculate D2E/DX2 analytically ! ! D142 D(2,11,21,38) -30.3313 calculate D2E/DX2 analytically ! ! D143 D(4,11,21,38) -152.8883 calculate D2E/DX2 analytically ! ! D144 D(30,11,21,38) 86.557 calculate D2E/DX2 analytically ! ! D145 D(2,17,41,42) -163.2423 calculate D2E/DX2 analytically ! ! D146 D(2,17,41,43) 80.2002 calculate D2E/DX2 analytically ! ! D147 D(2,17,41,44) -42.2643 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 6 0 -3.093756 -0.143749 0.665952 2 6 0 0.739423 1.295213 -1.417352 3 6 0 3.343322 -0.781974 -0.291773 4 6 0 -0.759917 0.513104 0.451926 5 6 0 0.318371 0.912773 1.463278 6 6 0 1.681373 0.832337 0.752102 7 6 0 1.971473 -0.630440 0.359101 8 6 0 0.863279 -1.011238 -0.629830 9 6 0 -0.498212 -0.941661 0.064518 10 6 0 -1.617023 -1.518882 -0.781992 11 6 0 -0.635802 1.467749 -0.735772 12 7 0 -2.900471 -1.150320 -0.178776 13 7 0 -2.076228 0.603083 1.068149 14 7 0 -4.323131 0.106746 1.121783 15 8 0 1.732518 1.636691 -0.402929 16 8 0 0.917705 -0.137782 -1.731173 17 8 0 0.868166 1.991873 -2.478437 18 8 0 0.006114 2.206529 1.939212 19 8 0 1.904677 -1.483466 1.486041 20 8 0 -1.527493 -2.914904 -0.787090 21 8 0 -1.661069 1.265124 -1.678674 22 8 0 4.371265 -0.579791 0.665816 23 1 0 3.445199 -0.105987 -1.136841 24 1 0 3.441524 -1.808446 -0.648497 25 1 0 0.312102 0.197655 2.288097 26 1 0 2.449928 1.201357 1.436304 27 1 0 1.030127 -2.023375 -1.002838 28 1 0 -0.457995 -1.542791 0.974800 29 1 0 -1.581448 -1.120385 -1.793971 30 1 0 -0.670236 2.492962 -0.360035 31 1 0 -3.706133 -1.653772 -0.507777 32 1 0 -2.248687 1.398673 1.660925 33 1 0 -4.484696 0.845848 1.779682 34 1 0 -5.084197 -0.514673 0.922278 35 1 0 0.576539 2.412443 2.679380 36 1 0 2.762878 -1.428175 1.916840 37 1 0 -1.634627 -3.237422 -1.681022 38 1 0 -1.262554 1.557693 -2.509278 39 1 0 4.613330 0.346247 0.665273 40 1 0 2.721251 2.112847 -2.801534 41 6 0 3.756355 2.190662 -3.164447 42 17 0 3.835088 3.542786 -4.305951 43 17 0 4.173943 0.670423 -3.974809 44 17 0 4.847383 2.477694 -1.795948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.593912 0.000000 3 C 6.539155 3.515953 0.000000 4 C 2.433941 2.520697 4.366565 0.000000 5 C 3.659861 2.936252 3.886220 1.531429 0.000000 6 C 4.874630 2.409991 2.541211 2.480305 1.539485 7 C 5.097801 2.895146 1.525965 2.962567 2.516637 8 C 4.253200 2.440337 2.513456 2.475596 2.894796 9 C 2.781230 2.954875 3.861324 1.528043 2.462167 10 C 2.483601 3.725004 5.038688 2.527084 3.834050 11 C 3.256270 1.544527 4.592583 1.528849 2.460542 12 N 1.328198 4.556702 6.255669 2.783296 4.160966 13 N 1.324720 3.818985 5.756674 1.456194 2.446659 14 N 1.334875 5.786977 7.846175 3.648332 4.723329 15 O 5.254084 1.460102 2.908090 2.864517 2.450836 16 O 4.673121 1.477750 2.893177 2.829132 3.415756 17 O 5.490436 1.275857 4.313019 3.663938 4.123572 18 O 4.093189 3.554541 5.004539 2.380444 1.413444 19 O 5.239439 4.184323 2.392157 3.486509 2.873821 20 O 3.499116 4.822989 5.340372 3.724993 4.808584 21 O 3.087844 2.414862 5.581939 2.432502 3.730174 22 O 7.477745 4.587538 1.419338 5.250637 4.391997 23 H 6.783025 3.059946 1.086958 4.537671 4.192320 24 H 6.870872 4.186310 1.091118 4.924696 4.649593 25 H 3.787847 3.888134 4.099231 2.149478 1.091677 26 H 5.756317 3.328361 2.778130 3.427214 2.151172 27 H 4.829521 3.356987 2.719845 3.428458 3.899909 28 H 2.999990 3.900060 4.078366 2.142722 2.621288 29 H 3.048297 3.370964 5.159892 2.896076 4.284007 30 H 3.725365 2.130648 5.180591 2.141766 2.607453 31 H 2.008187 5.411729 7.106441 3.781081 5.164189 32 H 2.020688 4.291304 6.311800 2.112427 2.620105 33 H 2.038237 6.141203 8.259455 3.968329 4.813943 34 H 2.040868 6.531776 8.518712 4.469558 5.614092 35 H 4.905005 4.249464 5.165961 3.217943 1.947964 36 H 6.124919 4.756894 2.373281 4.280726 3.414875 37 H 4.148272 5.123516 5.721819 4.402389 5.561020 38 H 4.041075 2.295454 5.621874 3.180022 4.323939 39 H 7.722647 4.499447 1.949805 5.380069 4.405047 40 H 7.136525 2.551888 3.881477 5.026203 5.040103 41 C 8.188128 3.599451 4.154446 6.024041 5.904961 42 Cl 9.290814 4.793613 5.921064 7.275331 7.250398 43 Cl 8.661351 4.327457 4.045262 6.630514 6.670605 44 Cl 8.717488 4.291495 3.892323 6.352509 5.795126 6 7 8 9 10 6 C 0.000000 7 C 1.542181 0.000000 8 C 2.444950 1.533325 0.000000 9 C 2.893170 2.506588 1.529907 0.000000 10 C 4.331407 3.868944 2.536288 1.517070 0.000000 11 C 2.826096 3.521225 2.898938 2.542568 3.144025 12 N 5.078460 4.929039 3.793231 2.423547 1.465245 13 N 3.777831 4.290479 3.758971 2.425623 2.852477 14 N 6.059472 6.383350 5.587206 4.104506 3.686467 15 O 1.408439 2.403678 2.796173 3.441302 4.617440 16 O 2.773261 2.392151 1.406714 2.423953 3.038623 17 O 3.527352 4.018138 3.526478 4.115730 4.623796 18 O 2.470653 3.795759 4.205798 3.698639 4.890625 19 O 2.439564 1.414959 2.405081 2.843968 4.188985 20 O 5.167954 4.333047 3.060142 2.382927 1.398899 21 O 4.155466 4.576139 3.557278 3.043166 2.925179 22 O 3.039254 2.419843 3.764414 4.919788 6.231985 23 H 2.749480 2.164431 2.782598 4.206198 5.267664 24 H 3.468940 2.136353 2.698748 4.096489 5.068587 25 H 2.153370 2.675870 3.206168 2.626586 4.011667 26 H 1.093154 2.178248 3.417885 3.894336 5.372209 27 H 3.414532 2.163626 1.091511 2.155267 2.703829 28 H 3.204329 2.667169 2.145496 1.091599 2.104813 29 H 4.576200 4.183182 2.709950 2.158547 1.088195 30 H 3.086194 4.153483 3.834563 3.465036 4.143591 31 H 6.065744 5.833858 4.615980 3.335473 2.111343 32 H 4.073336 4.860226 4.554070 3.330142 3.857327 33 H 6.251120 6.773448 6.152670 4.693510 4.514163 34 H 6.900459 7.079057 6.166691 4.685011 3.991775 35 H 2.726132 4.072920 4.770187 4.386640 5.678744 36 H 2.763364 1.920743 3.204347 3.781864 5.145430 37 H 5.786094 4.895142 3.507198 3.099817 1.939573 38 H 4.453027 4.845044 3.827649 3.668163 3.546051 39 H 2.973247 2.833208 4.193202 5.305420 6.662626 40 H 3.917829 4.251753 4.234179 5.282918 6.007382 41 C 4.635726 4.853844 5.004631 6.191850 6.950540 42 Cl 6.129349 6.530817 6.563889 7.615034 8.231906 43 Cl 5.346290 5.032484 4.997737 6.383104 6.965805 44 Cl 4.384448 4.751378 5.422690 6.612769 7.667417 11 12 13 14 15 11 C 0.000000 12 N 3.506174 0.000000 13 N 2.465077 2.304044 0.000000 14 N 4.347325 2.301224 2.301694 0.000000 15 O 2.397554 5.411308 4.211765 6.429336 0.000000 16 O 2.445800 4.244247 4.165179 5.972060 2.361548 17 O 2.360828 5.418896 4.814194 6.592787 2.276179 18 O 2.848402 4.919609 2.768744 4.880537 2.964931 19 O 4.483320 5.096277 4.513970 6.437938 3.651469 20 O 4.472739 2.317082 4.014878 4.537593 5.611797 21 O 1.407584 3.101642 2.855817 4.033729 3.644450 22 O 5.588165 7.342818 6.567437 8.733370 3.608045 23 H 4.392274 6.502003 5.987564 8.092810 2.551240 24 H 5.231220 6.393330 6.261624 8.190953 3.853566 25 H 3.414007 4.268855 2.712336 4.780579 3.366010 26 H 3.782936 6.063467 4.580345 6.868145 2.021626 27 H 3.877447 4.109854 4.564725 6.140749 3.774828 28 H 3.467135 2.729553 2.689269 4.204979 4.099462 29 H 2.951689 2.085562 3.377407 4.186203 4.529772 30 H 1.092441 4.275548 2.754663 4.607977 2.551131 31 H 4.384382 1.005384 3.198988 2.477009 6.357442 32 H 2.889693 3.210404 1.007020 2.502612 4.490672 33 H 4.639855 3.214034 2.523080 1.002600 6.636488 34 H 5.144642 2.526861 3.212247 1.002589 7.269948 35 H 3.745061 5.740378 3.592635 5.634635 3.382117 36 H 5.193626 6.045025 5.316318 7.293806 3.979494 37 H 4.902018 2.866199 4.743672 5.125156 6.060376 38 H 1.883144 3.930311 3.790953 4.965580 3.662431 39 H 5.547439 7.707745 6.706599 8.951318 3.332474 40 H 3.994162 7.009342 6.345837 8.309042 2.637731 41 C 5.070711 8.024320 7.379315 9.380435 3.468253 42 Cl 6.086116 9.188393 8.512723 10.383794 4.825720 43 Cl 5.853268 8.232394 8.031227 9.924377 4.433121 44 Cl 5.675322 8.706720 7.723575 9.911250 3.514281 16 17 18 19 20 16 O 0.000000 17 O 2.257497 0.000000 18 O 4.449553 4.506089 0.000000 19 O 3.624285 5.373027 4.174443 0.000000 20 O 3.818729 5.716319 6.001146 4.358432 0.000000 21 O 2.936150 2.750421 4.093268 5.503155 4.276143 22 O 4.227056 5.363906 5.332885 2.751991 6.508382 23 H 2.596626 3.583573 5.161118 3.339187 5.721888 24 H 3.214494 4.940980 5.883733 2.650238 5.092602 25 H 4.078456 5.123306 2.061777 2.450664 4.746463 26 H 3.764826 4.295589 2.689891 2.740082 6.140600 27 H 2.024493 4.280870 5.253223 2.692741 2.717130 28 H 3.344980 5.116386 3.899089 2.418079 2.476040 29 H 2.686115 4.019360 5.246463 4.800351 2.058402 30 H 3.364877 2.665595 2.413717 5.084305 5.492020 31 H 5.017450 6.172393 5.888163 5.956971 2.532773 32 H 4.888053 5.215455 2.411266 5.058433 5.011970 33 H 6.517635 6.935278 4.695133 6.807056 5.429238 34 H 6.573102 7.299195 5.860918 7.078188 4.618787 35 H 5.106175 5.183146 0.956887 4.285571 6.695072 36 H 4.286930 5.882612 4.561943 0.961849 5.284778 37 H 4.015555 5.851954 6.740529 5.062936 0.956353 38 H 2.869427 2.174725 4.671143 5.936545 4.800026 39 H 4.431127 5.159192 5.129329 3.370210 7.103110 40 H 3.076327 1.884928 5.464012 5.655401 6.883901 41 C 3.941302 2.975191 6.333395 6.209264 7.722544 42 Cl 5.356042 3.814153 7.446387 7.908025 9.101726 43 Cl 4.036111 3.861804 7.396356 6.293623 7.451343 44 Cl 4.720941 4.066446 6.120690 5.926362 8.410526 21 22 23 24 25 21 O 0.000000 22 O 6.729740 0.000000 23 H 5.314838 2.081265 0.000000 24 H 6.045209 2.025199 1.771119 0.000000 25 H 4.557210 4.439934 4.651741 4.737226 0.000000 26 H 5.158241 2.730874 3.052997 3.793227 2.510631 27 H 4.302734 4.003941 3.086569 2.446750 4.034698 28 H 4.046319 4.934024 4.664586 4.232248 2.312348 29 H 2.389621 6.463558 5.169913 5.197671 4.688927 30 H 2.056245 5.992572 4.928973 5.957508 3.639509 31 H 3.751432 8.232564 7.343903 7.150716 5.233633 32 H 3.393531 6.980567 6.520110 6.928026 2.897142 33 H 4.484293 9.038871 8.502666 8.704384 4.867023 34 H 4.653002 9.459163 8.783939 8.765221 5.611855 35 H 5.031487 5.235251 5.397708 6.090880 2.264578 36 H 6.304989 2.207198 3.396868 2.680693 2.964365 37 H 4.502625 6.974338 5.992216 5.373583 5.598519 38 H 0.966599 6.811019 5.178258 6.076327 5.229154 39 H 6.760659 0.957153 2.194689 2.782413 4.599587 40 H 4.602628 4.689922 2.866798 4.531104 5.947798 41 C 5.693208 4.767016 3.079383 4.735186 6.750199 42 Cl 6.503696 6.480863 4.848588 6.493654 8.190408 43 Cl 6.298673 4.810133 3.031162 4.212551 7.373013 44 Cl 6.621482 3.954135 3.012632 4.654469 6.515119 26 27 28 29 30 26 H 0.000000 27 H 4.285341 0.000000 28 H 4.024842 2.521215 0.000000 29 H 5.663670 2.874302 3.017726 0.000000 30 H 3.824984 4.868443 4.256071 3.992838 0.000000 31 H 7.058916 4.776385 3.572219 2.540292 5.141391 32 H 4.708117 5.436605 3.511347 4.327490 2.788055 33 H 6.952216 6.810884 4.750553 5.006587 4.673486 34 H 7.744160 6.585379 4.739359 4.473717 5.493018 35 H 2.553734 5.782816 4.429417 6.094970 3.286179 36 H 2.691337 3.446912 3.357767 5.721714 5.687332 37 H 6.789998 3.005788 3.362979 2.120715 5.959225 38 H 5.429283 4.511075 4.732771 2.790243 2.417606 39 H 2.450717 4.608367 5.420573 6.824527 5.794456 40 H 4.343236 4.817006 6.142638 5.475600 4.196140 41 C 4.883890 5.464703 6.988046 6.429104 5.248887 42 Cl 6.354089 7.054113 8.495881 7.575887 6.080323 43 Cl 5.703882 5.096346 7.131046 6.409959 6.313028 44 Cl 4.221881 5.954837 7.210297 7.367228 5.701421 31 32 33 34 35 31 H 0.000000 32 H 4.018064 0.000000 33 H 3.476597 2.306394 0.000000 34 H 2.289468 3.499516 1.716263 0.000000 35 H 6.710690 3.169681 5.373990 6.610548 0.000000 36 H 6.912146 5.759544 7.597192 7.962426 4.484629 37 H 2.859299 5.747961 6.064030 5.107844 7.471502 38 H 4.504508 4.288163 5.411478 5.538522 5.570910 39 H 8.636527 7.013288 9.179629 9.739059 4.962004 40 H 7.794871 6.717431 8.632410 9.038565 5.893214 41 C 8.804902 7.744158 9.704012 10.108190 6.656631 42 Cl 9.914653 8.787101 10.654914 11.106349 7.790422 43 Cl 8.917276 8.575665 10.397931 10.540355 7.762358 44 Cl 9.585981 7.966710 10.125994 10.722840 6.186513 36 37 38 39 40 36 H 0.000000 37 H 5.962888 0.000000 38 H 6.686556 4.880325 0.000000 39 H 2.852922 7.575273 6.787591 0.000000 40 H 5.899460 6.989607 4.032904 4.326615 0.000000 41 C 6.316839 7.792774 5.100916 4.336246 1.099636 42 Cl 8.036368 9.098310 5.758001 5.961257 2.355552 43 Cl 6.411454 7.366967 5.700047 4.672100 2.359550 44 Cl 5.778042 8.642466 6.219853 3.264270 2.380074 41 42 43 44 41 C 0.000000 42 Cl 1.771290 0.000000 43 Cl 1.772624 2.911176 0.000000 44 Cl 1.773561 2.908483 2.909843 0.000000 Stoichiometry C12H18Cl3N3O8 Framework group C1[X(C12H18Cl3N3O8)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.405464 -0.938065 0.235450 2 6 0 -0.188047 -0.889126 0.199590 3 6 0 -1.158122 2.373628 -0.680933 4 6 0 2.160362 -0.113316 0.686423 5 6 0 1.597671 0.934685 1.650967 6 6 0 0.170213 1.279152 1.188667 7 6 0 0.226088 1.948296 -0.199659 8 6 0 0.817647 0.888241 -1.136371 9 6 0 2.239715 0.539400 -0.692918 10 6 0 2.968794 -0.332458 -1.697810 11 6 0 1.206126 -1.307438 0.716173 12 7 0 4.187502 -0.852026 -1.071914 13 7 0 3.502762 -0.497967 1.099351 14 7 0 5.550575 -1.461179 0.679255 15 8 0 -0.659827 0.143502 1.117741 16 8 0 -0.013105 -0.246843 -1.119733 17 8 0 -1.004593 -1.864721 0.103260 18 8 0 1.652870 0.394619 2.955997 19 8 0 1.072117 3.082370 -0.184813 20 8 0 3.345936 0.440354 -2.801189 21 8 0 1.692032 -2.384079 -0.049356 22 8 0 -1.639409 3.461478 0.093318 23 1 0 -1.847261 1.533268 -0.661972 24 1 0 -1.068469 2.732012 -1.707608 25 1 0 2.211067 1.835763 1.591283 26 1 0 -0.274891 1.958688 1.920170 27 1 0 0.838332 1.267027 -2.159840 28 1 0 2.816484 1.462370 -0.608944 29 1 0 2.348726 -1.173349 -2.002090 30 1 0 1.072699 -1.617244 1.755232 31 1 0 4.868884 -1.253004 -1.692987 32 1 0 3.657229 -0.625341 2.086268 33 1 0 5.744043 -1.511031 1.661748 34 1 0 6.292336 -1.692249 0.045550 35 1 0 1.450467 1.084375 3.587585 36 1 0 0.539214 3.811541 0.146061 37 1 0 3.132228 -0.029083 -3.606526 38 1 0 0.888247 -2.849869 -0.316345 39 1 0 -2.141196 3.114816 0.831001 40 1 0 -2.726832 -1.100439 0.051099 41 6 0 -3.775297 -0.796665 -0.081722 42 17 0 -4.800044 -2.193048 0.289058 43 17 0 -3.996564 -0.295897 -1.767684 44 17 0 -4.149217 0.547680 1.013010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022991 0.1074748 0.1006769 Standard basis: def2TZVPP (5D, 7F) There are 1242 symmetry adapted cartesian basis functions of A symmetry. There are 1091 symmetry adapted basis functions of A symmetry. 1091 basis functions, 1686 primitive gaussians, 1242 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3396.5040835736 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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 on. Nuclear repulsion after empirical dispersion term = 3396.4582860441 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141644. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1091 RedAO= T EigKep= 8.58D-06 NBF= 1091 NBsUse= 1091 1.00D-06 EigRej= -1.00D+00 NBFU= 1091 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1277 374. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1277 374. Error on total polarization charges = 0.01139 SCF Done: E(RwB97XD) = -2614.94074281 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1091 NBasis= 1091 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 1091 NOA= 113 NOB= 113 NVA= 978 NVB= 978 **** Warning!!: The largest alpha MO coefficient is 0.34486563D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141644. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 5 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.11D-13 1.00D-09 XBig12= 8.83D+01 1.77D+00. AX will form 80 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.11D-13 1.00D-09 XBig12= 8.37D+00 3.36D-01. 132 vectors produced by pass 2 Test12= 1.11D-13 1.00D-09 XBig12= 2.91D-01 7.40D-02. 132 vectors produced by pass 3 Test12= 1.11D-13 1.00D-09 XBig12= 5.59D-03 8.02D-03. 132 vectors produced by pass 4 Test12= 1.11D-13 1.00D-09 XBig12= 8.03D-05 1.45D-03. 132 vectors produced by pass 5 Test12= 1.11D-13 1.00D-09 XBig12= 1.21D-06 2.45D-04. 132 vectors produced by pass 6 Test12= 1.11D-13 1.00D-09 XBig12= 1.70D-08 1.33D-05. 81 vectors produced by pass 7 Test12= 1.11D-13 1.00D-09 XBig12= 1.51D-10 1.33D-06. 10 vectors produced by pass 8 Test12= 1.11D-13 1.00D-09 XBig12= 1.29D-12 9.95D-08. 3 vectors produced by pass 9 Test12= 1.11D-13 1.00D-09 XBig12= 1.26D-14 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1021 with 135 vectors. Isotropic polarizability for W= 0.000000 270.40 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.70231-101.70108-101.70023 -19.27930 -19.26892 Alpha occ. eigenvalues -- -19.26052 -19.25814 -19.24691 -19.24177 -19.23843 Alpha occ. eigenvalues -- -19.15376 -14.49867 -14.49833 -14.49723 -10.46315 Alpha occ. eigenvalues -- -10.43867 -10.39718 -10.39678 -10.35577 -10.35076 Alpha occ. eigenvalues -- -10.34161 -10.34015 -10.33758 -10.32543 -10.32355 Alpha occ. eigenvalues -- -10.30811 -9.58808 -9.58689 -9.58605 -7.33472 Alpha occ. eigenvalues -- -7.33353 -7.33272 -7.32577 -7.32549 -7.32453 Alpha occ. eigenvalues -- -7.32431 -7.32365 -7.32346 -1.18571 -1.17730 Alpha occ. eigenvalues -- -1.15686 -1.15097 -1.14787 -1.12724 -1.12434 Alpha occ. eigenvalues -- -1.09666 -1.05534 -1.04529 -1.04213 -1.02671 Alpha occ. eigenvalues -- -0.94031 -0.92451 -0.92382 -0.87893 -0.86661 Alpha occ. eigenvalues -- -0.81548 -0.81031 -0.77429 -0.76235 -0.73784 Alpha occ. eigenvalues -- -0.72137 -0.71519 -0.70338 -0.68554 -0.67595 Alpha occ. eigenvalues -- -0.65759 -0.63704 -0.63034 -0.62110 -0.61452 Alpha occ. eigenvalues -- -0.60836 -0.60486 -0.60069 -0.58228 -0.57955 Alpha occ. eigenvalues -- -0.57107 -0.56836 -0.55868 -0.55707 -0.54405 Alpha occ. eigenvalues -- -0.54331 -0.54116 -0.52423 -0.51648 -0.51045 Alpha occ. eigenvalues -- -0.49595 -0.48626 -0.48095 -0.46670 -0.46211 Alpha occ. eigenvalues -- -0.45553 -0.44906 -0.44592 -0.43180 -0.42763 Alpha occ. eigenvalues -- -0.42746 -0.42232 -0.41654 -0.41337 -0.40297 Alpha occ. eigenvalues -- -0.39556 -0.39491 -0.39202 -0.38767 -0.37859 Alpha occ. eigenvalues -- -0.37754 -0.37375 -0.37126 -0.35156 -0.33922 Alpha occ. eigenvalues -- -0.32523 -0.32089 -0.29783 Alpha virt. eigenvalues -- 0.05578 0.06621 0.08592 0.09814 0.10491 Alpha virt. eigenvalues -- 0.10570 0.10657 0.11528 0.12805 0.13874 Alpha virt. eigenvalues -- 0.14045 0.14621 0.15518 0.15843 0.17354 Alpha virt. eigenvalues -- 0.17756 0.18546 0.18956 0.19650 0.19903 Alpha virt. eigenvalues -- 0.21097 0.21548 0.21596 0.22239 0.22515 Alpha virt. eigenvalues -- 0.23295 0.23762 0.24307 0.24697 0.24929 Alpha virt. eigenvalues -- 0.25592 0.26572 0.26856 0.27291 0.27641 Alpha virt. eigenvalues -- 0.27953 0.29104 0.29437 0.30148 0.30803 Alpha virt. eigenvalues -- 0.31139 0.31443 0.31621 0.32026 0.33293 Alpha virt. eigenvalues -- 0.33809 0.34008 0.34269 0.35249 0.35860 Alpha virt. eigenvalues -- 0.36103 0.36320 0.36905 0.37191 0.37399 Alpha virt. eigenvalues -- 0.37449 0.37874 0.37957 0.38236 0.38555 Alpha virt. eigenvalues -- 0.39391 0.39635 0.39846 0.40094 0.40479 Alpha virt. eigenvalues -- 0.41005 0.41130 0.41432 0.41594 0.41931 Alpha virt. eigenvalues -- 0.42116 0.42873 0.43157 0.43597 0.43883 Alpha virt. eigenvalues -- 0.44513 0.44546 0.45055 0.45162 0.45346 Alpha virt. eigenvalues -- 0.46120 0.46323 0.46848 0.47020 0.47526 Alpha virt. eigenvalues -- 0.47911 0.48074 0.48641 0.48812 0.49215 Alpha virt. eigenvalues -- 0.49534 0.49798 0.49908 0.50092 0.50784 Alpha virt. eigenvalues -- 0.50949 0.51187 0.51727 0.52440 0.53019 Alpha virt. eigenvalues -- 0.53388 0.53525 0.53804 0.54304 0.54388 Alpha virt. eigenvalues -- 0.54986 0.55288 0.55662 0.56511 0.56927 Alpha virt. eigenvalues -- 0.57326 0.57886 0.58227 0.58561 0.59358 Alpha virt. eigenvalues -- 0.59813 0.60811 0.61313 0.61739 0.62229 Alpha virt. eigenvalues -- 0.63066 0.63724 0.63934 0.65036 0.65501 Alpha virt. eigenvalues -- 0.66359 0.66877 0.67078 0.67582 0.67965 Alpha virt. eigenvalues -- 0.68185 0.69032 0.69688 0.70242 0.70565 Alpha virt. eigenvalues -- 0.70771 0.70950 0.71343 0.72259 0.72521 Alpha virt. eigenvalues -- 0.73317 0.73759 0.74143 0.74637 0.74686 Alpha virt. eigenvalues -- 0.74995 0.76378 0.77189 0.77488 0.78262 Alpha virt. eigenvalues -- 0.78929 0.79724 0.79876 0.80635 0.80765 Alpha virt. eigenvalues -- 0.81539 0.82477 0.82950 0.83363 0.83941 Alpha virt. eigenvalues -- 0.84384 0.85190 0.85443 0.85739 0.87135 Alpha virt. eigenvalues -- 0.87465 0.88186 0.88582 0.89276 0.90113 Alpha virt. eigenvalues -- 0.90438 0.90566 0.91006 0.91430 0.92583 Alpha virt. eigenvalues -- 0.92959 0.93863 0.94773 0.95272 0.96658 Alpha virt. eigenvalues -- 0.96851 0.96979 0.98322 0.98872 0.99542 Alpha virt. eigenvalues -- 1.00019 1.00405 1.00545 1.01558 1.02025 Alpha virt. eigenvalues -- 1.02311 1.03351 1.04123 1.04351 1.04933 Alpha virt. eigenvalues -- 1.05926 1.06460 1.06968 1.07472 1.07531 Alpha virt. eigenvalues -- 1.08999 1.10428 1.10461 1.11378 1.11659 Alpha virt. eigenvalues -- 1.11999 1.12380 1.13177 1.13848 1.14416 Alpha virt. eigenvalues -- 1.15113 1.15223 1.15968 1.16361 1.16704 Alpha virt. eigenvalues -- 1.17225 1.17992 1.18511 1.19583 1.19797 Alpha virt. eigenvalues -- 1.20327 1.20473 1.21853 1.22171 1.22456 Alpha virt. eigenvalues -- 1.23469 1.24194 1.24293 1.24860 1.25854 Alpha virt. eigenvalues -- 1.26687 1.26987 1.27479 1.28229 1.29225 Alpha virt. eigenvalues -- 1.29752 1.30048 1.30291 1.31546 1.31857 Alpha virt. eigenvalues -- 1.32955 1.33732 1.34362 1.34685 1.34949 Alpha virt. eigenvalues -- 1.35879 1.36607 1.36701 1.37663 1.38456 Alpha virt. eigenvalues -- 1.38906 1.39331 1.40049 1.40257 1.41589 Alpha virt. eigenvalues -- 1.42089 1.42884 1.43711 1.44057 1.44351 Alpha virt. eigenvalues -- 1.44821 1.45524 1.45787 1.46003 1.47089 Alpha virt. eigenvalues -- 1.48258 1.48706 1.48904 1.49427 1.50169 Alpha virt. eigenvalues -- 1.50684 1.51437 1.51944 1.53574 1.53856 Alpha virt. eigenvalues -- 1.54308 1.55480 1.56082 1.56590 1.57906 Alpha virt. eigenvalues -- 1.58256 1.59518 1.60283 1.61989 1.62307 Alpha virt. eigenvalues -- 1.62849 1.64207 1.64635 1.65237 1.65440 Alpha virt. eigenvalues -- 1.65823 1.66471 1.67722 1.68963 1.69655 Alpha virt. eigenvalues -- 1.70205 1.71731 1.72087 1.72838 1.73799 Alpha virt. eigenvalues -- 1.74343 1.75184 1.75839 1.76807 1.77283 Alpha virt. eigenvalues -- 1.77584 1.78682 1.78725 1.80280 1.80789 Alpha virt. eigenvalues -- 1.81235 1.82923 1.83210 1.84142 1.84438 Alpha virt. eigenvalues -- 1.84819 1.85067 1.85370 1.85866 1.86380 Alpha virt. eigenvalues -- 1.86892 1.87025 1.87489 1.88255 1.89998 Alpha virt. eigenvalues -- 1.90311 1.90613 1.91569 1.92596 1.92972 Alpha virt. eigenvalues -- 1.93472 1.93806 1.94018 1.94780 1.95139 Alpha virt. eigenvalues -- 1.95960 1.97139 1.97279 1.98294 1.98703 Alpha virt. eigenvalues -- 1.99428 2.00943 2.01244 2.02440 2.02485 Alpha virt. eigenvalues -- 2.03481 2.03954 2.04884 2.05715 2.06170 Alpha virt. eigenvalues -- 2.06520 2.07188 2.07967 2.08326 2.09794 Alpha virt. eigenvalues -- 2.10971 2.11249 2.11397 2.11582 2.12793 Alpha virt. eigenvalues -- 2.13444 2.14133 2.14273 2.14523 2.15231 Alpha virt. eigenvalues -- 2.15382 2.16657 2.17332 2.17458 2.17584 Alpha virt. eigenvalues -- 2.17987 2.18496 2.18894 2.19167 2.19772 Alpha virt. eigenvalues -- 2.20476 2.21318 2.21560 2.22064 2.22516 Alpha virt. eigenvalues -- 2.23338 2.23733 2.24750 2.25167 2.25923 Alpha virt. eigenvalues -- 2.26762 2.27510 2.28202 2.28605 2.28909 Alpha virt. eigenvalues -- 2.29614 2.29757 2.30001 2.30165 2.31212 Alpha virt. eigenvalues -- 2.31354 2.32304 2.32660 2.33309 2.33653 Alpha virt. eigenvalues -- 2.34009 2.34353 2.35002 2.35722 2.36593 Alpha virt. eigenvalues -- 2.37023 2.37877 2.38536 2.39502 2.39936 Alpha virt. eigenvalues -- 2.40644 2.41434 2.41782 2.42137 2.42824 Alpha virt. eigenvalues -- 2.43756 2.44460 2.46086 2.46257 2.46393 Alpha virt. eigenvalues -- 2.46850 2.49005 2.49525 2.50770 2.50839 Alpha virt. eigenvalues -- 2.52787 2.55753 2.56099 2.56394 2.58446 Alpha virt. eigenvalues -- 2.58679 2.59253 2.60700 2.61828 2.62817 Alpha virt. eigenvalues -- 2.63393 2.63907 2.65741 2.66647 2.67254 Alpha virt. eigenvalues -- 2.68242 2.68683 2.69153 2.70670 2.72062 Alpha virt. eigenvalues -- 2.72554 2.73009 2.74330 2.74873 2.75536 Alpha virt. eigenvalues -- 2.76043 2.78103 2.78658 2.79587 2.80870 Alpha virt. eigenvalues -- 2.81405 2.82914 2.83532 2.84200 2.84987 Alpha virt. eigenvalues -- 2.85675 2.87516 2.88360 2.89171 2.89403 Alpha virt. eigenvalues -- 2.89810 2.91167 2.91582 2.92017 2.93469 Alpha virt. eigenvalues -- 2.94224 2.94842 2.95143 2.96139 2.96568 Alpha virt. eigenvalues -- 2.97503 2.98013 3.00392 3.00993 3.01709 Alpha virt. eigenvalues -- 3.02532 3.02908 3.03510 3.04174 3.05163 Alpha virt. eigenvalues -- 3.05454 3.06638 3.07338 3.07776 3.07805 Alpha virt. eigenvalues -- 3.09205 3.10021 3.11380 3.11873 3.12216 Alpha virt. eigenvalues -- 3.12991 3.13154 3.13792 3.15036 3.15389 Alpha virt. eigenvalues -- 3.15885 3.15937 3.17425 3.17963 3.19073 Alpha virt. eigenvalues -- 3.19798 3.20270 3.20482 3.21592 3.22238 Alpha virt. eigenvalues -- 3.22689 3.23329 3.23621 3.24736 3.25211 Alpha virt. eigenvalues -- 3.25809 3.26770 3.27638 3.28251 3.28575 Alpha virt. eigenvalues -- 3.29553 3.30182 3.31451 3.31791 3.32133 Alpha virt. eigenvalues -- 3.32663 3.33388 3.34027 3.34115 3.34963 Alpha virt. eigenvalues -- 3.35031 3.36290 3.36734 3.37436 3.37870 Alpha virt. eigenvalues -- 3.38944 3.39300 3.39847 3.40196 3.41522 Alpha virt. eigenvalues -- 3.42127 3.42531 3.43409 3.43799 3.44108 Alpha virt. eigenvalues -- 3.44436 3.44764 3.45217 3.45964 3.46384 Alpha virt. eigenvalues -- 3.46893 3.47260 3.47888 3.48119 3.48936 Alpha virt. eigenvalues -- 3.49645 3.49953 3.50676 3.51516 3.51745 Alpha virt. eigenvalues -- 3.52488 3.53064 3.53613 3.53801 3.54560 Alpha virt. eigenvalues -- 3.55648 3.56486 3.56828 3.57607 3.57823 Alpha virt. eigenvalues -- 3.58779 3.59430 3.60066 3.60741 3.61387 Alpha virt. eigenvalues -- 3.62478 3.63125 3.63590 3.64469 3.65446 Alpha virt. eigenvalues -- 3.65896 3.66300 3.67014 3.67613 3.67941 Alpha virt. eigenvalues -- 3.68044 3.69712 3.70035 3.70143 3.70790 Alpha virt. eigenvalues -- 3.71911 3.72610 3.73146 3.74140 3.75362 Alpha virt. eigenvalues -- 3.75663 3.76670 3.77438 3.78142 3.78850 Alpha virt. eigenvalues -- 3.79251 3.80057 3.80715 3.81521 3.82378 Alpha virt. eigenvalues -- 3.82475 3.82967 3.84178 3.84420 3.85414 Alpha virt. eigenvalues -- 3.86320 3.86546 3.87343 3.87914 3.88368 Alpha virt. eigenvalues -- 3.89465 3.90453 3.90782 3.91245 3.92578 Alpha virt. eigenvalues -- 3.93262 3.94116 3.94220 3.95177 3.95924 Alpha virt. eigenvalues -- 3.96567 3.96944 3.97624 3.98297 3.98323 Alpha virt. eigenvalues -- 3.99335 4.00925 4.01501 4.02088 4.02605 Alpha virt. eigenvalues -- 4.03316 4.03739 4.04443 4.04630 4.05252 Alpha virt. eigenvalues -- 4.06335 4.06782 4.06887 4.07993 4.08903 Alpha virt. eigenvalues -- 4.09240 4.09566 4.10369 4.11042 4.11913 Alpha virt. eigenvalues -- 4.12529 4.12949 4.13722 4.15443 4.15581 Alpha virt. eigenvalues -- 4.16302 4.16725 4.17251 4.17882 4.18773 Alpha virt. eigenvalues -- 4.19544 4.20319 4.20674 4.21306 4.21673 Alpha virt. eigenvalues -- 4.22610 4.23564 4.23939 4.24285 4.25449 Alpha virt. eigenvalues -- 4.25773 4.26717 4.27425 4.27972 4.28677 Alpha virt. eigenvalues -- 4.29289 4.30240 4.31252 4.32271 4.32480 Alpha virt. eigenvalues -- 4.33209 4.33898 4.35220 4.35899 4.36716 Alpha virt. eigenvalues -- 4.36863 4.38151 4.38876 4.39246 4.39748 Alpha virt. eigenvalues -- 4.41146 4.42639 4.42851 4.44139 4.44613 Alpha virt. eigenvalues -- 4.45395 4.45570 4.46341 4.48540 4.49590 Alpha virt. eigenvalues -- 4.50441 4.51058 4.52670 4.53559 4.55128 Alpha virt. eigenvalues -- 4.55614 4.56455 4.57114 4.57664 4.58539 Alpha virt. eigenvalues -- 4.60118 4.60721 4.61781 4.62318 4.62811 Alpha virt. eigenvalues -- 4.64382 4.65761 4.66324 4.67111 4.67533 Alpha virt. eigenvalues -- 4.68797 4.70529 4.71772 4.73341 4.74125 Alpha virt. eigenvalues -- 4.74784 4.75705 4.76174 4.78088 4.78510 Alpha virt. eigenvalues -- 4.80085 4.81695 4.82622 4.83146 4.84716 Alpha virt. eigenvalues -- 4.85916 4.87578 4.87914 4.88597 4.89240 Alpha virt. eigenvalues -- 4.90659 4.90864 4.92096 4.92997 4.94036 Alpha virt. eigenvalues -- 4.94157 4.94920 4.95696 4.96902 4.97728 Alpha virt. eigenvalues -- 4.99683 5.00537 5.01065 5.01780 5.03428 Alpha virt. eigenvalues -- 5.04816 5.05708 5.06055 5.06412 5.07624 Alpha virt. eigenvalues -- 5.08763 5.09419 5.09963 5.11071 5.11362 Alpha virt. eigenvalues -- 5.12817 5.14000 5.14634 5.15106 5.16321 Alpha virt. eigenvalues -- 5.16992 5.17184 5.20130 5.21415 5.22366 Alpha virt. eigenvalues -- 5.24278 5.24815 5.24943 5.25489 5.26766 Alpha virt. eigenvalues -- 5.27542 5.27613 5.28475 5.29637 5.30676 Alpha virt. eigenvalues -- 5.32586 5.33344 5.34327 5.35212 5.36579 Alpha virt. eigenvalues -- 5.38993 5.39834 5.40747 5.42126 5.43663 Alpha virt. eigenvalues -- 5.44387 5.45141 5.46941 5.48493 5.49987 Alpha virt. eigenvalues -- 5.50977 5.51334 5.53025 5.54155 5.55828 Alpha virt. eigenvalues -- 5.57748 5.59027 5.60608 5.60956 5.62774 Alpha virt. eigenvalues -- 5.63782 5.64739 5.66716 5.67262 5.67971 Alpha virt. eigenvalues -- 5.68953 5.70134 5.70753 5.72300 5.73619 Alpha virt. eigenvalues -- 5.74492 5.75348 5.75877 5.77011 5.78138 Alpha virt. eigenvalues -- 5.78846 5.79565 5.81269 5.81772 5.83487 Alpha virt. eigenvalues -- 5.84438 5.85450 5.86093 5.87693 5.89013 Alpha virt. eigenvalues -- 5.89457 5.90083 5.91810 5.93290 5.95020 Alpha virt. eigenvalues -- 5.95767 5.99330 6.01237 6.02545 6.04528 Alpha virt. eigenvalues -- 6.04578 6.05355 6.05853 6.07754 6.09936 Alpha virt. eigenvalues -- 6.11871 6.12372 6.14087 6.16093 6.18221 Alpha virt. eigenvalues -- 6.20264 6.20360 6.23292 6.26423 6.27164 Alpha virt. eigenvalues -- 6.28447 6.36584 6.37994 6.47052 6.47958 Alpha virt. eigenvalues -- 6.48776 6.61763 6.62858 6.64112 6.64255 Alpha virt. eigenvalues -- 6.64611 6.65781 6.67720 6.71191 6.72346 Alpha virt. eigenvalues -- 6.72554 6.75117 6.76247 6.77043 6.80183 Alpha virt. eigenvalues -- 6.80824 6.81761 6.82702 6.83851 6.84007 Alpha virt. eigenvalues -- 6.84867 6.85574 6.86076 6.86251 6.87339 Alpha virt. eigenvalues -- 6.90032 6.90776 6.92727 6.95803 6.97418 Alpha virt. eigenvalues -- 7.01299 7.02570 7.04527 7.05610 7.06637 Alpha virt. eigenvalues -- 7.07694 7.09617 7.10682 7.11131 7.15576 Alpha virt. eigenvalues -- 7.16259 7.18396 7.18722 7.19634 7.22697 Alpha virt. eigenvalues -- 7.24325 7.26256 7.28532 7.30493 7.46618 Alpha virt. eigenvalues -- 7.48145 7.50033 7.50630 7.51882 7.55276 Alpha virt. eigenvalues -- 7.58835 7.59380 7.60981 7.64466 7.67359 Alpha virt. eigenvalues -- 7.69529 7.70236 7.74245 8.11888 8.14317 Alpha virt. eigenvalues -- 8.15387 8.15631 8.16685 8.19524 8.20625 Alpha virt. eigenvalues -- 8.21959 8.25371 8.26728 8.29251 8.30771 Alpha virt. eigenvalues -- 8.36893 8.37876 8.39997 10.83291 10.84061 Alpha virt. eigenvalues -- 10.84707 10.88542 10.92445 10.93656 11.34202 Alpha virt. eigenvalues -- 11.41168 11.44527 22.39488 23.06103 23.23607 Alpha virt. eigenvalues -- 23.30311 23.35493 23.38182 23.42799 23.46517 Alpha virt. eigenvalues -- 23.51635 23.55246 23.64293 23.66700 25.28794 Alpha virt. eigenvalues -- 25.42854 25.62928 32.87105 33.06667 33.62739 Alpha virt. eigenvalues -- 44.22525 44.25748 44.31670 44.46339 44.51289 Alpha virt. eigenvalues -- 44.53174 44.77346 44.82372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.402130 0.004623 -0.000023 -0.061049 0.000528 0.000244 2 C 0.004623 4.908834 0.023803 -0.020258 0.135969 -0.266248 3 C -0.000023 0.023803 4.887833 0.010439 0.016657 -0.052250 4 C -0.061049 -0.020258 0.010439 5.995224 0.019880 -0.098335 5 C 0.000528 0.135969 0.016657 0.019880 5.337050 -0.102915 6 C 0.000244 -0.266248 -0.052250 -0.098335 -0.102915 5.850945 7 C 0.000012 0.141507 0.196707 0.049027 0.120471 -0.301811 8 C -0.006452 -0.229577 -0.061679 0.011117 0.072626 -0.051293 9 C -0.037183 0.031466 -0.019248 -0.249101 0.005434 0.133649 10 C -0.002324 0.002660 0.000212 0.062417 -0.033216 0.006269 11 C 0.000652 0.083040 -0.006464 -0.151942 -0.047286 0.099561 12 N 0.479600 -0.003016 0.000026 0.010071 0.003541 -0.001006 13 N 0.523114 0.005827 -0.000053 0.130830 -0.061733 0.027748 14 N 0.459420 -0.000104 -0.000000 -0.001097 -0.000637 0.000030 15 O 0.000077 0.260627 0.012925 -0.030929 -0.017668 0.262548 16 O -0.000852 0.107871 0.012910 -0.047211 -0.006525 0.003760 17 O -0.000057 0.680269 0.002456 0.023911 0.000672 -0.001840 18 O -0.001398 0.012158 0.000287 -0.027523 0.289988 -0.071491 19 O 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35 H 0.000229 -0.001829 -0.000124 -0.003740 -0.044429 0.013438 36 H -0.000004 -0.000112 -0.020261 -0.000850 -0.003983 0.016785 37 H -0.000439 0.000039 -0.000002 -0.001804 0.000119 -0.000005 38 H -0.001537 -0.012914 -0.000045 0.011593 -0.002555 0.001836 39 H 0.000000 -0.000399 -0.034708 -0.000079 0.000661 0.008184 40 H 0.000001 -0.021414 -0.000489 -0.000258 0.001037 -0.001881 41 C -0.000000 -0.001371 -0.000362 0.000070 -0.000294 -0.001322 42 Cl 0.000000 0.001685 0.000213 0.000001 -0.000004 0.000062 43 Cl 0.000000 0.002364 -0.004217 -0.000001 -0.000000 0.000269 44 Cl 0.000000 0.001275 -0.003427 0.000063 -0.000240 0.003266 7 8 9 10 11 12 1 C 0.000012 -0.006452 -0.037183 -0.002324 0.000652 0.479600 2 C 0.141507 -0.229577 0.031466 0.002660 0.083040 -0.003016 3 C 0.196707 -0.061679 -0.019248 0.000212 -0.006464 0.000026 4 C 0.049027 0.011117 -0.249101 0.062417 -0.151942 0.010071 5 C 0.120471 0.072626 0.005434 -0.033216 -0.047286 0.003541 6 C -0.301811 -0.051293 0.133649 0.006269 0.099561 -0.001006 7 C 5.855934 -0.035612 0.009308 -0.019685 -0.002232 0.001269 8 C -0.035612 5.592991 -0.064821 -0.018085 0.037892 0.015577 9 C 0.009308 -0.064821 6.187241 -0.151111 0.003232 0.010139 10 C -0.019685 -0.018085 -0.151111 5.144529 0.027478 0.161730 11 C -0.002232 0.037892 0.003232 0.027478 5.587203 -0.009845 12 N 0.001269 0.015577 0.010139 0.161730 -0.009845 6.320260 13 N -0.009915 0.003756 -0.008199 0.002317 0.005708 -0.065885 14 N 0.000004 -0.000102 -0.000317 0.000026 0.001579 -0.061244 15 O -0.017082 -0.041056 0.017317 -0.000028 -0.019758 0.000034 16 O -0.040926 0.294474 0.017017 -0.010247 -0.003639 0.001092 17 O 0.000688 -0.011662 0.003945 0.000413 -0.134822 0.000002 18 O 0.018759 0.001369 0.000059 0.000171 -0.053904 -0.000106 19 O 0.302909 -0.089013 0.010701 -0.001513 -0.002463 0.000042 20 O 0.001357 0.011387 -0.124050 0.375612 -0.000616 -0.091861 21 O 0.002096 -0.021782 -0.010056 0.003151 0.251055 -0.011354 22 O -0.078620 0.006665 -0.000801 -0.000003 -0.000013 -0.000000 23 H 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0.001826 0.000175 0.000110 0.000000 0.000037 -0.000000 40 H -0.000594 -0.000093 0.000020 0.000009 0.000390 -0.000001 41 C 0.001752 -0.002301 0.000283 0.000007 -0.001496 0.000000 42 Cl -0.000049 0.000058 -0.000004 -0.000000 -0.000066 0.000000 43 Cl 0.000465 0.001839 -0.000008 -0.000004 0.000310 0.000000 44 Cl -0.000032 0.000292 -0.000029 -0.000000 0.000369 0.000000 13 14 15 16 17 18 1 C 0.523114 0.459420 0.000077 -0.000852 -0.000057 -0.001398 2 C 0.005827 -0.000104 0.260627 0.107871 0.680269 0.012158 3 C -0.000053 -0.000000 0.012925 0.012910 0.002456 0.000287 4 C 0.130830 -0.001097 -0.030929 -0.047211 0.023911 -0.027523 5 C -0.061733 -0.000637 -0.017668 -0.006525 0.000672 0.289988 6 C 0.027748 0.000030 0.262548 0.003760 -0.001840 -0.071491 7 C -0.009915 0.000004 -0.017082 -0.040926 0.000688 0.018759 8 C 0.003756 -0.000102 -0.041056 0.294474 -0.011662 0.001369 9 C -0.008199 -0.000317 0.017317 0.017017 0.003945 0.000059 10 C 0.002317 0.000026 -0.000028 -0.010247 0.000413 0.000171 11 C 0.005708 0.001579 -0.019758 -0.003639 -0.134822 -0.053904 12 N -0.065885 -0.061244 0.000034 0.001092 0.000002 -0.000106 13 N 6.325307 -0.060407 0.000361 0.000987 -0.000269 -0.011810 14 N -0.060407 6.074401 0.000000 -0.000001 -0.000000 0.000076 15 O 0.000361 0.000000 8.125333 -0.062804 -0.096618 0.002764 16 O 0.000987 -0.000001 -0.062804 8.210750 -0.118635 -0.000138 17 O -0.000269 -0.000000 -0.096618 -0.118635 8.232245 -0.000098 18 O -0.011810 0.000076 0.002764 -0.000138 -0.000098 7.847163 19 O 0.000604 0.000000 0.003921 0.001442 0.000005 0.000004 20 O -0.000224 -0.000021 0.000003 -0.000085 0.000001 0.000000 21 O -0.004316 -0.001509 0.003668 0.000682 -0.014655 0.000126 22 O -0.000001 -0.000000 -0.000298 -0.000011 0.000002 -0.000002 23 H -0.000012 -0.000000 -0.003324 0.007120 -0.001872 -0.000025 24 H -0.000005 -0.000000 -0.000126 0.000462 -0.000016 0.000008 25 H 0.000447 -0.000120 0.003943 -0.000558 0.000022 -0.032760 26 H -0.000247 -0.000000 -0.024334 -0.001119 -0.000394 0.001162 27 H 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-0.000206 -0.015495 0.002601 0.001493 -0.000254 -0.000524 4 C -0.067837 0.003119 0.013875 -0.015114 -0.014830 -0.024915 5 C 0.510158 -0.031738 0.000911 -0.011572 -0.003884 -0.008814 6 C -0.073758 0.392785 -0.000241 -0.006678 0.001860 -0.003389 7 C 0.002427 -0.056378 -0.032628 -0.007073 0.002015 0.001826 8 C 0.002520 0.016546 0.379065 -0.031787 -0.037121 0.004498 9 C 0.004370 -0.001477 -0.076631 0.403958 -0.077060 0.009937 10 C -0.001124 0.000090 0.003070 0.007575 0.520770 -0.001459 11 C -0.008855 0.002245 0.001753 0.001811 0.004830 0.418599 12 N 0.000084 -0.000000 0.001258 -0.006062 -0.056703 0.000192 13 N 0.000447 -0.000247 -0.000314 0.000642 0.000570 -0.010269 14 N -0.000120 -0.000000 0.000001 -0.000367 0.000179 -0.000001 15 O 0.003943 -0.024334 -0.002141 -0.000250 0.000250 -0.001824 16 O -0.000558 -0.001119 -0.016678 0.002673 0.019406 0.009968 17 O 0.000022 -0.000394 -0.000360 0.000022 -0.000000 0.012899 18 O -0.032760 0.001162 0.000039 0.000079 0.000005 0.023611 19 O 0.029067 0.001980 0.008198 0.016926 -0.000048 -0.000033 20 O 0.000018 -0.000003 0.020979 0.006957 -0.045941 0.000016 21 O -0.000102 0.000055 0.000001 -0.000198 0.026865 -0.026967 22 O 0.000108 0.018344 -0.000051 -0.000046 0.000001 -0.000001 23 H -0.000324 0.002708 0.000738 -0.000043 0.000002 0.000162 24 H -0.000061 0.000671 0.005640 -0.000030 -0.000012 0.000002 25 H 0.523226 0.000820 -0.000649 0.001870 0.000007 0.000884 26 H 0.000820 0.587260 -0.000167 -0.000434 0.000023 -0.000129 27 H -0.000649 -0.000167 0.587303 0.005662 0.000202 0.000163 28 H 0.001870 -0.000434 0.005662 0.533699 0.005521 -0.000092 29 H 0.000007 0.000023 0.000202 0.005521 0.532657 0.000577 30 H 0.000884 -0.000129 0.000163 -0.000092 0.000577 0.544633 31 H 0.000007 0.000000 -0.000152 0.000115 -0.000612 0.000006 32 H -0.000489 -0.000133 0.000018 0.000585 0.000084 0.002144 33 H -0.000002 0.000000 -0.000000 0.000019 0.000014 0.000012 34 H -0.000002 0.000000 0.000001 -0.000007 0.000027 -0.000000 35 H -0.007328 0.004583 -0.000010 -0.000102 0.000001 -0.001463 36 H -0.000003 0.005016 -0.000753 -0.001377 0.000013 0.000003 37 H -0.000001 0.000000 -0.001878 -0.001423 -0.009033 -0.000000 38 H 0.000023 0.000016 -0.000015 0.000076 0.001325 0.000446 39 H 0.000018 0.000581 0.000052 -0.000006 -0.000000 -0.000001 40 H -0.000007 -0.000419 0.000018 -0.000001 -0.000033 -0.000149 41 C 0.000002 0.000090 -0.000094 0.000000 0.000009 -0.000005 42 Cl -0.000000 0.000001 0.000001 -0.000000 -0.000000 0.000004 43 Cl -0.000000 -0.000000 0.000128 -0.000000 0.000000 0.000001 44 Cl -0.000002 0.000368 0.000003 -0.000000 0.000000 0.000019 31 32 33 34 35 36 1 C -0.042203 -0.047762 -0.025360 -0.025097 0.000229 -0.000004 2 C -0.000162 0.000887 -0.000005 0.000001 -0.001829 -0.000112 3 C -0.000003 -0.000005 -0.000000 -0.000000 -0.000124 -0.020261 4 C -0.002642 -0.029663 0.000074 -0.000204 -0.003740 -0.000850 5 C -0.000178 -0.003564 -0.000106 0.000000 -0.044429 -0.003983 6 C 0.000097 0.002289 -0.000001 -0.000002 0.013438 0.016785 7 C -0.000031 -0.000686 0.000002 0.000001 -0.000657 -0.073961 8 C -0.000793 -0.001226 -0.000015 -0.000007 -0.000366 0.020349 9 C 0.007826 0.007692 0.000247 -0.000126 -0.000091 -0.001346 10 C -0.021987 0.002570 -0.000117 -0.000267 0.000041 -0.000016 11 C 0.001192 -0.003768 -0.000111 0.000106 0.007769 -0.000064 12 N 0.372554 0.002483 0.004159 -0.005269 0.000002 -0.000001 13 N 0.004532 0.386086 -0.005368 0.003520 0.002425 0.000000 14 N -0.007986 -0.006382 0.403690 0.402366 0.000001 -0.000000 15 O 0.000000 -0.000114 0.000000 0.000000 0.000062 -0.000078 16 O 0.000050 0.000076 0.000000 0.000000 0.000025 -0.000540 17 O -0.000000 0.000006 0.000000 -0.000000 -0.000002 -0.000002 18 O -0.000001 0.025188 -0.000098 -0.000000 0.335082 -0.000025 19 O 0.000001 0.000025 -0.000000 0.000000 0.000033 0.342667 20 O 0.012922 0.000006 0.000011 -0.000072 -0.000000 -0.000006 21 O 0.000128 -0.000135 -0.000058 -0.000026 0.000007 0.000000 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000017 0.029723 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.002105 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000242 25 H 0.000007 -0.000489 -0.000002 -0.000002 -0.007328 -0.000003 26 H 0.000000 -0.000133 0.000000 0.000000 0.004583 0.005016 27 H -0.000152 0.000018 -0.000000 0.000001 -0.000010 -0.000753 28 H 0.000115 0.000585 0.000019 -0.000007 -0.000102 -0.001377 29 H -0.000612 0.000084 0.000014 0.000027 0.000001 0.000013 30 H 0.000006 0.002144 0.000012 -0.000000 -0.001463 0.000003 31 H 0.544185 -0.000296 0.000172 0.002978 0.000000 0.000000 32 H -0.000296 0.525342 0.002809 0.000027 -0.001579 -0.000000 33 H 0.000172 0.002809 0.471009 -0.028420 0.000002 0.000000 34 H 0.002978 0.000027 -0.028420 0.475888 0.000000 0.000000 35 H 0.000000 -0.001579 0.000002 0.000000 0.516596 0.000018 36 H 0.000000 -0.000000 0.000000 0.000000 0.000018 0.496701 37 H 0.001379 -0.000006 -0.000000 0.000001 0.000000 0.000001 38 H -0.000006 -0.000012 0.000002 0.000000 -0.000001 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000003 -0.002125 40 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000004 -0.000003 41 C 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000001 42 Cl 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 Cl 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 44 Cl 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 38 39 40 41 42 1 C -0.000439 -0.001537 0.000000 0.000001 -0.000000 0.000000 2 C 0.000039 -0.012914 -0.000399 -0.021414 -0.001371 0.001685 3 C -0.000002 -0.000045 -0.034708 -0.000489 -0.000362 0.000213 4 C -0.001804 0.011593 -0.000079 -0.000258 0.000070 0.000001 5 C 0.000119 -0.002555 0.000661 0.001037 -0.000294 -0.000004 6 C -0.000005 0.001836 0.008184 -0.001881 -0.001322 0.000062 7 C 0.000169 -0.000224 0.001826 -0.000594 0.001752 -0.000049 8 C 0.003870 -0.003587 0.000175 -0.000093 -0.002301 0.000058 9 C 0.025940 0.010617 0.000110 0.000020 0.000283 -0.000004 10 C -0.068843 -0.004934 0.000000 0.000009 0.000007 -0.000000 11 C -0.000046 -0.061892 0.000037 0.000390 -0.001496 -0.000066 12 N 0.009383 0.001066 -0.000000 -0.000001 0.000000 0.000000 13 N -0.000051 -0.000226 0.000000 0.000004 -0.000001 0.000000 14 N 0.000022 0.000011 0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 0.002892 0.000044 0.004984 -0.000018 0.000017 16 O -0.000028 0.002089 0.000079 0.003780 -0.003318 0.000036 17 O 0.000000 0.041198 0.000001 0.060443 -0.047817 0.002804 18 O -0.000000 0.000013 -0.000009 -0.000003 -0.000000 0.000000 19 O 0.000002 0.000000 0.000108 -0.000002 0.000004 -0.000000 20 O 0.337454 -0.000001 0.000000 -0.000000 0.000000 0.000000 21 O 0.000055 0.332453 0.000000 -0.000188 0.000020 0.000001 22 O 0.000000 -0.000000 0.330923 0.000009 -0.000003 -0.000001 23 H -0.000000 -0.000005 -0.018468 -0.000571 0.000311 -0.000407 24 H 0.000001 -0.000000 0.007095 0.000017 0.000007 0.000001 25 H -0.000001 0.000023 0.000018 -0.000007 0.000002 -0.000000 26 H 0.000000 0.000016 0.000581 -0.000419 0.000090 0.000001 27 H -0.001878 -0.000015 0.000052 0.000018 -0.000094 0.000001 28 H -0.001423 0.000076 -0.000006 -0.000001 0.000000 -0.000000 29 H -0.009033 0.001325 -0.000000 -0.000033 0.000009 -0.000000 30 H -0.000000 0.000446 -0.000001 -0.000149 -0.000005 0.000004 31 H 0.001379 -0.000006 -0.000000 -0.000000 0.000000 0.000000 32 H -0.000006 -0.000012 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 34 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000001 -0.000003 -0.000004 0.000002 0.000000 36 H 0.000001 0.000000 -0.002125 -0.000003 0.000001 -0.000000 37 H 0.497903 -0.000007 -0.000000 0.000000 -0.000000 0.000000 38 H -0.000007 0.481666 -0.000000 -0.000517 0.000366 -0.000026 39 H -0.000000 -0.000000 0.498475 -0.000017 0.000166 0.000012 40 H 0.000000 -0.000517 -0.000017 0.536987 0.405966 -0.041385 41 C -0.000000 0.000366 0.000166 0.405966 4.572807 0.351868 42 Cl 0.000000 -0.000026 0.000012 -0.041385 0.351868 16.902515 43 Cl 0.000000 -0.000030 0.000090 -0.048245 0.340749 -0.066606 44 Cl 0.000000 -0.000007 0.004494 -0.041242 0.334204 -0.065970 43 44 1 C 0.000000 0.000000 2 C 0.002364 0.001275 3 C -0.004217 -0.003427 4 C -0.000001 0.000063 5 C -0.000000 -0.000240 6 C 0.000269 0.003266 7 C 0.000465 -0.000032 8 C 0.001839 0.000292 9 C -0.000008 -0.000029 10 C -0.000004 -0.000000 11 C 0.000310 0.000369 12 N 0.000000 0.000000 13 N -0.000000 0.000000 14 N 0.000000 0.000000 15 O -0.000096 -0.003135 16 O 0.000039 0.000037 17 O 0.001855 0.001523 18 O 0.000000 0.000001 19 O -0.000002 -0.000003 20 O 0.000000 0.000000 21 O -0.000000 -0.000000 22 O 0.000090 -0.001037 23 H 0.004671 0.005946 24 H 0.000589 0.000386 25 H -0.000000 -0.000002 26 H -0.000000 0.000368 27 H 0.000128 0.000003 28 H -0.000000 -0.000000 29 H 0.000000 0.000000 30 H 0.000001 0.000019 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H -0.000000 -0.000000 34 H 0.000000 0.000000 35 H -0.000000 0.000000 36 H -0.000002 -0.000006 37 H 0.000000 0.000000 38 H -0.000030 -0.000007 39 H 0.000090 0.004494 40 H -0.048245 -0.041242 41 C 0.340749 0.334204 42 Cl -0.066606 -0.065970 43 Cl 16.920185 -0.065967 44 Cl -0.065967 16.921789 Mulliken charges: 1 1 C 0.357934 2 C 0.224886 3 C 0.003165 4 C 0.522511 5 C -0.088441 6 C 0.228698 7 C 0.100104 8 C 0.216949 9 C -0.076212 10 C 0.014145 11 C -0.028044 12 N -0.082206 13 N -0.185481 14 N -0.201509 15 O -0.380092 16 O -0.383508 17 O -0.636263 18 O -0.358716 19 O -0.385553 20 O -0.338732 21 O -0.423724 22 O -0.390973 23 H 0.053087 24 H 0.093778 25 H 0.109384 26 H 0.099568 27 H 0.107708 28 H 0.087508 29 H 0.122542 30 H 0.087075 31 H 0.128909 32 H 0.137506 33 H 0.177437 34 H 0.174584 35 H 0.181428 36 H 0.192375 37 H 0.207229 38 H 0.200854 39 H 0.202685 40 H 0.143850 41 C 0.049719 42 Cl -0.084760 43 Cl -0.088466 44 Cl -0.092940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357934 2 C 0.224886 3 C 0.150030 4 C 0.522511 5 C 0.020943 6 C 0.328265 7 C 0.100104 8 C 0.324656 9 C 0.011296 10 C 0.136687 11 C 0.059031 12 N 0.046703 13 N -0.047975 14 N 0.150512 15 O -0.380092 16 O -0.383508 17 O -0.636263 18 O -0.177288 19 O -0.193178 20 O -0.131503 21 O -0.222869 22 O -0.188288 41 C 0.193569 42 Cl -0.084760 43 Cl -0.088466 44 Cl -0.092940 APT charges: 1 1 C 1.722643 2 C 1.815737 3 C 0.504322 4 C 0.370867 5 C 0.518100 6 C 0.415987 7 C 0.360122 8 C 0.545844 9 C -0.100991 10 C 0.951385 11 C 0.291903 12 N -0.920058 13 N -0.942528 14 N -0.960719 15 O -1.017488 16 O -1.011017 17 O -1.377114 18 O -0.790138 19 O -0.787407 20 O -0.788280 21 O -0.771146 22 O -0.763236 23 H 0.020524 24 H -0.036963 25 H -0.027789 26 H -0.061184 27 H -0.045046 28 H 0.017989 29 H -0.012926 30 H -0.033984 31 H 0.257812 32 H 0.284600 33 H 0.298826 34 H 0.300322 35 H 0.316189 36 H 0.352668 37 H 0.322690 38 H 0.388065 39 H 0.325952 40 H 0.276448 41 C 1.054903 42 Cl -0.424574 43 Cl -0.415299 44 Cl -0.426010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.722643 2 C 1.815737 3 C 0.487883 4 C 0.370867 5 C 0.490311 6 C 0.354803 7 C 0.360122 8 C 0.500798 9 C -0.083003 10 C 0.938459 11 C 0.257919 12 N -0.662247 13 N -0.657928 14 N -0.361571 15 O -1.017488 16 O -1.011017 17 O -1.377114 18 O -0.473949 19 O -0.434739 20 O -0.465590 21 O -0.383081 22 O -0.437283 41 C 1.331351 42 Cl -0.424574 43 Cl -0.415299 44 Cl -0.426010 Electronic spatial extent (au): = 10897.2017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 20.9869 Y= 1.6192 Z= 1.9119 Tot= 21.1359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.9892 YY= -180.1267 ZZ= -149.4308 XY= -31.0824 XZ= 2.7761 YZ= 13.4440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.8597 YY= -33.2778 ZZ= -2.5819 XY= -31.0824 XZ= 2.7761 YZ= 13.4440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 568.1387 YYY= -2.2795 ZZZ= -8.8296 XYY= 35.8036 XXY= -126.9363 XXZ= 37.0645 XZZ= 76.8180 YZZ= 8.8252 YYZ= 24.1959 XYZ= 13.