Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10037039/Gau-979862.inp" -scrdir="/home/rzepa/ax3-run/10037039/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 979867. 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 11-Jul-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.188510.ax4-login/rwf --------------------------------------------------------- # wB97XD/Def2tzvpp scrf(cpcm,solvent=chloroform) opt freq --------------------------------------------------------- 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 -4.7118 -0.6632 -2.0333 C -5.0527 -3.5087 1.5655 C -3.9007 -6.6417 0.537 C -5.3011 -2.6911 -0.7627 C -6.1987 -3.8682 -1.0995 C -5.8255 -5.0234 -0.1374 C -4.3203 -5.5114 -0.3868 C -3.497 -4.2518 -0.0683 C -3.8479 -3.0689 -1.0358 C -2.8843 -1.9362 -0.942 C -5.449 -2.3177 0.7409 N -3.4047 -0.7735 -1.6756 N -5.6243 -1.5259 -1.621 N -4.751 -0.67552 -3.50273 O -5.8892 -4.6276 1.2469 O -3.6623 -3.875 1.2961 O -5.1083 -3.296 2.9089 O -7.5976 -3.5063 -0.8838 O -4.1892 -5.8101 -1.7512 O -1.6282 -2.3273 -1.5345 O -4.6709 -1.1864 1.1432 O -4.6531 -7.8122 0.2084 H -4.18669 -6.35609 1.52773 H -2.87619 -6.85873 0.3175 H -6.06929 -4.15453 -2.12232 H -6.53495 -5.79923 -0.33655 H -2.46519 -4.48753 -0.22547 H -3.75065 -3.37028 -2.05786 H -2.74649 -1.68174 0.08813 H -6.47168 -2.04324 0.89484 H -3.26145 -0.00859 -1.04759 H -5.96252 -1.93855 -2.46677 H -5.69841 -0.59183 -3.81161 H -4.21594 0.09146 -3.8569 H -8.15776 -4.25928 -1.08591 H -4.27886 -5.0043 -2.26524 H -0.98848 -1.62002 -1.42441 H -4.30858 -8.56218 0.69874 H -4.21703 -3.24022 3.26121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3596 estimate D2E/DX2 ! ! R2 R(1,13) 1.3217 estimate D2E/DX2 ! ! R3 R(1,14) 1.47 estimate D2E/DX2 ! ! R4 R(2,11) 1.5018 estimate D2E/DX2 ! ! R5 R(2,15) 1.4329 estimate D2E/DX2 ! ! R6 R(2,16) 1.4629 estimate D2E/DX2 ! ! R7 R(2,17) 1.3613 estimate D2E/DX2 ! ! R8 R(3,7) 1.5189 estimate D2E/DX2 ! ! R9 R(3,22) 1.4297 estimate D2E/DX2 ! ! R10 R(3,23) 1.07 estimate D2E/DX2 ! ! R11 R(3,24) 1.07 estimate D2E/DX2 ! ! R12 R(4,5) 1.5181 estimate D2E/DX2 ! ! R13 R(4,9) 1.5261 estimate D2E/DX2 ! ! R14 R(4,11) 1.5563 estimate D2E/DX2 ! ! R15 R(4,13) 1.4828 estimate D2E/DX2 ! ! R16 R(5,6) 1.549 estimate D2E/DX2 ! ! R17 R(5,18) 1.461 estimate D2E/DX2 ! ! R18 R(5,25) 1.07 estimate D2E/DX2 ! ! R19 R(6,7) 1.6019 estimate D2E/DX2 ! ! R20 R(6,15) 1.4412 estimate D2E/DX2 ! ! R21 R(6,26) 1.07 estimate D2E/DX2 ! ! R22 R(7,8) 1.5381 estimate D2E/DX2 ! ! R23 R(7,19) 1.4029 estimate D2E/DX2 ! ! R24 R(8,9) 1.5679 estimate D2E/DX2 ! ! R25 R(8,16) 1.4251 estimate D2E/DX2 ! ! R26 R(8,27) 1.07 estimate D2E/DX2 ! ! R27 R(9,10) 1.4901 estimate D2E/DX2 ! ! R28 R(9,28) 1.07 estimate D2E/DX2 ! ! R29 R(10,12) 1.47 estimate D2E/DX2 ! ! R30 R(10,20) 1.4428 estimate D2E/DX2 ! ! R31 R(10,29) 1.07 estimate D2E/DX2 ! ! R32 R(11,21) 1.4308 estimate D2E/DX2 ! ! R33 R(11,30) 1.07 estimate D2E/DX2 ! ! R34 R(12,31) 1.0 estimate D2E/DX2 ! ! R35 R(13,32) 1.0 estimate D2E/DX2 ! ! R36 R(14,33) 1.0 estimate D2E/DX2 ! ! R37 R(14,34) 1.0 estimate D2E/DX2 ! ! R38 R(17,39) 0.96 estimate D2E/DX2 ! ! R39 R(18,35) 0.96 estimate D2E/DX2 ! ! R40 R(19,36) 0.96 estimate D2E/DX2 ! ! R41 R(20,37) 0.96 estimate D2E/DX2 ! ! R42 R(22,38) 0.96 estimate D2E/DX2 ! ! A1 A(12,1,13) 121.9175 estimate D2E/DX2 ! ! A2 A(12,1,14) 106.7347 estimate D2E/DX2 ! ! A3 A(13,1,14) 106.7347 estimate D2E/DX2 ! ! A4 A(11,2,15) 110.0673 estimate D2E/DX2 ! ! A5 A(11,2,16) 110.3813 estimate D2E/DX2 ! ! A6 A(11,2,17) 114.0269 estimate D2E/DX2 ! ! A7 A(15,2,16) 108.5656 estimate D2E/DX2 ! ! A8 A(15,2,17) 108.5176 estimate D2E/DX2 ! ! A9 A(16,2,17) 105.0516 estimate D2E/DX2 ! ! A10 A(7,3,22) 108.9089 estimate D2E/DX2 ! ! A11 A(7,3,23) 106.8984 estimate D2E/DX2 ! ! A12 A(7,3,24) 106.8984 estimate D2E/DX2 ! ! A13 A(22,3,23) 106.8984 estimate D2E/DX2 ! ! A14 A(22,3,24) 106.8984 estimate D2E/DX2 ! ! A15 A(23,3,24) 120.0 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.351 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.1318 estimate D2E/DX2 ! ! A18 A(5,4,13) 110.6091 estimate D2E/DX2 ! ! A19 A(9,4,11) 108.8306 estimate D2E/DX2 ! ! A20 A(9,4,13) 107.3668 estimate D2E/DX2 ! ! A21 A(11,4,13) 110.4855 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.3375 estimate D2E/DX2 ! ! A23 A(4,5,18) 109.9571 estimate D2E/DX2 ! ! A24 A(4,5,25) 110.3681 estimate D2E/DX2 ! ! A25 A(6,5,18) 108.8886 estimate D2E/DX2 ! ! A26 A(6,5,25) 111.4089 estimate D2E/DX2 ! ! A27 A(18,5,25) 108.8579 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.9089 estimate D2E/DX2 ! ! A29 A(5,6,15) 112.4038 estimate D2E/DX2 ! ! A30 A(5,6,26) 105.3904 estimate D2E/DX2 ! ! A31 A(7,6,15) 105.947 estimate D2E/DX2 ! ! A32 A(7,6,26) 111.9108 estimate D2E/DX2 ! ! A33 A(15,6,26) 110.4016 estimate D2E/DX2 ! ! A34 A(3,7,6) 113.0537 estimate D2E/DX2 ! ! A35 A(3,7,8) 109.6087 estimate D2E/DX2 ! ! A36 A(3,7,19) 114.0333 estimate D2E/DX2 ! ! A37 A(6,7,8) 102.7819 estimate D2E/DX2 ! ! A38 A(6,7,19) 107.7043 estimate D2E/DX2 ! ! A39 A(8,7,19) 109.0103 estimate D2E/DX2 ! ! A40 A(7,8,9) 111.7311 estimate D2E/DX2 ! ! A41 A(7,8,16) 110.6518 estimate D2E/DX2 ! ! A42 A(7,8,27) 107.7775 estimate D2E/DX2 ! ! A43 A(9,8,16) 111.4285 estimate D2E/DX2 ! ! A44 A(9,8,27) 106.9406 estimate D2E/DX2 ! ! A45 A(16,8,27) 108.1035 estimate D2E/DX2 ! ! A46 A(4,9,8) 106.8245 estimate D2E/DX2 ! ! A47 A(4,9,10) 114.6028 estimate D2E/DX2 ! ! A48 A(4,9,28) 109.0991 estimate D2E/DX2 ! ! A49 A(8,9,10) 112.9495 estimate D2E/DX2 ! ! A50 A(8,9,28) 110.8896 estimate D2E/DX2 ! ! A51 A(10,9,28) 102.4428 estimate D2E/DX2 ! ! A52 A(9,10,12) 109.9322 estimate D2E/DX2 ! ! A53 A(9,10,20) 109.3342 estimate D2E/DX2 ! ! A54 A(9,10,29) 108.9456 estimate D2E/DX2 ! ! A55 A(12,10,20) 108.5216 estimate D2E/DX2 ! ! A56 A(12,10,29) 109.752 estimate D2E/DX2 ! ! A57 A(20,10,29) 110.3454 estimate D2E/DX2 ! ! A58 A(2,11,4) 108.368 estimate D2E/DX2 ! ! A59 A(2,11,21) 109.2174 estimate D2E/DX2 ! ! A60 A(2,11,30) 112.1248 estimate D2E/DX2 ! ! A61 A(4,11,21) 114.1846 estimate D2E/DX2 ! ! A62 A(4,11,30) 106.9401 estimate D2E/DX2 ! ! A63 A(21,11,30) 106.0522 estimate D2E/DX2 ! ! A64 A(1,12,10) 122.3979 estimate D2E/DX2 ! ! A65 A(1,12,31) 103.9388 estimate D2E/DX2 ! ! A66 A(10,12,31) 103.9388 estimate D2E/DX2 ! ! A67 A(1,13,4) 122.8867 estimate D2E/DX2 ! ! A68 A(1,13,32) 103.8283 estimate D2E/DX2 ! ! A69 A(4,13,32) 103.8283 estimate D2E/DX2 ! ! A70 A(1,14,33) 109.4712 estimate D2E/DX2 ! ! A71 A(1,14,34) 109.4712 estimate D2E/DX2 ! ! A72 A(33,14,34) 109.4712 estimate D2E/DX2 ! ! A73 A(2,15,6) 113.7173 estimate D2E/DX2 ! ! A74 A(2,16,8) 110.6568 estimate D2E/DX2 ! ! A75 A(2,17,39) 109.4712 estimate D2E/DX2 ! ! A76 A(5,18,35) 109.4712 estimate D2E/DX2 ! ! A77 A(7,19,36) 109.4712 estimate D2E/DX2 ! ! A78 A(10,20,37) 109.4712 estimate D2E/DX2 ! ! A79 A(3,22,38) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,12,10) 7.3426 estimate D2E/DX2 ! ! D2 D(13,1,12,31) -109.4936 estimate D2E/DX2 ! ! D3 D(14,1,12,10) -115.444 estimate D2E/DX2 ! ! D4 D(14,1,12,31) 127.7198 estimate D2E/DX2 ! ! D5 D(12,1,13,4) -1.1787 estimate D2E/DX2 ! ! D6 D(12,1,13,32) -118.0688 estimate D2E/DX2 ! ! D7 D(14,1,13,4) 121.6079 estimate D2E/DX2 ! ! D8 D(14,1,13,32) 4.7178 estimate D2E/DX2 ! ! D9 D(12,1,14,33) -179.7409 estimate D2E/DX2 ! ! D10 D(12,1,14,34) -59.7409 estimate D2E/DX2 ! ! D11 D(13,1,14,33) 48.4309 estimate D2E/DX2 ! ! D12 D(13,1,14,34) 168.4309 estimate D2E/DX2 ! ! D13 D(15,2,11,4) -59.3226 estimate D2E/DX2 ! ! D14 D(15,2,11,21) 175.7258 estimate D2E/DX2 ! ! D15 D(15,2,11,30) 58.4789 estimate D2E/DX2 ! ! D16 D(16,2,11,4) 60.5006 estimate D2E/DX2 ! ! D17 D(16,2,11,21) -64.4509 estimate D2E/DX2 ! ! D18 D(16,2,11,30) 178.3022 estimate D2E/DX2 ! ! D19 D(17,2,11,4) 178.4658 estimate D2E/DX2 ! ! D20 D(17,2,11,21) 53.5142 estimate D2E/DX2 ! ! D21 D(17,2,11,30) -63.7326 estimate D2E/DX2 ! ! D22 D(11,2,15,6) 59.5399 estimate D2E/DX2 ! ! D23 D(16,2,15,6) -61.379 estimate D2E/DX2 ! ! D24 D(17,2,15,6) -175.0445 estimate D2E/DX2 ! ! D25 D(11,2,16,8) -62.2615 estimate D2E/DX2 ! ! D26 D(15,2,16,8) 58.4634 estimate D2E/DX2 ! ! D27 D(17,2,16,8) 174.3922 estimate D2E/DX2 ! ! D28 D(11,2,17,39) -107.9011 estimate D2E/DX2 ! ! D29 D(15,2,17,39) 129.0402 estimate D2E/DX2 ! ! D30 D(16,2,17,39) 13.0783 estimate D2E/DX2 ! ! D31 D(22,3,7,6) 67.28 estimate D2E/DX2 ! ! D32 D(22,3,7,8) -178.7122 estimate D2E/DX2 ! ! D33 D(22,3,7,19) -56.2001 estimate D2E/DX2 ! ! D34 D(23,3,7,6) -47.8824 estimate D2E/DX2 ! ! D35 D(23,3,7,8) 66.1254 estimate D2E/DX2 ! ! D36 D(23,3,7,19) -171.3625 estimate D2E/DX2 ! ! D37 D(24,3,7,6) -177.5576 estimate D2E/DX2 ! ! D38 D(24,3,7,8) -63.5497 estimate D2E/DX2 ! ! D39 D(24,3,7,19) 58.9623 estimate D2E/DX2 ! ! D40 D(7,3,22,38) 171.9456 estimate D2E/DX2 ! ! D41 D(23,3,22,38) -72.892 estimate D2E/DX2 ! ! D42 D(24,3,22,38) 56.7832 estimate D2E/DX2 ! ! D43 D(9,4,5,6) 63.5166 estimate D2E/DX2 ! ! D44 D(9,4,5,18) -178.1783 estimate D2E/DX2 ! ! D45 D(9,4,5,25) -58.071 estimate D2E/DX2 ! ! D46 D(11,4,5,6) -56.0279 estimate D2E/DX2 ! ! D47 D(11,4,5,18) 62.2772 estimate D2E/DX2 ! ! D48 D(11,4,5,25) -177.6155 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -178.4453 estimate D2E/DX2 ! ! D50 D(13,4,5,18) -60.1402 estimate D2E/DX2 ! ! D51 D(13,4,5,25) 59.9671 estimate D2E/DX2 ! ! D52 D(5,4,9,8) -62.883 estimate D2E/DX2 ! ! D53 D(5,4,9,10) 171.2086 estimate D2E/DX2 ! ! D54 D(5,4,9,28) 57.0454 estimate D2E/DX2 ! ! D55 D(11,4,9,8) 57.4606 estimate D2E/DX2 ! ! D56 D(11,4,9,10) -68.4478 estimate D2E/DX2 ! ! D57 D(11,4,9,28) 177.389 estimate D2E/DX2 ! ! D58 D(13,4,9,8) 177.0694 estimate D2E/DX2 ! ! D59 D(13,4,9,10) 51.161 estimate D2E/DX2 ! ! D60 D(13,4,9,28) -63.0022 estimate D2E/DX2 ! ! D61 D(5,4,11,2) 60.0012 estimate D2E/DX2 ! ! D62 D(5,4,11,21) -178.0401 estimate D2E/DX2 ! ! D63 D(5,4,11,30) -61.0617 estimate D2E/DX2 ! ! D64 D(9,4,11,2) -59.859 estimate D2E/DX2 ! ! D65 D(9,4,11,21) 62.0997 estimate D2E/DX2 ! ! D66 D(9,4,11,30) 179.0781 estimate D2E/DX2 ! ! D67 D(13,4,11,2) -177.5085 estimate D2E/DX2 ! ! D68 D(13,4,11,21) -55.5498 estimate D2E/DX2 ! ! D69 D(13,4,11,30) 61.4286 estimate D2E/DX2 ! ! D70 D(5,4,13,1) -146.3065 estimate D2E/DX2 ! ! D71 D(5,4,13,32) -29.4164 estimate D2E/DX2 ! ! D72 D(9,4,13,1) -27.0626 estimate D2E/DX2 ! ! D73 D(9,4,13,32) 89.8275 estimate D2E/DX2 ! ! D74 D(11,4,13,1) 91.483 estimate D2E/DX2 ! ! D75 D(11,4,13,32) -151.6268 estimate D2E/DX2 ! ! D76 D(4,5,6,7) -63.9801 estimate D2E/DX2 ! ! D77 D(4,5,6,15) 54.4198 estimate D2E/DX2 ! ! D78 D(4,5,6,26) 174.722 estimate D2E/DX2 ! ! D79 D(18,5,6,7) 177.0252 estimate D2E/DX2 ! ! D80 D(18,5,6,15) -64.5748 estimate D2E/DX2 ! ! D81 D(18,5,6,26) 55.7273 estimate D2E/DX2 ! ! D82 D(25,5,6,7) 56.9532 estimate D2E/DX2 ! ! D83 D(25,5,6,15) 175.3531 estimate D2E/DX2 ! ! D84 D(25,5,6,26) -64.3447 estimate D2E/DX2 ! ! D85 D(4,5,18,35) -179.145 estimate D2E/DX2 ! ! D86 D(6,5,18,35) -61.8014 estimate D2E/DX2 ! ! D87 D(25,5,18,35) 59.8363 estimate D2E/DX2 ! ! D88 D(5,6,7,3) 179.754 estimate D2E/DX2 ! ! D89 D(5,6,7,8) 61.6848 estimate D2E/DX2 ! ! D90 D(5,6,7,19) -53.342 estimate D2E/DX2 ! ! D91 D(15,6,7,3) 57.5121 estimate D2E/DX2 ! ! D92 D(15,6,7,8) -60.5571 estimate D2E/DX2 ! ! D93 D(15,6,7,19) -175.5838 estimate D2E/DX2 ! ! D94 D(26,6,7,3) -62.8663 estimate D2E/DX2 ! ! D95 D(26,6,7,8) 179.0645 estimate D2E/DX2 ! ! D96 D(26,6,7,19) 64.0377 estimate D2E/DX2 ! ! D97 D(5,6,15,2) -57.3308 estimate D2E/DX2 ! ! D98 D(7,6,15,2) 63.9523 estimate D2E/DX2 ! ! D99 D(26,6,15,2) -174.6921 estimate D2E/DX2 ! ! D100 D(3,7,8,9) 177.578 estimate D2E/DX2 ! ! D101 D(3,7,8,16) -57.6352 estimate D2E/DX2 ! ! D102 D(3,7,8,27) 60.3715 estimate D2E/DX2 ! ! D103 D(6,7,8,9) -61.9521 estimate D2E/DX2 ! ! D104 D(6,7,8,16) 62.8347 estimate D2E/DX2 ! ! D105 D(6,7,8,27) -179.1586 estimate D2E/DX2 ! ! D106 D(19,7,8,9) 52.126 estimate D2E/DX2 ! ! D107 D(19,7,8,16) 176.9128 estimate D2E/DX2 ! ! D108 D(19,7,8,27) -65.0805 estimate D2E/DX2 ! ! D109 D(3,7,19,36) -167.4027 estimate D2E/DX2 ! ! D110 