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7023.3223 YYYY= -2575.1873 ZZZZ= -1363.6296 XXXY= -936.3520 XXXZ= 137.1366 YYYX= -6.4770 YYYZ= 91.5202 ZZZX= -41.5064 ZZZY= 113.3817 XXYY= -1877.5998 XXZZ= -1590.2327 YYZZ= -632.4049 XXYZ= 51.4758 YYXZ= -8.3396 ZZXY= -118.1361 N-N= 3.396458286044D+03 E-N=-1.297448574950D+04 KE= 2.607636314075D+03 Exact polarizability: 281.321 -5.517 262.479 -3.208 0.217 267.395 Approx polarizability: 239.560 1.504 243.949 -4.139 2.519 253.370 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 81406 NPrTT= 235620 LenC2= 68985 LenP2D= 141644. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0296 -0.0023 -0.0017 0.0020 2.7358 5.9067 Low frequencies --- 16.4429 27.3784 40.9703 Diagonal vibrational polarizability: 412.0630348 599.3631821 504.1999319 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 -- 16.4003 27.3490 40.9642 Red. masses -- 9.1683 18.7523 9.5336 Frc consts -- 0.0015 0.0083 0.0094 IR Inten -- 3.9029 0.3097 2.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.09 -0.00 0.01 0.08 0.05 0.12 -0.02 2 6 0.00 -0.05 -0.17 0.00 0.00 -0.04 0.01 -0.12 0.05 3 6 0.01 -0.03 -0.11 0.01 -0.03 -0.15 -0.10 -0.15 0.01 4 6 -0.03 -0.03 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 0.00 5 6 -0.10 -0.07 -0.01 -0.03 0.05 -0.05 -0.03 -0.03 -0.00 6 6 -0.08 -0.07 -0.07 -0.02 0.03 -0.10 -0.05 -0.09 0.01 7 6 -0.01 -0.03 -0.05 0.01 -0.01 -0.12 -0.09 -0.10 0.00 8 6 0.05 0.01 -0.05 0.03 -0.04 -0.07 -0.07 -0.10 0.01 9 6 0.03 0.02 0.02 0.02 -0.02 -0.02 -0.05 -0.04 -0.01 10 6 0.11 0.07 0.03 0.05 -0.06 0.02 -0.03 -0.03 -0.00 11 6 -0.02 -0.04 -0.11 -0.01 0.02 0.01 0.04 -0.06 0.04 12 7 0.08 0.07 0.08 0.03 -0.04 0.07 0.02 0.08 -0.01 13 7 -0.05 -0.02 0.05 -0.02 0.04 0.04 0.02 0.04 -0.01 14 7 -0.01 0.02 0.13 -0.01 0.02 0.13 0.11 0.25 -0.02 15 8 -0.06 -0.08 -0.16 -0.02 0.03 -0.08 -0.01 -0.12 0.04 16 8 0.07 0.00 -0.14 0.03 -0.04 -0.05 -0.02 -0.13 0.04 17 8 0.02 -0.05 -0.24 0.00 -0.00 -0.03 0.04 -0.14 0.07 18 8 -0.16 -0.12 -0.02 -0.06 0.10 -0.03 0.01 -0.01 0.00 19 8 -0.03 -0.01 0.04 0.00 -0.01 -0.14 -0.12 -0.08 -0.02 20 8 0.16 0.11 0.08 0.07 -0.09 0.01 -0.10 -0.04 -0.04 21 8 0.04 -0.01 -0.12 0.01 -0.01 0.06 0.07 -0.05 0.05 22 8 -0.05 -0.07 -0.09 0.04 0.05 -0.23 -0.17 -0.20 0.03 23 1 0.02 -0.04 -0.18 -0.00 -0.01 -0.07 -0.06 -0.19 -0.03 24 1 0.06 0.01 -0.09 0.01 -0.11 -0.18 -0.11 -0.12 0.02 25 1 -0.11 -0.06 0.06 -0.03 0.05 -0.07 -0.06 -0.01 -0.02 26 1 -0.13 -0.10 -0.07 -0.04 0.05 -0.13 -0.06 -0.09 0.01 27 1 0.11 0.05 -0.04 0.05 -0.07 -0.08 -0.10 -0.11 0.00 28 1 0.01 0.03 0.08 0.02 -0.02 -0.04 -0.08 -0.02 -0.03 29 1 0.14 0.07 -0.04 0.05 -0.07 0.04 0.02 -0.07 0.04 30 1 -0.07 -0.09 -0.13 -0.04 0.05 0.02 0.06 -0.05 0.04 31 1 0.12 0.10 0.10 0.04 -0.07 0.10 0.06 0.16 -0.02 32 1 -0.10 -0.05 0.06 -0.04 0.08 0.05 0.04 0.07 -0.01 33 1 -0.06 0.02 0.14 -0.04 0.06 0.14 0.13 0.28 -0.03 34 1 0.05 0.10 0.17 0.01 0.02 0.16 0.11 0.28 -0.04 35 1 -0.22 -0.15 -0.01 -0.07 0.12 -0.06 -0.01 -0.01 -0.00 36 1 -0.05 -0.03 0.04 -0.01 0.01 -0.19 -0.13 -0.09 -0.01 37 1 0.23 0.13 0.05 0.11 -0.13 0.02 -0.15 -0.06 -0.02 38 1 0.06 -0.01 -0.18 0.02 -0.02 0.05 0.09 -0.09 0.06 39 1 -0.08 -0.10 -0.13 0.03 0.12 -0.20 -0.15 -0.26 0.02 40 1 0.01 0.03 0.02 -0.00 -0.04 -0.05 0.02 -0.01 -0.01 41 6 0.00 0.04 0.08 -0.01 -0.01 0.04 0.05 0.08 -0.02 42 17 0.01 0.07 0.20 0.01 -0.11 -0.24 -0.08 0.17 -0.07 43 17 -0.09 -0.02 0.08 -0.08 0.36 0.16 0.12 0.13 -0.02 44 17 0.08 0.09 0.05 0.03 -0.26 0.36 0.15 0.09 0.00 4 5 6 A A A Frequencies -- 53.3507 63.2441 66.0082 Red. masses -- 17.1996 6.5128 16.7562 Frc consts -- 0.0288 0.0153 0.0430 IR Inten -- 0.3173 9.8454 0.7342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 0.09 0.11 0.01 -0.04 -0.05 -0.02 2 6 -0.01 -0.03 0.03 -0.01 -0.03 -0.01 0.01 -0.03 -0.04 3 6 -0.05 -0.06 0.01 0.06 0.03 0.02 -0.05 -0.06 -0.04 4 6 -0.02 -0.01 0.01 0.00 -0.07 -0.00 -0.01 0.01 -0.03 5 6 -0.02 -0.00 0.01 0.01 -0.07 0.01 -0.04 -0.01 -0.03 6 6 -0.03 -0.02 0.01 0.02 -0.04 0.01 -0.04 -0.02 -0.04 7 6 -0.05 -0.03 0.01 0.04 -0.03 0.01 -0.04 -0.02 -0.04 8 6 -0.04 -0.03 0.01 0.01 -0.04 0.00 -0.01 -0.01 -0.03 9 6 -0.03 -0.02 0.01 0.01 -0.06 0.00 -0.01 0.02 -0.02 10 6 -0.05 -0.04 0.01 0.02 -0.05 0.01 0.01 0.04 -0.03 11 6 -0.01 -0.01 0.04 -0.01 -0.06 -0.02 0.01 -0.01 -0.04 12 7 -0.05 -0.05 0.00 0.07 0.06 0.01 -0.01 -0.01 -0.02 13 7 -0.02 0.00 0.01 0.00 -0.06 0.00 -0.01 0.01 -0.02 14 7 -0.05 -0.07 -0.00 0.19 0.34 0.01 -0.09 -0.16 -0.02 15 8 -0.02 -0.02 0.03 0.00 -0.02 0.00 -0.02 -0.04 -0.04 16 8 -0.03 -0.03 0.02 -0.01 -0.02 -0.00 0.01 -0.03 -0.04 17 8 -0.01 -0.03 0.03 -0.04 -0.01 -0.01 0.02 -0.04 -0.04 18 8 -0.01 0.02 0.01 0.00 -0.09 0.00 -0.04 -0.01 -0.03 19 8 -0.06 -0.01 -0.00 0.08 -0.06 0.02 -0.07 -0.00 -0.03 20 8 -0.06 -0.06 -0.01 -0.03 -0.09 -0.03 0.04 0.09 0.01 21 8 -0.01 -0.03 0.06 -0.02 -0.05 -0.03 0.03 0.01 -0.05 22 8 -0.14 -0.14 0.07 0.17 0.12 -0.04 -0.07 -0.05 -0.07 23 1 -0.01 -0.10 -0.07 -0.00 0.08 0.11 -0.04 -0.07 -0.00 24 1 -0.04 0.01 0.03 0.04 -0.06 -0.01 -0.07 -0.10 -0.05 25 1 -0.03 0.00 -0.01 0.03 -0.08 0.03 -0.05 0.00 -0.02 26 1 -0.03 -0.01 0.01 0.03 -0.04 0.01 -0.05 -0.03 -0.04 27 1 -0.04 -0.03 0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.03 28 1 -0.03 -0.02 -0.01 0.01 -0.06 0.01 -0.02 0.03 -0.01 29 1 -0.07 -0.04 0.03 0.06 -0.10 0.06 0.00 0.06 -0.08 30 1 -0.01 0.01 0.04 -0.02 -0.07 -0.02 0.01 -0.02 -0.04 31 1 -0.08 -0.09 0.00 0.17 0.26 -0.01 -0.05 -0.09 -0.01 32 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.02 -0.02 33 1 -0.04 -0.07 -0.01 0.20 0.36 0.01 -0.10 -0.17 -0.02 34 1 -0.06 -0.10 -0.01 0.19 0.37 0.00 -0.08 -0.15 -0.01 35 1 -0.01 0.02 0.01 0.00 -0.10 0.01 -0.06 -0.02 -0.03 36 1 -0.05 -0.03 0.04 0.08 -0.04 -0.02 -0.10 -0.01 -0.05 37 1 -0.07 -0.08 0.00 -0.17 -0.06 -0.01 0.14 0.08 -0.01 38 1 -0.01 -0.03 0.06 -0.03 -0.04 -0.04 0.04 -0.01 -0.05 39 1 -0.14 -0.22 0.02 0.15 0.22 -0.00 -0.08 -0.03 -0.07 40 1 0.20 0.41 -0.21 -0.06 0.11 0.04 0.03 0.20 0.45 41 6 0.13 0.21 -0.11 -0.07 0.05 0.02 0.04 0.10 0.22 42 17 0.56 -0.06 0.03 0.01 -0.02 0.01 0.10 0.00 -0.01 43 17 -0.21 0.17 -0.07 -0.07 0.02 0.01 0.45 0.03 0.14 44 17 -0.06 0.12 -0.06 -0.20 0.04 -0.01 -0.39 0.10 0.08 7 8 9 A A A Frequencies -- 73.9175 88.1284 113.5334 Red. masses -- 7.9315 5.4444 5.5975 Frc consts -- 0.0255 0.0249 0.0425 IR Inten -- 3.5997 1.9034 36.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.01 0.02 -0.02 -0.03 -0.01 -0.01 0.01 2 6 -0.05 -0.03 -0.01 0.03 -0.07 0.08 -0.09 0.03 0.07 3 6 -0.02 0.09 0.02 -0.05 -0.10 0.01 0.01 0.02 -0.01 4 6 -0.07 -0.01 0.01 0.03 -0.01 0.01 -0.05 -0.06 -0.03 5 6 -0.09 -0.03 0.03 0.03 -0.01 0.01 0.01 -0.02 -0.04 6 6 -0.09 -0.03 0.02 0.01 -0.04 0.03 0.03 0.05 -0.03 7 6 -0.06 -0.00 0.03 -0.04 -0.06 0.01 0.01 -0.01 -0.06 8 6 -0.08 -0.00 0.02 -0.03 -0.07 0.03 -0.05 -0.07 -0.03 9 6 -0.08 -0.00 0.01 -0.01 0.00 0.02 -0.04 -0.07 -0.03 10 6 -0.10 -0.01 0.01 0.05 0.10 -0.02 0.04 0.02 -0.04 11 6 -0.05 -0.02 -0.00 0.06 -0.03 0.02 -0.08 -0.03 -0.02 12 7 -0.08 0.02 -0.01 0.03 0.05 -0.03 -0.03 -0.09 0.01 13 7 -0.06 0.00 -0.00 0.04 0.01 -0.01 -0.06 -0.08 -0.01 14 7 -0.05 0.04 -0.03 -0.02 -0.12 -0.04 0.05 0.16 0.03 15 8 -0.08 -0.04 -0.01 0.04 -0.06 0.08 -0.02 0.07 0.04 16 8 -0.07 -0.00 0.00 -0.01 -0.08 0.06 -0.10 -0.03 0.04 17 8 -0.02 -0.05 -0.02 0.03 -0.07 0.12 -0.13 0.05 0.14 18 8 -0.11 -0.07 0.02 0.06 0.01 0.02 -0.00 -0.00 -0.04 19 8 -0.01 -0.04 0.06 -0.08 -0.04 -0.03 0.07 -0.05 -0.14 20 8 -0.13 -0.02 -0.02 0.05 0.24 0.08 0.13 0.20 0.12 21 8 -0.05 -0.02 0.00 0.08 0.01 -0.03 -0.16 0.01 -0.12 22 8 0.18 0.31 -0.16 0.08 0.12 -0.22 0.01 -0.05 0.09 23 1 -0.14 0.20 0.21 -0.10 -0.06 0.27 0.02 0.01 -0.09 24 1 -0.04 -0.10 -0.05 -0.12 -0.36 -0.08 0.01 0.11 0.02 25 1 -0.10 -0.03 0.06 0.01 0.00 -0.01 0.06 -0.05 -0.06 26 1 -0.11 -0.05 0.02 0.01 -0.03 0.03 0.08 0.09 -0.04 27 1 -0.08 0.01 0.02 -0.06 -0.09 0.02 -0.06 -0.12 -0.05 28 1 -0.08 -0.01 0.01 -0.07 0.04 0.03 -0.08 -0.05 -0.00 29 1 -0.09 -0.02 0.03 0.07 0.11 -0.12 0.06 0.06 -0.21 30 1 -0.06 -0.02 -0.00 0.11 -0.07 0.02 -0.02 -0.08 -0.03 31 1 -0.07 0.04 -0.02 -0.00 -0.01 -0.02 0.04 0.01 0.02 32 1 -0.06 -0.01 -0.00 0.05 -0.03 -0.02 -0.04 0.02 -0.00 33 1 -0.03 0.06 -0.03 -0.02 -0.14 -0.05 -0.03 -0.01 0.04 34 1 -0.06 0.05 -0.03 -0.01 -0.07 -0.05 0.01 0.02 0.04 35 1 -0.11 -0.08 0.03 0.04 0.00 0.01 0.01 0.01 -0.04 36 1 -0.04 -0.00 -0.05 -0.15 -0.03 -0.17 0.14 -0.02 -0.07 37 1 -0.19 -0.02 -0.00 0.32 0.22 0.02 0.65 0.12 0.02 38 1 -0.05 -0.02 0.01 0.10 -0.02 -0.02 -0.19 0.04 -0.09 39 1 0.18 0.54 -0.06 0.12 0.34 -0.09 0.00 -0.13 0.05 40 1 0.13 -0.06 -0.01 -0.04 0.03 -0.04 0.04 -0.02 0.01 41 6 0.14 -0.03 0.00 -0.04 0.03 -0.03 0.04 -0.01 0.00 42 17 0.12 -0.01 0.02 -0.03 0.02 -0.00 0.04 -0.01 0.00 43 17 0.15 -0.03 0.00 -0.09 0.03 -0.02 0.05 -0.01 0.00 44 17 0.18 -0.02 0.01 -0.04 0.03 -0.02 0.05 -0.01 0.01 10 11 12 A A A Frequencies -- 130.9303 133.6327 148.6178 Red. masses -- 2.7738 3.8944 1.5376 Frc consts -- 0.0280 0.0410 0.0200 IR Inten -- 79.2688 8.2360 123.7371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 0.03 0.03 -0.00 -0.00 0.01 2 6 -0.02 0.01 0.03 0.02 -0.06 -0.04 -0.00 0.01 -0.01 3 6 0.02 0.01 -0.01 -0.02 0.09 0.07 -0.02 -0.03 0.01 4 6 -0.01 -0.01 -0.00 -0.01 0.04 -0.03 0.00 -0.01 -0.01 5 6 0.00 -0.00 -0.00 -0.04 0.03 -0.04 0.02 -0.00 -0.01 6 6 0.02 0.02 -0.01 -0.04 -0.03 -0.04 0.01 -0.01 0.02 7 6 0.01 -0.00 -0.03 -0.02 -0.03 -0.04 -0.01 0.01 0.03 8 6 -0.01 -0.03 -0.01 -0.05 -0.04 -0.05 0.01 0.03 0.01 9 6 -0.01 -0.01 -0.00 -0.03 0.00 -0.05 0.01 -0.00 -0.01 10 6 0.04 0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.03 -0.00 11 6 -0.02 -0.00 0.00 0.04 0.01 -0.01 -0.00 -0.00 -0.02 12 7 0.12 0.20 0.01 -0.02 -0.03 0.02 -0.04 -0.09 0.01 13 7 -0.02 -0.05 0.01 0.00 0.12 -0.00 0.00 0.00 -0.00 14 7 -0.07 -0.19 0.03 -0.07 -0.04 0.07 -0.00 -0.03 0.02 15 8 0.00 0.03 0.01 -0.01 -0.05 -0.05 0.01 -0.01 0.02 16 8 -0.02 -0.02 0.01 -0.02 -0.06 -0.04 -0.00 0.04 -0.00 17 8 -0.04 0.02 0.06 0.06 -0.09 -0.02 -0.00 0.02 -0.04 18 8 -0.03 -0.02 -0.01 -0.00 0.06 -0.03 0.07 0.01 -0.00 19 8 0.04 -0.02 -0.06 0.04 -0.07 -0.05 -0.04 0.04 0.06 20 8 -0.07 -0.00 -0.04 -0.01 0.02 0.00 -0.01 -0.01 0.02 21 8 -0.02 0.01 -0.03 0.10 -0.00 0.05 -0.03 -0.00 -0.03 22 8 0.01 -0.02 0.03 0.14 0.06 0.23 -0.03 0.00 -0.05 23 1 0.02 0.01 -0.05 -0.08 0.14 0.06 -0.00 -0.04 0.06 24 1 0.02 0.05 -0.00 -0.07 0.18 0.10 -0.02 -0.09 -0.01 25 1 0.03 -0.02 0.01 -0.07 0.05 -0.06 0.01 0.00 -0.03 26 1 0.03 0.04 -0.02 -0.07 -0.05 -0.05 0.01 -0.02 0.03 27 1 -0.01 -0.05 -0.02 -0.07 -0.05 -0.06 0.01 0.04 0.02 28 1 -0.04 0.01 0.01 -0.06 0.02 -0.08 0.03 -0.01 -0.01 29 1 0.12 -0.06 0.07 0.01 -0.01 -0.04 -0.04 -0.00 -0.01 30 1 -0.00 -0.02 -0.00 0.03 0.04 0.00 -0.00 -0.01 -0.02 31 1 0.14 0.22 0.01 -0.08 -0.21 0.06 -0.07 -0.17 0.03 32 1 -0.10 -0.22 -0.00 0.00 0.21 0.01 0.02 0.10 0.01 33 1 0.15 0.47 0.02 -0.03 0.18 0.08 0.19 0.52 0.01 34 1 0.22 0.60 0.08 0.04 0.19 0.11 0.21 0.56 0.04 35 1 -0.07 -0.03 -0.00 0.03 0.08 -0.04 0.13 0.02 0.00 36 1 0.07 -0.01 -0.04 0.11 -0.06 0.04 -0.09 0.02 0.01 37 1 -0.18 -0.01 -0.01 0.57 -0.22 -0.01 0.41 -0.19 0.01 38 1 -0.02 0.01 -0.03 0.13 -0.06 0.06 -0.04 0.02 -0.03 39 1 0.00 -0.06 0.01 0.12 0.03 0.20 -0.02 0.04 -0.02 40 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 41 6 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 42 17 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 43 17 0.01 -0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 44 17 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 151.6242 159.8752 171.4417 Red. masses -- 2.8569 1.9148 2.8159 Frc consts -- 0.0387 0.0288 0.0488 IR Inten -- 58.7073 123.3582 33.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.04 0.01 -0.01 0.04 -0.01 -0.01 -0.02 2 6 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.05 3 6 -0.08 -0.04 0.09 -0.03 -0.03 0.04 0.01 0.01 -0.01 4 6 -0.01 0.01 -0.03 -0.00 -0.01 -0.02 -0.03 -0.05 0.02 5 6 0.01 0.01 -0.03 0.02 0.00 -0.02 0.01 0.01 -0.02 6 6 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 7 6 -0.04 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 8 6 -0.03 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.00 9 6 -0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.01 -0.03 0.03 10 6 0.04 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.03 -0.00 11 6 -0.00 -0.00 -0.05 -0.01 -0.00 -0.03 -0.06 -0.02 0.04 12 7 0.01 -0.01 0.03 0.08 0.09 0.03 -0.00 0.04 -0.02 13 7 -0.03 0.01 0.01 -0.03 -0.05 0.01 -0.04 -0.10 -0.00 14 7 -0.03 -0.01 0.07 0.00 0.02 0.08 0.01 0.01 -0.05 15 8 0.01 -0.02 0.03 0.01 -0.01 0.01 -0.03 -0.02 -0.05 16 8 -0.04 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 -0.04 17 8 -0.02 -0.00 0.00 -0.02 0.02 -0.03 -0.03 -0.01 -0.10 18 8 0.08 0.05 -0.02 0.08 0.03 -0.01 0.09 0.15 0.04 19 8 -0.09 0.02 -0.02 -0.05 0.02 0.00 0.01 -0.02 0.01 20 8 0.20 -0.11 -0.03 -0.11 -0.03 -0.03 0.02 0.09 0.04 21 8 -0.01 0.04 -0.11 -0.02 -0.00 -0.04 -0.03 -0.09 0.16 22 8 0.03 0.04 0.06 0.00 0.01 -0.00 0.02 0.00 0.01 23 1 -0.10 -0.02 0.23 -0.03 -0.03 0.11 -0.00 0.02 -0.03 24 1 -0.19 -0.12 0.05 -0.08 -0.09 0.01 0.02 0.03 0.00 25 1 -0.00 0.02 -0.08 0.02 0.00 -0.06 -0.01 0.01 -0.13 26 1 0.00 -0.02 0.02 0.02 -0.01 0.02 -0.02 -0.04 0.00 27 1 -0.05 0.01 -0.01 -0.00 0.02 0.00 0.04 0.01 0.01 28 1 -0.02 0.01 -0.03 0.00 -0.00 -0.01 -0.00 -0.03 0.06 29 1 0.04 -0.01 -0.02 0.07 -0.07 0.08 0.01 0.03 -0.05 30 1 0.03 -0.05 -0.06 -0.01 -0.01 -0.03 -0.13 0.06 0.06 31 1 0.04 0.04 0.03 0.11 0.13 0.04 0.05 0.14 -0.04 32 1 -0.06 0.02 0.02 -0.08 -0.08 0.02 -0.04 -0.13 -0.01 33 1 -0.04 0.04 0.08 -0.18 -0.39 0.09 0.05 0.07 -0.05 34 1 -0.00 0.01 0.10 -0.11 -0.37 0.09 0.04 0.15 -0.06 35 1 0.20 0.08 -0.02 0.26 0.08 -0.01 0.67 0.36 -0.01 36 1 -0.13 -0.00 -0.04 -0.08 0.01 -0.02 0.01 -0.02 0.02 37 1 -0.71 0.29 -0.02 0.51 -0.37 0.00 -0.23 0.27 0.01 38 1 -0.01 0.04 -0.11 -0.03 0.01 -0.06 -0.02 -0.08 0.12 39 1 0.07 0.12 0.12 0.03 0.05 0.04 0.02 -0.01 0.01 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 43 17 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 44 17 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 16 17 18 A A A Frequencies -- 187.4898 206.9308 220.7192 Red. masses -- 2.3798 1.7761 6.1547 Frc consts -- 0.0493 0.0448 0.1767 IR Inten -- 15.9160 127.4748 0.7284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 0.00 -0.00 0.01 0.04 -0.01 2 6 -0.01 -0.02 0.04 0.01 0.02 0.00 -0.03 0.02 0.03 3 6 0.08 0.08 -0.10 -0.03 -0.03 0.03 -0.01 0.04 -0.01 4 6 -0.01 0.02 -0.02 0.01 0.01 0.00 -0.00 0.03 -0.12 5 6 -0.02 0.00 -0.00 -0.01 -0.03 0.03 0.01 -0.04 -0.06 6 6 -0.04 -0.02 0.02 0.02 0.03 -0.01 -0.02 -0.01 0.01 7 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.02 0.02 8 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.04 0.02 -0.03 9 6 -0.02 -0.00 -0.03 0.01 0.02 0.00 -0.00 0.03 -0.12 10 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.08 0.04 -0.09 11 6 0.02 0.00 -0.02 0.01 0.01 0.00 -0.03 0.05 0.05 12 7 0.00 0.02 0.00 -0.01 -0.02 -0.00 0.07 0.06 -0.02 13 7 -0.01 0.07 -0.01 0.02 0.02 -0.00 -0.02 0.06 -0.07 14 7 -0.04 -0.00 0.03 0.01 -0.00 -0.01 -0.04 -0.01 0.07 15 8 -0.02 -0.04 0.03 0.02 0.03 -0.01 -0.05 0.02 0.02 16 8 -0.04 -0.01 0.03 0.02 -0.00 -0.01 -0.05 0.02 0.02 17 8 0.02 -0.05 0.05 0.01 0.02 0.02 -0.02 0.01 0.06 18 8 0.03 0.02 0.00 -0.14 -0.12 0.01 0.11 -0.24 -0.15 19 8 0.09 -0.06 0.13 -0.02 0.03 -0.08 -0.03 0.03 0.12 20 8 0.01 -0.02 -0.03 0.00 -0.01 -0.00 0.18 -0.00 -0.09 21 8 0.01 0.05 -0.10 0.01 0.00 0.02 -0.07 -0.13 0.29 22 8 -0.04 -0.01 -0.06 0.00 -0.00 0.01 -0.06 0.03 -0.03 23 1 0.08 0.07 -0.31 -0.02 -0.04 0.12 -0.01 0.04 -0.06 24 1 0.25 0.20 -0.04 -0.10 -0.08 0.01 0.04 0.06 -0.00 25 1 -0.05 0.01 -0.02 0.03 -0.05 0.13 -0.01 -0.02 0.02 26 1 -0.05 -0.03 0.01 0.03 0.02 0.00 0.02 -0.00 0.03 27 1 -0.05 -0.03 0.00 0.01 0.01 -0.01 -0.12 0.03 -0.03 28 1 -0.03 0.01 -0.04 0.01 0.02 0.00 -0.03 0.04 -0.09 29 1 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.12 0.01 -0.10 30 1 0.07 -0.05 -0.03 0.01 0.02 0.01 -0.03 0.25 0.11 31 1 -0.03 -0.06 0.02 -0.01 -0.02 -0.00 0.11 0.08 -0.00 32 1 -0.02 0.10 -0.00 -0.00 -0.00 -0.00 -0.09 0.04 -0.06 33 1 -0.09 -0.06 0.04 0.03 0.04 -0.01 -0.14 -0.04 0.09 34 1 -0.04 -0.04 0.06 0.00 -0.00 -0.02 -0.01 -0.06 0.13 35 1 0.71 0.19 0.03 0.92 0.12 0.09 -0.01 -0.40 -0.01 36 1 0.14 -0.04 0.14 -0.03 0.03 -0.09 -0.06 0.01 0.09 37 1 -0.08 0.01 -0.02 0.05 -0.04 0.00 0.26 -0.03 -0.09 38 1 0.00 0.05 -0.08 0.01 0.00 0.02 -0.10 -0.13 0.37 39 1 -0.10 -0.10 -0.14 0.07 0.03 0.08 -0.05 0.02 -0.03 40 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 17 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 17 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 244.0850 258.6133 262.4897 Red. masses -- 2.4254 2.7770 24.6513 Frc consts -- 0.0851 0.1094 1.0007 IR Inten -- 31.9309 11.0260 0.1390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 -0.05 -0.03 0.01 -0.01 -0.00 0.00 2 6 -0.01 0.01 -0.04 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 3 6 0.03 -0.06 0.02 -0.00 0.04 0.01 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 -0.03 0.02 0.00 -0.00 0.01 0.00 5 6 0.02 -0.02 0.03 0.03 0.01 0.02 0.00 0.00 0.01 6 6 0.03 0.00 0.03 0.02 0.02 0.03 -0.00 0.00 0.01 7 6 0.04 -0.01 0.01 -0.00 0.02 0.02 0.00 0.00 0.00 8 6 0.01 -0.00 0.00 -0.04 0.01 0.01 -0.01 -0.00 0.00 9 6 -0.02 0.00 0.02 -0.04 -0.01 -0.01 -0.01 0.00 -0.00 10 6 -0.03 0.02 0.02 -0.05 -0.02 0.00 -0.01 -0.00 -0.00 11 6 -0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.01 0.00 12 7 -0.03 0.01 0.01 -0.07 -0.03 0.02 -0.01 -0.00 0.00 13 7 -0.02 0.07 0.00 -0.07 -0.08 0.02 -0.01 -0.01 0.00 14 7 -0.07 0.03 0.08 -0.02 0.03 0.01 -0.01 0.00 -0.00 15 8 0.02 0.01 -0.01 0.04 0.00 0.02 -0.00 0.00 0.00 16 8 0.01 -0.00 -0.03 -0.06 0.02 -0.02 -0.01 0.00 0.00 17 8 -0.04 0.04 -0.05 -0.03 0.01 -0.02 0.01 -0.01 -0.00 18 8 0.14 -0.09 -0.00 0.08 -0.06 -0.01 0.02 -0.01 -0.00 19 8 0.07 -0.04 -0.10 0.06 -0.02 -0.07 0.02 -0.01 -0.02 20 8 -0.10 0.06 0.02 0.02 -0.02 0.03 0.01 -0.01 0.00 21 8 0.02 -0.00 0.01 0.21 0.08 0.03 0.02 0.02 0.00 22 8 0.01 -0.04 -0.03 -0.08 0.03 -0.03 -0.01 0.00 -0.01 23 1 0.05 -0.08 0.07 0.02 0.02 -0.03 0.01 -0.00 0.02 24 1 0.00 -0.11 -0.00 0.03 0.04 0.01 0.00 -0.01 -0.00 25 1 0.03 -0.02 0.03 0.04 0.00 0.04 -0.00 0.01 0.01 26 1 0.02 0.00 0.02 0.01 0.00 0.04 -0.01 0.00 0.01 27 1 0.01 0.02 0.01 -0.04 0.02 0.01 -0.01 0.00 0.00 28 1 -0.02 0.00 0.03 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 29 1 -0.02 0.02 0.02 -0.06 -0.00 -0.03 -0.01 0.00 -0.01 30 1 -0.04 -0.01 -0.01 -0.05 0.00 -0.03 -0.00 0.01 -0.00 31 1 -0.24 -0.43 0.06 0.18 0.47 -0.02 0.05 0.13 -0.01 32 1 0.08 0.38 0.02 -0.20 -0.37 0.01 -0.05 -0.10 -0.00 33 1 -0.26 -0.25 0.10 0.14 0.37 -0.01 0.05 0.10 -0.01 34 1 0.06 0.23 0.15 -0.14 -0.23 -0.03 -0.04 -0.08 -0.02 35 1 0.03 -0.18 0.06 0.03 -0.13 0.04 0.02 -0.03 0.01 36 1 0.12 0.01 -0.11 0.14 0.04 -0.07 0.06 -0.00 0.01 37 1 -0.39 0.20 0.01 0.10 -0.02 0.01 0.04 -0.01 0.00 38 1 0.04 -0.03 -0.01 0.34 -0.14 0.03 0.03 0.00 0.00 39 1 0.02 -0.02 -0.01 -0.03 0.01 -0.00 -0.10 0.01 -0.07 40 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.19 -0.36 41 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.13 -0.26 42 17 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.07 0.49 43 17 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.16 0.37 -0.23 44 17 0.00 -0.00 0.00 0.00 0.01 0.01 -0.12 -0.40 -0.16 22 23 24 A A A Frequencies -- 264.9208 286.4375 291.4599 Red. masses -- 25.8505 2.9560 4.8106 Frc consts -- 1.0689 0.1429 0.2408 IR Inten -- 0.1297 47.8587 5.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.00 -0.02 -0.02 -0.06 0.04 -0.04 2 6 -0.00 -0.00 0.01 -0.02 -0.02 -0.01 -0.06 0.05 0.00 3 6 0.01 0.00 -0.01 0.00 0.02 -0.01 0.07 -0.23 0.02 4 6 0.00 -0.00 -0.00 -0.03 -0.05 -0.01 -0.03 0.08 -0.00 5 6 -0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.04 0.04 0.04 6 6 -0.01 -0.00 -0.00 0.03 0.02 -0.03 -0.02 -0.02 0.02 7 6 0.00 -0.01 -0.00 0.01 0.02 -0.01 0.07 -0.10 0.01 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 -0.02 -0.02 9 6 0.00 -0.00 -0.01 -0.00 -0.04 -0.02 0.02 0.00 -0.04 10 6 0.01 -0.00 -0.01 0.03 -0.02 -0.04 -0.00 -0.00 -0.06 11 6 0.00 -0.00 0.00 -0.01 -0.05 -0.02 -0.05 0.09 0.02 12 7 0.01 0.00 -0.01 0.04 -0.00 -0.03 -0.03 -0.00 -0.04 13 7 0.01 0.01 -0.01 -0.04 -0.08 -0.03 -0.04 0.07 -0.03 14 7 0.00 -0.00 -0.01 0.00 0.03 0.03 -0.08 0.03 -0.01 15 8 -0.00 -0.00 0.01 0.07 -0.00 0.06 -0.05 0.02 0.03 16 8 -0.00 -0.00 0.00 -0.05 0.03 0.01 0.01 0.01 -0.02 17 8 -0.01 0.01 0.01 -0.12 0.07 0.04 -0.10 0.09 -0.02 18 8 -0.02 0.02 0.00 -0.12 0.05 -0.01 -0.03 0.02 0.03 19 8 0.00 -0.01 0.03 -0.04 0.06 0.10 0.00 -0.07 0.13 20 8 0.01 -0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 -0.05 21 8 -0.00 -0.01 0.00 0.19 -0.01 0.03 0.03 0.12 0.04 22 8 0.02 0.00 0.00 0.00 0.01 0.00 0.24 -0.17 0.00 23 1 -0.00 0.01 -0.01 0.01 0.01 -0.03 0.09 -0.23 0.22 24 1 0.01 -0.00 -0.01 0.01 0.03 -0.01 -0.05 -0.38 -0.04 25 1 -0.01 0.00 -0.01 0.07 -0.04 -0.04 -0.07 0.07 0.06 26 1 -0.01 0.00 -0.01 0.06 0.03 -0.02 -0.04 0.05 -0.06 27 1 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.01 28 1 0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.02 0.01 -0.07 29 1 0.01 -0.00 -0.01 0.06 -0.03 -0.05 -0.01 0.01 -0.08 30 1 0.01 -0.00 0.00 -0.03 -0.06 -0.02 -0.05 0.09 0.02 31 1 -0.01 -0.03 -0.00 -0.14 -0.40 0.02 0.12 0.24 -0.04 32 1 0.02 0.03 -0.01 0.09 0.23 -0.02 -0.10 -0.15 -0.04 33 1 -0.01 -0.03 -0.00 -0.23 -0.38 0.05 0.02 0.29 -0.02 34 1 0.01 0.01 -0.00 0.17 0.37 0.10 -0.16 -0.21 -0.02 35 1 -0.01 0.03 -0.01 -0.04 0.12 -0.06 -0.03 0.01 0.03 36 1 0.01 -0.02 0.08 -0.12 0.01 0.07 -0.07 -0.14 0.17 37 1 0.02 -0.01 -0.01 -0.02 0.02 -0.04 0.15 -0.04 -0.06 38 1 -0.00 -0.00 -0.00 0.33 -0.24 0.05 0.09 0.05 0.01 39 1 -0.11 0.01 -0.08 0.04 -0.01 0.02 -0.11 -0.06 -0.19 40 1 0.11 0.36 -0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 6 0.08 0.27 -0.13 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 42 17 0.11 0.43 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 43 17 -0.02 -0.32 -0.37 0.01 0.00 -0.00 0.01 0.00 -0.00 44 17 -0.12 -0.21 0.45 0.00 -0.00 -0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 312.2128 318.1422 323.1795 Red. masses -- 3.7498 1.6155 2.0877 Frc consts -- 0.2154 0.0963 0.1285 IR Inten -- 22.2063 53.6750 22.1261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.03 0.00 2 6 0.05 -0.02 0.04 0.02 -0.01 -0.00 -0.03 0.01 0.01 3 6 0.05 0.03 -0.10 0.02 -0.03 0.03 0.01 0.01 -0.04 4 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.00 0.02 0.02 5 6 0.02 -0.00 -0.07 0.01 0.00 -0.02 -0.02 0.00 0.01 6 6 0.03 0.02 -0.06 0.03 -0.00 -0.00 -0.04 -0.01 -0.01 7 6 0.01 0.02 -0.06 0.03 0.01 0.01 -0.01 -0.01 -0.02 8 6 0.05 0.01 -0.02 0.00 0.01 -0.00 0.01 -0.02 -0.00 9 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 10 6 -0.06 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.00 0.02 11 6 0.04 -0.05 -0.01 0.01 -0.03 -0.01 -0.03 0.06 0.03 12 7 -0.05 -0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 13 7 -0.05 -0.01 0.01 -0.00 0.06 -0.01 -0.01 -0.07 0.01 14 7 -0.06 0.04 0.11 -0.05 0.01 0.04 0.03 0.00 -0.04 15 8 0.06 -0.00 -0.00 0.05 -0.02 0.03 -0.10 0.04 -0.08 16 8 0.07 -0.01 0.02 -0.00 0.01 0.01 0.03 -0.05 -0.02 17 8 0.05 -0.02 0.08 0.00 0.01 -0.02 0.00 -0.02 0.05 18 8 0.03 -0.05 -0.10 -0.06 0.04 -0.00 0.07 -0.04 -0.01 19 8 -0.14 0.14 0.04 0.07 -0.02 0.05 -0.05 0.02 0.04 20 8 -0.13 0.08 0.05 -0.01 0.02 -0.01 -0.01 -0.01 0.01 21 8 0.00 -0.06 -0.03 -0.03 -0.06 -0.00 0.03 0.12 -0.00 22 8 0.13 -0.04 0.04 -0.05 -0.02 -0.04 0.01 -0.02 -0.00 23 1 0.01 0.06 -0.21 0.06 -0.06 0.05 -0.01 0.03 -0.14 24 1 0.11 0.15 -0.06 -0.03 -0.03 0.03 0.06 0.12 -0.00 25 1 0.06 -0.03 -0.07 0.03 -0.02 -0.03 -0.07 0.04 0.02 26 1 0.04 0.03 -0.07 0.05 -0.01 0.02 -0.02 -0.01 0.00 27 1 0.07 -0.04 -0.04 -0.01 0.01 0.00 0.02 -0.03 -0.01 28 1 0.06 -0.04 0.02 0.00 -0.01 -0.02 0.01 0.01 0.01 29 1 -0.07 0.01 -0.01 -0.01 -0.00 -0.04 0.00 0.00 0.02 30 1 0.08 -0.05 -0.00 0.01 -0.02 -0.01 -0.02 0.04 0.03 31 1 0.09 0.23 -0.01 0.06 0.13 -0.01 -0.04 -0.11 0.01 32 1 -0.16 -0.21 -0.00 -0.05 -0.07 -0.02 0.03 0.03 0.01 33 1 -0.02 0.36 0.12 -0.02 0.19 0.05 0.00 -0.15 -0.04 34 1 -0.10 -0.22 0.16 -0.08 -0.16 0.07 0.07 0.15 -0.05 35 1 0.08 -0.08 -0.06 -0.10 0.07 -0.04 0.04 -0.10 0.04 36 1 -0.30 0.01 0.10 -0.02 0.08 -0.29 -0.21 0.05 -0.26 37 1 -0.34 0.23 0.02 -0.03 0.05 -0.02 0.01 -0.03 0.01 38 1 -0.02 -0.03 0.00 -0.06 -0.02 -0.01 0.07 0.05 0.01 39 1 -0.05 -0.09 -0.11 0.70 -0.04 0.48 0.69 -0.08 0.44 40 1 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 41 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 42 17 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 17 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 44 17 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 338.5177 345.4578 355.5612 Red. masses -- 4.9107 8.4462 4.0705 Frc consts -- 0.3316 0.5939 0.3032 IR Inten -- 44.2178 3.4618 0.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.03 -0.05 0.06 0.01 -0.08 0.05 0.03 2 6 -0.08 0.02 -0.05 -0.01 -0.06 0.05 0.01 -0.03 0.02 3 6 0.00 0.04 -0.08 -0.04 0.07 0.02 0.08 0.02 -0.13 4 6 0.04 -0.01 0.03 -0.02 -0.02 0.00 -0.03 0.00 0.02 5 6 -0.01 -0.02 -0.02 -0.02 -0.02 -0.00 -0.01 0.00 0.04 6 6 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.04 7 6 -0.03 -0.02 -0.03 -0.05 -0.01 0.03 -0.00 -0.01 -0.02 8 6 -0.03 -0.04 -0.01 0.05 -0.01 0.02 -0.00 0.03 0.03 9 6 -0.04 -0.08 0.03 0.05 0.12 0.04 -0.01 0.07 0.02 10 6 0.02 -0.08 0.08 -0.03 0.10 0.01 -0.03 0.08 0.01 11 6 -0.01 -0.04 -0.02 0.01 -0.15 0.00 -0.00 -0.05 -0.00 12 7 0.07 -0.00 0.04 -0.09 0.04 0.02 -0.09 0.10 0.05 13 7 0.17 0.22 0.02 -0.00 0.11 0.04 -0.06 -0.00 0.07 14 7 0.10 -0.11 -0.06 -0.06 0.00 -0.07 -0.04 0.02 -0.12 15 8 -0.02 -0.01 0.03 0.02 0.02 -0.10 0.06 -0.08 0.16 16 8 -0.15 0.05 -0.01 0.37 -0.25 -0.05 -0.03 0.06 0.09 17 8 -0.17 0.10 -0.07 -0.29 0.19 0.11 0.01 -0.01 -0.10 18 8 0.05 -0.03 -0.02 0.07 0.01 0.01 0.02 -0.02 0.03 19 8 -0.09 0.01 0.00 -0.00 -0.04 0.04 -0.07 0.05 -0.12 20 8 -0.04 0.01 0.13 0.06 -0.06 -0.07 0.11 -0.07 -0.06 21 8 0.05 -0.04 0.00 0.04 -0.11 -0.07 -0.01 -0.06 0.01 22 8 0.04 -0.01 0.01 -0.07 0.08 0.01 0.12 -0.06 0.01 23 1 -0.06 0.08 -0.21 -0.07 0.10 -0.05 0.02 0.07 -0.34 24 1 0.09 0.16 -0.03 0.03 0.11 0.04 0.23 0.20 -0.05 25 1 -0.03 -0.01 -0.03 -0.01 -0.03 -0.05 0.01 -0.01 0.04 26 1 0.01 -0.00 -0.02 -0.04 -0.04 0.03 -0.02 0.01 0.01 27 1 0.03 -0.05 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.01 28 1 -0.06 -0.06 -0.03 0.06 0.10 0.14 -0.03 0.08 0.06 29 1 0.09 -0.12 0.05 -0.12 0.14 0.09 -0.07 0.09 0.04 30 1 -0.07 -0.05 -0.04 0.13 -0.19 0.01 0.02 -0.04 0.00 31 1 0.07 0.05 0.01 -0.04 0.13 0.02 -0.13 -0.01 0.07 32 1 0.13 0.10 0.01 -0.04 0.00 0.03 -0.03 0.06 0.07 33 1 0.35 0.18 -0.09 0.08 0.14 -0.09 0.01 -0.23 -0.15 34 1 -0.09 -0.44 -0.17 -0.17 -0.14 -0.14 -0.06 0.22 -0.22 35 1 0.08 -0.04 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.05 36 1 -0.16 -0.03 -0.02 0.03 -0.03 0.06 -0.14 0.04 -0.21 37 1 -0.13 0.11 0.09 0.23 -0.25 -0.01 0.29 -0.24 -0.01 38 1 0.10 -0.12 0.01 0.09 -0.13 -0.18 -0.03 0.02 -0.08 39 1 0.18 -0.07 0.09 -0.11 0.08 -0.01 0.27 -0.15 0.07 40 1 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.00 0.00 -0.00 41 6 -0.03 0.01 -0.00 -0.05 0.01 -0.01 -0.00 0.00 0.00 42 17 -0.00 -0.02 0.01 -0.00 -0.05 0.01 -0.00 0.00 0.00 43 17 0.02 0.00 -0.02 0.02 0.01 -0.04 0.00 0.00 0.00 44 17 0.01 0.01 0.02 0.02 0.02 0.03 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 374.7722 384.4594 400.3037 Red. masses -- 17.0715 4.6515 5.0425 Frc consts -- 1.4127 0.4051 0.4761 IR Inten -- 15.2900 11.4504 17.7098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.05 0.04 0.11 -0.00 0.04 -0.07 2 6 -0.02 0.01 -0.03 0.02 -0.00 -0.06 -0.03 -0.04 -0.03 3 6 -0.00 -0.02 0.01 0.02 -0.09 0.06 0.11 -0.00 0.03 4 6 -0.01 -0.02 0.01 -0.01 -0.02 -0.02 -0.04 -0.07 0.04 5 6 -0.01 -0.02 -0.01 0.02 -0.01 -0.07 -0.04 -0.09 0.13 6 6 0.01 0.01 -0.01 0.05 0.02 -0.07 0.01 0.00 0.07 7 6 0.00 -0.00 0.00 0.06 0.04 -0.02 0.09 0.08 0.07 8 6 -0.01 -0.01 -0.01 -0.03 0.02 -0.05 -0.01 0.00 0.04 9 6 -0.02 -0.00 0.01 -0.05 0.01 -0.00 -0.04 -0.07 0.00 10 6 -0.01 0.01 0.03 -0.06 0.02 0.07 0.02 -0.03 -0.07 11 6 -0.01 -0.05 -0.03 0.01 -0.01 -0.08 -0.01 -0.09 -0.02 12 7 -0.03 0.05 0.04 -0.10 0.11 0.13 0.04 0.01 -0.07 13 7 0.01 0.07 0.04 -0.03 0.01 0.13 0.02 0.09 -0.06 14 7 0.00 -0.02 -0.08 0.01 -0.02 -0.15 -0.07 0.01 0.03 15 8 0.01 0.03 -0.06 0.04 0.05 -0.13 -0.09 0.06 -0.17 16 8 0.01 -0.04 -0.05 -0.10 0.04 -0.10 -0.07 0.01 -0.02 17 8 -0.12 0.08 0.05 0.06 -0.06 0.17 0.01 -0.09 0.09 18 8 0.03 0.01 -0.01 0.01 0.01 -0.08 0.04 0.04 0.22 19 8 0.01 -0.01 0.06 0.07 0.03 0.11 -0.03 0.20 -0.06 20 8 0.03 -0.03 0.02 0.03 -0.03 0.06 0.06 -0.02 -0.06 21 8 0.03 -0.05 -0.02 -0.00 -0.07 -0.02 0.04 -0.06 -0.04 22 8 -0.00 -0.00 -0.01 0.02 -0.05 -0.02 0.02 -0.02 0.00 23 1 0.01 -0.02 0.04 0.11 -0.15 0.25 0.15 -0.03 -0.01 24 1 -0.02 -0.04 0.01 -0.14 -0.23 -0.01 0.16 -0.00 0.04 25 1 0.01 -0.03 -0.04 0.05 -0.03 -0.09 -0.03 -0.09 0.07 26 1 0.01 0.00 -0.01 0.05 0.01 -0.06 -0.04 -0.05 0.09 27 1 0.01 -0.00 -0.01 0.02 0.04 -0.04 -0.02 0.04 0.05 28 1 -0.03 -0.00 0.02 -0.07 0.03 -0.01 -0.04 -0.07 0.04 29 1 -0.00 -0.00 0.03 -0.04 0.01 0.07 0.05 -0.04 -0.10 30 1 -0.04 -0.06 -0.03 -0.05 0.02 -0.08 -0.07 -0.13 -0.03 31 1 -0.05 0.01 0.05 -0.16 -0.02 0.14 0.08 0.06 -0.06 32 1 0.00 0.07 0.05 -0.07 0.08 0.15 0.07 0.03 -0.08 33 1 0.12 -0.04 -0.10 0.18 -0.27 -0.19 -0.13 0.13 0.05 34 1 -0.08 -0.04 -0.17 -0.09 0.17 -0.34 -0.04 -0.12 0.12 35 1 0.00 0.00 -0.01 0.02 0.01 -0.07 -0.09 0.09 0.12 36 1 -0.04 0.01 -0.05 0.02 0.03 0.04 -0.22 0.23 -0.43 37 1 0.07 -0.05 0.03 0.03 -0.04 0.07 0.19 -0.07 -0.07 38 1 0.08 -0.17 0.05 -0.01 -0.23 0.27 0.07 -0.21 0.10 39 1 0.07 0.01 0.05 -0.05 0.01 -0.04 -0.20 -0.03 -0.15 40 1 0.44 -0.14 0.05 -0.04 0.01 0.01 -0.01 -0.00 0.00 41 6 0.42 -0.11 0.06 -0.03 0.01 -0.01 -0.00 0.00 -0.00 42 17 0.07 0.34 -0.10 -0.01 -0.03 0.01 -0.00 -0.00 0.00 43 17 -0.11 -0.06 0.33 0.01 0.01 -0.03 0.00 0.00 -0.00 44 17 -0.08 -0.24 -0.25 0.01 0.02 0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 428.1003 450.1942 451.7643 Red. masses -- 4.1154 3.5340 1.1942 Frc consts -- 0.4444 0.4220 0.1436 IR Inten -- 7.8402 28.1355 197.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 -0.04 0.05 -0.01 -0.02 0.02 -0.01 2 6 -0.01 -0.03 0.09 0.04 0.01 -0.04 0.00 0.00 0.01 3 6 0.00 -0.02 0.07 -0.00 0.04 -0.00 -0.01 -0.01 -0.01 4 6 -0.05 -0.07 0.01 -0.02 0.01 0.05 -0.01 -0.02 0.02 5 6 -0.06 0.00 -0.12 0.10 0.04 0.08 -0.01 -0.02 0.01 6 6 -0.05 0.04 -0.02 0.12 0.05 -0.00 0.00 -0.00 -0.01 7 6 0.06 0.08 0.00 0.00 -0.03 -0.01 0.01 0.01 -0.02 8 6 0.06 -0.01 0.06 -0.05 -0.09 -0.08 0.02 0.01 0.00 9 6 0.01 -0.15 -0.00 -0.08 -0.13 -0.04 0.00 -0.03 0.01 10 6 0.02 -0.11 -0.04 -0.01 -0.11 -0.03 0.00 -0.02 -0.02 11 6 -0.01 -0.07 0.12 -0.03 0.02 0.06 -0.00 -0.02 0.01 12 7 0.02 0.05 0.01 0.00 0.06 -0.00 -0.00 0.01 -0.01 13 7 -0.02 0.05 0.04 -0.02 0.03 0.01 -0.00 0.02 0.01 14 7 -0.03 0.00 -0.08 -0.06 0.01 -0.04 -0.03 0.01 -0.01 15 8 -0.11 0.04 0.01 0.15 0.03 -0.01 -0.02 0.02 -0.02 16 8 0.07 0.00 0.16 0.00 -0.12 -0.09 -0.00 0.02 0.01 17 8 0.02 -0.04 -0.12 0.04 0.01 -0.05 0.01 -0.00 0.01 18 8 -0.00 -0.01 -0.16 -0.00 -0.03 0.08 0.02 -0.00 0.02 19 8 0.07 0.09 0.01 -0.06 0.02 0.08 -0.02 0.02 -0.04 20 8 0.01 0.00 0.03 0.03 -0.01 0.05 0.01 -0.00 -0.01 21 8 0.06 0.04 -0.01 -0.05 0.06 0.04 0.01 -0.01 -0.01 22 8 -0.03 0.01 0.02 -0.03 0.03 0.00 -0.01 0.00 -0.03 23 1 0.10 -0.09 0.25 -0.04 0.07 -0.09 -0.02 -0.01 0.02 24 1 -0.16 -0.14 0.01 0.07 0.10 0.02 -0.03 -0.02 -0.01 25 1 -0.06 -0.00 -0.17 0.17 -0.01 0.13 0.00 -0.03 -0.01 26 1 0.00 0.05 -0.01 0.07 0.05 -0.04 0.01 -0.00 0.00 27 1 0.03 -0.09 0.03 -0.04 -0.08 -0.07 0.03 -0.01 -0.00 28 1 0.10 -0.21 0.02 -0.08 -0.12 -0.13 0.02 -0.05 0.02 29 1 0.11 -0.14 -0.12 0.09 -0.15 -0.12 0.02 -0.02 -0.03 30 1 0.05 -0.15 0.10 -0.10 0.01 0.05 -0.01 -0.04 0.01 31 1 0.01 -0.07 0.08 0.04 0.07 0.03 0.00 -0.00 0.01 32 1 -0.03 0.01 0.04 0.01 0.06 0.00 0.00 -0.01 0.00 33 1 0.06 -0.07 -0.10 -0.07 -0.11 -0.05 -0.03 0.01 -0.01 34 1 -0.10 0.02 -0.17 -0.04 0.11 -0.06 -0.03 0.00 -0.01 35 1 0.08 -0.03 -0.12 -0.03 -0.06 0.10 -0.01 0.00 0.01 36 1 0.01 0.16 -0.24 -0.16 -0.05 0.06 0.23 -0.21 0.87 37 1 0.07 0.07 -0.02 0.10 0.07 -0.01 0.04 -0.00 -0.02 38 1 0.09 0.23 -0.42 -0.11 0.46 -0.52 0.02 -0.01 -0.01 39 1 -0.16 0.04 -0.06 -0.07 0.02 -0.03 0.29 -0.00 0.18 40 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 42 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 44 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 483.3576 487.9898 512.2972 Red. masses -- 1.5605 1.4726 4.7599 Frc consts -- 0.2148 0.2066 0.7360 IR Inten -- 105.9919 23.1411 21.9674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.00 0.03 -0.04 -0.06 0.04 -0.02 2 6 0.01 0.01 -0.02 0.02 0.00 -0.01 0.07 0.10 0.02 3 6 -0.00 0.02 0.01 0.00 0.00 0.00 -0.09 0.02 -0.04 4 6 0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.03 -0.01 0.02 5 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.12 -0.01 0.04 6 6 0.01 0.00 0.02 0.00 0.01 0.01 -0.13 -0.03 0.01 7 6 -0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.05 -0.04 -0.04 8 6 0.02 -0.03 0.01 0.01 -0.01 0.02 0.12 0.09 -0.05 9 6 0.03 -0.06 -0.03 -0.01 -0.03 0.01 0.06 -0.11 -0.00 10 6 0.04 -0.02 -0.07 -0.03 -0.05 0.03 0.04 -0.15 -0.04 11 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.05 -0.01 -0.04 12 7 0.02 0.03 0.02 -0.00 0.00 -0.02 0.05 0.01 -0.04 13 7 -0.01 -0.01 0.07 -0.00 0.04 -0.04 -0.04 0.02 0.01 14 7 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.07 0.04 -0.06 15 8 0.02 -0.00 0.03 0.02 0.01 0.03 -0.01 -0.07 0.05 16 8 0.02 -0.02 -0.01 0.05 -0.03 0.01 0.05 0.17 -0.10 17 8 0.01 0.00 -0.02 0.01 0.00 -0.04 0.08 0.12 0.16 18 8 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.05 -0.01 0.06 19 8 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.12 -0.02 20 8 -0.01 0.04 -0.07 0.02 -0.03 0.08 -0.00 0.00 0.07 21 8 -0.03 0.05 -0.03 -0.03 0.05 -0.05 0.03 -0.08 0.00 22 8 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 0.03 23 1 -0.03 0.04 -0.04 -0.00 0.01 -0.01 -0.13 0.06 -0.04 24 1 0.04 0.05 0.02 0.02 0.01 0.01 -0.12 0.06 -0.03 25 1 0.02 -0.01 0.01 0.02 -0.00 -0.02 -0.17 0.02 0.01 26 1 0.02 0.01 0.02 0.02 0.02 0.02 -0.19 0.00 -0.05 27 1 0.02 -0.02 0.01 0.00 -0.01 0.02 0.24 0.20 -0.01 28 1 0.03 -0.06 -0.04 0.02 -0.05 -0.00 0.22 -0.21 -0.02 29 1 0.09 -0.04 -0.10 -0.02 -0.05 0.02 0.11 -0.18 -0.10 30 1 -0.04 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.05 31 1 -0.18 -0.49 0.13 0.16 0.36 -0.07 0.09 -0.03 0.03 32 1 -0.06 -0.11 0.07 0.02 0.04 -0.05 -0.11 -0.27 -0.01 33 1 0.21 0.27 -0.05 -0.18 -0.26 0.00 -0.12 -0.16 -0.07 34 1 -0.18 -0.26 -0.12 0.09 0.24 0.04 -0.03 0.20 -0.08 35 1 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.04 0.08 36 1 -0.04 -0.01 -0.03 -0.00 -0.00 0.01 -0.01 0.02 -0.35 37 1 -0.04 0.06 -0.08 0.07 0.00 0.05 0.06 0.11 -0.01 38 1 -0.01 -0.30 0.51 -0.00 -0.41 0.67 -0.01 0.05 -0.12 39 1 -0.04 0.02 -0.01 -0.00 0.00 -0.00 -0.05 0.02 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 41 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 42 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 513.7456 530.3501 535.3778 Red. masses -- 3.3648 3.7114 3.9109 Frc consts -- 0.5232 0.6150 0.6605 IR Inten -- 13.3049 4.4971 26.3267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.07 0.00 -0.01 -0.03 -0.00 0.01 -0.07 2 6 -0.04 -0.07 0.02 0.03 0.03 -0.07 0.05 0.08 0.01 3 6 0.01 0.00 0.01 0.09 -0.03 0.03 -0.10 -0.01 -0.07 4 6 -0.08 0.06 -0.02 -0.01 0.02 -0.07 -0.01 -0.10 0.04 5 6 -0.03 0.04 0.03 -0.00 0.05 -0.06 0.04 -0.07 -0.01 6 6 -0.01 -0.02 -0.04 -0.02 0.06 0.17 0.04 0.08 -0.06 7 6 0.05 0.05 -0.07 -0.05 -0.03 0.22 -0.07 -0.03 -0.08 8 6 0.04 0.02 -0.07 -0.06 0.01 0.15 -0.04 -0.01 -0.01 9 6 0.01 0.06 0.03 -0.03 -0.01 -0.01 -0.06 0.02 0.08 10 6 0.03 -0.02 0.13 -0.01 -0.06 0.04 -0.04 0.06 0.07 11 6 -0.06 0.01 -0.01 0.01 0.02 -0.07 0.03 -0.07 0.03 12 7 0.10 0.06 -0.06 0.05 0.06 -0.02 -0.00 0.09 -0.05 13 7 -0.08 -0.03 -0.13 -0.03 -0.02 -0.06 0.00 -0.05 -0.06 14 7 -0.03 0.03 -0.04 0.00 0.02 -0.01 -0.05 0.03 0.03 15 8 0.06 -0.10 0.05 -0.01 0.06 -0.03 -0.05 0.17 -0.02 16 8 0.03 -0.00 -0.02 0.03 -0.04 -0.04 -0.02 0.02 0.08 17 8 -0.05 -0.08 0.03 0.04 0.02 0.03 0.12 0.05 -0.06 18 8 0.02 -0.01 0.01 -0.06 0.04 -0.11 0.03 -0.01 0.03 19 8 0.05 0.08 0.00 -0.06 -0.04 -0.07 -0.01 -0.13 0.09 20 8 0.02 -0.06 0.14 0.02 -0.03 0.10 0.06 -0.06 0.03 21 8 -0.03 0.03 0.01 0.02 -0.06 0.00 0.05 -0.04 -0.04 22 8 -0.02 0.00 0.00 0.05 -0.03 -0.03 0.03 -0.01 0.02 23 1 0.08 -0.05 0.14 0.01 0.03 -0.21 -0.14 0.02 -0.04 24 1 -0.14 -0.06 -0.02 0.38 0.05 0.08 -0.15 0.01 -0.07 25 1 -0.04 0.05 0.05 0.02 0.04 -0.08 0.14 -0.14 -0.04 26 1 -0.10 -0.02 -0.09 0.02 -0.04 0.29 0.15 0.20 -0.09 27 1 0.05 -0.04 -0.09 -0.14 0.22 0.23 0.00 -0.09 -0.04 28 1 0.01 0.06 0.06 -0.01 -0.02 -0.06 -0.10 0.03 0.18 29 1 -0.00 -0.02 0.20 0.03 -0.09 0.04 -0.08 0.07 0.10 30 1 -0.01 0.03 0.00 -0.01 0.06 -0.07 0.00 -0.13 0.01 31 1 -0.22 -0.49 -0.06 -0.19 -0.38 -0.00 -0.25 -0.28 -0.09 32 1 -0.00 0.12 -0.13 -0.11 -0.15 -0.07 0.13 0.12 -0.06 33 1 0.13 0.38 -0.05 0.04 0.11 -0.01 -0.04 0.36 0.05 34 1 -0.17 -0.34 -0.08 -0.04 -0.10 -0.02 -0.09 -0.30 0.11 35 1 0.02 -0.05 0.06 -0.02 0.03 -0.10 -0.00 0.02 -0.01 36 1 0.05 0.04 0.08 0.06 -0.04 0.12 -0.05 -0.05 -0.17 37 1 0.05 -0.07 0.14 0.04 0.04 0.06 0.11 -0.14 0.07 38 1 -0.01 -0.02 0.04 -0.00 0.10 -0.20 0.06 -0.13 0.08 39 1 0.01 0.00 0.02 0.10 -0.03 0.01 -0.03 -0.01 -0.03 40 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 41 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 42 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 555.6964 562.0438 599.2040 Red. masses -- 1.2324 4.4013 4.9903 Frc consts -- 0.2242 0.8192 1.0557 IR Inten -- 125.2941 18.5872 19.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 0.06 -0.07 -0.03 0.02 -0.04 2 6 0.01 0.01 0.00 -0.05 0.00 0.00 -0.02 -0.05 -0.15 3 6 0.01 0.00 0.00 0.02 0.02 0.02 -0.06 -0.00 -0.04 4 6 -0.01 -0.03 -0.00 0.05 -0.11 0.08 -0.03 0.02 0.13 5 6 -0.00 -0.03 -0.02 0.11 -0.10 -0.11 -0.03 0.20 0.03 6 6 -0.00 -0.02 0.02 0.11 -0.14 -0.04 -0.06 0.17 0.02 7 6 -0.01 -0.01 0.02 -0.00 -0.05 0.04 -0.04 0.01 0.00 8 6 0.01 0.03 0.00 0.07 0.03 0.07 0.09 -0.08 0.15 9 6 -0.01 -0.02 -0.01 0.04 -0.03 0.13 0.11 -0.04 0.18 10 6 -0.01 -0.01 -0.02 -0.04 0.06 0.03 0.13 0.06 0.02 11 6 -0.02 0.00 0.01 -0.07 0.02 0.09 -0.09 -0.03 -0.05 12 7 -0.01 0.02 0.01 -0.04 0.04 -0.05 0.06 -0.11 -0.07 13 7 -0.03 -0.06 -0.01 0.08 0.06 0.02 0.00 0.02 0.03 14 7 -0.00 -0.03 0.00 -0.09 0.04 0.02 -0.06 0.02 -0.04 15 8 0.00 -0.02 0.01 0.04 -0.10 -0.06 0.09 0.06 0.01 16 8 0.03 0.02 -0.03 -0.04 0.10 -0.07 -0.08 -0.02 -0.04 17 8 0.02 0.01 0.03 -0.03 -0.04 0.07 -0.01 -0.11 0.03 18 8 -0.02 0.00 -0.01 -0.04 0.02 -0.10 0.02 -0.02 -0.11 19 8 -0.01 -0.01 -0.02 -0.04 -0.05 -0.04 0.01 -0.03 0.04 20 8 -0.00 0.01 -0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.10 21 8 -0.00 0.02 0.01 -0.04 0.16 0.05 -0.01 -0.06 -0.02 22 8 0.00 0.00 -0.00 -0.03 0.03 0.00 0.01 0.00 0.02 23 1 -0.01 0.01 -0.03 -0.04 0.06 -0.10 -0.07 0.01 0.02 24 1 0.05 0.02 0.01 0.14 0.07 0.05 -0.12 -0.01 -0.05 25 1 -0.01 -0.03 -0.03 0.11 -0.11 -0.16 0.03 0.17 0.08 26 1 0.02 -0.03 0.04 0.17 -0.22 0.06 -0.15 0.17 -0.02 27 1 0.02 0.08 0.02 0.23 0.11 0.10 0.22 -0.09 0.15 28 1 0.03 -0.05 0.02 0.05 -0.05 0.25 0.03 0.01 0.25 29 1 0.02 -0.02 -0.03 -0.11 0.10 0.05 0.03 0.11 0.05 30 1 -0.03 0.00 0.01 -0.20 -0.01 0.07 -0.28 -0.07 -0.09 31 1 0.12 0.26 -0.00 -0.14 -0.11 -0.06 0.25 0.18 -0.04 32 1 0.30 0.83 0.05 0.04 -0.32 -0.02 0.21 0.21 0.03 33 1 0.12 0.17 -0.01 -0.23 0.08 0.05 -0.05 0.05 -0.04 34 1 -0.09 -0.21 -0.04 -0.00 -0.01 0.14 -0.05 0.01 -0.03 35 1 -0.01 0.03 -0.03 -0.01 0.11 -0.19 0.11 -0.21 0.13 36 1 0.01 -0.00 -0.02 -0.04 -0.02 -0.11 0.03 -0.00 0.01 37 1 0.00 0.01 -0.02 0.11 -0.14 0.03 0.00 -0.15 -0.01 38 1 0.01 0.01 -0.01 0.02 0.14 -0.08 0.00 -0.04 -0.10 39 1 0.00 0.00 -0.00 -0.08 0.02 -0.04 0.03 -0.01 0.03 40 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 41 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 609.0066 625.2024 657.0822 Red. masses -- 5.8889 5.1741 5.6253 Frc consts -- 1.2868 1.1916 1.4310 IR Inten -- 64.9254 50.2781 31.9584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.11 0.04 0.00 -0.03 -0.05 0.05 2 6 -0.11 -0.02 0.02 -0.07 0.01 -0.01 0.07 0.06 -0.02 3 6 0.03 0.01 0.02 0.04 0.02 0.07 0.02 -0.00 0.02 4 6 -0.10 -0.10 -0.05 0.09 0.08 -0.08 -0.14 -0.06 -0.05 5 6 0.02 -0.12 -0.04 0.09 -0.07 -0.01 -0.04 -0.09 -0.03 6 6 0.06 0.07 0.07 0.13 -0.07 -0.03 0.03 -0.03 -0.00 7 6 0.02 -0.03 -0.00 0.07 -0.12 -0.01 0.00 -0.01 0.02 8 6 0.03 0.05 -0.12 0.12 -0.11 0.00 -0.03 0.00 -0.02 9 6 -0.01 0.03 -0.00 0.20 0.07 -0.02 -0.03 0.03 0.01 10 6 0.05 0.06 0.04 0.10 -0.04 0.06 0.15 0.07 0.07 11 6 -0.12 -0.04 -0.03 0.05 0.09 -0.16 -0.07 -0.03 0.03 12 7 0.01 -0.08 0.04 0.02 -0.03 0.00 0.09 -0.12 0.04 13 7 -0.01 0.12 -0.03 -0.07 -0.00 0.02 -0.10 0.11 -0.07 14 7 0.05 -0.02 -0.02 -0.14 0.05 -0.08 0.02 0.00 -0.05 15 8 -0.13 0.14 0.29 -0.11 0.08 -0.02 0.09 -0.02 -0.08 16 8 0.09 -0.04 -0.23 -0.06 0.01 0.13 -0.01 0.01 0.10 17 8 0.09 -0.13 0.01 -0.03 -0.05 -0.03 0.05 0.06 0.01 18 8 -0.01 0.02 0.02 -0.03 0.02 0.05 0.01 0.01 0.01 19 8 -0.01 0.00 0.00 -0.08 -0.06 -0.01 -0.02 -0.03 -0.01 20 8 -0.03 0.01 -0.04 -0.04 -0.01 0.08 -0.04 0.01 -0.04 21 8 0.04 0.01 0.01 0.03 -0.08 0.01 -0.01 0.07 0.02 22 8 -0.02 0.02 -0.00 -0.08 0.07 0.01 -0.00 -0.00 -0.01 23 1 0.01 0.02 -0.02 -0.03 0.09 -0.06 -0.00 0.01 -0.04 24 1 0.07 0.02 0.03 0.18 0.10 0.11 0.09 0.02 0.03 25 1 0.15 -0.21 -0.12 0.06 -0.04 0.03 0.02 -0.14 -0.10 26 1 0.29 0.28 0.02 0.24 0.04 -0.07 -0.01 -0.07 0.02 27 1 0.09 0.17 -0.08 0.06 -0.24 -0.04 -0.13 -0.04 -0.03 28 1 -0.01 0.02 0.18 0.16 0.11 -0.15 -0.11 0.07 0.21 29 1 0.01 0.08 0.08 0.02 -0.01 0.13 0.12 0.07 0.12 30 1 -0.18 -0.05 -0.04 0.16 0.19 -0.11 -0.14 -0.02 0.03 31 1 0.07 0.04 0.04 0.17 0.13 0.06 0.21 0.05 0.06 32 1 -0.21 -0.22 -0.04 0.00 0.24 0.03 -0.24 -0.03 -0.07 33 1 0.12 -0.14 -0.04 -0.05 0.02 -0.10 0.21 -0.10 -0.09 34 1 0.02 0.06 -0.09 -0.19 0.10 -0.15 -0.08 0.10 -0.22 35 1 -0.06 0.12 -0.10 -0.05 0.12 -0.07 -0.04 0.06 -0.06 36 1 -0.04 -0.03 0.01 -0.20 -0.13 -0.03 -0.01 -0.03 0.00 37 1 -0.09 -0.07 0.03 -0.07 0.03 0.07 -0.13 -0.12 0.06 38 1 0.16 -0.05 -0.20 -0.00 0.02 -0.07 0.05 -0.00 -0.04 39 1 -0.04 0.02 -0.02 -0.11 0.07 -0.01 0.01 0.01 0.01 40 1 -0.07 0.01 0.00 -0.02 -0.00 -0.00 0.39 -0.16 0.02 41 6 -0.05 0.02 -0.00 -0.01 0.01 0.00 0.36 -0.12 0.04 42 17 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.06 -0.04 0.01 43 17 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.03 -0.07 44 17 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.06 0.04 49 50 51 A A A Frequencies -- 665.9998 676.9876 703.3260 Red. masses -- 6.1955 5.6457 5.0231 Frc consts -- 1.6191 1.5245 1.4640 IR Inten -- 41.5534 8.9718 191.4894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.06 -0.04 -0.06 -0.04 -0.05 -0.09 -0.00 2 6 -0.04 0.01 -0.03 0.12 0.12 -0.02 -0.03 -0.10 0.23 3 6 0.04 0.01 0.03 0.17 0.01 0.13 0.12 -0.01 0.11 4 6 0.13 0.02 0.05 -0.01 -0.05 0.06 -0.01 0.07 0.07 5 6 -0.02 0.03 0.00 -0.17 -0.04 -0.04 0.04 0.18 0.06 6 6 -0.06 0.00 0.02 -0.10 -0.06 0.01 0.05 0.04 -0.03 7 6 0.05 0.00 -0.03 0.10 -0.05 -0.01 0.04 -0.09 0.03 8 6 0.05 -0.08 -0.02 -0.03 -0.19 -0.09 -0.01 0.06 -0.11 9 6 0.03 -0.03 0.02 -0.04 -0.03 0.09 -0.03 0.01 -0.01 10 6 -0.12 -0.01 -0.03 0.07 0.12 0.09 0.02 0.01 0.01 11 6 0.05 0.05 -0.07 0.09 0.01 0.03 0.08 -0.13 0.19 12 7 -0.10 0.10 -0.04 0.01 -0.04 -0.03 0.04 -0.00 -0.01 13 7 0.11 -0.10 0.07 0.00 -0.02 0.00 -0.01 -0.01 0.00 14 7 -0.03 0.00 0.05 -0.03 0.03 -0.01 0.01 0.02 -0.01 15 8 -0.12 -0.00 0.16 -0.01 -0.05 0.06 -0.04 0.05 -0.07 16 8 -0.01 -0.08 -0.12 -0.10 -0.10 -0.05 -0.04 0.13 -0.13 17 8 -0.02 0.00 -0.01 0.11 0.21 -0.02 -0.04 -0.04 -0.07 18 8 -0.01 0.00 -0.04 0.02 0.02 -0.08 -0.01 -0.00 -0.06 19 8 0.03 0.08 -0.00 -0.02 0.08 -0.02 -0.08 -0.09 -0.02 20 8 0.04 -0.02 0.03 -0.00 -0.01 -0.04 -0.00 0.01 -0.01 21 8 0.01 -0.06 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.07 22 8 -0.03 0.02 0.00 -0.07 0.04 -0.01 -0.04 0.03 -0.01 23 1 0.08 -0.02 0.11 0.22 -0.03 0.12 0.07 0.03 -0.07 24 1 -0.05 -0.03 0.01 0.18 -0.02 0.13 0.32 0.05 0.15 25 1 -0.11 0.10 0.02 -0.27 0.02 -0.13 0.00 0.21 0.11 26 1 0.01 0.10 -0.03 -0.11 0.02 -0.07 -0.06 0.07 -0.13 27 1 0.16 -0.10 -0.02 0.05 -0.25 -0.11 0.06 0.27 -0.04 28 1 0.02 -0.01 -0.13 -0.27 0.11 0.20 -0.02 0.01 -0.00 29 1 -0.14 0.00 -0.05 -0.01 0.16 0.14 0.02 0.01 0.02 30 1 0.03 0.06 -0.07 -0.00 -0.02 0.01 0.34 -0.26 0.19 31 1 -0.21 -0.03 -0.08 0.03 0.04 -0.07 0.05 0.02 -0.01 32 1 0.24 -0.00 0.06 0.07 0.00 -0.00 0.03 0.02 -0.00 33 1 -0.23 0.11 0.09 -0.05 0.08 -0.01 0.03 0.02 -0.01 34 1 0.09 -0.10 0.22 -0.02 0.02 0.01 -0.00 0.05 -0.02 35 1 0.04 -0.03 0.01 0.04 -0.01 -0.05 0.06 -0.17 0.14 36 1 -0.04 0.01 0.07 -0.15 -0.06 0.11 -0.12 -0.12 -0.00 37 1 0.10 0.05 -0.02 -0.04 -0.20 0.08 -0.01 -0.03 0.01 38 1 -0.02 0.02 -0.04 -0.07 0.05 0.09 -0.04 -0.12 0.18 39 1 -0.00 0.00 0.01 -0.03 0.05 0.02 -0.02 0.06 0.02 40 1 0.40 -0.16 0.03 -0.13 0.09 -0.02 0.06 -0.01 -0.01 41 6 0.38 -0.12 0.05 -0.13 0.05 -0.02 0.06 -0.00 -0.01 42 17 -0.06 -0.05 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 43 17 -0.03 0.03 -0.07 0.01 -0.01 0.03 -0.00 0.00 -0.00 44 17 -0.04 0.06 0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 730.5407 743.0502 