D(6,7,19,36) 66.2677 estimate D2E/DX2 ! ! D111 D(8,7,19,36) -44.5637 estimate D2E/DX2 ! ! D112 D(7,8,9,4) 64.9087 estimate D2E/DX2 ! ! D113 D(7,8,9,10) -168.195 estimate D2E/DX2 ! ! D114 D(7,8,9,28) -53.8611 estimate D2E/DX2 ! ! D115 D(16,8,9,4) -59.4446 estimate D2E/DX2 ! ! D116 D(16,8,9,10) 67.4517 estimate D2E/DX2 ! ! D117 D(16,8,9,28) -178.2144 estimate D2E/DX2 ! ! D118 D(27,8,9,4) -177.3814 estimate D2E/DX2 ! ! D119 D(27,8,9,10) -50.4851 estimate D2E/DX2 ! ! D120 D(27,8,9,28) 63.8488 estimate D2E/DX2 ! ! D121 D(7,8,16,2) -63.5519 estimate D2E/DX2 ! ! D122 D(9,8,16,2) 61.4067 estimate D2E/DX2 ! ! D123 D(27,8,16,2) 178.6407 estimate D2E/DX2 ! ! D124 D(4,9,10,12) -46.7625 estimate D2E/DX2 ! ! D125 D(4,9,10,20) -165.7968 estimate D2E/DX2 ! ! D126 D(4,9,10,29) 73.5392 estimate D2E/DX2 ! ! D127 D(8,9,10,12) -169.4184 estimate D2E/DX2 ! ! D128 D(8,9,10,20) 71.5472 estimate D2E/DX2 ! ! D129 D(8,9,10,29) -49.1168 estimate D2E/DX2 ! ! D130 D(28,9,10,12) 71.2436 estimate D2E/DX2 ! ! D131 D(28,9,10,20) -47.7908 estimate D2E/DX2 ! ! D132 D(28,9,10,29) -168.4548 estimate D2E/DX2 ! ! D133 D(9,10,12,1) 16.9622 estimate D2E/DX2 ! ! D134 D(9,10,12,31) 133.7985 estimate D2E/DX2 ! ! D135 D(20,10,12,1) 136.4935 estimate D2E/DX2 ! ! D136 D(20,10,12,31) -106.6702 estimate D2E/DX2 ! ! D137 D(29,10,12,1) -102.8501 estimate D2E/DX2 ! ! D138 D(29,10,12,31) 13.9862 estimate D2E/DX2 ! ! D139 D(9,10,20,37) -176.3516 estimate D2E/DX2 ! ! D140 D(12,10,20,37) 63.7435 estimate D2E/DX2 ! ! D141 D(29,10,20,37) -56.5449 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= 234 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.711800 -0.663200 -2.033300 2 6 0 -5.052700 -3.508700 1.565500 3 6 0 -3.900700 -6.641700 0.537000 4 6 0 -5.301100 -2.691100 -0.762700 5 6 0 -6.198700 -3.868200 -1.099500 6 6 0 -5.825500 -5.023400 -0.137400 7 6 0 -4.320300 -5.511400 -0.386800 8 6 0 -3.497000 -4.251800 -0.068300 9 6 0 -3.847900 -3.068900 -1.035800 10 6 0 -2.884300 -1.936200 -0.942000 11 6 0 -5.449000 -2.317700 0.740900 12 7 0 -3.404700 -0.773500 -1.675600 13 7 0 -5.624300 -1.525900 -1.621000 14 7 0 -4.751004 -0.675522 -3.502725 15 8 0 -5.889200 -4.627600 1.246900 16 8 0 -3.662300 -3.875000 1.296100 17 8 0 -5.108300 -3.296000 2.908900 18 8 0 -7.597600 -3.506300 -0.883800 19 8 0 -4.189200 -5.810100 -1.751200 20 8 0 -1.628200 -2.327300 -1.534500 21 8 0 -4.670900 -1.186400 1.143200 22 8 0 -4.653100 -7.812200 0.208400 23 1 0 -4.186687 -6.356092 1.527727 24 1 0 -2.876192 -6.858727 0.317495 25 1 0 -6.069294 -4.154528 -2.122325 26 1 0 -6.534955 -5.799231 -0.336547 27 1 0 -2.465192 -4.487533 -0.225469 28 1 0 -3.750648 -3.370283 -2.057862 29 1 0 -2.746488 -1.681740 0.088125 30 1 0 -6.471680 -2.043243 0.894845 31 1 0 -3.261446 -0.008595 -1.047589 32 1 0 -5.962519 -1.938548 -2.466771 33 1 0 -5.698413 -0.591826 -3.811614 34 1 0 -4.215938 0.091464 -3.856896 35 1 0 -8.157759 -4.259278 -1.085905 36 1 0 -4.278863 -5.004296 -2.265244 37 1 0 -0.988480 -1.620025 -1.424412 38 1 0 -4.308585 -8.562184 0.698741 39 1 0 -4.217029 -3.240219 3.261212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.600483 0.000000 3 C 6.557956 3.492936 0.000000 4 C 2.464564 2.480058 4.388346 0.000000 5 C 3.654433 2.923146 3.956165 1.518119 0.000000 6 C 4.883248 2.406534 2.603568 2.470955 1.549000 7 C 5.135103 2.891140 1.518897 3.009545 2.595464 8 C 4.267905 2.375227 2.498196 2.484502 2.917140 9 C 2.743852 2.900298 3.904022 1.526141 2.483787 10 C 2.480166 3.669097 5.036094 2.538296 3.839619 11 C 3.313159 1.501832 4.597367 1.556315 2.520550 12 N 1.359642 4.549940 6.291056 2.847263 4.208978 13 N 1.321703 3.796315 5.813705 1.482845 2.467441 14 N 1.470000 5.814192 7.255183 3.445708 4.250236 15 O 5.278489 1.432891 2.917994 2.852085 2.485573 16 O 4.743629 1.462862 2.878836 2.885471 3.488878 17 O 5.613750 1.361270 4.275268 3.726087 4.193287 18 O 4.210987 3.532080 5.051384 2.439903 1.460965 19 O 5.181049 4.128265 2.451663 3.455664 2.869456 20 O 3.539296 4.767904 5.298058 3.770706 4.842837 21 O 3.219559 2.391064 5.542651 2.508731 3.815223 22 O 7.492454 4.530068 1.429739 5.252486 4.433353 23 H 6.735405 2.976415 1.070000 4.463198 4.140063 24 H 6.876064 4.185378 1.070000 4.941267 4.689370 25 H 3.747011 3.879511 4.238022 2.140169 1.070000 26 H 5.708037 3.325868 2.900368 3.371125 2.103342 27 H 4.789679 3.295585 2.698607 3.399730 3.884145 28 H 2.872754 3.852694 4.178276 2.131346 2.675694 29 H 3.065994 3.292269 5.112231 2.875545 4.255447 30 H 3.684526 2.147288 5.280511 2.130125 2.717056 31 H 1.871807 4.720970 6.849646 3.381891 4.850434 32 H 1.838127 4.421805 5.949233 1.976782 2.376714 33 H 2.034920 6.151297 7.664411 3.722994 4.282579 34 H 2.034920 6.562296 8.046191 4.300499 5.216658 35 H 5.069908 4.151470 5.141236 3.274774 1.997758 36 H 4.368793 4.184523 3.267517 2.941680 2.517031 37 H 3.892220 5.387444 6.127429 4.492634 5.683859 38 H 8.367829 5.180992 1.969971 6.131111 5.370259 39 H 5.909119 1.909416 4.369379 4.203405 4.830858 6 7 8 9 10 6 C 0.000000 7 C 1.601865 0.000000 8 C 2.453987 1.538134 0.000000 9 C 2.922002 2.571025 1.567941 0.000000 10 C 4.339221 3.892608 2.549658 1.490078 0.000000 11 C 2.869490 3.570069 2.864586 2.506888 3.091178 12 N 5.127181 4.994700 3.832819 2.423764 1.469985 13 N 3.804478 4.371256 3.790358 2.424645 2.852540 14 N 5.602143 5.768901 5.114447 3.553812 3.410456 15 O 1.441181 2.431363 2.755648 3.436156 4.589591 16 O 2.837812 2.437811 1.425093 2.474268 3.061588 17 O 3.574665 4.048528 3.517607 4.147390 4.650233 18 O 2.449295 3.874033 4.246850 3.778184 4.968279 19 O 2.429141 1.402853 2.395745 2.853500 4.167094 20 O 5.180557 4.324709 3.057099 2.392852 1.442845 21 O 4.206615 4.601027 3.498921 2.994858 2.846436 22 O 3.044915 2.399729 3.753609 4.969434 6.243352 23 H 2.689688 2.096848 2.729655 4.182353 5.227926 24 H 3.503395 2.096848 2.707454 4.139857 5.081109 25 H 2.180435 2.812850 3.293201 2.700688 4.056887 26 H 1.070000 2.233846 3.419893 3.894089 5.349473 27 H 3.403907 2.125031 1.070000 2.140336 2.682977 28 H 3.275054 2.775127 2.190836 1.070000 2.013033 29 H 4.549492 4.167582 2.681967 2.097744 1.070000 30 H 3.219381 4.277752 3.828066 3.415199 4.031718 31 H 5.705356 5.642577 4.361110 3.116013 1.966990 32 H 3.867952 4.448419 4.145188 2.792309 3.435166 33 H 5.758025 6.150671 5.679263 4.155170 4.238073 34 H 6.525885 6.591248 5.808122 4.252286 3.792269 35 H 2.631155 4.096663 4.770560 4.471509 5.764266 36 H 2.630622 1.946130 2.450331 2.333028 3.620635 37 H 6.052779 5.226899 3.880458 3.229016 1.981621 38 H 3.939943 3.238181 4.452688 5.779016 6.973111 39 H 4.161428 4.298479 3.553504 4.316239 4.598220 11 12 13 14 15 11 C 0.000000 12 N 3.521816 0.000000 13 N 2.497248 2.344293 0.000000 14 N 4.603510 2.271678 2.242026 0.000000 15 O 2.405296 5.437631 4.232678 6.282782 0.000000 16 O 2.434282 4.303099 4.228142 5.869469 2.351151 17 O 2.402784 5.502990 4.890757 6.935669 2.268305 18 O 2.944300 5.067105 2.891256 4.793243 2.952258 19 O 4.471523 5.097891 4.520048 5.454114 3.643749 20 O 4.447027 2.364351 4.076584 4.044032 5.584236 21 O 1.430778 3.117592 2.943643 4.674616 3.651967 22 O 5.577324 7.392649 6.618724 8.044515 3.570449 23 H 4.303619 6.483683 5.942387 7.608731 2.442355 24 H 5.236367 6.425087 6.304673 7.506067 3.862634 25 H 3.457855 4.327930 2.712754 3.968234 3.407038 26 H 3.802795 6.070382 4.554171 6.281685 2.072926 27 H 3.813811 4.096290 4.549587 5.522389 3.729788 28 H 3.438808 2.647468 2.665177 3.217155 4.132275 29 H 2.852040 2.090184 3.350701 4.233765 4.460661 30 H 1.070000 4.198309 2.704658 4.916301 2.672475 31 H 3.649116 1.000000 2.866024 2.948096 5.788348 32 H 3.270568 2.919885 1.000000 2.033766 4.585600 33 H 4.875062 3.139535 2.382599 1.000000 6.473982 34 H 5.335189 2.482806 3.098158 1.000000 7.149693 35 H 3.800568 5.923677 3.765115 5.503663 3.274752 36 H 4.198085 4.360215 3.784771 4.526872 3.882041 37 H 5.007152 2.572512 4.640941 4.400916 6.340227 38 H 6.347905 8.192563 7.524732 8.946926 4.275485 39 H 2.953095 5.578234 5.362397 7.253527 2.962843 16 17 18 19 20 16 O 0.000000 17 O 2.242160 0.000000 18 O 4.513811 4.541521 0.000000 19 O 3.648051 5.374195 4.204411 0.000000 20 O 3.813822 5.726542 6.119411 4.328461 0.000000 21 O 2.875626 2.785575 4.249263 5.476147 4.210671 22 O 4.203132 5.281664 5.329517 2.839655 6.501680 23 H 2.546458 3.481548 5.056788 3.324075 5.670472 24 H 3.237014 4.938695 5.913846 2.665166 5.051851 25 H 4.190153 5.193631 2.071198 2.532470 4.838142 26 H 3.823656 4.339866 2.585775 2.739330 6.129082 27 H 2.030625 4.269665 5.266672 2.655041 2.660963 28 H 3.392875 5.149510 4.024421 2.497814 2.422087 29 H 2.666141 4.017557 5.273230 4.744249 2.073699 30 H 3.377714 2.735804 2.563554 5.138139 5.426021 31 H 4.539014 5.465501 5.573419 5.917200 2.877668 32 H 4.816643 5.609831 2.763536 4.318057 4.450458 33 H 6.404196 7.268157 4.546776 5.809769 4.976319 34 H 6.526310 7.618873 5.763579 6.266030 4.235603 35 H 5.102036 5.117184 0.960000 4.312438 6.824142 36 H 3.786638 5.511625 3.894406 0.960000 3.837488 37 H 4.431187 6.209622 6.894256 5.282815 0.960000 38 H 4.769089 5.766892 6.235705 3.686519 7.144620 39 H 2.138303 0.960000 5.355389 5.632880 5.525786 21 22 23 24 25 21 O 0.000000 22 O 6.691442 0.000000 23 H 5.206538 2.019509 0.000000 24 H 6.006501 2.019509 1.853294 0.000000 25 H 4.629141 4.562504 4.659825 4.843688 0.000000 26 H 5.190623 2.808984 3.049586 3.864822 2.472021 27 H 4.199510 4.003573 3.086868 2.467041 4.086380 28 H 3.982839 5.067641 4.686323 4.310015 2.448533 29 H 2.249868 6.421229 5.098647 5.183689 4.694871 30 H 2.009644 6.087635 4.921625 6.037363 3.704423 31 H 2.858905 8.025613 6.912239 6.995441 5.121311 32 H 3.907160 6.585659 6.214844 6.440940 2.245131 33 H 5.095045 8.329886 8.001290 8.018013 3.960316 34 H 5.180819 8.898632 8.400357 8.217397 4.946930 35 H 5.154578 5.155687 5.195875 6.051579 2.333843 36 H 5.132983 3.760757 4.027713 3.475189 1.987001 37 H 4.510087 7.378249 6.432262 5.834527 5.720617 38 H 7.398040 0.960000 2.359855 2.258066 5.521406 39 H 2.984987 5.514783 3.565748 4.853547 5.766222 26 27 28 29 30 26 H 0.000000 27 H 4.277366 0.000000 28 H 4.076159 2.501660 0.000000 29 H 5.611289 2.837242 2.909429 0.000000 30 H 3.953198 4.825101 4.228892 3.828647 0.000000 31 H 6.689762 4.622855 3.544139 2.086730 4.268307 32 H 4.446393 4.873608 2.666355 4.115374 3.401569 33 H 6.316088 6.204086 3.819590 5.010962 4.985510 34 H 7.243686 6.100786 3.928959 4.568012 5.676653 35 H 2.359340 5.761750 4.599743 6.107692 3.417169 36 H 3.072742 2.777972 1.729745 4.350391 4.854116 37 H 7.029410 3.441039 3.330802 2.319950 5.968547 38 H 3.696275 4.566732 5.904742 7.081914 6.871246 39 H 4.986502 4.096544 5.341065 3.828816 3.480790 31 32 33 34 35 31 H 0.000000 32 H 3.610345 0.000000 33 H 3.730791 1.921462 0.000000 34 H 2.968716 3.017274 1.632993 0.000000 35 H 6.484107 3.480180 5.189227 6.491941 0.000000 36 H 5.241646 3.503444 4.886336 5.338922 4.122101 37 H 2.811598 5.092056 5.379535 4.388925 7.647144 38 H 8.792613 7.525192 9.262911 9.779981 6.042855 39 H 5.470128 6.127877 7.696321 7.859235 5.955272 36 37 38 39 36 H 0.000000 37 H 4.794467 0.000000 38 H 4.630837 7.982759 0.000000 39 H 5.801509 5.916387 5.907449 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.192409 0.064596 0.511869 2 6 0 0.967001 1.543705 -0.782733 3 6 0 3.172398 -1.149996 -0.498474 4 6 0 -0.759869 0.445973 0.618549 5 6 0 0.240979 0.270629 1.746487 6 6 0 1.651681 0.222429 1.108522 7 6 0 1.806004 -1.058012 0.158455 8 6 0 0.732031 -0.816125 -0.915757 9 6 0 -0.708235 -0.773588 -0.297481 10 6 0 -1.784207 -0.822031 -1.327175 11 6 0 -0.412308 1.714359 -0.213624 12 7 0 -3.084151 -0.526203 -0.707910 13 7 0 -2.139336 0.538864 1.154525 14 7 0 -3.825215 -0.918027 1.403445 15 8 0 1.917156 1.367995 0.275334 16 8 0 1.017127 0.369328 -1.653531 17 8 0 1.376532 2.580675 -1.563780 18 8 0 0.172042 1.411725 2.656193 19 8 0 1.455241 -2.190475 0.908447 20 8 0 -1.839351 -2.145772 -1.898551 21 8 0 -1.329980 1.987478 -1.276831 22 8 0 4.154576 -1.404647 0.508816 23 1 0 3.387484 -0.184081 -0.905469 24 1 0 3.152992 -2.007733 -1.137856 25 1 0 0.030072 -0.622959 2.295958 26 1 0 2.334738 0.193538 1.931625 27 1 0 0.755952 -1.643544 -1.593772 28 1 0 -0.901767 -1.653487 0.279773 29 1 0 -1.571911 -0.097934 -2.085801 30 1 0 -0.473158 2.550113 0.451744 31 1 0 -3.504302 0.132064 -1.332536 32 1 0 -2.106824 -0.004204 1.993585 33 1 0 -3.928909 -0.522062 2.315837 34 1 0 -4.724771 -1.164556 1.042860 35 1 0 0.816573 1.300185 3.358858 36 1 0 0.521210 -2.152832 1.127008 37 1 0 -2.492778 -2.163873 -2.601620 38 1 0 4.999649 -1.589121 0.092380 39 1 0 1.381550 2.305947 -2.483616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4582143 0.2635563 0.2526145 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2248.9386974333 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2248.8994431240 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53663 LenP2D= 111525. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 6.85D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17323227. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2396 2381. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2396 2381. Error on total polarization charges = 0.00855 SCF Done: E(RwB97XD) = -1195.40878954 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0045 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27284 -19.27053 -19.26962 -19.26891 -19.26700 Alpha occ. eigenvalues -- -19.25834 -19.24891 -19.11737 -14.52050 -14.50063 Alpha occ. eigenvalues -- -14.48062 -10.47749 -10.43264 -10.38553 -10.36818 Alpha occ. eigenvalues -- -10.36174 -10.36028 -10.35587 -10.35556 -10.33065 Alpha occ. eigenvalues -- -10.32064 -10.30165 -1.21323 -1.17760 -1.16019 Alpha occ. eigenvalues -- -1.14607 -1.13896 -1.12212 -1.12069 -1.11486 Alpha occ. eigenvalues -- -1.05391 -1.03266 -0.97763 -0.94324 -0.88742 Alpha occ. eigenvalues -- -0.87420 -0.82343 -0.80665 -0.77623 -0.75733 Alpha occ. eigenvalues -- -0.74444 -0.71970 -0.69123 -0.68298 -0.67439 Alpha occ. eigenvalues -- -0.65488 -0.64778 -0.63963 -0.61977 -0.61687 Alpha occ. eigenvalues -- -0.60894 -0.60196 -0.59136 -0.58531 -0.58203 Alpha occ. eigenvalues -- -0.56086 -0.54986 -0.54360 -0.53485 -0.52389 Alpha occ. eigenvalues -- -0.52159 -0.51153 -0.50594 -0.48760 -0.47898 Alpha occ. eigenvalues -- -0.47609 -0.45627 -0.45011 -0.44156 -0.43903 Alpha occ. eigenvalues -- -0.43639 -0.42666 -0.41819 -0.40866 -0.40294 Alpha occ. eigenvalues -- -0.39277 -0.38958 -0.38477 -0.38160 -0.37260 Alpha occ. eigenvalues -- -0.35532 -0.33673 -0.26291 -0.25537 Alpha virt. eigenvalues -- -0.06534 0.08414 0.10264 0.11029 0.11139 Alpha virt. eigenvalues -- 0.11809 0.13223 0.13963 0.14691 0.15623 Alpha virt. eigenvalues -- 0.16185 0.16705 0.16809 0.17706 0.18304 Alpha virt. eigenvalues -- 0.19225 0.19799 0.20418 0.21463 0.21650 Alpha virt. eigenvalues -- 0.22210 0.22610 0.23081 0.23929 0.24803 Alpha virt. eigenvalues -- 0.25539 0.25926 0.26242 0.26663 0.27752 Alpha virt. eigenvalues -- 0.28016 0.29023 0.29098 0.29716 0.30014 Alpha virt. eigenvalues -- 0.31385 0.31665 0.32035 0.32389 0.33693 Alpha virt. eigenvalues -- 0.33912 0.35015 0.35196 0.35511 0.35579 Alpha virt. eigenvalues -- 0.36709 0.36715 0.37760 0.38499 0.39054 Alpha virt. eigenvalues -- 0.39627 0.40111 0.40345 0.40940 0.41500 Alpha virt. eigenvalues -- 0.41675 0.42345 0.42565 0.42673 0.43460 Alpha virt. eigenvalues -- 0.43617 0.44330 0.44758 0.45146 0.45469 Alpha virt. eigenvalues -- 0.45652 0.46526 0.46666 0.47735 0.48229 Alpha virt. eigenvalues -- 0.48579 0.48879 0.49329 0.49399 0.50166 Alpha virt. eigenvalues -- 0.50630 0.51216 0.51248 0.51586 0.52354 Alpha virt. eigenvalues -- 0.52670 0.53329 0.53842 0.54138 0.54222 Alpha virt. eigenvalues -- 0.54945 0.55325 0.55700 0.56125 0.56531 Alpha virt. eigenvalues -- 0.57365 0.58317 0.58419 0.59155 0.59372 Alpha virt. eigenvalues -- 0.59982 0.60420 0.61165 0.62137 0.62686 Alpha virt. eigenvalues -- 0.63612 0.64153 0.64430 0.65318 0.66314 Alpha virt. eigenvalues -- 0.67268 0.67763 0.68187 0.69489 0.69548 Alpha virt. eigenvalues -- 0.70315 0.71201 0.71479 0.71943 0.73031 Alpha virt. eigenvalues -- 0.74088 0.74367 0.74975 0.75980 0.76276 Alpha virt. eigenvalues -- 0.76588 0.77894 0.78843 0.79175 0.79988 Alpha virt. eigenvalues -- 0.80646 0.80818 0.81609 0.82055 0.82502 Alpha virt. eigenvalues -- 0.83694 0.84778 0.85680 0.86121 0.87021 Alpha virt. eigenvalues -- 0.87388 0.88119 0.88695 0.89385 0.89636 Alpha virt. eigenvalues -- 0.89824 0.90594 0.91188 0.92546 0.92817 Alpha virt. eigenvalues -- 0.93648 0.94470 0.94990 0.95546 0.96202 Alpha virt. eigenvalues -- 0.97105 0.97536 0.97662 0.99337 1.00858 Alpha virt. eigenvalues -- 1.01271 1.01623 1.02747 1.02997 1.03494 Alpha virt. eigenvalues -- 1.04674 1.05497 1.06264 1.06513 1.07345 Alpha virt. eigenvalues -- 1.08101 1.08628 1.09544 1.09854 1.10373 Alpha virt. eigenvalues -- 1.11308 1.11801 1.12728 1.13318 1.13898 Alpha virt. eigenvalues -- 1.14621 1.15282 1.16182 1.16789 1.17407 Alpha virt. eigenvalues -- 1.18238 1.18578 1.19404 1.20387 1.20982 Alpha virt. eigenvalues -- 1.21952 1.22300 1.22627 1.22896 1.23631 Alpha virt. eigenvalues -- 1.24898 1.25190 1.26299 1.27004 1.28094 Alpha virt. eigenvalues -- 1.29119 1.29419 1.29906 1.30465 1.31664 Alpha virt. eigenvalues -- 1.32115 1.32379 1.33198 1.33784 1.34290 Alpha virt. eigenvalues -- 1.35191 1.35669 1.36379 1.37147 1.37399 Alpha virt. eigenvalues -- 1.38104 1.39230 1.40205 1.40621 1.41561 Alpha virt. eigenvalues -- 1.42197 1.42411 1.42793 1.43648 1.44145 Alpha virt. eigenvalues -- 1.45306 1.46787 1.47256 1.47665 1.48675 Alpha virt. eigenvalues -- 1.49653 1.50005 1.51548 1.51862 1.53728 Alpha virt. eigenvalues -- 1.54615 1.55067 1.56434 1.56712 1.57781 Alpha virt. eigenvalues -- 1.57880 1.58895 1.59067 1.59872 1.60143 Alpha virt. eigenvalues -- 1.60767 1.61372 1.62768 1.63581 1.63696 Alpha virt. eigenvalues -- 1.65582 1.66647 1.66761 1.67318 1.68321 Alpha virt. eigenvalues -- 1.68909 1.69372 1.69961 1.71647 1.72310 Alpha virt. eigenvalues -- 1.73333 1.73820 1.73997 1.75511 1.76041 Alpha