749.6011 Red. masses -- 7.2506 5.0946 9.5328 Frc consts -- 2.2799 1.6573 3.1560 IR Inten -- 2.9160 22.7385 228.6394 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.54 -0.01 0.01 0.23 -0.01 0.00 0.03 -0.00 2 6 0.02 0.01 -0.00 0.00 -0.03 0.13 0.01 -0.02 0.00 3 6 0.10 -0.00 0.09 -0.12 -0.00 -0.10 -0.01 -0.01 -0.01 4 6 -0.09 0.00 -0.01 0.08 0.00 -0.00 0.01 0.00 0.00 5 6 -0.06 0.07 0.03 0.08 -0.06 -0.03 0.01 -0.01 -0.00 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.08 0.00 -0.00 0.00 7 6 0.06 -0.07 -0.01 -0.09 0.10 0.04 -0.01 0.01 0.00 8 6 0.04 -0.00 -0.05 -0.13 -0.00 0.00 -0.02 0.01 -0.01 9 6 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 10 6 -0.04 0.01 -0.00 0.15 0.00 0.06 0.02 0.00 0.01 11 6 -0.07 -0.03 -0.01 0.15 0.00 0.08 0.02 -0.00 0.02 12 7 -0.10 -0.13 0.01 0.07 -0.15 -0.01 0.01 -0.02 -0.00 13 7 -0.08 -0.15 -0.04 -0.04 -0.09 0.05 -0.01 -0.01 0.01 14 7 0.02 -0.15 0.02 -0.15 0.02 -0.06 -0.02 0.00 -0.01 15 8 0.04 0.01 -0.03 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 16 8 0.02 0.04 0.07 -0.07 -0.05 -0.14 -0.01 0.00 -0.01 17 8 0.03 -0.00 0.01 -0.02 0.05 -0.06 -0.00 0.01 -0.01 18 8 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 19 8 -0.07 -0.06 -0.01 0.08 0.08 0.01 0.01 0.01 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.00 0.01 -0.00 -0.00 0.00 21 8 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 22 8 -0.05 0.03 -0.00 0.07 -0.05 -0.00 0.01 -0.01 0.00 23 1 0.08 0.01 0.01 -0.09 -0.02 -0.03 -0.01 -0.01 -0.03 24 1 0.19 0.03 0.11 -0.19 -0.04 -0.13 -0.02 -0.00 -0.01 25 1 -0.06 0.07 0.03 0.08 -0.07 -0.03 0.01 -0.00 -0.00 26 1 -0.12 0.10 -0.18 0.10 -0.17 0.28 0.01 -0.01 0.02 27 1 -0.01 -0.05 -0.06 -0.07 0.13 0.05 -0.01 0.02 -0.00 28 1 0.01 -0.00 0.03 -0.09 0.09 0.02 -0.01 0.01 0.00 29 1 -0.09 0.05 -0.01 0.11 0.02 0.10 0.01 0.00 0.01 30 1 -0.11 -0.03 -0.02 0.36 0.00 0.11 0.04 -0.00 0.02 31 1 -0.12 -0.17 0.02 0.21 -0.06 0.09 0.02 -0.01 0.01 32 1 -0.12 -0.25 -0.05 0.04 -0.05 0.04 0.00 -0.01 0.00 33 1 -0.03 -0.20 0.03 -0.09 -0.02 -0.08 -0.01 -0.00 -0.01 34 1 0.04 -0.26 0.08 -0.19 0.01 -0.11 -0.02 0.00 -0.01 35 1 0.03 -0.08 0.08 -0.04 0.08 -0.09 -0.01 0.01 -0.01 36 1 -0.13 -0.12 0.01 0.19 0.16 0.00 0.02 0.02 -0.00 37 1 0.00 0.00 -0.01 -0.08 -0.08 0.07 -0.01 -0.01 0.01 38 1 0.05 -0.04 -0.05 -0.09 0.07 0.14 -0.02 0.01 0.02 39 1 -0.03 0.05 0.02 0.05 -0.07 -0.03 -0.04 0.02 -0.02 40 1 -0.01 0.00 -0.00 0.02 0.00 -0.04 0.03 0.29 0.48 41 6 -0.01 0.01 -0.01 0.02 -0.01 -0.05 0.04 0.40 0.68 42 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.01 43 17 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.13 44 17 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.12 -0.11 55 56 57 A A A Frequencies -- 755.1296 826.8543 845.5715 Red. masses -- 9.8914 4.2727 5.5647 Frc consts -- 3.3231 1.7211 2.3442 IR Inten -- 254.7549 31.0825 39.7117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.01 -0.03 0.02 0.00 0.04 2 6 0.01 -0.01 -0.02 0.01 0.08 -0.12 -0.03 0.11 0.05 3 6 -0.00 0.00 -0.00 0.04 0.01 0.04 -0.09 0.00 -0.07 4 6 -0.00 -0.00 -0.01 0.03 0.01 0.15 -0.04 0.05 0.00 5 6 -0.00 -0.01 -0.00 0.10 0.08 0.03 0.26 0.19 0.08 6 6 -0.00 0.00 -0.00 0.03 -0.11 -0.03 0.08 -0.13 0.10 7 6 0.00 0.00 -0.00 -0.03 0.02 -0.00 0.03 -0.04 -0.02 8 6 0.01 0.00 0.01 -0.14 0.14 -0.14 0.09 -0.11 0.01 9 6 0.01 -0.00 -0.00 -0.05 0.08 -0.06 -0.11 -0.12 0.07 10 6 -0.01 -0.00 -0.01 0.06 -0.03 0.01 -0.01 0.05 0.03 11 6 -0.02 0.01 -0.01 -0.15 -0.05 0.00 -0.05 0.02 -0.04 12 7 -0.01 0.01 0.00 0.08 -0.05 -0.05 -0.06 0.01 0.07 13 7 0.00 0.01 -0.00 0.09 -0.03 0.13 -0.10 0.04 -0.16 14 7 0.01 -0.00 0.00 -0.08 0.03 -0.03 0.06 -0.03 0.02 15 8 0.00 0.00 0.00 -0.09 -0.04 0.03 -0.17 -0.12 -0.03 16 8 0.00 -0.00 0.01 0.08 -0.02 0.10 0.03 0.01 0.01 17 8 -0.00 -0.01 0.01 0.04 0.02 0.06 0.07 0.07 0.02 18 8 0.00 -0.00 0.01 -0.02 0.00 -0.06 -0.06 0.01 -0.05 19 8 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.06 0.07 -0.00 20 8 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.02 -0.06 21 8 -0.00 0.01 0.01 0.02 -0.05 -0.03 0.04 -0.09 -0.04 22 8 0.00 -0.00 0.00 0.02 -0.03 -0.02 -0.00 0.02 0.02 23 1 0.01 -0.00 0.01 0.08 -0.02 0.01 -0.14 0.04 -0.03 24 1 -0.02 -0.01 -0.01 0.07 -0.01 0.04 -0.15 0.01 -0.08 25 1 0.00 -0.01 -0.00 0.02 0.14 0.05 0.23 0.21 0.12 26 1 0.00 0.01 -0.01 0.09 -0.07 -0.03 0.02 -0.27 0.17 27 1 0.01 -0.02 0.00 -0.41 0.03 -0.19 0.29 -0.15 0.00 28 1 0.02 -0.01 -0.00 -0.02 0.06 -0.10 -0.20 -0.07 0.08 29 1 -0.01 -0.00 -0.01 0.08 -0.06 0.03 0.05 0.03 -0.04 30 1 -0.04 0.02 -0.01 -0.47 -0.19 -0.09 -0.09 -0.05 -0.07 31 1 -0.02 0.01 -0.00 0.14 -0.03 0.00 -0.09 0.02 0.03 32 1 -0.01 0.01 -0.00 0.26 -0.06 0.10 -0.23 0.03 -0.14 33 1 0.01 -0.00 0.01 -0.13 0.07 -0.02 0.17 -0.08 -0.00 34 1 0.01 -0.00 0.01 -0.04 0.02 0.02 -0.02 0.01 -0.08 35 1 -0.00 0.01 -0.00 0.05 -0.09 0.06 0.01 -0.12 0.11 36 1 -0.00 -0.00 -0.01 0.04 0.03 -0.01 -0.02 0.02 -0.00 37 1 0.00 0.01 -0.01 -0.02 0.03 0.01 -0.02 -0.11 0.02 38 1 0.01 0.01 -0.03 0.09 -0.14 -0.09 0.02 -0.09 0.02 39 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.01 40 1 0.18 0.43 -0.27 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 41 6 0.26 0.65 -0.40 -0.01 0.01 -0.01 -0.00 0.01 0.00 42 17 -0.11 -0.13 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 43 17 0.02 -0.05 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 44 17 0.00 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 895.8514 906.3818 924.5978 Red. masses -- 5.0954 6.1397 2.4031 Frc consts -- 2.4094 2.9718 1.2104 IR Inten -- 48.1500 157.1036 32.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 2 6 0.09 -0.04 -0.10 -0.20 0.20 0.39 -0.00 0.02 0.04 3 6 -0.13 -0.04 -0.06 -0.07 -0.04 0.02 0.14 0.08 -0.05 4 6 -0.02 -0.02 -0.03 -0.04 -0.04 -0.01 0.02 -0.06 -0.06 5 6 -0.03 0.02 0.01 -0.09 -0.01 0.01 0.11 0.02 -0.01 6 6 -0.02 -0.03 0.25 0.04 0.07 0.04 -0.10 0.10 0.08 7 6 0.04 -0.07 0.05 -0.01 -0.01 0.03 -0.01 0.07 -0.03 8 6 0.14 -0.06 -0.17 -0.05 -0.12 -0.03 0.00 -0.03 -0.02 9 6 0.20 0.11 -0.16 0.09 0.04 -0.02 0.06 0.01 -0.05 10 6 -0.01 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.02 0.01 11 6 -0.07 -0.16 0.18 -0.21 0.02 -0.18 -0.04 -0.03 0.00 12 7 -0.07 0.05 0.01 0.01 0.01 -0.05 -0.03 0.01 0.02 13 7 0.02 -0.00 -0.00 0.06 0.01 0.11 0.03 0.00 0.00 14 7 0.03 -0.01 0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.01 15 8 0.01 0.05 -0.03 0.12 -0.06 -0.10 -0.01 -0.06 -0.03 16 8 -0.12 -0.01 0.01 0.01 -0.03 -0.02 -0.01 0.00 -0.01 17 8 0.02 0.02 0.02 0.11 -0.01 -0.08 0.01 0.01 -0.00 18 8 -0.02 0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.03 19 8 0.06 0.06 0.00 0.04 0.04 0.01 -0.08 -0.08 -0.00 20 8 -0.02 -0.01 0.06 0.00 -0.01 0.02 -0.01 -0.01 0.02 21 8 -0.02 0.04 -0.02 0.04 -0.03 0.02 -0.00 0.02 0.01 22 8 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.02 23 1 -0.28 0.08 -0.20 -0.17 0.04 -0.24 0.37 -0.10 0.48 24 1 -0.01 0.09 -0.01 0.15 0.09 0.08 -0.33 -0.24 -0.20 25 1 -0.10 0.07 -0.02 -0.09 -0.00 -0.03 0.31 -0.11 0.01 26 1 0.01 -0.10 0.34 -0.23 -0.19 0.09 -0.22 -0.07 0.16 27 1 -0.09 -0.15 -0.21 -0.05 -0.01 0.00 -0.02 -0.04 -0.02 28 1 0.23 0.10 -0.17 0.07 0.06 -0.07 0.06 0.01 -0.02 29 1 -0.15 0.08 0.11 -0.11 0.02 0.04 -0.00 0.02 0.04 30 1 -0.16 -0.21 0.16 -0.16 -0.02 -0.18 -0.05 -0.01 0.01 31 1 -0.11 0.05 -0.03 0.01 0.01 -0.06 -0.03 0.02 0.02 32 1 0.01 -0.01 -0.00 0.16 0.02 0.10 0.02 0.01 0.00 33 1 -0.06 0.03 0.03 -0.10 0.06 0.02 -0.06 0.03 -0.00 34 1 0.08 -0.04 0.08 0.08 -0.04 0.10 -0.00 -0.01 0.02 35 1 -0.00 0.01 -0.03 -0.00 -0.04 0.03 -0.03 0.03 -0.02 36 1 -0.02 0.01 0.00 0.05 0.05 0.02 -0.02 -0.04 -0.01 37 1 -0.01 0.06 0.02 0.03 0.06 -0.02 -0.03 -0.02 0.03 38 1 0.08 -0.09 -0.07 0.22 -0.27 -0.08 0.06 -0.05 -0.04 39 1 -0.03 0.06 0.01 -0.00 0.14 0.05 0.07 -0.29 -0.06 40 1 0.00 0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 41 6 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 42 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 43 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 949.5739 957.7876 988.7593 Red. masses -- 3.6495 2.8103 2.8898 Frc consts -- 1.9388 1.5189 1.6646 IR Inten -- 8.5328 15.5936 81.6416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.05 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 2 6 0.01 0.03 0.02 -0.02 -0.02 0.03 -0.00 -0.01 0.01 3 6 0.05 0.05 -0.03 0.02 0.06 -0.11 -0.00 0.01 -0.06 4 6 -0.03 0.05 0.05 -0.04 0.08 0.06 0.10 0.05 -0.03 5 6 0.01 -0.02 -0.00 -0.12 -0.05 0.03 -0.05 0.01 -0.03 6 6 0.06 -0.09 -0.08 0.11 -0.10 0.16 0.02 -0.06 -0.11 7 6 -0.01 0.02 -0.02 0.05 0.02 -0.02 0.04 -0.04 0.02 8 6 -0.03 0.00 0.12 0.02 -0.01 -0.06 -0.01 -0.07 0.19 9 6 0.12 0.17 0.08 -0.10 -0.02 0.03 -0.03 0.01 -0.12 10 6 -0.15 -0.09 -0.13 -0.01 -0.00 0.01 0.09 0.03 0.04 11 6 -0.04 -0.06 0.07 0.01 0.05 -0.04 -0.12 -0.08 0.06 12 7 0.11 -0.00 -0.06 0.02 -0.01 -0.03 -0.05 -0.00 0.07 13 7 -0.10 0.04 -0.01 -0.00 -0.01 0.04 0.03 -0.03 -0.05 14 7 0.05 -0.03 0.05 0.01 -0.01 0.00 -0.03 0.02 -0.02 15 8 -0.02 0.00 0.02 0.06 0.09 -0.02 0.02 0.03 0.03 16 8 -0.10 -0.09 -0.06 0.04 0.04 0.02 0.03 0.04 -0.05 17 8 0.06 0.07 -0.01 -0.02 -0.04 -0.01 0.05 0.03 0.01 18 8 0.00 0.00 -0.01 -0.00 0.03 -0.06 0.01 -0.01 0.04 19 8 -0.01 -0.01 -0.00 -0.04 -0.05 0.00 0.01 0.02 -0.01 20 8 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 0.02 21 8 0.01 -0.02 -0.02 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 22 8 -0.01 0.00 0.01 -0.02 0.03 0.03 -0.02 0.03 0.03 23 1 0.14 -0.03 0.22 0.12 -0.01 0.30 -0.01 0.02 0.12 24 1 -0.16 -0.12 -0.11 -0.33 -0.18 -0.22 -0.13 -0.10 -0.11 25 1 -0.08 0.05 0.01 -0.36 0.11 -0.04 -0.31 0.18 0.08 26 1 0.17 -0.06 -0.04 0.28 -0.18 0.34 0.10 0.03 -0.15 27 1 -0.01 0.02 0.13 0.10 -0.06 -0.08 -0.01 0.19 0.29 28 1 0.26 0.08 0.02 -0.17 0.03 -0.04 -0.26 0.18 -0.39 29 1 -0.28 -0.02 -0.04 0.02 -0.02 -0.03 0.18 -0.03 0.03 30 1 -0.07 -0.13 0.04 0.05 0.03 -0.05 -0.20 -0.12 0.04 31 1 0.15 -0.07 0.02 0.01 -0.01 -0.05 -0.05 0.02 0.06 32 1 -0.15 0.05 -0.00 0.05 -0.02 0.04 0.03 -0.03 -0.05 33 1 0.31 -0.18 -0.01 -0.01 0.00 0.01 -0.12 0.07 -0.01 34 1 -0.10 0.07 -0.17 0.04 -0.01 0.03 0.01 -0.01 0.04 35 1 0.01 -0.00 -0.01 0.01 -0.00 -0.03 0.00 0.01 0.02 36 1 -0.04 -0.02 -0.00 -0.08 -0.08 -0.01 -0.10 -0.06 0.01 37 1 0.15 0.31 -0.21 0.01 -0.02 -0.00 -0.07 -0.09 0.08 38 1 0.03 -0.06 -0.02 -0.04 0.02 0.03 0.15 -0.19 -0.12 39 1 0.02 -0.16 -0.05 0.03 -0.29 -0.08 0.01 -0.13 -0.02 40 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1004.0055 1043.9945 1051.0270 Red. masses -- 3.2964 2.3317 4.9644 Frc consts -- 1.9578 1.4973 3.2311 IR Inten -- 83.2771 16.6709 442.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 2 6 0.07 -0.09 -0.01 -0.01 0.03 -0.00 -0.25 0.32 -0.13 3 6 -0.02 -0.06 -0.04 -0.01 -0.04 -0.12 -0.01 -0.02 -0.01 4 6 -0.03 0.00 -0.00 -0.06 -0.07 -0.01 0.06 -0.04 0.03 5 6 0.06 -0.04 0.00 -0.01 0.02 0.07 -0.03 -0.05 0.02 6 6 -0.05 0.09 0.05 0.04 0.00 -0.00 -0.02 0.07 0.02 7 6 0.08 -0.10 -0.02 0.12 -0.12 0.02 0.05 0.01 0.00 8 6 0.03 -0.11 0.04 -0.06 0.11 0.04 0.09 0.01 0.02 9 6 -0.13 0.07 -0.04 0.04 -0.01 -0.02 -0.06 0.04 -0.08 10 6 -0.09 0.04 -0.08 0.02 0.02 0.01 -0.03 0.05 -0.04 11 6 -0.00 -0.02 -0.03 0.05 0.02 -0.03 0.09 0.02 0.21 12 7 0.13 -0.05 -0.09 -0.01 0.00 0.00 0.04 -0.02 0.02 13 7 0.00 0.00 0.12 0.01 0.01 0.02 0.01 -0.03 -0.06 14 7 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.04 0.02 0.04 15 8 -0.04 -0.04 -0.02 -0.02 -0.03 -0.01 0.07 -0.05 0.00 16 8 0.06 0.11 -0.00 -0.03 -0.06 0.01 0.03 -0.03 0.01 17 8 -0.01 0.02 0.02 -0.00 0.00 -0.01 -0.03 -0.12 0.01 18 8 -0.00 0.00 -0.02 -0.00 0.02 -0.04 0.01 0.01 -0.03 19 8 0.04 0.03 -0.00 0.04 0.03 -0.01 -0.01 -0.02 -0.00 20 8 -0.00 -0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.02 0.03 21 8 -0.02 0.03 0.02 0.00 0.01 0.01 0.08 -0.08 -0.07 22 8 -0.03 0.05 0.03 -0.04 0.08 0.06 -0.01 0.01 0.01 23 1 -0.10 0.01 -0.08 -0.10 0.03 0.07 -0.03 0.00 -0.03 24 1 -0.01 0.03 -0.01 -0.13 -0.12 -0.15 -0.01 0.02 0.00 25 1 0.32 -0.22 -0.03 0.09 -0.05 -0.02 -0.01 -0.06 0.02 26 1 -0.14 0.15 -0.07 -0.11 0.15 -0.23 -0.21 -0.04 -0.01 27 1 0.12 -0.02 0.07 -0.38 0.35 0.13 -0.01 -0.01 0.02 28 1 -0.48 0.30 -0.20 0.25 -0.17 0.24 -0.22 0.15 -0.16 29 1 -0.15 0.06 -0.00 0.02 0.02 0.01 -0.05 0.03 0.03 30 1 -0.03 0.03 -0.02 0.10 0.05 -0.02 0.10 -0.13 0.16 31 1 0.17 -0.08 -0.05 -0.02 0.01 -0.01 0.06 -0.02 0.04 32 1 0.02 0.02 0.13 0.02 0.01 0.02 0.07 -0.04 -0.08 33 1 0.12 -0.06 -0.02 -0.11 0.06 0.01 0.27 -0.13 -0.03 34 1 -0.08 0.04 -0.08 0.08 -0.05 0.09 -0.25 0.13 -0.23 35 1 -0.02 0.09 -0.12 0.03 -0.11 0.11 -0.01 0.03 -0.06 36 1 -0.19 -0.14 0.03 -0.32 -0.24 0.04 -0.03 -0.04 0.01 37 1 0.05 0.12 -0.06 -0.02 -0.04 0.04 -0.00 0.05 -0.01 38 1 0.03 -0.02 -0.05 -0.07 0.09 0.06 -0.25 0.27 0.22 39 1 -0.02 0.04 0.04 0.03 -0.18 -0.01 -0.00 0.05 0.03 40 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.10 -0.01 41 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 42 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1064.7401 1077.7660 1096.1513 Red. masses -- 3.0448 2.6671 4.9887 Frc consts -- 2.0338 1.8253 3.5317 IR Inten -- 30.5221 123.9137 69.1760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 2 6 0.00 -0.01 0.00 -0.04 0.05 -0.05 0.01 -0.00 -0.02 3 6 -0.01 0.03 0.01 -0.01 0.05 0.02 -0.11 0.33 0.16 4 6 0.10 -0.11 -0.11 -0.13 0.04 -0.05 -0.01 -0.06 -0.00 5 6 -0.03 0.14 -0.06 0.01 0.05 -0.08 -0.05 -0.03 0.13 6 6 0.01 -0.08 0.00 0.05 -0.02 -0.04 0.09 0.05 0.04 7 6 -0.01 0.00 0.01 -0.01 0.03 0.02 0.07 -0.08 -0.04 8 6 -0.02 0.02 -0.03 0.05 -0.02 0.05 -0.03 -0.05 0.06 9 6 0.02 -0.13 -0.04 -0.00 -0.03 -0.05 0.03 0.03 -0.03 10 6 -0.06 0.19 -0.07 0.04 0.06 -0.02 0.02 0.02 -0.05 11 6 -0.00 -0.01 -0.03 0.02 0.02 0.08 0.04 -0.04 -0.03 12 7 0.07 -0.03 -0.07 -0.00 -0.00 -0.09 -0.01 0.00 0.04 13 7 0.01 0.00 0.03 -0.07 0.03 0.15 0.02 -0.00 -0.03 14 7 -0.04 0.01 0.05 0.09 -0.04 -0.07 -0.01 0.01 -0.00 15 8 0.01 0.05 0.01 -0.02 -0.03 0.01 -0.04 -0.05 -0.01 16 8 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.02 0.04 -0.01 17 8 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 18 8 -0.01 -0.02 0.07 0.00 -0.03 0.07 -0.00 0.05 -0.09 19 8 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 20 8 -0.02 -0.07 0.09 -0.01 -0.03 0.05 -0.02 -0.02 0.03 21 8 -0.01 0.02 0.02 0.03 -0.04 -0.03 -0.02 0.04 0.03 22 8 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.07 -0.22 -0.16 23 1 -0.01 0.03 0.04 -0.00 0.04 0.06 -0.15 0.37 0.35 24 1 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 -0.33 0.15 0.07 25 1 -0.28 0.31 -0.00 0.08 -0.01 -0.07 0.02 -0.08 0.05 26 1 0.05 -0.07 0.02 0.11 -0.05 0.01 -0.00 0.18 -0.12 27 1 -0.06 0.03 -0.03 0.04 -0.00 0.06 -0.11 0.04 0.09 28 1 0.03 -0.16 0.24 -0.09 0.03 0.01 -0.04 0.07 -0.02 29 1 -0.20 0.27 -0.01 -0.02 0.09 0.01 0.04 -0.01 -0.03 30 1 0.02 0.07 -0.00 0.14 0.03 0.09 0.01 -0.03 -0.03 31 1 0.06 -0.03 -0.08 -0.01 -0.01 -0.11 0.03 -0.01 0.10 32 1 -0.11 0.05 0.06 -0.25 0.13 0.20 0.08 -0.03 -0.05 33 1 0.31 -0.15 -0.02 -0.41 0.21 0.04 -0.02 0.01 -0.00 34 1 -0.25 0.13 -0.25 0.43 -0.23 0.39 -0.01 -0.00 -0.00 35 1 0.03 -0.17 0.26 -0.01 0.02 0.01 0.04 -0.14 0.13 36 1 0.02 0.02 -0.01 0.08 0.06 -0.01 -0.25 -0.18 0.03 37 1 -0.06 -0.11 0.13 -0.03 -0.07 0.07 0.01 0.06 -0.02 38 1 0.06 -0.05 -0.06 -0.10 0.10 0.08 -0.01 0.03 0.01 39 1 0.01 -0.04 -0.02 0.01 -0.03 -0.02 0.03 -0.05 -0.11 40 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 41 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 43 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1110.5639 1123.6151 1134.6052 Red. masses -- 2.2686 3.9486 3.7792 Frc consts -- 1.6485 2.9372 2.8664 IR Inten -- 69.9738 160.2739 23.3338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 2 6 0.01 -0.01 -0.00 0.06 -0.02 0.01 0.03 -0.04 0.09 3 6 -0.02 0.05 0.01 -0.01 -0.08 -0.05 -0.02 0.06 0.02 4 6 -0.02 0.08 0.04 -0.04 0.01 0.08 -0.03 0.09 0.06 5 6 0.01 -0.03 -0.06 -0.09 -0.05 0.12 0.09 -0.09 0.08 6 6 -0.01 0.04 -0.02 0.19 0.12 -0.06 -0.14 -0.09 -0.04 7 6 0.02 -0.04 0.03 0.01 0.18 0.04 0.02 -0.02 0.05 8 6 -0.04 -0.02 -0.00 0.04 -0.02 0.02 0.17 0.15 -0.01 9 6 0.05 -0.08 -0.05 0.05 -0.04 -0.10 -0.07 -0.05 -0.05 10 6 -0.01 -0.03 0.16 0.07 0.10 -0.06 0.05 0.11 -0.08 11 6 -0.02 0.03 0.03 0.03 -0.03 -0.05 -0.06 0.06 -0.02 12 7 -0.02 0.01 -0.12 -0.05 0.02 -0.03 -0.01 -0.01 -0.01 13 7 -0.02 0.01 0.04 -0.01 0.00 -0.01 0.01 -0.00 0.01 14 7 0.01 -0.01 0.09 0.02 -0.01 0.06 0.01 -0.00 0.03 15 8 -0.01 -0.03 -0.00 -0.10 -0.13 0.00 0.05 0.09 0.00 16 8 0.02 0.02 0.00 -0.02 -0.02 -0.01 -0.09 -0.13 0.02 17 8 -0.00 0.00 0.00 -0.00 0.03 0.01 0.01 0.02 -0.03 18 8 0.01 -0.03 0.03 0.01 0.05 -0.08 0.01 0.01 -0.06 19 8 0.01 0.01 -0.00 -0.08 -0.08 0.02 -0.01 -0.00 -0.01 20 8 0.04 0.07 -0.06 -0.03 -0.05 0.07 -0.03 -0.05 0.07 21 8 0.01 -0.03 -0.02 -0.01 0.03 0.03 0.01 -0.04 -0.02 22 8 0.01 -0.02 -0.02 0.00 0.05 0.03 0.01 -0.03 -0.02 23 1 -0.07 0.10 0.10 0.12 -0.18 -0.15 -0.06 0.08 0.07 24 1 -0.05 -0.04 -0.03 0.10 0.02 -0.00 -0.06 0.01 0.00 25 1 0.07 -0.07 -0.03 0.00 -0.11 0.08 0.20 -0.16 0.13 26 1 0.02 0.06 -0.02 0.30 0.15 -0.03 -0.31 -0.08 -0.15 27 1 -0.20 0.11 0.04 -0.05 -0.04 0.01 0.26 0.33 0.06 28 1 0.16 -0.13 -0.21 -0.01 0.01 -0.21 -0.07 -0.03 -0.11 29 1 -0.12 0.07 0.09 0.08 0.10 -0.11 0.15 0.07 -0.17 30 1 -0.07 0.00 0.01 -0.13 -0.08 -0.08 -0.05 0.01 -0.04 31 1 -0.22 0.10 -0.40 -0.10 0.04 -0.10 -0.01 -0.00 -0.01 32 1 0.05 -0.02 0.03 0.15 -0.06 -0.05 0.14 -0.06 -0.02 33 1 0.38 -0.19 0.01 0.23 -0.10 0.01 0.11 -0.05 0.00 34 1 -0.20 0.12 -0.21 -0.09 0.05 -0.11 -0.05 0.03 -0.05 35 1 -0.03 0.16 -0.18 0.05 -0.15 0.15 -0.04 0.25 -0.34 36 1 -0.07 -0.05 0.01 0.36 0.26 -0.04 0.08 0.07 -0.03 37 1 -0.07 -0.26 0.15 -0.07 -0.12 0.13 -0.07 -0.13 0.13 38 1 -0.03 0.01 0.02 -0.04 0.05 0.05 0.03 -0.07 -0.02 39 1 0.03 -0.09 -0.04 -0.01 0.07 0.04 0.01 -0.02 -0.01 40 1 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.02 -0.01 41 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 1138.9926 1143.9135 1163.5124 Red. masses -- 2.2001 2.7411 3.4224 Frc consts -- 1.6816 2.1133 2.7298 IR Inten -- 84.1688 66.1149 181.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 2 6 0.02 0.00 0.01 -0.02 0.04 -0.01 -0.06 0.03 -0.04 3 6 -0.04 -0.01 0.01 -0.01 0.02 -0.00 0.02 -0.03 -0.01 4 6 0.03 0.01 -0.06 -0.05 -0.08 -0.07 0.02 -0.05 -0.04 5 6 -0.01 0.02 -0.02 -0.01 0.06 0.03 0.07 -0.06 0.21 6 6 0.03 0.01 0.07 0.02 -0.04 -0.05 -0.09 -0.15 -0.03 7 6 0.14 0.09 -0.10 -0.03 0.00 0.09 -0.03 0.05 -0.04 8 6 0.03 0.10 0.07 0.15 0.04 -0.01 -0.09 -0.07 0.05 9 6 -0.05 -0.00 -0.01 -0.08 0.06 -0.04 0.06 -0.03 -0.04 10 6 -0.03 -0.02 0.07 -0.04 -0.10 0.12 0.03 -0.01 0.04 11 6 -0.03 -0.03 0.00 0.05 -0.10 -0.07 0.05 -0.07 -0.02 12 7 0.04 -0.02 -0.01 0.03 -0.01 -0.03 -0.02 0.01 -0.09 13 7 0.02 -0.01 0.03 0.04 -0.01 0.05 -0.07 0.03 0.05 14 7 -0.02 0.01 -0.01 -0.04 0.01 0.00 0.04 -0.02 0.01 15 8 -0.02 -0.03 -0.01 -0.01 0.01 0.01 0.05 0.12 0.04 16 8 -0.05 -0.08 -0.00 -0.05 -0.07 0.02 0.05 0.07 -0.03 17 8 0.01 0.02 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.01 18 8 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.01 0.07 -0.11 19 8 -0.03 -0.07 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 20 8 0.02 0.03 -0.04 0.03 0.06 -0.07 0.00 0.01 0.00 21 8 -0.01 0.01 0.00 -0.03 0.07 0.05 -0.02 0.04 0.03 22 8 0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 23 1 0.22 -0.23 -0.21 -0.14 0.14 0.11 0.21 -0.19 -0.11 24 1 -0.22 0.40 0.13 0.10 -0.18 -0.06 -0.10 0.16 0.05 25 1 -0.08 0.07 0.03 0.06 0.00 -0.09 0.12 -0.09 0.18 26 1 0.01 -0.02 0.10 -0.04 0.02 -0.15 -0.32 -0.22 -0.10 27 1 0.13 0.09 0.07 0.29 0.04 0.00 -0.16 -0.21 -0.00 28 1 0.03 -0.05 -0.06 -0.20 0.15 -0.19 0.03 0.00 -0.13 29 1 -0.03 -0.02 0.06 -0.09 -0.08 0.15 -0.04 0.05 0.01 30 1 0.04 0.01 0.03 0.27 -0.03 -0.01 0.22 -0.07 0.02 31 1 0.00 -0.00 -0.06 -0.05 0.03 -0.15 -0.11 0.05 -0.21 32 1 -0.05 0.03 0.05 0.03 0.00 0.05 -0.26 0.11 0.10 33 1 -0.04 0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.02 34 1 -0.02 0.01 -0.01 -0.08 0.04 -0.06 0.08 -0.04 0.05 35 1 -0.01 0.03 -0.02 0.05 -0.25 0.31 0.03 -0.10 0.08 36 1 -0.23 -0.22 0.02 0.27 0.22 -0.04 0.03 0.03 -0.01 37 1 -0.02 -0.07 0.03 0.02 0.02 -0.05 -0.04 -0.11 0.08 38 1 0.08 -0.09 -0.06 0.06 -0.04 -0.03 0.05 -0.04 -0.04 39 1 -0.13 0.54 0.15 0.07 -0.28 -0.08 -0.07 0.30 0.10 40 1 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.00 41 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 42 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 43 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1169.0159 1191.5020 1192.1065 Red. masses -- 2.4136 3.0916 2.6291 Frc consts -- 1.9434 2.5860 2.2014 IR Inten -- 41.7091 32.0262 69.0995 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 2 6 0.02 -0.00 -0.00 -0.02 0.07 0.02 -0.02 0.07 -0.04 3 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.03 -0.01 0.02 4 6 0.16 0.03 -0.07 0.11 0.02 0.19 0.06 0.08 -0.10 5 6 -0.02 -0.08 0.11 0.02 0.01 -0.09 0.00 -0.02 0.01 6 6 0.03 0.07 -0.00 -0.04 0.04 0.00 0.04 0.06 0.05 7 6 0.00 0.01 0.05 0.01 -0.03 0.00 -0.06 -0.05 -0.05 8 6 -0.01 0.02 -0.05 0.02 0.03 -0.03 -0.03 0.07 -0.01 9 6 -0.00 -0.08 0.02 0.01 -0.02 -0.01 -0.04 0.02 0.11 10 6 -0.11 0.03 0.05 -0.04 0.05 0.00 0.13 -0.04 -0.05 11 6 -0.06 0.02 0.06 0.11 -0.16 -0.14 -0.01 -0.13 -0.01 12 7 0.09 -0.03 0.02 0.03 -0.01 0.01 -0.09 0.03 -0.09 13 7 -0.05 0.01 0.01 -0.13 0.03 -0.04 0.00 -0.01 0.04 14 7 -0.01 0.00 -0.07 0.05 -0.02 -0.04 0.02 -0.01 0.05 15 8 -0.01 -0.05 -0.01 0.00 0.00 -0.00 -0.01 -0.05 -0.02 16 8 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.02 17 8 -0.00 -0.00 0.00 -0.02 -0.04 -0.01 0.01 -0.01 0.01 18 8 0.01 0.03 -0.06 0.00 -0.03 0.03 0.01 -0.01 -0.00 19 8 -0.02 -0.00 0.00 0.01 0.01 -0.00 0.03 0.02 0.00 20 8 0.03 0.03 -0.03 0.01 0.01 0.00 -0.02 -0.04 0.03 21 8 0.00 -0.02 -0.03 -0.04 0.08 0.09 -0.04 0.04 0.03 22 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 23 1 -0.13 0.10 0.05 -0.01 0.01 0.01 -0.05 0.05 0.03 24 1 0.11 -0.14 -0.04 -0.03 0.01 0.00 0.11 -0.10 -0.01 25 1 -0.13 0.02 0.33 -0.07 0.07 -0.09 -0.20 0.15 0.27 26 1 -0.06 0.21 -0.18 0.05 -0.03 0.12 0.02 0.17 -0.05 27 1 0.06 -0.02 -0.06 -0.08 0.17 0.02 0.22 -0.03 -0.04 28 1 0.07 -0.12 -0.02 0.05 -0.01 -0.41 -0.07 0.03 0.21 29 1 -0.22 0.09 0.10 0.02 0.04 -0.08 0.26 -0.08 -0.21 30 1 -0.12 0.05 0.06 -0.20 -0.44 -0.25 0.25 -0.09 0.04 31 1 0.12 -0.06 0.08 0.06 -0.05 0.06 -0.15 0.07 -0.19 32 1 -0.38 0.15 0.08 -0.26 0.09 -0.01 -0.15 0.06 0.08 33 1 -0.25 0.11 -0.02 -0.13 0.06 0.00 0.16 -0.08 0.02 34 1 0.13 -0.07 0.12 0.17 -0.09 0.13 -0.05 0.04 -0.06 35 1 -0.03 0.13 -0.18 -0.03 0.09 -0.11 -0.05 0.22 -0.27 36 1 0.14 0.11 -0.02 -0.09 -0.08 0.01 -0.09 -0.07 0.02 37 1 -0.04 -0.09 0.05 -0.07 -0.15 0.11 0.03 0.04 -0.02 38 1 0.10 -0.13 -0.09 -0.07 0.12 0.11 0.16 -0.19 -0.11 39 1 0.06 -0.22 -0.06 -0.01 0.02 0.01 0.03 -0.13 -0.04 40 1 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.00 -0.03 -0.01 41 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 1214.0591 1227.5353 1250.8047 Red. masses -- 2.0979 2.2119 1.5147 Frc consts -- 1.8219 1.9637 1.3963 IR Inten -- 118.3562 71.9142 32.0816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 2 6 0.05 -0.03 0.05 0.00 -0.01 0.01 -0.02 0.00 -0.03 3 6 0.01 0.00 0.01 -0.07 0.01 -0.04 -0.04 -0.01 0.01 4 6 0.14 -0.11 0.03 0.04 -0.02 0.01 0.05 0.02 0.04 5 6 -0.02 -0.02 -0.00 0.02 0.03 -0.03 -0.02 -0.01 -0.04 6 6 -0.01 0.02 0.02 -0.03 -0.02 -0.05 -0.03 0.00 -0.01 7 6 -0.03 -0.03 -0.02 0.19 0.09 0.14 0.12 0.06 0.03 8 6 0.03 0.04 -0.01 -0.01 -0.04 -0.06 -0.04 0.01 -0.02 9 6 -0.03 0.05 -0.01 -0.00 0.01 0.03 0.00 0.01 