virt. eigenvalues -- 1.77102 1.78113 1.78588 1.79928 1.81798 Alpha virt. eigenvalues -- 1.83044 1.83413 1.84928 1.85537 1.85969 Alpha virt. eigenvalues -- 1.88244 1.89080 1.90662 1.91547 1.91956 Alpha virt. eigenvalues -- 1.93445 1.93505 1.94786 1.95949 1.96583 Alpha virt. eigenvalues -- 1.97932 1.98917 1.99416 1.99874 2.01221 Alpha virt. eigenvalues -- 2.01580 2.03076 2.03444 2.04228 2.04928 Alpha virt. eigenvalues -- 2.06946 2.07406 2.08038 2.08211 2.09013 Alpha virt. eigenvalues -- 2.09812 2.10270 2.11301 2.12394 2.13203 Alpha virt. eigenvalues -- 2.13725 2.14560 2.15547 2.16804 2.17477 Alpha virt. eigenvalues -- 2.18221 2.19556 2.19593 2.21111 2.21678 Alpha virt. eigenvalues -- 2.22531 2.22964 2.23797 2.24313 2.25575 Alpha virt. eigenvalues -- 2.26635 2.28078 2.29323 2.29742 2.31333 Alpha virt. eigenvalues -- 2.31740 2.32852 2.33482 2.34080 2.34707 Alpha virt. eigenvalues -- 2.35869 2.37636 2.37881 2.38693 2.39547 Alpha virt. eigenvalues -- 2.40403 2.41232 2.41904 2.43590 2.45235 Alpha virt. eigenvalues -- 2.46459 2.47330 2.47499 2.48160 2.49579 Alpha virt. eigenvalues -- 2.51369 2.52400 2.53496 2.55017 2.55179 Alpha virt. eigenvalues -- 2.56938 2.58753 2.60455 2.61161 2.62083 Alpha virt. eigenvalues -- 2.63074 2.64398 2.66914 2.67502 2.67878 Alpha virt. eigenvalues -- 2.69570 2.70090 2.71356 2.73098 2.73524 Alpha virt. eigenvalues -- 2.74696 2.75883 2.76817 2.77630 2.78730 Alpha virt. eigenvalues -- 2.79307 2.80073 2.80819 2.81255 2.82306 Alpha virt. eigenvalues -- 2.83425 2.83657 2.83772 2.85119 2.86993 Alpha virt. eigenvalues -- 2.87538 2.88079 2.90391 2.90673 2.91065 Alpha virt. eigenvalues -- 2.92784 2.93280 2.94147 2.94940 2.95243 Alpha virt. eigenvalues -- 2.95593 2.97152 2.97851 2.99112 3.00057 Alpha virt. eigenvalues -- 3.01064 3.01533 3.02240 3.02922 3.03278 Alpha virt. eigenvalues -- 3.04325 3.05327 3.06253 3.07237 3.07825 Alpha virt. eigenvalues -- 3.08764 3.09343 3.10383 3.10787 3.12064 Alpha virt. eigenvalues -- 3.12272 3.12774 3.13849 3.14495 3.16165 Alpha virt. eigenvalues -- 3.17289 3.17751 3.18755 3.19604 3.20286 Alpha virt. eigenvalues -- 3.20991 3.22002 3.22799 3.23104 3.23802 Alpha virt. eigenvalues -- 3.24196 3.25233 3.25697 3.26082 3.26720 Alpha virt. eigenvalues -- 3.26901 3.27813 3.29104 3.29888 3.30846 Alpha virt. eigenvalues -- 3.30988 3.31932 3.32501 3.32816 3.33755 Alpha virt. eigenvalues -- 3.34010 3.34441 3.35433 3.35794 3.36358 Alpha virt. eigenvalues -- 3.37425 3.37828 3.38315 3.38714 3.39744 Alpha virt. eigenvalues -- 3.39926 3.40654 3.41399 3.42837 3.43436 Alpha virt. eigenvalues -- 3.43729 3.44995 3.45937 3.46795 3.47304 Alpha virt. eigenvalues -- 3.47792 3.48291 3.48907 3.49320 3.49855 Alpha virt. eigenvalues -- 3.50876 3.51337 3.51897 3.52676 3.53008 Alpha virt. eigenvalues -- 3.53862 3.54815 3.54941 3.55726 3.56694 Alpha virt. eigenvalues -- 3.56967 3.57201 3.57279 3.58418 3.59249 Alpha virt. eigenvalues -- 3.59969 3.60454 3.60830 3.61342 3.63727 Alpha virt. eigenvalues -- 3.64013 3.64234 3.65515 3.66228 3.66773 Alpha virt. eigenvalues -- 3.67564 3.68520 3.70255 3.70839 3.71319 Alpha virt. eigenvalues -- 3.72099 3.73304 3.73904 3.74121 3.75060 Alpha virt. eigenvalues -- 3.75852 3.76606 3.76740 3.77715 3.78728 Alpha virt. eigenvalues -- 3.79298 3.80834 3.81222 3.82290 3.82888 Alpha virt. eigenvalues -- 3.82922 3.83788 3.84576 3.85056 3.86555 Alpha virt. eigenvalues -- 3.87075 3.88382 3.88802 3.89367 3.89753 Alpha virt. eigenvalues -- 3.91270 3.91721 3.92055 3.93547 3.93719 Alpha virt. eigenvalues -- 3.94849 3.95073 3.96155 3.96395 3.96859 Alpha virt. eigenvalues -- 3.97529 3.98260 4.00015 4.00101 4.00595 Alpha virt. eigenvalues -- 4.01457 4.02443 4.02919 4.03764 4.04734 Alpha virt. eigenvalues -- 4.05113 4.05952 4.06417 4.07298 4.07884 Alpha virt. eigenvalues -- 4.08804 4.09731 4.09936 4.11232 4.11674 Alpha virt. eigenvalues -- 4.12316 4.12850 4.13445 4.13845 4.14972 Alpha virt. eigenvalues -- 4.15242 4.15840 4.16980 4.18151 4.18764 Alpha virt. eigenvalues -- 4.19761 4.19890 4.20524 4.21869 4.22895 Alpha virt. eigenvalues -- 4.23340 4.23766 4.24794 4.26420 4.26888 Alpha virt. eigenvalues -- 4.26996 4.27332 4.28626 4.28984 4.29704 Alpha virt. eigenvalues -- 4.30444 4.31189 4.31941 4.33404 4.34438 Alpha virt. eigenvalues -- 4.35173 4.35755 4.36567 4.38977 4.39236 Alpha virt. eigenvalues -- 4.40109 4.41790 4.42367 4.43429 4.44246 Alpha virt. eigenvalues -- 4.45247 4.46267 4.46654 4.47889 4.48685 Alpha virt. eigenvalues -- 4.49993 4.50892 4.51843 4.52962 4.53325 Alpha virt. eigenvalues -- 4.55439 4.56214 4.57185 4.57360 4.57835 Alpha virt. eigenvalues -- 4.59137 4.59573 4.60466 4.61311 4.62492 Alpha virt. eigenvalues -- 4.63592 4.64813 4.65735 4.66882 4.67932 Alpha virt. eigenvalues -- 4.68675 4.70760 4.71757 4.73006 4.74618 Alpha virt. eigenvalues -- 4.75478 4.76223 4.77519 4.78422 4.79677 Alpha virt. eigenvalues -- 4.80798 4.81572 4.83030 4.83650 4.85687 Alpha virt. eigenvalues -- 4.86622 4.87894 4.88319 4.89904 4.90242 Alpha virt. eigenvalues -- 4.91583 4.92983 4.93585 4.95205 4.95908 Alpha virt. eigenvalues -- 4.97402 4.98937 5.00041 5.01730 5.02055 Alpha virt. eigenvalues -- 5.02429 5.03030 5.04505 5.05210 5.06724 Alpha virt. eigenvalues -- 5.07073 5.07799 5.09052 5.09429 5.10132 Alpha virt. eigenvalues -- 5.11231 5.12047 5.13298 5.14133 5.15321 Alpha virt. eigenvalues -- 5.15759 5.16498 5.17269 5.18641 5.19325 Alpha virt. eigenvalues -- 5.20475 5.21551 5.22057 5.23526 5.24448 Alpha virt. eigenvalues -- 5.25406 5.26822 5.27860 5.28485 5.28932 Alpha virt. eigenvalues -- 5.31264 5.31834 5.33006 5.33582 5.34090 Alpha virt. eigenvalues -- 5.36615 5.37400 5.38677 5.40030 5.42508 Alpha virt. eigenvalues -- 5.42969 5.43308 5.45578 5.46148 5.47318 Alpha virt. eigenvalues -- 5.49201 5.50132 5.51657 5.52279 5.54403 Alpha virt. eigenvalues -- 5.54986 5.57956 5.58467 5.60002 5.60320 Alpha virt. eigenvalues -- 5.60728 5.62043 5.63266 5.63638 5.65005 Alpha virt. eigenvalues -- 5.66042 5.66363 5.68808 5.69992 5.70601 Alpha virt. eigenvalues -- 5.71420 5.73050 5.74235 5.75897 5.76578 Alpha virt. eigenvalues -- 5.77315 5.78770 5.79595 5.81138 5.81581 Alpha virt. eigenvalues -- 5.82799 5.83302 5.84398 5.85070 5.85952 Alpha virt. eigenvalues -- 5.88148 5.88331 5.91090 5.92483 5.93856 Alpha virt. eigenvalues -- 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0.000089 -0.066964 0.019921 6 C -0.000044 -0.000059 -0.000046 -0.000006 0.016770 0.000501 7 C 0.000053 -0.000678 0.000013 0.000003 0.000214 -0.045158 8 C 0.000886 0.000272 -0.000033 0.000035 -0.000393 -0.026199 9 C 0.011001 0.019430 -0.000976 0.000275 -0.000747 0.046923 10 C -0.036235 -0.007166 0.000826 -0.002151 0.000039 -0.001502 11 C 0.002598 -0.005730 -0.000020 0.000153 0.006262 -0.000755 12 N 0.361063 0.007094 0.009529 0.008618 0.000000 0.000283 13 N 0.001317 0.403227 0.000717 0.006157 0.000450 0.000935 14 N 0.006920 -0.005094 0.342531 0.354127 -0.000000 -0.000141 15 O -0.000009 -0.000018 0.000000 -0.000000 0.000374 -0.000302 16 O -0.000002 0.000033 0.000000 -0.000000 0.000021 0.000111 17 O 0.000002 0.000007 -0.000000 0.000000 0.000002 -0.000001 18 O 0.000001 0.006418 -0.000031 -0.000002 0.337997 -0.000020 19 O 0.000001 0.000036 -0.000001 -0.000000 0.000130 0.367152 20 O 0.002196 0.000090 -0.000008 -0.000141 -0.000000 -0.000164 21 O 0.009424 -0.000118 0.000012 0.000043 0.000011 -0.000021 22 O 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000447 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000015 -0.000330 24 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 -0.000179 25 H 0.000003 0.001159 -0.000046 0.000008 -0.006181 -0.000446 26 H -0.000000 -0.000093 0.000000 0.000000 0.005675 -0.001497 27 H -0.000068 -0.000026 0.000000 0.000001 -0.000009 -0.001444 28 H -0.000680 -0.000156 0.000182 -0.000053 0.000009 0.003460 29 H -0.012206 -0.000541 0.000058 -0.000051 0.000003 -0.000075 30 H 0.000036 0.000036 0.000008 -0.000005 -0.001124 0.000007 31 H 0.517757 -0.000193 -0.000663 0.000256 0.000000 -0.000004 32 H -0.000193 0.523333 0.001859 0.000428 -0.000426 0.000107 33 H -0.000663 0.001859 0.549738 -0.015312 -0.000001 -0.000006 34 H 0.000256 0.000428 -0.015312 0.511747 0.000000 -0.000000 35 H 0.000000 -0.000426 -0.000001 0.000000 0.514122 0.000010 36 H -0.000004 0.000107 -0.000006 -0.000000 0.000010 0.479238 37 H 0.001052 -0.000017 0.000004 0.000054 0.000000 0.000004 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000086 39 H -0.000001 -0.000002 0.000000 -0.000000 -0.000001 0.000001 37 38 39 1 C 0.000146 0.000000 -0.000012 2 C -0.000055 -0.000003 -0.035936 3 C -0.000002 -0.036964 -0.000024 4 C -0.002762 0.000044 -0.001389 5 C 0.000087 -0.000279 0.000196 6 C 0.000031 0.001460 -0.000610 7 C -0.000194 0.012901 0.000248 8 C 0.004133 -0.002647 -0.001072 9 C 0.011842 0.000125 0.000635 10 C -0.042325 -0.000000 -0.000346 11 C 0.000093 0.000007 0.008181 12 N 0.009500 0.000000 0.000010 13 N 0.000158 0.000000 -0.000016 14 N -0.000209 -0.000000 0.000000 15 O -0.000000 -0.000029 0.004241 16 O -0.000051 0.000093 -0.001681 17 O 0.000000 0.000001 0.340853 18 O -0.000000 -0.000000 0.000008 19 O 0.000003 0.000209 -0.000004 20 O 0.327989 -0.000000 0.000000 21 O 0.000140 0.000000 0.002267 22 O 0.000000 0.325571 0.000002 23 H 0.000000 -0.001741 0.000379 24 H 0.000002 -0.006625 -0.000016 25 H -0.000005 -0.000005 0.000003 26 H 0.000000 -0.001191 0.000020 27 H -0.001689 -0.000049 -0.000209 28 H -0.000952 -0.000003 -0.000019 29 H -0.004796 -0.000000 0.000272 30 H 0.000001 -0.000000 -0.000747 31 H 0.001052 -0.000000 -0.000001 32 H -0.000017 -0.000000 -0.000002 33 H 0.000004 -0.000000 0.000000 34 H 0.000054 -0.000000 -0.000000 35 H 0.000000 0.000001 -0.000001 36 H 0.000004 0.000086 0.000001 37 H 0.511133 -0.000000 0.000000 38 H -0.000000 0.529500 0.000000 39 H 0.000000 0.000000 0.477506 Mulliken charges: 1 1 C 0.233051 2 C 0.373876 3 C -0.120554 4 C 0.529842 5 C -0.124750 6 C 0.188987 7 C 0.241905 8 C 0.157689 9 C -0.037583 10 C -0.077992 11 C -0.081782 12 N -0.131891 13 N -0.079865 14 N -0.151128 15 O -0.369913 16 O -0.407664 17 O -0.321753 18 O -0.352111 19 O -0.369518 20 O -0.316023 21 O -0.807116 22 O -0.358515 23 H 0.116609 24 H 0.103212 25 H 0.112419 26 H 0.118071 27 H 0.120837 28 H 0.075632 29 H 0.126517 30 H 0.065487 31 H 0.154852 32 H 0.153603 33 H 0.132970 34 H 0.153298 35 H 0.184194 36 H 0.191612 37 H 0.186688 38 H 0.179539 39 H 0.207266 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233051 2 C 0.373876 3 C 0.099267 4 C 0.529842 5 C -0.012331 6 C 0.307058 7 C 0.241905 8 C 0.278526 9 C 0.038050 10 C 0.048526 11 C -0.016295 12 N 0.022961 13 N 0.073738 14 N 0.135141 15 O -0.369913 16 O -0.407664 17 O -0.114487 18 O -0.167917 19 O -0.177906 20 O -0.129335 21 O -0.807116 22 O -0.178976 Electronic spatial extent (au): = 5121.5274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.8479 Y= -8.4800 Z= 5.2310 Tot= 12.6832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3689 YY= -157.5942 ZZ= -109.0791 XY= 9.1573 XZ= -15.8316 YZ= 9.6047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.9785 YY= -40.2468 ZZ= 8.2683 XY= 9.1573 XZ= -15.8316 YZ= 9.6047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -119.3366 YYY= -40.8443 ZZZ= 24.1475 XYY= 9.6361 XXY= -51.6768 XXZ= 3.7427 XZZ= -23.4251 YZZ= -15.7377 YYZ= 5.5953 XYZ= 6.7381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2246.2329 YYYY= -1707.7178 ZZZZ= -1046.9212 XXXY= -17.3247 XXXZ= -253.0708 YYYX= 44.9113 YYYZ= 64.6940 ZZZX= 28.8141 ZZZY= 27.4327 XXYY= -863.6072 XXZZ= -618.7455 YYZZ= -468.2799 XXYZ= 69.7940 YYXZ= -49.5317 ZZXY= 116.9187 N-N= 2.248899443124D+03 E-N=-7.302589790192D+03 KE= 1.190099521312D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53663 LenP2D= 111525. 