0.07 10 6 0.08 -0.05 0.01 0.06 -0.06 -0.01 0.00 0.01 -0.03 11 6 -0.02 0.10 0.04 0.02 -0.01 -0.02 -0.04 0.01 0.02 12 7 -0.05 0.01 -0.07 -0.04 0.02 -0.02 -0.01 0.00 -0.00 13 7 -0.08 0.03 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.01 14 7 0.03 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 15 8 0.01 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 16 8 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 17 8 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 18 8 -0.01 0.04 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.01 19 8 0.02 0.01 -0.00 -0.06 -0.05 -0.01 -0.01 -0.03 -0.00 20 8 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 21 8 0.03 -0.03 -0.04 -0.00 0.01 0.01 -0.02 -0.01 -0.00 22 8 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 23 1 0.05 -0.03 0.01 -0.12 0.05 -0.02 -0.23 0.15 -0.02 24 1 -0.02 0.02 0.01 -0.09 0.05 -0.03 0.11 -0.06 0.00 25 1 0.01 -0.05 -0.16 -0.08 0.12 0.15 0.22 -0.18 -0.26 26 1 0.05 0.01 0.07 -0.17 -0.01 -0.13 -0.05 -0.09 0.07 27 1 0.13 0.19 0.04 -0.23 0.02 -0.04 -0.00 -0.16 -0.09 28 1 -0.19 0.16 -0.04 -0.28 0.15 0.39 0.08 0.01 -0.25 29 1 0.14 -0.11 0.05 -0.11 -0.02 0.22 0.17 -0.04 -0.21 30 1 -0.41 0.09 -0.02 -0.14 -0.08 -0.06 0.38 0.13 0.11 31 1 -0.15 0.06 -0.21 -0.04 0.03 -0.03 0.02 -0.02 0.04 32 1 -0.37 0.15 0.08 -0.10 0.03 0.02 -0.04 0.01 -0.01 33 1 0.06 -0.03 0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 34 1 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 35 1 0.05 -0.32 0.39 -0.03 0.19 -0.23 0.04 -0.21 0.26 36 1 -0.06 -0.05 0.01 0.13 0.08 -0.02 -0.08 -0.08 -0.00 37 1 0.06 0.11 -0.08 0.17 0.37 -0.28 -0.06 -0.13 0.10 38 1 -0.07 0.07 0.05 -0.03 0.04 0.03 0.21 -0.26 -0.18 39 1 -0.01 0.04 0.01 0.01 0.00 -0.00 0.03 -0.19 -0.07 40 1 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 41 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 1263.0288 1279.6136 1295.8207 Red. masses -- 1.4519 1.3139 1.7214 Frc consts -- 1.3646 1.2676 1.7031 IR Inten -- 5.5199 15.1385 78.5114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.02 2 6 -0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 3 6 0.02 0.03 -0.04 -0.00 -0.03 0.05 0.01 -0.02 0.03 4 6 0.02 0.03 0.04 -0.01 0.03 0.00 0.01 -0.03 0.07 5 6 -0.01 -0.02 -0.01 -0.00 -0.02 0.03 -0.01 0.02 -0.01 6 6 0.00 0.03 -0.04 -0.03 0.05 -0.07 0.03 -0.05 0.11 7 6 -0.06 -0.07 0.08 -0.00 0.03 -0.07 -0.01 0.02 -0.11 8 6 0.03 -0.01 -0.07 0.02 0.01 0.01 -0.04 0.06 0.05 9 6 0.02 -0.05 0.03 0.00 -0.05 -0.04 0.04 -0.07 -0.05 10 6 0.00 0.00 -0.00 0.02 0.01 0.02 0.03 0.04 0.03 11 6 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 12 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 13 7 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.04 0.02 -0.01 14 7 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 15 8 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.00 -0.00 -0.02 16 8 -0.00 0.00 0.03 -0.00 -0.01 0.01 0.00 -0.01 -0.01 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 18 8 0.00 0.01 0.00 0.01 0.02 -0.01 -0.00 -0.02 0.00 19 8 0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.01 20 8 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 21 8 -0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 22 8 -0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.00 23 1 0.29 -0.20 0.04 -0.16 0.11 -0.03 -0.10 0.07 -0.04 24 1 -0.24 0.13 -0.03 0.19 -0.06 0.05 0.10 -0.04 0.03 25 1 0.03 -0.05 -0.03 0.03 -0.03 0.20 0.03 -0.02 -0.18 26 1 0.16 0.05 0.04 0.17 -0.42 0.49 -0.15 0.26 -0.29 27 1 -0.18 0.33 0.06 -0.06 0.17 0.07 0.07 -0.07 0.00 28 1 -0.21 0.09 -0.01 -0.09 -0.00 0.13 -0.14 0.06 -0.23 29 1 -0.14 0.06 0.12 -0.20 0.08 0.23 -0.15 0.04 0.41 30 1 0.43 0.09 0.08 0.05 -0.03 -0.01 0.24 0.01 0.02 31 1 0.04 -0.01 0.07 -0.01 0.01 -0.01 -0.03 0.01 -0.02 32 1 0.04 -0.02 -0.03 0.01 -0.01 -0.00 0.12 -0.05 -0.05 33 1 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 34 1 0.02 -0.01 0.02 0.00 -0.00 0.00 0.04 -0.02 0.03 35 1 0.01 -0.08 0.10 0.01 -0.05 0.06 -0.01 0.10 -0.13 36 1 0.02 0.02 0.01 -0.24 -0.19 0.01 0.13 0.11 -0.01 37 1 0.06 0.13 -0.10 0.09 0.20 -0.15 0.17 0.36 -0.27 38 1 0.19 -0.24 -0.17 0.03 -0.04 -0.03 0.08 -0.10 -0.08 39 1 -0.06 0.30 0.11 0.02 -0.22 -0.10 0.04 -0.14 -0.05 40 1 -0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 0.01 -0.00 41 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 85 86 87 A A A Frequencies -- 1309.5943 1320.1573 1323.1765 Red. masses -- 1.6764 1.3392 1.1051 Frc consts -- 1.6940 1.3751 1.1400 IR Inten -- 44.7725 22.9612 54.9528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.04 -0.01 -0.00 0.01 -0.00 0.00 2 6 0.01 0.03 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.00 3 6 -0.01 0.01 -0.01 -0.00 0.02 -0.02 -0.00 0.01 -0.01 4 6 -0.01 0.13 -0.08 0.01 0.07 0.00 0.00 0.03 -0.01 5 6 -0.03 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 6 6 0.01 -0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 7 6 0.00 0.00 0.03 -0.01 -0.01 0.05 -0.01 -0.00 0.03 8 6 -0.08 0.04 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 6 0.05 -0.08 0.06 -0.05 -0.00 -0.03 -0.01 -0.01 0.00 10 6 0.04 -0.01 -0.01 -0.01 0.08 0.02 0.00 0.02 0.01 11 6 0.02 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 12 7 -0.01 0.02 -0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 13 7 0.04 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 14 7 -0.00 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 15 8 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 0.01 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 17 8 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 18 8 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 19 8 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 20 8 -0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 21 8 0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 23 1 0.04 -0.04 0.00 0.07 -0.04 0.03 0.04 -0.03 0.01 24 1 0.01 -0.03 -0.02 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 25 1 0.27 -0.24 -0.23 0.10 -0.10 -0.09 0.04 -0.04 -0.04 26 1 -0.11 0.02 -0.12 0.06 0.04 -0.01 -0.02 -0.00 -0.02 27 1 0.35 0.04 -0.02 0.03 -0.28 -0.08 0.08 -0.07 -0.03 28 1 -0.16 0.08 -0.13 0.36 -0.26 0.08 0.08 -0.06 -0.03 29 1 -0.36 0.25 0.05 0.29 -0.18 0.18 0.05 -0.03 0.05 30 1 -0.41 -0.06 -0.04 -0.04 -0.12 -0.04 -0.02 -0.07 -0.02 31 1 0.09 -0.02 0.14 -0.16 0.05 -0.23 -0.04 0.01 -0.05 32 1 0.03 -0.01 -0.01 -0.11 0.04 0.04 -0.03 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.05 0.02 -0.01 -0.01 0.01 -0.00 34 1 -0.00 0.01 0.00 -0.06 0.03 -0.05 -0.02 0.01 -0.01 35 1 0.03 -0.17 0.22 0.01 -0.09 0.12 0.00 -0.03 0.04 36 1 -0.08 -0.07 0.01 -0.06 -0.05 0.00 -0.04 -0.04 0.00 37 1 0.02 0.05 -0.04 0.17 0.35 -0.27 0.05 0.10 -0.08 38 1 -0.10 0.12 0.09 0.02 -0.03 -0.01 -0.02 0.03 0.02 39 1 0.00 0.03 0.02 -0.02 0.09 0.04 -0.01 0.05 0.02 40 1 -0.01 -0.11 -0.11 -0.01 -0.16 -0.28 -0.01 0.39 0.87 41 6 -0.00 0.01 0.01 -0.00 0.01 0.02 0.01 -0.03 -0.06 42 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 44 17 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 88 89 90 A A A Frequencies -- 1331.5662 1338.9903 1351.5176 Red. masses -- 1.5455 1.4626 1.0910 Frc consts -- 1.6145 1.5450 1.1741 IR Inten -- 54.8658 71.4792 29.0922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.04 -0.02 -0.00 0.01 -0.00 0.00 2 6 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.01 3 6 -0.03 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.00 -0.00 4 6 -0.01 -0.10 0.00 0.02 0.02 -0.02 -0.01 0.00 -0.01 5 6 -0.05 0.06 0.01 -0.09 0.05 -0.01 0.01 -0.01 0.00 6 6 0.06 0.01 -0.05 0.08 -0.02 0.02 -0.00 0.01 -0.00 7 6 -0.04 0.02 0.09 0.00 -0.02 -0.07 0.00 -0.00 -0.00 8 6 -0.04 0.02 -0.04 0.01 -0.04 -0.02 -0.01 -0.00 -0.01 9 6 0.04 0.00 0.01 0.02 -0.00 0.05 0.01 -0.01 0.02 10 6 -0.01 0.03 0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 11 6 -0.00 0.01 0.00 0.02 -0.02 0.01 -0.02 -0.01 -0.00 12 7 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 13 7 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 14 7 0.01 -0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 15 8 -0.02 0.01 0.02 -0.02 0.02 0.02 0.00 -0.00 -0.00 16 8 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 17 8 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 18 8 0.02 -0.02 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 19 8 0.04 -0.00 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 20 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 21 8 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 22 8 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 23 1 0.19 -0.15 0.03 -0.06 0.06 -0.03 -0.03 0.03 -0.00 24 1 0.13 -0.09 -0.05 -0.12 0.08 0.03 -0.04 0.00 -0.00 25 1 0.06 -0.00 0.25 0.35 -0.25 0.06 -0.05 0.03 -0.02 26 1 -0.20 -0.25 0.03 -0.29 -0.30 0.04 0.00 0.00 0.01 27 1 0.40 -0.08 -0.07 -0.20 0.41 0.14 0.01 0.05 0.01 28 1 -0.03 0.08 -0.36 0.00 0.02 -0.04 -0.01 0.02 -0.09 29 1 0.14 -0.10 0.05 0.25 -0.15 -0.08 0.03 -0.01 -0.01 30 1 0.05 0.13 0.04 -0.15 0.08 0.02 0.05 -0.06 -0.01 31 1 -0.02 0.01 -0.03 -0.09 0.03 -0.12 -0.02 0.01 -0.03 32 1 0.09 -0.03 -0.02 -0.14 0.06 0.03 -0.03 0.01 0.01 33 1 0.02 -0.00 0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 34 1 0.01 -0.01 0.01 -0.06 0.03 -0.05 -0.01 0.01 -0.01 35 1 -0.03 0.21 -0.26 -0.02 0.10 -0.12 0.00 -0.02 0.03 36 1 -0.34 -0.28 0.03 0.26 0.22 -0.02 0.03 0.02 -0.00 37 1 0.03 0.06 -0.05 0.03 0.05 -0.04 0.02 0.03 -0.03 38 1 -0.04 0.05 0.03 0.04 -0.06 -0.04 -0.07 0.09 0.07 39 1 -0.00 0.05 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.01 40 1 0.01 -0.01 -0.09 -0.01 -0.01 0.03 0.28 0.83 -0.41 41 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.06 0.03 42 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 43 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 44 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 1353.8471 1371.7844 1381.4413 Red. masses -- 1.5492 1.4154 1.3168 Frc consts -- 1.6730 1.5692 1.4806 IR Inten -- 50.3468 16.2901 16.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.08 0.03 -0.03 0.03 -0.01 0.02 2 6 -0.01 -0.00 0.01 0.00 0.04 -0.01 0.02 0.03 0.03 3 6 -0.01 0.02 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.02 4 6 0.06 0.02 0.04 -0.00 0.01 -0.00 -0.04 0.01 0.00 5 6 -0.08 0.04 -0.03 0.03 -0.02 0.01 0.04 -0.02 0.02 6 6 0.06 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.00 7 6 -0.04 -0.02 0.01 0.02 -0.00 0.00 -0.02 0.01 0.00 8 6 0.06 0.03 0.04 -0.03 -0.05 -0.01 0.07 0.02 0.01 9 6 -0.06 0.02 -0.08 -0.04 0.03 -0.04 -0.00 -0.02 0.05 10 6 0.03 -0.05 -0.01 -0.00 0.02 0.02 0.01 0.00 0.00 11 6 0.04 0.03 0.01 0.09 -0.03 0.02 0.05 -0.04 0.00 12 7 -0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.01 0.00 0.01 13 7 -0.01 -0.01 -0.01 -0.04 0.01 0.01 0.02 -0.01 -0.00 14 7 0.01 -0.01 0.00 0.05 -0.02 0.01 -0.02 0.01 -0.01 15 8 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 16 8 -0.01 0.00 -0.02 0.00 -0.00 0.02 -0.01 0.00 -0.02 17 8 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.02 -0.02 -0.01 18 8 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 19 8 0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 20 8 0.00 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 21 8 -0.03 -0.00 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.02 22 8 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.01 23 1 0.11 -0.07 0.04 -0.08 0.08 0.01 0.19 -0.18 -0.04 24 1 0.08 -0.07 -0.03 -0.06 0.01 -0.01 0.11 0.00 0.03 25 1 0.30 -0.22 0.03 -0.14 0.09 -0.09 -0.19 0.13 -0.24 26 1 -0.23 -0.14 -0.06 -0.06 -0.06 0.02 -0.11 -0.02 -0.05 27 1 -0.15 -0.38 -0.11 0.31 0.20 0.08 -0.44 -0.16 -0.06 28 1 -0.00 -0.06 0.40 0.26 -0.17 0.10 -0.09 0.06 -0.22 29 1 -0.25 0.13 0.03 0.07 -0.09 0.15 -0.05 0.10 -0.13 30 1 -0.08 -0.11 -0.05 -0.30 0.42 0.10 -0.24 0.49 0.13 31 1 0.08 -0.03 0.12 0.11 -0.05 0.14 -0.06 0.02 -0.08 32 1 -0.00 -0.01 -0.01 0.30 -0.11 -0.06 -0.10 0.04 0.02 33 1 0.03 -0.02 0.00 0.10 -0.04 0.01 -0.06 0.02 -0.00 34 1 0.03 -0.01 0.02 0.10 -0.05 0.08 -0.03 0.02 -0.03 35 1 -0.01 0.05 -0.06 0.01 -0.02 0.02 -0.01 0.03 -0.04 36 1 -0.09 -0.07 0.00 0.08 0.07 -0.00 -0.11 -0.09 0.01 37 1 -0.08 -0.14 0.12 0.01 0.03 -0.02 0.04 0.08 -0.07 38 1 0.18 -0.23 -0.16 0.20 -0.26 -0.18 0.09 -0.12 -0.08 39 1 -0.00 0.06 0.03 -0.02 0.07 0.03 0.04 -0.17 -0.07 40 1 0.08 0.23 -0.08 0.04 0.12 -0.02 0.02 0.06 0.01 41 6 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 42 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 1386.6658 1391.3195 1394.4822 Red. masses -- 1.2825 1.3131 1.5350 Frc consts -- 1.4530 1.4976 1.7587 IR Inten -- 18.2217 44.7538 27.9348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.01 -0.02 0.08 -0.03 0.05 2 6 -0.00 0.01 0.03 -0.02 0.02 0.02 -0.03 0.01 -0.01 3 6 0.07 -0.01 -0.03 -0.06 -0.00 0.04 -0.01 -0.00 0.01 4 6 -0.01 -0.02 -0.01 0.01 0.01 -0.02 -0.04 -0.04 0.06 5 6 -0.03 0.04 -0.01 -0.03 0.03 -0.01 -0.02 0.04 0.01 6 6 -0.04 -0.02 -0.01 -0.06 -0.06 0.02 -0.04 -0.03 0.00 7 6 0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.02 0.01 8 6 0.01 0.06 0.02 0.00 -0.00 -0.00 -0.05 -0.05 -0.01 9 6 0.01 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.04 -0.04 10 6 0.01 0.01 0.01 -0.05 0.01 -0.00 0.05 -0.02 0.00 11 6 0.02 -0.03 -0.00 0.02 -0.02 0.00 0.06 0.04 0.01 12 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.01 13 7 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.03 -0.01 -0.02 14 7 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.04 0.02 -0.02 15 8 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.01 16 8 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 17 8 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 18 8 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 19 8 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 20 8 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.02 0.01 21 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 22 8 -0.02 -0.03 0.01 0.02 0.04 -0.02 0.00 0.00 -0.00 23 1 -0.29 0.30 0.10 0.24 -0.26 -0.14 0.01 -0.02 -0.04 24 1 -0.11 -0.07 -0.08 -0.04 0.15 0.10 -0.03 0.03 0.02 25 1 0.19 -0.10 0.35 0.25 -0.15 0.26 0.10 -0.04 0.06 26 1 0.36 0.09 0.14 0.39 0.31 -0.04 0.31 0.20 0.01 27 1 -0.16 -0.31 -0.11 -0.02 0.02 0.00 0.35 0.19 0.07 28 1 -0.08 0.06 -0.20 -0.15 0.09 0.14 0.18 -0.08 -0.03 29 1 -0.01 0.02 -0.01 0.23 -0.24 0.12 -0.28 0.33 -0.31 30 1 -0.15 0.30 0.08 -0.12 0.05 0.01 -0.05 0.03 -0.00 31 1 0.01 -0.00 0.01 0.02 -0.01 0.02 -0.14 0.06 -0.19 32 1 0.03 -0.01 -0.01 0.11 -0.04 -0.02 -0.27 0.09 0.04 33 1 0.01 -0.00 0.00 0.04 -0.02 0.00 -0.14 0.05 -0.00 34 1 0.01 -0.00 0.01 0.02 -0.01 0.02 -0.08 0.04 -0.07 35 1 -0.01 0.03 -0.04 0.00 -0.01 0.02 -0.02 0.10 -0.14 36 1 0.07 0.06 -0.01 -0.07 -0.05 0.01 -0.01 -0.01 0.01 37 1 0.02 0.04 -0.03 -0.03 -0.07 0.05 0.02 0.06 -0.04 38 1 0.00 -0.00 -0.00 0.03 -0.03 -0.02 0.17 -0.21 -0.15 39 1 -0.08 0.33 0.13 0.07 -0.36 -0.16 0.01 -0.05 -0.03 40 1 0.00 0.02 0.02 0.03 0.09 -0.00 0.01 0.05 -0.01 41 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 42 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 1404.7186 1419.7448 1436.7457 Red. masses -- 1.3510 1.4172 1.5047 Frc consts -- 1.5706 1.6831 1.8301 IR Inten -- 21.9610 28.6226 39.4213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.03 2 6 0.02 0.03 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 3 6 -0.01 0.03 -0.03 -0.07 0.05 -0.01 -0.03 0.02 -0.00 4 6 -0.03 0.03 0.02 0.03 -0.01 -0.02 0.03 0.03 0.06 5 6 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.04 -0.08 6 6 -0.01 -0.02 0.02 -0.02 -0.04 0.03 0.00 0.01 0.02 7 6 -0.00 0.05 -0.03 0.02 0.02 -0.05 0.04 -0.05 -0.02 8 6 -0.01 -0.00 -0.00 0.04 -0.06 -0.01 -0.04 0.02 0.02 9 6 0.08 -0.03 -0.03 -0.07 0.03 0.04 0.02 -0.00 -0.06 10 6 -0.06 -0.00 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.03 11 6 0.03 0.01 0.01 -0.03 -0.02 -0.01 -0.05 -0.07 -0.03 12 7 0.02 -0.01 0.02 -0.02 0.01 -0.03 0.03 -0.01 0.03 13 7 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.01 14 7 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.02 15 8 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 16 8 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 17 8 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 18 8 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 19 8 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.01 0.01 20 8 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 21 8 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.02 0.00 -0.01 22 8 -0.01 -0.03 0.03 -0.00 -0.01 0.02 0.00 0.01 0.00 23 1 -0.05 0.08 0.11 0.18 -0.15 0.05 0.13 -0.12 0.00 24 1 0.41 -0.38 -0.15 0.52 -0.38 -0.12 0.09 -0.04 -0.01 25 1 -0.04 0.02 -0.15 0.12 -0.07 0.12 0.01 -0.02 0.33 26 1 0.03 0.09 -0.06 0.13 0.13 -0.02 -0.16 -0.09 -0.00 27 1 0.04 0.13 0.04 -0.21 0.26 0.10 0.16 -0.05 -0.01 28 1 -0.31 0.19 0.28 0.27 -0.17 -0.17 -0.07 0.02 0.26 29 1 0.20 -0.21 0.01 -0.07 0.09 0.01 -0.06 0.17 -0.36 30 1 -0.05 -0.03 -0.02 0.04 0.06 0.03 0.15 0.38 0.14 31 1 -0.13 0.05 -0.17 0.14 -0.05 0.19 -0.17 0.06 -0.24 32 1 -0.04 0.02 0.01 -0.01 0.00 0.01 0.23 -0.09 -0.07 33 1 -0.06 0.02 -0.00 0.07 -0.03 0.00 -0.07 0.03 -0.00 34 1 -0.04 0.02 -0.03 0.03 -0.01 0.03 0.03 -0.01 0.02 35 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.03 -0.13 0.17 36 1 -0.09 -0.08 0.01 0.04 0.03 -0.00 0.15 0.13 -0.01 37 1 -0.05 -0.11 0.09 0.04 0.07 -0.06 0.03 0.07 -0.06 38 1 0.10 -0.13 -0.09 -0.10 0.13 0.09 -0.14 0.17 0.12 39 1 -0.06 0.31 0.15 -0.02 0.16 0.09 0.01 -0.02 -0.01 40 1 0.01 0.03 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 41 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 42 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 43 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1443.2857 1456.3195 1459.3005 Red. masses -- 1.8863 1.8657 2.8446 Frc consts -- 2.3150 2.3314 3.5691 IR Inten -- 1.9632 266.5934 363.0722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.04 -0.02 -0.01 0.05 -0.02 -0.01 2 6 0.03 0.03 0.01 -0.14 -0.10 -0.03 0.24 0.17 0.04 3 6 0.08 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 4 6 0.04 0.02 0.02 -0.01 0.02 0.09 -0.01 0.00 0.04 5 6 -0.02 0.00 -0.01 0.01 -0.02 -0.03 -0.02 0.03 0.04 6 6 0.03 -0.06 0.03 0.01 0.02 0.02 -0.02 -0.02 -0.03 7 6 -0.10 0.16 0.04 -0.00 -0.00 0.00 0.03 -0.04 0.00 8 6 0.06 -0.08 -0.03 -0.01 0.01 -0.00 -0.04 -0.02 0.02 9 6 -0.03 0.01 -0.02 -0.00 -0.00 -0.03 -0.02 0.02 -0.02 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.08 0.03 -0.01 -0.08 11 6 -0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.10 -0.04 -0.03 12 7 0.01 -0.00 0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 13 7 -0.01 0.00 0.00 0.04 -0.02 -0.02 0.04 -0.01 -0.00 14 7 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 15 8 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.02 16 8 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.03 17 8 -0.01 -0.01 -0.00 0.07 0.07 0.01 -0.11 -0.12 -0.01 18 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 19 8 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 20 8 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.01 0.03 0.01 21 8 0.02 0.00 -0.01 0.01 0.01 -0.01 0.03 -0.00 -0.00 22 8 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 23 1 -0.29 0.26 -0.04 -0.00 0.00 0.01 0.07 -0.07 -0.04 24 1 -0.21 0.07 0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.01 25 1 0.09 -0.07 0.01 -0.04 0.01 0.06 0.10 -0.06 -0.19 26 1 -0.09 0.24 -0.31 -0.08 0.01 -0.03 0.13 -0.08 0.11 27 1 -0.12 0.23 0.07 0.14 0.00 -0.01 0.15 -0.06 0.02 28 1 0.06 -0.06 0.15 0.00 -0.02 0.09 0.13 -0.08 0.03 29 1 -0.03 0.05 -0.10 -0.04 -0.19 0.51 -0.11 -0.13 0.49 30 1 0.12 0.24 0.10 -0.01 0.48 0.15 0.33 0.21 0.10 31 1 -0.02 0.00 -0.02 0.06 -0.02 0.10 0.05 -0.02 0.09 32 1 0.06 -0.03 -0.02 -0.42 0.16 0.08 -0.29 0.11 0.06 33 1 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 34 1 0.01 -0.00 0.01 -0.09 0.05 -0.09 -0.08 0.04 -0.08 35 1 0.01 -0.01 0.02 0.00 -0.03 0.03 -0.02 0.11 -0.14 36 1 -0.41 -0.34 0.03 0.00 0.00 -0.00 0.11 0.10 -0.01 37 1 0.01 0.02 -0.02 -0.09 -0.17 0.15 -0.09 -0.16 0.14 38 1 -0.12 0.15 0.10 -0.10 0.12 0.08 -0.08 0.10 0.06 39 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 40 1 0.00 0.01 0.01 -0.02 -0.04 -0.02 0.04 0.07 0.04 41 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 42 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 1471.0662 1496.5312 1502.9163 Red. masses -- 1.5899 1.0829 1.5349 Frc consts -- 2.0271 1.4290 2.0427 IR Inten -- 27.6737 9.8804 60.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.06 2 6 0.06 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.00 3 6 0.00 -0.00 0.00 -0.02 -0.04 -0.06 0.00 -0.00 0.00 4 6 -0.09 -0.01 0.02 -0.00 0.00 0.00 -0.03 0.01 0.04 5 6 0.04 -0.06 -0.13 -0.00 0.00 -0.00 0.00 -0.01 -0.00 6 6 0.02 -0.01 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 7 6 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 9 6 0.00 0.00 0.03 0.00 0.00 -0.00 0.05 -0.02 -0.07 10 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.05 0.03 0.13 11 6 0.04 0.06 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 7 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.05 13 7 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.06 -0.02 -0.01 14 7 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 15 8 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 18 8 -0.00 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 21 8 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 23 1 -0.01 0.01 -0.01 -0.04 0.01 0.71 -0.00 0.00 -0.02 24 1 0.01 -0.01 -0.00 0.36 0.56 0.19 -0.03 -0.00 -0.00 25 1 -0.12 0.07 0.70 0.01 -0.01 0.01 -0.01 -0.00 -0.01 26 1 -0.27 0.02 -0.18 0.01 0.01 -0.01 -0.02 -0.01 -0.00 27 1 -0.05 0.04 0.02 -0.00 0.02 0.01 0.10 -0.04 -0.00 28 1 0.07 -0.02 -0.22 0.00 -0.00 0.00 -0.11 0.06 0.16 29 1 -0.03 -0.03 0.16 0.00 0.00 -0.01 0.25 0.03 -0.42 30 1 -0.03 -0.17 -0.07 0.00 0.00 0.00 0.06 0.06 0.02 31 1 0.04 -0.02 0.07 0.01 -0.00 0.01 0.36 -0.13 0.47 32 1 -0.13 0.05 0.03 -0.01 0.00 0.00 -0.41 0.16 0.09 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.13 -0.06 -0.00 34 1 -0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.02 0.01 -0.01 35 1 0.04 -0.21 0.28 -0.00 0.00 -0.00 -0.01 0.01 -0.01 36 1 -0.03 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 37 1 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.09 0.18 -0.16 38 1 0.13 -0.17 -0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 40 1 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 41 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 42 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 1656.6356 1667.0429 1699.5615 Red. masses -- 1.2332 6.5479 3.1618 Frc consts -- 1.9940 10.7212 5.3810 IR Inten -- 3.4932 476.6397 946.0776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 -0.16 0.08 0.55 0.29 -0.13 0.10 2 6 0.00 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.00 -0.01 0.05 0.02 0.00 -0.01 5 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.02 -0.04 0.05 0.02 0.00 0.01 0.01 11 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 12 7 0.03 -0.01 0.04 -0.03 -0.01 -0.26 -0.09 0.03 -0.11 13 7 0.06 -0.02 -0.02 0.15 -0.05 -0.18 -0.13 0.05 0.03 14 7 -0.06 0.02 -0.03 0.03 -0.01 -0.08 -0.16 0.07 -0.06 15 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 8 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.03 -0.03 0.03 -0.01 0.01 -0.00 26 1 -0.00 0.00 -0.00 -0.04 0.00 -0.03 0.01 0.00 0.00 27 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.04 0.01 0.01 0.29 -0.25 0.16 0.09 -0.06 0.04 30 1 0.01 0.01 0.00 0.06 0.02 0.00 -0.02 -0.01 -0.00 31 1 -0.16 0.06 -0.21 0.13 -0.01 -0.10 0.28 -0.10 0.37 32 1 -0.21 0.08 0.03 0.07 -0.10 -0.18 0.36 -0.13 -0.07 33 1 0.58 -0.22 -0.16 -0.40 0.18 0.01 0.41 -0.13 -0.18 34 1 0.37 -0.15 0.53 0.19 -0.11 0.15 0.20 -0.06 0.40 35 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.01 -0.01 0.01 0.03 0.01 -0.00 0.01 0.01 -0.01 38 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 43 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 44 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 2938.3662 3065.8498 3073.1902 Red. masses -- 1.0979 1.0863 1.0839 Frc consts -- 5.5850 6.0161 6.0312 IR Inten -- 875.2554 55.8739 38.5732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.04 -0.05 -0.06 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.08 12 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 1 -0.00 -0.00 0.00 -0.11 -0.16 0.01 0.02 0.02 0.00 26 1 0.00 -0.00 -0.01 -0.41 0.60 0.65 -0.02 0.02 0.02 27 1 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.00 -0.01 0.04 28 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.12 -0.29 0.94 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 0.00 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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.95 -0.25 0.14 0.01 -0.00 0.00 -0.00 0.00 -0.00 41 6 -0.09 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 42 17 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 43 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 44 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 3080.1476 3083.4495 3085.3980 Red. masses -- 1.0668 1.0853 1.0850 Frc consts -- 5.9633 6.0798 6.0857 IR Inten -- 24.0971 23.0749 42.6578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.00 -0.07 0.00 -0.00 0.01 -0.00 -0.00 -0.02 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.01 0.00 -0.04 -0.06 0.00 -0.01 -0.01 0.00 6 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.02 -0.07 9 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 1 0.23 0.29 -0.02 -0.03 -0.04 0.00 0.06 0.08 -0.00 24 1 -0.08 -0.30 0.83 0.01 0.04 -0.10 -0.02 -0.07 0.20 25 1 0.04 0.06 -0.00 0.52 0.76 -0.04 0.10 0.14 -0.01 26 1 -0.01 0.02 0.02 -0.08 0.12 0.13 0.01 -0.01 -0.02 27 1 0.00 0.08 -0.23 0.00 0.01 -0.04 -0.01 -0.30 0.85 28 1 -0.03 -0.05 -0.01 -0.16 -0.25 -0.03 0.16 0.26 0.02 29 1 0.01 0.01 0.00 0.03 0.03 0.01 -0.04 -0.05 -0.02 30 1 -0.00 -0.00 0.01 0.00 0.01 -0.04 0.00 0.01 -0.03 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.00 -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 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3092.1647 3134.2125 3164.6930 Red. masses -- 1.0843 1.0871 1.1008 Frc consts -- 6.1081 6.2918 6.4954 IR Inten -- 25.2888 9.6590 7.7368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.07 0.03 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.04 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 10 6 0.01 0.01 0.00 -0.05 -0.07 -0.03 -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 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.60 0.71 -0.02 24 1 0.00 0.02 -0.04 -0.00 -0.00 0.00 0.02 0.12 -0.35 25 1 0.14 0.21 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 26 1 -0.02 0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.12 -0.32 0.00 -0.00 0.01 0.00 0.00 -0.01 28 1 0.47 0.75 0.07 0.08 0.15 0.02 0.00 0.00 0.00 29 1 -0.09 -0.12 -0.04 0.55 0.76 0.28 0.00 0.00 0.00 30 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 -0.01 -0.01 -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 -0.01 0.01 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 42 17 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 43 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 17 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 -- 3645.0012 3652.9993 3667.2080 Red. masses -- 1.0729 1.0524 1.0780 Frc consts -- 8.3985 8.2746 8.5418 IR Inten -- 141.6384 198.8608 97.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.03 0.05 13 7 -0.01 0.01 -0.07 -0.00 0.00 -0.03 -0.00 0.00 -0.01 14 7 0.02 -0.01 0.01 -0.04 0.01 -0.02 -0.01 0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.05 0.03 0.04 -0.15 0.09 0.14 0.66 -0.38 -0.60 32 1 0.15 -0.12 0.89 0.06 -0.05 0.36 0.02 -0.02 0.15 33 1 -0.05 0.01 -0.28 0.12 -0.03 0.62 0.03 -0.01 0.13 34 1 -0.20 0.06 0.18 0.47 -0.15 -0.41 0.09 -0.03 -0.08 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 17 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 -- 3752.3174 3772.1205 3834.8379 Red. masses -- 1.0648 1.1066 1.0656 Frc consts -- 8.8336 9.2774 9.2332 IR Inten -- 159.5356 116.9150 112.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 7 0.00 -0.00 0.00 0.03 -0.01 -0.08 -0.00 0.00 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.05 -0.02 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 8 -0.05 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -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 0.01 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 0.14 -0.04 0.69 0.00 -0.00 0.00 34 1 -0.00 0.00 0.00 -0.52 0.16 0.45 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 -0.53 0.77 0.34 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.80 0.52 0.30 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 -0.01 -0.01 0.02 40 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 42 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 124 125 126 A A A Frequencies -- 3909.9618 3915.4120 3928.5401 Red. masses -- 1.0667 1.0668 1.0672 Frc consts -- 9.6080 9.6357 9.7044 IR Inten -- 70.6381 88.1538 121.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.01 -0.04 -0.04 -0.00 0.00 0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 8 0.03 0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 30 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.01 -0.01 -0.21 0.71 0.67 0.00 -0.00 -0.00 36 1 0.01 -0.02 -0.01 -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 0.22 0.48 0.84 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.53 -0.35 0.77 -0.01 -0.01 0.02 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 42 has atomic number 17 and mass 34.96885 Atom 43 has atomic number 17 and mass 34.96885 Atom 44 has atomic number 17 and mass 34.96885 Molecular mass: 437.01595 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5970.05097******************** X 0.99991 -0.01319 -0.00029 Y 0.01319 0.99988 0.00845 Z 0.00018 -0.00845 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01451 0.00516 0.00483 Rotational constants (GHZ): 0.30230 0.10747 0.10068 Zero-point vibrational energy 882466.3 (Joules/Mol) 210.91452 (Kcal/Mol) Warning -- explicit consideration of 46 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.60 39.35 58.94 76.76 90.99 (Kelvin) 94.97 106.35 126.80 163.35 188.38 192.27 213.83 218.15 230.02 246.67 269.76 297.73 317.57 351.18 372.09 377.66 381.16 412.12 419.35 449.20 457.74 464.98 487.05 497.04 511.57 539.21 553.15 575.95 615.94 647.73 649.99 695.44 702.11 737.08 739.17 763.06 770.29 799.52 808.66 862.12 876.22 899.53 945.39 958.23 974.03 1011.93 1051.09 1069.08 1078.51 1086.46 1189.66 1216.59 1288.93 1304.08 1330.29 1366.23 1378.04 1422.60 1444.54 1502.08 1512.19 1531.92 1550.66 1577.12 1597.85 1616.63 1632.44 1638.76 1645.84 1674.03 1681.95 1714.31 1715.18 1746.76 1766.15 1799.63 1817.22 1841.08 1864.40 1884.21 1899.41 1903.76 1915.83 1926.51 1944.53 1947.88 1973.69 1987.59 1995.10 2001.80 2006.35 2021.08 2042.70 2067.16 2076.57 2095.32 2099.61 2116.54 2153.17 2162.36 2383.53 2398.50 2445.29 4227.65 4411.07 4421.64 4431.65 4436.40 4439.20 4448.94 4509.43 4553.29 5244.34 5255.85 5276.29 5398.75 5427.24 5517.48 5625.56 5633.40 5652.29 Zero-point correction= 0.336114 (Hartree/Particle) Thermal correction to Energy= 0.362690 Thermal correction to Enthalpy= 0.363634 Thermal correction to Gibbs Free Energy= 0.278727 Sum of electronic and zero-point Energies= -2614.604629 Sum of electronic and thermal Energies= -2614.578053 Sum of electronic and thermal Enthalpies= -2614.577109 Sum of electronic and thermal Free Energies= -2614.662016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 227.591 99.815 178.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.114 Rotational 0.889 2.981 35.840 Vibrational 225.814 93.853 98.748 Vibration 1 0.593 1.986 7.028 Vibration 2 0.593 1.984 6.013 Vibration 3 0.594 1.981 5.212 Vibration 4 0.596 1.976 4.689 Vibration 5 0.597 1.972 4.353 Vibration 6 0.597 1.970 4.269 Vibration 7 0.599 1.966 4.046 Vibration 8 0.601 1.958 3.701 Vibration 9 0.607 1.938 3.208 Vibration 10 0.612 1.922 2.932 Vibration 11 0.613 1.920 2.893 Vibration 12 0.618 1.904 2.690 Vibration 13 0.619 1.901 2.652 Vibration 14 0.622 1.892 2.551 Vibration 15 0.626 1.878 2.420 Vibration 16 0.632 1.857 2.253 Vibration 17 0.641 1.830 2.071 Vibration 18 0.647 1.810 1.953 Vibration 19 0.659 1.773 1.773 Vibration 20 0.667 1.748 1.671 Vibration 21 0.670 1.742 1.645 Vibration 22 0.671 1.737 1.629 Vibration 23 0.684 1.699 1.495 Vibration 24 0.687 1.690 1.465 Vibration 25 0.701 1.650 1.351 Vibration 26 0.705 1.639 1.320 Vibration 27 0.708 1.629 1.294 Vibration 28 0.719 1.599 1.219 Vibration 29 0.724 1.585 1.187 Vibration 30 0.731 1.564 1.141 Vibration 31 0.746 1.524 1.060 Vibration 32 0.753 1.503 1.022 Vibration 33 0.766 1.469 0.962 Vibration 34 0.790 1.409 0.865 Vibration 35 0.809 1.360 0.795 Vibration 36 0.810 1.357 0.790 Vibration 37 0.840 1.287 0.701 Vibration 38 0.844 1.277 0.689 Vibration 39 0.867 1.223 0.628 Vibration 40 0.869 1.220 0.625 Vibration 41 0.885 1.183 0.586 Vibration 42 0.890 1.172 0.575 Vibration 43 0.911 1.127 0.532 Vibration 44 0.918 1.113 0.520 Vibration 45 0.957 1.033 0.451 Vibration 46 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.622952-128 -128.205545 -295.204178 Total V=0 0.248815D+27 26.395876 60.778751 Vib (Bot) 0.114320-143 -143.941877 -331.438419 Vib (Bot) 1 0.126321D+02 1.101477 2.536244 Vib (Bot) 2 0.757156D+01 0.879185 2.024399 Vib (Bot) 3 0.505045D+01 0.703330 1.619478 Vib (Bot) 4 0.387349D+01 0.588103 1.354157 Vib (Bot) 5 0.326390D+01 0.513737 1.182923 Vib (Bot) 6 0.312614D+01 0.495009 1.139799 Vib (Bot) 7 0.278865D+01 0.445394 1.025557 Vib (Bot) 8 0.233377D+01 0.368058 0.847484 Vib (Bot) 9 0.180260D+01 0.255900 0.589231 Vib (Bot) 10 0.155669D+01 0.192201 0.442560 Vib (Bot) 11 0.152416D+01 0.183029 0.421441 Vib (Bot) 12 0.136491D+01 0.135102 0.311085 Vib (Bot) 13 0.133668D+01 0.126028 0.290189 Vib (Bot) 14 0.126457D+01 0.101942 0.234731 Vib (Bot) 15 0.117492D+01 0.070009 0.161202 Vib (Bot) 16 0.106844D+01 0.028750 0.066200 Vib (Bot) 17 0.960992D+00 -0.017280 -0.039790 Vib (Bot) 18 0.895907D+00 -0.047737 -0.109919 Vib (Bot) 19 0.801823D+00 -0.095922 -0.220867 Vib (Bot) 20 0.751561D+00 -0.124036 -0.285603 Vib (Bot) 21 0.739049D+00 -0.131327 -0.302391 Vib (Bot) 22 0.731380D+00 -0.135857 -0.312822 Vib (Bot) 23 0.668916D+00 -0.174628 -0.402096 Vib (Bot) 24 0.655598D+00 -0.183362 -0.422207 Vib (Bot) 25 0.604873D+00 -0.218336 -0.502736 Vib (Bot) 26 0.591530D+00 -0.228024 -0.525044 Vib (Bot) 27 0.580556D+00 -0.236156 -0.543769 Vib (Bot) 28 0.549036D+00 -0.260399 -0.599591 Vib (Bot) 29 0.535639D+00 -0.271128 -0.624295 Vib (Bot) 30 0.517013D+00 -0.286498 -0.659687 Vib (Bot) 31 0.484196D+00 -0.314979 -0.725265 Vib (Bot) 32 0.468813D+00 -0.329000 -0.757551 Vib (Bot) 33 0.445153D+00 -0.351491 -0.809337 Vib (Bot) 34 0.407606D+00 -0.389759 -0.897454 Vib (Bot) 35 0.380858D+00 -0.419237 -0.965329 Vib (Bot) 36 0.379050D+00 -0.421304 -0.970087 Vib (Bot) 37 0.345012D+00 -0.462166 -1.064177 Vib (Bot) 38 0.340368D+00 -0.468051 -1.077727 Vib (Bot) 39 0.317297D+00 -0.498533 -1.147916 Vib (Bot) 40 0.315988D+00 -0.500330 -1.152052 Vib (Bot) 41 0.301455D+00 -0.520778 -1.199135 Vib (Bot) 42 0.297222D+00 -0.526918 -1.213274 Vib (Bot) 43 0.280860D+00 -0.551510 -1.269899 Vib (Bot) 44 0.275980D+00 -0.559123 -1.287428 Vib (Bot) 45 0.249400D+00 -0.603103 -1.388696 Vib (Bot) 46 0.242911D+00 -0.614552 -1.415058 Vib (V=0) 0.456610D+11 10.659545 24.544510 Vib (V=0) 1 0.131420D+02 1.118662 2.575815 Vib (V=0) 2 0.808805D+01 0.907844 2.090387 Vib (V=0) 3 0.557514D+01 0.746256 1.718318 Vib (V=0) 4 0.440563D+01 0.644008 1.482883 Vib (V=0) 5 0.380198D+01 0.580010 1.335521 Vib (V=0) 6 0.366587D+01 0.564178 1.299067 Vib (V=0) 7 0.333312D+01 0.522851 1.203909 Vib (V=0) 8 0.288673D+01 0.460406 1.060124 Vib (V=0) 9 0.237066D+01 0.374869 0.863169 Vib (V=0) 10 0.213501D+01 0.329401 0.758474 Vib (V=0) 11 0.210407D+01 0.323061 0.743875 Vib (V=0) 12 0.195360D+01 0.290837 0.669676 Vib (V=0) 13 0.192714D+01 0.284912 0.656035 Vib (V=0) 14 0.185983D+01 0.269473 0.620484 Vib (V=0) 15 0.177689D+01 0.249660 0.574863 Vib (V=0) 16 0.167965D+01 0.225218 0.518583 Vib (V=0) 17 0.158328D+01 0.199559 0.459501 Vib (V=0) 18 0.152599D+01 0.183551 0.422641 Vib (V=0) 19 0.144494D+01 0.159851 0.368071 Vib (V=0) 20 0.140269D+01 0.146961 0.338390 Vib (V=0) 21 0.139230D+01 0.143732 0.330955 Vib (V=0) 22 0.138596D+01 0.141749 0.326390 Vib (V=0) 23 0.133513D+01 0.125525 0.289032 Vib (V=0) 24 0.132451D+01 0.122054 0.281039 Vib (V=0) 25 0.128478D+01 0.108827 0.250584 Vib (V=0) 26 0.127454D+01 0.105352 0.242583 Vib (V=0) 27 0.126619D+01 0.102498 0.236011 Vib (V=0) 28 0.124259D+01 0.094328 0.217198 Vib (V=0) 29 0.123274D+01 0.090872 0.209240 Vib (V=0) 30 0.121924D+01 0.086088 0.198226 Vib (V=0) 31 0.119602D+01 0.077739 0.179001 Vib (V=0) 32 0.118541D+01 0.073868 0.170088 Vib (V=0) 33 0.116945D+01 0.067981 0.156532 Vib (V=0) 34 0.114509D+01 0.058840 0.135484 Vib (V=0) 35 0.112853D+01 0.052514 0.120918 Vib (V=0) 36 0.112744D+01 0.052093 0.119948 Vib (V=0) 37 0.110748D+01 0.044336 0.102088 Vib (V=0) 38 0.110486D+01 0.043306 0.099715 Vib (V=0) 39 0.109218D+01 0.038294 0.088176 Vib (V=0) 40 0.109148D+01 0.038016 0.087534 Vib (V=0) 41 0.108384D+01 0.034967 0.080515 Vib (V=0) 42 0.108167D+01 0.034095 0.078507 Vib (V=0) 43 0.107348D+01 0.030795 0.070908 Vib (V=0) 44 0.107111D+01 0.029833 0.068694 Vib (V=0) 45 0.105875D+01 0.024793 0.057088 Vib (V=0) 46 0.105588D+01 0.023616 0.054377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359087D+09 8.555200 19.699076 Rotational 0.151751D+08 7.181131 16.535166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018275 0.000004204 -0.000009345 2 6 0.000014294 -0.000014775 0.000023494 3 6 -0.000001471 0.000000568 0.000001413 4 6 0.000006768 0.000000515 -0.000015412 5 6 0.000001869 0.000001300 0.000003862 6 6 -0.000002498 -0.000005240 0.000007471 7 6 -0.000007948 0.000001832 0.000000297 8 6 0.000007253 -0.000007469 0.000004050 9 6 -0.000004504 0.000000464 0.000000591 10 6 -0.000015680 0.000013801 0.000000138 11 6 -0.000003525 0.000002699 0.000007817 12 7 0.000009098 -0.000010713 -0.000008260 13 7 0.000005228 -0.000015318 0.000029634 14 7 0.000008751 -0.000000901 -0.000004979 15 8 -0.000008899 0.000003362 -0.000013524 16 8 0.000001011 0.000012528 -0.000003719 17 8 0.000003751 0.000006631 -0.000009342 18 8 -0.000007873 -0.000005458 0.000002728 19 8 -0.000009098 0.000007826 0.000006718 20 8 0.000011028 -0.000007070 -0.000001235 21 8 0.000000622 0.000004636 -0.000005309 22 8 0.000005348 0.000000375 -0.000000068 23 1 0.000000929 -0.000002876 0.000001753 24 1 0.000001825 0.000002293 0.000002874 25 1 -0.000005778 -0.000001012 -0.000001472 26 1 -0.000001964 -0.000001064 0.000001730 27 1 0.000000654 0.000001957 -0.000001136 28 1 0.000001180 -0.000000898 -0.000001400 29 1 0.000007626 -0.000001417 -0.000002866 30 1 -0.000000985 0.000000070 -0.000002031 31 1 -0.000003769 0.000002240 -0.000006228 32 1 -0.000005393 0.000011579 -0.000018009 33 1 -0.000002235 -0.000005277 0.000000415 34 1 -0.000000478 -0.000000778 -0.000007484 35 1 0.000000364 0.000000387 -0.000003376 36 1 0.000004411 -0.000005922 -0.000001902 37 1 -0.000003355 0.000000331 -0.000004206 38 1 0.000001060 -0.000001505 -0.000001296 39 1 -0.000002782 0.000000025 0.000008352 40 1 -0.000009345 -0.000004610 0.000028501 41 6 -0.000008211 0.000055747 -0.000046644 42 17 0.000002040 -0.000016583 0.000012132 43 17 0.000014059 -0.000023892 -0.000009728 44 17 0.000014898 -0.000002592 0.000035005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055747 RMS 0.000010720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030973 RMS 0.000004579 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 --- 0.00072 0.00077 0.00134 0.00151 0.00183 Eigenvalues --- 0.00246 0.00323 0.00357 0.00492 0.00772 Eigenvalues --- 0.00825 0.00921 0.01072 0.01093 0.01174 Eigenvalues --- 0.01321 0.01600 0.02025 0.02058 0.02080 Eigenvalues --- 0.02396 0.02658 0.02890 0.03195 0.03288 Eigenvalues --- 0.03819 0.03988 0.04253 0.04389 0.04758 Eigenvalues --- 0.04791 0.05019 0.05042 0.05196 0.05465 Eigenvalues --- 0.05553 0.05627 0.05890 0.05944 0.06248 Eigenvalues --- 0.06307 0.06387 0.06503 0.06666 0.06850 Eigenvalues --- 0.07336 0.07797 0.07961 0.08100 0.09005 Eigenvalues --- 0.09243 0.09570 0.09958 0.10122 0.10295 Eigenvalues --- 0.10492 0.11127 0.11294 0.11708 0.12084 Eigenvalues --- 0.12367 0.13297 0.13461 0.13766 0.14828 Eigenvalues --- 0.15186 0.15795 0.16630 0.16901 0.16955 Eigenvalues --- 0.17079 0.17258 0.18078 0.18695 0.19197 Eigenvalues --- 0.19435 0.19754 0.20121 0.21135 0.21651 Eigenvalues --- 0.22285 0.22399 0.22925 0.23336 0.23452 Eigenvalues --- 0.24226 0.24682 0.25075 0.25741 0.26593 Eigenvalues --- 0.27228 0.27776 0.28158 0.28697 0.29404 Eigenvalues --- 0.30486 0.31606 0.32274 0.33106 0.33236 Eigenvalues --- 0.33397 0.33673 0.33796 0.34001 0.34596 Eigenvalues --- 0.34760 0.35368 0.37560 0.38269 0.38824 Eigenvalues --- 0.39283 0.40282 0.42333 0.46527 0.47419 Eigenvalues --- 0.47982 0.49216 0.49273 0.50916 0.51657 Eigenvalues --- 0.53214 0.54982 0.55136 0.55464 0.61462 Eigenvalues --- 0.62083 Angle between quadratic step and forces= 74.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050138 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50993 0.00000 0.00000 -0.00002 -0.00002 2.50991 R2 2.50336 0.00001 0.00000 0.00007 0.00007 2.50343 R3 2.52255 -0.00001 0.00000 0.00002 0.00002 2.52256 R4 2.91873 0.00000 0.00000 0.00004 0.00004 2.91877 R5 2.75919 -0.00001 0.00000 -0.00010 -0.00010 2.75910 R6 2.79254 -0.00001 0.00000 -0.00008 -0.00008 2.79247 R7 2.41102 0.00001 0.00000 0.00005 0.00005 2.41107 R8 2.88366 0.00000 0.00000 0.00003 0.00003 2.88368 R9 2.68216 0.00000 0.00000 -0.00000 -0.00000 2.68216 R10 2.05405 -0.00000 0.00000 0.00000 0.00000 2.05406 R11 2.06191 -0.00000 0.00000 -0.00001 -0.00001 2.06191 R12 2.89398 -0.00000 0.00000 0.00001 0.00001 2.89400 R13 2.88758 -0.00000 0.00000 -0.00002 -0.00002 2.88757 R14 2.88911 0.00000 0.00000 -0.00001 -0.00001 2.88910 R15 2.75181 0.00001 0.00000 0.00007 0.00007 2.75188 R16 2.90921 -0.00000 0.00000 -0.00001 -0.00001 2.90920 R17 2.67102 -0.00000 0.00000 -0.00003 -0.00003 2.67099 R18 2.06297 -0.00000 0.00000 0.00000 0.00000 2.06297 R19 2.91430 -0.00000 0.00000 -0.00001 -0.00001 2.91429 R20 2.66156 0.00001 0.00000 0.00003 0.00003 2.66159 R21 2.06576 -0.00000 0.00000 0.00001 0.00001 2.06577 R22 2.89756 -0.00000 0.00000 -0.00002 -0.00002 2.89755 R23 2.67389 0.00000 0.00000 -0.00000 -0.00000 2.67388 R24 2.89111 0.00000 0.00000 0.00002 0.00002 2.89112 R25 2.65830 0.00001 0.00000 0.00003 0.00003 2.65833 R26 2.06266 -0.00000 0.00000 -0.00002 -0.00002 2.06264 R27 2.86685 0.00000 0.00000 -0.00003 -0.00003 2.86682 R28 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 R29 2.76891 -0.00001 0.00000 0.00006 0.00006 2.76897 R30 2.64354 0.00001 0.00000 -0.00004 -0.00004 2.64350 R31 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R32 2.65995 0.00000 0.00000 0.00001 0.00001 2.65995 R33 2.06441 -0.00000 0.00000 -0.00001 -0.00001 2.06441 R34 1.89990 0.00000 0.00000 0.00001 0.00001 1.89991 R35 1.90299 0.00000 0.00000 0.00002 0.00002 1.90301 R36 1.89464 0.00000 0.00000 0.00002 0.00002 1.89466 R37 1.89462 -0.00000 0.00000 0.00002 0.00002 1.89464 R38 3.56200 0.00000 0.00000 -0.00018 -0.00018 3.56181 R39 1.80826 -0.00000 0.00000 0.00000 0.00000 1.80826 R40 1.81763 0.00000 0.00000 0.00001 0.00001 1.81764 R41 1.80725 0.00000 0.00000 0.00001 0.00001 1.80726 R42 1.82661 -0.00000 0.00000 0.00000 0.00000 1.82661 R43 1.80876 -0.00000 0.00000 0.00000 0.00000 1.80876 R44 2.07801 0.00002 0.00000 0.00007 0.00007 2.07808 R45 3.34725 -0.00002 0.00000 -0.00023 -0.00023 3.34703 R46 3.34977 0.00003 0.00000 0.00018 0.00018 3.34995 R47 3.35154 0.00003 0.00000 0.00021 0.00021 3.35175 A1 2.10431 -0.00000 0.00000 0.00002 0.00002 2.10433 A2 2.08681 0.00000 0.00000 -0.00000 -0.00000 2.08681 A3 2.09201 -0.00000 0.00000 -0.00002 -0.00002 2.09199 A4 1.84719 0.00000 0.00000 0.00004 0.00004 1.84723 A5 1.88542 0.00000 0.00000 0.00000 0.00000 1.88542 A6 1.97779 -0.00000 0.00000 -0.00005 -0.00005 1.97774 A7 1.86740 0.00000 0.00000 0.00003 0.00003 1.86743 A8 1.96219 0.00000 0.00000 -0.00000 -0.00000 1.96218 A9 1.91846 -0.00000 0.00000 -0.00002 -0.00002 1.91845 A10 1.92749 0.00000 0.00000 0.00005 0.00005 1.92755 A11 1.93276 -0.00000 0.00000 0.00002 0.00002 1.93278 A12 1.88997 0.00000 0.00000 -0.00000 -0.00000 1.88997 A13 1.94772 0.00000 0.00000 0.00002 0.00002 1.94774 A14 1.86440 -0.00000 0.00000 -0.00008 -0.00008 1.86432 A15 1.89911 -0.00000 0.00000 -0.00002 -0.00002 1.89909 A16 1.87057 0.00000 0.00000 0.00002 0.00002 1.87059 A17 1.86807 -0.00000 0.00000 -0.00002 -0.00002 1.86805 A18 1.91865 -0.00000 0.00000 -0.00004 -0.00004 1.91861 A19 1.96450 0.00000 0.00000 0.00001 0.00001 1.96451 A20 1.89751 -0.00000 0.00000 -0.00001 -0.00001 1.89749 A21 1.94287 0.00000 0.00000 0.00004 0.00004 1.94291 A22 1.88040 -0.00000 0.00000 0.00001 0.00001 1.88040 A23 1.88147 -0.00000 0.00000 -0.00006 -0.00006 1.88141 A24 1.90071 -0.00000 0.00000 -0.00001 -0.00001 1.90070 A25 1.98119 0.00000 0.00000 0.00001 0.00001 1.98120 A26 1.89641 0.00000 0.00000 0.00003 0.00003 1.89644 A27 1.92188 0.00000 0.00000 0.00002 0.00002 1.92190 A28 1.91116 0.00000 0.00000 -0.00000 -0.00000 1.91115 A29 1.96184 -0.00000 0.00000 -0.00002 -0.00002 1.96182 A30 1.89198 0.00000 0.00000 0.00001 0.00001 1.89199 A31 1.90273 -0.00000 0.00000 0.00002 0.00002 1.90275 A32 1.92564 -0.00000 0.00000 -0.00001 -0.00001 1.92563 A33 1.87022 0.00000 0.00000 -0.00000 -0.00000 1.87022 A34 1.95196 0.00000 0.00000 0.00004 0.00004 1.95200 A35 1.92835 -0.00000 0.00000 -0.00005 -0.00005 1.92830 A36 1.89894 0.00000 0.00000 0.00001 0.00001 1.89894 A37 1.83793 0.00000 0.00000 0.00000 0.00000 1.83793 A38 1.93904 -0.00000 0.00000 -0.00005 -0.00005 1.93899 A39 1.90693 0.00000 0.00000 0.00005 0.00005 1.90698 A40 1.91683 -0.00000 0.00000 0.00000 0.00000 1.91683 A41 1.89947 -0.00000 0.00000 -0.00001 -0.00001 1.89945 A42 1.91794 0.00000 0.00000 0.00003 0.00003 1.91798 A43 1.94070 0.00000 0.00000 -0.00000 -0.00000 1.94069 A44 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A45 1.87790 0.00000 0.00000 -0.00001 -0.00001 1.87789 A46 1.88681 -0.00000 0.00000 -0.00001 -0.00001 1.88680 A47 1.95778 -0.00000 0.00000 0.00002 0.00003 1.95781 A48 1.89565 0.00000 0.00000 0.00001 0.00001 1.89566 A49 1.96682 0.00000 0.00000 -0.00002 -0.00002 1.96680 A50 1.89720 -0.00000 0.00000 -0.00002 -0.00002 1.89717 A51 1.85766 0.00000 0.00000 0.00002 0.00002 1.85768 A52 1.89712 0.00000 0.00000 0.00001 0.00001 1.89713 A53 1.91191 -0.00000 0.00000 -0.00026 -0.00026 1.91165 A54 1.93421 -0.00000 0.00000 0.00000 0.00000 1.93421 A55 1.88449 0.00000 0.00000 0.00022 0.00022 1.88471 A56 1.89586 0.00000 0.00000 0.00003 0.00003 1.89589 A57 1.93903 0.00000 0.00000 0.00001 0.00001 1.93904 A58 1.92341 -0.00000 0.00000 -0.00003 -0.00003 1.92337 A59 1.91438 -0.00000 0.00000 -0.00001 -0.00001 1.91436 A60 1.85947 -0.00000 0.00000 -0.00000 -0.00000 1.85946 A61 1.95129 0.00000 0.00000 0.00004 0.00004 1.95133 A62 1.89256 0.00000 0.00000 0.00002 0.00002 1.89258 A63 1.92041 -0.00000 0.00000 -0.00001 -0.00001 1.92040 A64 2.18943 -0.00000 0.00000 -0.00000 -0.00000 2.18943 A65 2.06122 -0.00000 0.00000 -0.00008 -0.00008 2.06115 A66 2.02778 0.00000 0.00000 0.00007 0.00007 2.02785 A67 2.13059 -0.00000 0.00000 -0.00012 -0.00012 2.13047 A68 2.08584 0.00000 0.00000 -0.00021 -0.00021 2.08563 A69 2.04061 -0.00000 0.00000 -0.00020 -0.00020 2.04041 A70 2.10694 0.00000 0.00000 -0.00013 -0.00013 2.10681 A71 2.11162 -0.00000 0.00000 -0.00016 -0.00016 2.11146 A72 2.05462 -0.00000 0.00000 -0.00019 -0.00019 2.05443 A73 1.99489 -0.00000 0.00000 -0.00003 -0.00003 1.99487 A74 2.01660 -0.00000 0.00000 0.00000 0.00000 2.01660 A75 1.85126 0.00002 0.00000 0.00006 0.00006 1.85132 A76 1.90258 -0.00000 0.00000 0.00003 0.00003 1.90262 A77 1.85453 -0.00000 0.00000 -0.00002 -0.00002 1.85451 A78 1.91005 -0.00000 0.00000 0.00003 0.00003 1.91008 A79 1.80467 0.00000 0.00000 -0.00001 -0.00001 1.80467 A80 1.89716 0.00000 0.00000 0.00003 0.00003 1.89719 A81 1.88446 0.00001 0.00000 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0.00000 0.00000 0.00223 0.00223 2.97332 D86 -1.23074 0.00000 0.00000 0.00221 0.00221 -1.22852 D87 0.89970 0.00000 0.00000 0.00227 0.00227 0.90197 D88 -3.09389 -0.00000 0.00000 -0.00003 -0.00003 -3.09392 D89 1.09422 0.00000 0.00000 0.00001 0.00001 1.09423 D90 -0.96828 -0.00000 0.00000 -0.00003 -0.00003 -0.96831 D91 1.03642 -0.00000 0.00000 -0.00002 -0.00002 1.03640 D92 -1.05866 0.00000 0.00000 0.00002 0.00002 -1.05864 D93 -3.12116 -0.00000 0.00000 -0.00002 -0.00002 -3.12118 D94 -1.01287 -0.00000 0.00000 -0.00002 -0.00002 -1.01290 D95 -3.10795 0.00000 0.00000 0.00002 0.00002 -3.10793 D96 1.11273 -0.00000 0.00000 -0.00002 -0.00002 1.11271 D97 -1.04095 -0.00000 0.00000 -0.00001 -0.00001 -1.04096 D98 1.08144 -0.00000 0.00000 -0.00002 -0.00002 1.08142 D99 -3.11769 -0.00000 0.00000 -0.00002 -0.00002 -3.11771 D100 3.07773 -0.00000 0.00000 -0.00004 -0.00004 3.07768 D101 -1.07725 -0.00000 0.00000 -0.00006 -0.00006 -1.07731 D102 0.97497 -0.00000 0.00000 -0.00006 -0.00006 0.97492 D103 -1.09486 -0.00000 0.00000 -0.00002 -0.00002 -1.09489 D104 1.03335 -0.00000 0.00000 -0.00004 -0.00004 1.03331 D105 3.08557 -0.00000 0.00000 -0.00004 -0.00004 3.08553 D106 0.98912 -0.00000 0.00000 -0.00005 -0.00005 0.98907 D107 3.11733 -0.00000 0.00000 -0.00007 -0.00007 3.11727 D108 -1.11363 -0.00000 0.00000 -0.00007 -0.00007 -1.11370 D109 0.69911 -0.00000 0.00000 -0.00100 -0.00100 0.69811 D110 -1.45712 -0.00000 0.00000 -0.00102 -0.00102 -1.45815 D111 2.80577 -0.00001 0.00000 -0.00103 -0.00103 2.80474 D112 1.12990 -0.00000 0.00000 0.00000 0.00000 1.12990 D113 -2.97954 -0.00000 0.00000 0.00001 0.00001 -2.97953 D114 -0.92475 -0.00000 0.00000 0.00001 0.00001 -0.92475 D115 -0.97354 0.00000 0.00000 0.00002 0.00002 -0.97352 D116 1.20021 0.00000 0.00000 0.00003 0.00003 1.20024 D117 -3.02819 0.00000 0.00000 0.00003 0.00003 -3.02817 D118 -3.04610 0.00000 0.00000 0.00004 0.00004 -3.04606 D119 -0.87235 0.00000 0.00000 0.00005 0.00005 -0.87230 D120 1.18244 0.00000 0.00000 0.00005 0.00005 1.18248 D121 -1.04342 0.00000 0.00000 0.00001 0.00001 -1.04341 D122 1.07023 0.00000 0.00000 -0.00000 -0.00000 1.07023 D123 -3.12087 -0.00000 0.00000 -0.00002 -0.00002 -3.12089 D124 -0.79409 -0.00000 0.00000 0.00008 0.00008 -0.79401 D125 -2.84945 -0.00000 0.00000 -0.00004 -0.00004 -2.84949 D126 1.28814 0.00000 0.00000 0.00012 0.00012 1.28826 D127 -2.92838 -0.00000 0.00000 0.00009 0.00009 -2.92829 D128 1.29945 -0.00000 0.00000 -0.00003 -0.00003 1.29942 D129 -0.84615 0.00000 0.00000 0.00013 0.00013 -0.84602 D130 1.27686 -0.00000 0.00000 0.00012 0.00012 1.27698 D131 -0.77850 -0.00000 0.00000 -0.00000 -0.00000 -0.77850 D132 -2.92409 0.00000 0.00000 0.00016 0.00016 -2.92394 D133 0.36149 -0.00000 0.00000 0.00011 0.00011 0.36161 D134 -2.88714 -0.00000 0.00000 0.00002 0.00002 -2.88711 D135 2.43418 -0.00000 0.00000 -0.00007 -0.00007 2.43410 D136 -0.81446 -0.00000 0.00000 -0.00016 -0.00016 -0.81462 D137 -1.74456 -0.00000 0.00000 0.00009 0.00009 -1.74447 D138 1.28999 -0.00000 0.00000 -0.00000 -0.00000 1.28999 D139 -2.34478 -0.00000 0.00000 -0.00370 -0.00370 -2.34848 D140 1.87517 -0.00000 0.00000 -0.00369 -0.00369 1.87148 D141 -0.20204 -0.00001 0.00000 -0.00387 -0.00387 -0.20591 D142 -0.52938 0.00000 0.00000 0.00015 0.00015 -0.52923 D143 -2.66840 0.00000 0.00000 0.00018 0.00018 -2.66823 D144 1.51070 -0.00000 0.00000 0.00013 0.00013 1.51083 D145 -2.84912 -0.00000 0.00000 -0.00010 -0.00010 -2.84921 D146 1.39976 -0.00000 0.00000 -0.00014 -0.00014 1.39962 D147 -0.73765 0.00001 0.00000 -0.00001 -0.00001 -0.73766 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004806 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-1.039270D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3282 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3248 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3349 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5445 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4601 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4777 -DE/DX = 0.0 ! ! R7 R(2,17) 1.2759 -DE/DX = 0.0 ! ! R8 R(3,7) 1.526 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4193 -DE/DX = 0.0 ! ! R10 R(3,23) 1.087 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0911 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5314 -DE/DX = 0.0 ! ! R13 R(4,9) 1.528 -DE/DX = 0.0 ! ! R14 R(4,11) 1.5288 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4562 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5395 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4134 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0917 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5422 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4085 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0932 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5333 -DE/DX = 0.0 ! ! R23 R(7,19) 1.415 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5299 -DE/DX = 0.0 ! ! R25 R(8,16) 1.4067 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0915 -DE/DX = 0.0 ! ! R27 R(9,10) 1.5171 -DE/DX = 0.0 ! ! R28 R(9,28) 1.0916 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4653 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3989 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0882 -DE/DX = 0.0 ! ! R32 R(11,21) 1.4076 -DE/DX = 0.0 ! ! R33 R(11,30) 1.0924 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0054 -DE/DX = 0.0 ! ! R35 R(13,32) 1.007 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0026 -DE/DX = 0.0 ! ! R37 R(14,34) 1.0026 -DE/DX = 0.0 ! ! R38 R(17,40) 1.8848 -DE/DX = 0.0 ! ! R39 R(18,35) 0.9569 -DE/DX = 0.0 ! ! R40 R(19,36) 0.9619 -DE/DX = 0.0 ! ! R41 R(20,37) 0.9564 -DE/DX = 0.0 ! ! R42 R(21,38) 0.9666 -DE/DX = 0.0 ! ! R43 R(22,39) 0.9572 -DE/DX = 0.0 ! ! R44 R(40,41) 1.0997 -DE/DX = 0.0 ! ! R45 R(41,42) 1.7712 -DE/DX = 0.0 ! ! R46 R(41,43) 1.7727 -DE/DX = 0.0 ! ! R47 R(41,44) 1.7737 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.5694 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.5652 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.8623 -DE/DX = 0.0 ! ! A4 A(11,2,15) 105.8384 -DE/DX = 0.0 ! ! A5 A(11,2,16) 108.0268 -DE/DX = 0.0 ! ! A6 A(11,2,17) 113.3163 -DE/DX = 0.0 ! ! A7 A(15,2,16) 106.9961 -DE/DX = 0.0 ! ! A8 A(15,2,17) 112.4248 -DE/DX = 0.0 ! ! A9 A(16,2,17) 109.9189 -DE/DX = 0.0 ! ! A10 A(7,3,22) 110.4403 -DE/DX = 0.0 ! ! A11 A(7,3,23) 110.7403 -DE/DX = 0.0 ! ! A12 A(7,3,24) 108.287 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.5973 -DE/DX = 0.0 ! ! A14 A(22,3,24) 106.8177 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.8098 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.1766 -DE/DX = 0.0 ! ! A17 A(5,4,11) 107.0314 -DE/DX = 0.0 ! ! A18 A(5,4,13) 109.9284 -DE/DX = 0.0 ! ! A19 A(9,4,11) 112.5584 -DE/DX = 0.0 ! ! A20 A(9,4,13) 108.7184 -DE/DX = 0.0 ! ! A21 A(11,4,13) 111.3205 -DE/DX = 0.0 ! ! A22 A(4,5,6) 107.7392 -DE/DX = 0.0 ! ! A23 A(4,5,18) 107.7968 -DE/DX = 0.0 ! ! A24 A(4,5,25) 108.9021 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.5146 -DE/DX = 0.0 ! ! A26 A(6,5,25) 108.6579 -DE/DX = 0.0 ! ! A27 A(18,5,25) 110.1167 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.5011 -DE/DX = 0.0 ! ! A29 A(5,6,15) 112.4042 -DE/DX = 0.0 ! ! A30 A(5,6,26) 108.403 -DE/DX = 0.0 ! ! A31 A(7,6,15) 109.0197 -DE/DX = 0.0 ! ! A32 A(7,6,26) 110.3304 -DE/DX = 0.0 ! ! A33 A(15,6,26) 107.1555 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.8412 -DE/DX = 0.0 ! ! A35 A(3,7,8) 110.4836 -DE/DX = 0.0 ! ! A36 A(3,7,19) 108.8015 -DE/DX = 0.0 ! ! A37 A(6,7,8) 105.3055 -DE/DX = 0.0 ! ! A38 A(6,7,19) 111.0962 -DE/DX = 0.0 ! ! A39 A(8,7,19) 109.2618 -DE/DX = 0.0 ! ! A40 A(7,8,9) 109.8264 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.8305 -DE/DX = 0.0 ! ! A42 A(7,8,27) 109.8919 -DE/DX = 0.0 ! ! A43 A(9,8,16) 111.1934 -DE/DX = 0.0 ! ! A44 A(9,8,27) 109.469 -DE/DX = 0.0 ! ! A45 A(16,8,27) 107.5952 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.1055 -DE/DX = 0.0 ! ! A47 A(4,9,10) 112.1741 -DE/DX = 0.0 ! ! A48 A(4,9,28) 108.6132 -DE/DX = 0.0 ! ! A49 A(8,9,10) 112.6891 -DE/DX = 0.0 ! ! A50 A(8,9,28) 108.7 -DE/DX = 0.0 ! ! A51 A(10,9,28) 106.4374 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.6974 -DE/DX = 0.0 ! ! A53 A(9,10,20) 109.5292 -DE/DX = 0.0 ! ! A54 A(9,10,29) 110.8223 -DE/DX = 0.0 ! ! A55 A(12,10,20) 107.9861 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.6264 -DE/DX = 0.0 ! ! A57 A(20,10,29) 111.0989 -DE/DX = 0.0 ! ! A58 A(2,11,4) 110.2011 -DE/DX = 0.0 ! ! A59 A(2,11,21) 109.6848 -DE/DX = 0.0 ! ! A60 A(2,11,30) 106.5394 -DE/DX = 0.0 ! ! A61 A(4,11,21) 111.8028 -DE/DX = 0.0 ! ! A62 A(4,11,30) 108.437 -DE/DX = 0.0 ! ! A63 A(21,11,30) 110.0307 -DE/DX = 0.0 ! ! A64 A(1,12,10) 125.4451 -DE/DX = 0.0 ! ! A65 A(1,12,31) 118.095 -DE/DX = 0.0 ! ! A66 A(10,12,31) 116.1874 -DE/DX = 0.0 ! ! A67 A(1,13,4) 122.0667 -DE/DX = 0.0 ! ! A68 A(1,13,32) 119.4979 -DE/DX = 0.0 ! ! A69 A(4,13,32) 116.9071 -DE/DX = 0.0 ! ! A70 A(1,14,33) 120.7111 -DE/DX = 0.0 ! ! A71 A(1,14,34) 120.9778 -DE/DX = 0.0 ! ! A72 A(33,14,34) 117.7103 -DE/DX = 0.0 ! ! A73 A(2,15,6) 114.2975 -DE/DX = 0.0 ! ! A74 A(2,16,8) 115.5428 -DE/DX = 0.0 ! ! A75 A(2,17,40) 106.0729 -DE/DX = 0.0 ! ! A76 A(5,18,35) 109.0118 -DE/DX = 0.0 ! ! A77 A(7,19,36) 106.2555 -DE/DX = 0.0 ! ! A78 A(10,20,37) 109.4394 -DE/DX = 0.0 ! ! A79 A(11,21,38) 103.3998 -DE/DX = 0.0 ! ! A80 A(3,22,39) 108.7009 -DE/DX = 0.0 ! ! A81 A(40,41,42) 107.982 -DE/DX = 0.0 ! ! A82 A(40,41,43) 108.1761 -DE/DX = 0.0 ! ! A83 A(40,41,44) 109.6132 -DE/DX = 0.0 ! ! A84 A(42,41,43) 110.4626 -DE/DX = 0.0 ! ! A85 A(42,41,44) 110.2724 -DE/DX = 0.0 ! ! A86 A(43,41,44) 110.2752 -DE/DX = 0.0 ! ! A87 L(17,40,41,3,-1) 186.5731 -DE/DX = 0.0 ! ! A88 L(17,40,41,3,-2) 173.2243 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -2.2271 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -175.9831 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 178.4231 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 4.6671 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 10.4631 -DE/DX = 0.0 ! ! D6 D(12,1,13,32) 175.923 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -170.189 -DE/DX = 0.0 ! ! D8 D(14,1,13,32) -4.7291 -DE/DX = 0.0 ! ! D9 D(12,1,14,33) 178.1304 -DE/DX = 0.0 ! ! D10 D(12,1,14,34) 7.2204 -DE/DX = 0.0 ! ! D11 D(13,1,14,33) -1.224 -DE/DX = 0.0 ! ! D12 D(13,1,14,34) -172.1341 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -61.3631 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 175.1356 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 56.0758 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 52.9581 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -70.5432 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 170.397 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 174.9908 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 51.4895 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -67.5703 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 59.6757 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -55.3533 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -176.1191 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -58.8361 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 54.7166 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 177.0629 -DE/DX = 0.0 ! ! D28 D(11,2,17,40) 160.9931 -DE/DX = 0.0 ! ! D29 D(15,2,17,40) 41.0345 -DE/DX = 0.0 ! ! D30 D(16,2,17,40) -78.0357 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 69.7869 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) -173.2577 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -53.3118 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -54.3494 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 62.606 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) -177.4482 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) -173.5749 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -56.6195 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 63.3264 -DE/DX = 0.0 ! ! D40 D(7,3,22,39) -91.2142 -DE/DX = 0.0 ! ! D41 D(23,3,22,39) 32.428 -DE/DX = 0.0 ! ! D42 D(24,3,22,39) 151.239 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 63.3269 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -173.8095 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -54.3555 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -57.6464 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 65.2171 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -175.3288 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -178.6801 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -55.8166 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 63.6374 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -63.3865 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 171.7592 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 54.3917 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 54.0247 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -70.8297 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 171.8028 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 177.8354 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 52.9811 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -64.3864 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 62.9896 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -174.75 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -53.2681 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -54.5076 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 67.7528 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -170.7652 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -176.8629 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -54.6025 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 66.8794 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -152.657 -DE/DX = 0.0 ! ! D71 D(5,4,13,32) 41.5273 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -35.6229 -DE/DX = 0.0 ! ! D73 D(9,4,13,32) 158.5614 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 88.9222 -DE/DX = 0.0 ! ! D75 D(11,4,13,32) -76.8935 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -64.5998 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.729 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 174.9846 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 176.1154 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -62.5559 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 55.6998 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 53.2405 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.5692 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -67.1751 -DE/DX = 0.0 ! ! D85 D(4,5,18,35) 170.3588 -DE/DX = 0.0 ! ! D86 D(6,5,18,35) -70.3893 -DE/DX = 0.0 ! ! D87 D(25,5,18,35) 51.6789 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -177.2685 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 62.6949 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -55.4801 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 59.3811 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -60.6555 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) -178.8304 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -58.0348 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -178.0714 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 63.7537 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -59.6427 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 61.9609 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -178.6315 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 176.3383 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -61.7251 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 55.8585 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -62.7323 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 59.2043 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 176.7879 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 56.6696 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) 178.6062 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -63.8102 -DE/DX = 0.0 ! ! D109 D(3,7,19,36) 39.9988 -DE/DX = 0.0 ! ! D110 D(6,7,19,36) -83.5456 -DE/DX = 0.0 ! ! D111 D(8,7,19,36) 160.6998 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 64.7383 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -170.7144 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -52.9841 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -55.7786 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 68.7686 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -173.5011 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -174.5262 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -49.9789 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 67.7514 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -59.7829 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 61.3199 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -178.8136 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -45.4934 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -163.2637 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 73.8117 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -167.7786 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 74.4512 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -48.4734 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 73.1657 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -44.6046 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -167.5292 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 20.7186 -DE/DX = 0.0 ! ! D134 D(9,10,12,31) -165.4194 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 139.4639 -DE/DX = 0.0 ! ! D136 D(20,10,12,31) -46.6741 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -99.951 -DE/DX = 0.0 ! ! D138 D(29,10,12,31) 73.911 -DE/DX = 0.0 ! ! D139 D(9,10,20,37) -134.558 -DE/DX = 0.0 ! ! D140 D(12,10,20,37) 107.2281 -DE/DX = 0.0 ! ! D141 D(29,10,20,37) -11.7976 -DE/DX = 0.0 ! ! D142 D(2,11,21,38) -30.3229 -DE/DX = 0.0 ! ! D143 D(4,11,21,38) -152.8783 -DE/DX = 0.0 ! ! D144 D(30,11,21,38) 86.5644 -DE/DX = 0.0 ! ! D145 D(2,17,41,42) -163.2479 -DE/DX = 0.0 ! ! D146 D(2,17,41,43) 80.1921 -DE/DX = 0.0 ! ! D147 D(2,17,41,44) -42.2647 -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 0.831552D+01 0.211359D+02 0.705019D+02 x -0.646628D+01 -0.164356D+02 -0.548234D+02 y -0.242039D+01 -0.615201D+01 -0.205209D+02 z 0.463431D+01 0.117792D+02 0.392913D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.270398D+03 0.400689D+02 0.445827D+02 aniso 0.202202D+02 0.299633D+01 0.333387D+01 xx 0.280685D+03 0.415932D+02 0.462787D+02 yx 0.602462D+01 0.892756D+00 0.993325D+00 yy 0.267140D+03 0.395860D+02 0.440454D+02 zx -0.381838D+01 -0.565825D+00 -0.629565D+00 zy 0.158038D+01 0.234188D+00 0.260569D+00 zz 0.263370D+03 0.390275D+02 0.434239D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -2.55819322 0.95914252 5.32663634 6 -1.58375735 1.33175875 -3.29168602 6 3.65078350 -2.47606707 -4.79011362 6 -0.35526698 1.37416742 1.31040674 6 2.26758902 2.34847373 0.57116533 6 2.82020552 1.43921203 -2.13647838 6 2.97980022 -1.47049702 -2.17208332 6 0.35013809 -2.39053518 -1.37566187 6 -0.22247731 -1.51035131 1.31801225 6 -2.60117994 -2.70012818 2.38806732 6 -2.21928985 2.39267250 -0.64790805 7 -3.29961471 -1.35724186 4.70662740 7 -0.99606453 2.23542853 3.84418973 7 -3.37827185 1.99513357 7.47545961 8 0.96111286 2.22716824 -3.87049611 8 -1.44524702 -1.45047125 -3.09596682 8 -3.18551945 1.95763602 -4.98155516 8 2.25067208 5.00785897 0.81963894 8 4.79288814 -2.35657997 -0.41787956 8 -2.12175559 -5.22210265 3.01900354 8 -4.73438827 1.79355713 -0.02287359 8 6.19067885 -1.87039596 -5.40336871 1 2.34107622 -1.76093288 -6.20163231 1 3.52202705 -4.53347452 -4.74550632 1 3.66880656 1.52601959 1.84238741 1 4.61269718 2.26387493 -2.74825694 1 0.27286795 -4.45014015 -1.45696415 1 1.32675561 -2.09487653 2.54823394 1 -4.15658828 -2.55444541 1.05082392 1 -1.98853425 4.44077567 -0.76550428 1 -4.57611854 -2.21655639 5.82096099 1 -0.54285848 4.03050298 4.28429662 1 -2.80126342 3.72209640 7.99921406 1 -4.38053302 0.98400131 8.72552606 1 3.94117132 5.62626385 0.64766590 1 6.40280401 -2.25653042 -1.25570153 1 -3.47063452 -6.26069105 2.41237823 1 -5.57463041 1.75003497 -1.64416807 1 6.21536086 -0.28242367 -6.26900926 1 -1.55142628 1.48713515 -8.11144245 6 -0.90954726 1.14227287 -10.05751320 17 -2.86731718 2.90891362 -12.11911931 17 -1.20010237 -2.13469813 -10.68840166 17 2.28379206 2.10825081 -10.37738828 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831552D+01 0.211359D+02 0.705019D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.831552D+01 0.211359D+02 0.705019D+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 0.270398D+03 0.400689D+02 0.445827D+02 aniso 0.202202D+02 0.299633D+01 0.333387D+01 xx 0.264868D+03 0.392494D+02 0.436708D+02 yx 0.240161D+01 0.355882D+00 0.395973D+00 yy 0.266643D+03 0.395125D+02 0.439636D+02 zx -0.794695D+01 -0.117762D+01 -0.131028D+01 zy -0.138317D+01 -0.204965D+00 -0.228054D+00 zz 0.279684D+03 0.414448D+02 0.461136D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-108-13-1\Freq\RwB97XD\def2TZVPP\C12H18Cl3N3O8\RZEPA\18-No v-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2 TZVPP Freq\\TETXHB\\0,1\C,-3.0937563357,-0.1437486046,0.665951514\C,0. 7394229588,1.2952132928,-1.4173516574\C,3.3433221157,-0.7819743216,-0. 2917730282\C,-0.7599170904,0.5131039749,0.4519263119\C,0.3183710581,0. 9127732985,1.4632782586\C,1.6813727176,0.832336733,0.7521023438\C,1.97 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 5 days 15 hours 20 minutes 3.8 seconds. Elapsed time: 0 days 8 hours 27 minutes 33.2 seconds. File lengths (MBytes): RWF= 4122 Int= 0 D2E= 0 Chk= 105 Scr= 1 Normal termination of Gaussian 16 at Mon Nov 18 08:08:46 2019.