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 0.015496710 -0.115891649 -0.094534418 2 6 0.019958040 -0.024541523 -0.005767341 3 6 -0.028192653 -0.015748199 -0.030251133 4 6 0.006936298 0.025346426 0.027607003 5 6 -0.029536186 0.006151902 0.030015389 6 6 0.034499315 0.009013750 0.009483793 7 6 -0.037217727 0.033227873 -0.003633548 8 6 0.000913225 0.010467873 0.000537560 9 6 -0.002528858 -0.022966118 0.015545468 10 6 0.015479686 -0.006434420 0.001384013 11 6 0.038573083 0.065172742 0.012883753 12 7 0.013832103 0.045268381 0.040726736 13 7 0.003109740 -0.010733830 0.006767830 14 7 -0.013859176 0.045955990 0.051711252 15 8 -0.004143698 0.000804019 -0.006949832 16 8 -0.020210664 0.002767005 -0.014041429 17 8 -0.009855191 -0.006764896 0.001021248 18 8 0.025704600 0.000878097 -0.006162745 19 8 0.008287031 -0.016505292 -0.002812505 20 8 -0.024544518 0.002869672 0.001740301 21 8 -0.018490501 -0.031858099 -0.026654941 22 8 -0.003241534 -0.001444965 -0.003297327 23 1 0.012969283 0.006262010 0.013929004 24 1 0.018331677 0.003222822 0.010083296 25 1 -0.000125534 -0.007806301 -0.014465292 26 1 -0.006227067 -0.013278238 0.007397325 27 1 0.014981601 -0.001403484 0.002785723 28 1 0.001170426 -0.010494307 -0.015607049 29 1 0.001020432 0.006587744 0.010210256 30 1 -0.020197933 -0.009708396 0.004160421 31 1 0.018910844 0.019198684 0.004524261 32 1 -0.030798360 0.004164816 -0.002980565 33 1 -0.012139454 0.004267667 -0.013120456 34 1 0.009638885 0.006170525 -0.010464493 35 1 0.004373928 0.000141653 -0.000778735 36 1 0.002612467 -0.007969619 0.001966561 37 1 -0.003425117 -0.000497061 0.002573413 38 1 -0.000209649 0.005479604 -0.000682480 39 1 -0.001855553 0.000627139 -0.004850317 ------------------------------------------------------------------- Cartesian Forces: Max 0.115891649 RMS 0.022368181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042739825 RMS 0.009554738 Search for a local minimum. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00516 0.00766 0.00885 0.01001 0.01095 Eigenvalues --- 0.01125 0.01255 0.01298 0.01375 0.01489 Eigenvalues --- 0.01654 0.01984 0.02204 0.02570 0.03048 Eigenvalues --- 0.03235 0.03471 0.03623 0.03998 0.04246 Eigenvalues --- 0.04589 0.04640 0.04878 0.04974 0.04981 Eigenvalues --- 0.05094 0.05195 0.05312 0.05453 0.05500 Eigenvalues --- 0.05794 0.05811 0.05946 0.06061 0.06105 Eigenvalues --- 0.06179 0.06519 0.06630 0.06773 0.07567 Eigenvalues --- 0.07672 0.08003 0.08368 0.08789 0.09354 Eigenvalues --- 0.09889 0.10512 0.10563 0.10770 0.11062 Eigenvalues --- 0.11434 0.11844 0.12327 0.12967 0.13517 Eigenvalues --- 0.15192 0.15243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16693 Eigenvalues --- 0.18135 0.19469 0.20080 0.21033 0.22560 Eigenvalues --- 0.24008 0.25022 0.25424 0.25742 0.26177 Eigenvalues --- 0.28500 0.30160 0.30473 0.31941 0.33003 Eigenvalues --- 0.33217 0.34788 0.35224 0.35740 0.36844 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37517 0.39198 Eigenvalues --- 0.39325 0.40878 0.41027 0.45151 0.47688 Eigenvalues --- 0.47688 0.47688 0.47688 0.49796 0.52692 Eigenvalues --- 0.55473 0.55473 0.55473 0.55473 0.55473 Eigenvalues --- 0.58827 RFO step: Lambda=-1.02506442D-01 EMin= 5.15973860D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.07144834 RMS(Int)= 0.00406035 Iteration 2 RMS(Cart)= 0.00557084 RMS(Int)= 0.00146203 Iteration 3 RMS(Cart)= 0.00002566 RMS(Int)= 0.00146196 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00146196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56935 0.03107 0.00000 0.03837 0.04025 2.60960 R2 2.49766 0.01655 0.00000 0.01654 0.01860 2.51625 R3 2.77790 -0.02814 0.00000 -0.04752 -0.04752 2.73038 R4 2.83805 0.01255 0.00000 0.02471 0.02479 2.86284 R5 2.70777 -0.00945 0.00000 -0.01632 -0.01646 2.69131 R6 2.76441 -0.01658 0.00000 -0.02926 -0.02932 2.73509 R7 2.57243 -0.00426 0.00000 -0.00525 -0.00525 2.56717 R8 2.87030 -0.00464 0.00000 -0.00885 -0.00885 2.86145 R9 2.70182 -0.00058 0.00000 -0.00088 -0.00088 2.70093 R10 2.02201 0.01111 0.00000 0.01817 0.01817 2.04017 R11 2.02201 0.01483 0.00000 0.02426 0.02426 2.04627 R12 2.86883 0.00020 0.00000 0.00205 0.00211 2.87094 R13 2.88399 -0.00008 0.00000 0.00267 0.00059 2.88457 R14 2.94101 -0.01118 0.00000 -0.02088 -0.02078 2.92022 R15 2.80217 -0.00148 0.00000 -0.00530 -0.00501 2.79716 R16 2.92719 -0.00055 0.00000 -0.00529 -0.00550 2.92169 R17 2.76082 -0.02957 0.00000 -0.04877 -0.04877 2.71205 R18 2.02201 0.01590 0.00000 0.02601 0.02601 2.04802 R19 3.02709 -0.01493 0.00000 -0.03615 -0.03595 2.99113 R20 2.72344 -0.01326 0.00000 -0.02552 -0.02559 2.69785 R21 2.02201 0.01238 0.00000 0.02025 0.02025 2.04226 R22 2.90665 0.00706 0.00000 0.01492 0.01498 2.92163 R23 2.65101 0.00705 0.00000 0.00988 0.00988 2.66089 R24 2.96298 -0.01438 0.00000 -0.02862 -0.02850 2.93448 R25 2.69304 -0.01413 0.00000 -0.01830 -0.01834 2.67470 R26 2.02201 0.01435 0.00000 0.02347 0.02347 2.04548 R27 2.81584 0.01105 0.00000 0.02220 0.02036 2.83620 R28 2.02201 0.01797 0.00000 0.02940 0.02940 2.05140 R29 2.77787 0.00806 0.00000 0.01624 0.01620 2.79407 R30 2.72658 -0.02676 0.00000 -0.04204 -0.04204 2.68454 R31 2.02201 0.01152 0.00000 0.01885 0.01885 2.04086 R32 2.70378 -0.04274 0.00000 -0.06493 -0.06493 2.63885 R33 2.02201 0.01741 0.00000 0.02848 0.02848 2.05049 R34 1.88973 0.02023 0.00000 0.02712 0.02712 1.91685 R35 1.88973 0.01122 0.00000 0.01504 0.01504 1.90477 R36 1.88973 0.01592 0.00000 0.02134 0.02134 1.91106 R37 1.88973 0.01359 0.00000 0.01822 0.01822 1.90795 R38 1.81414 -0.00346 0.00000 -0.00409 -0.00409 1.81004 R39 1.81414 -0.00250 0.00000 -0.00295 -0.00295 1.81119 R40 1.81414 -0.00799 0.00000 -0.00944 -0.00944 1.80470 R41 1.81414 -0.00235 0.00000 -0.00278 -0.00278 1.81136 R42 1.81414 -0.00470 0.00000 -0.00555 -0.00555 1.80858 A1 2.12786 0.00158 0.00000 0.02568 0.01610 2.14396 A2 1.86287 0.01688 0.00000 0.08779 0.07661 1.93948 A3 1.86287 0.02379 0.00000 0.10803 0.09738 1.96025 A4 1.92104 0.00529 0.00000 0.01592 0.01607 1.93711 A5 1.92652 -0.00098 0.00000 -0.00050 -0.00078 1.92573 A6 1.99014 -0.00106 0.00000 -0.00160 -0.00157 1.98858 A7 1.89483 -0.00108 0.00000 -0.00342 -0.00337 1.89146 A8 1.89399 -0.00613 0.00000 -0.02504 -0.02506 1.86893 A9 1.83350 0.00370 0.00000 0.01380 0.01384 1.84733 A10 1.90082 -0.00882 0.00000 -0.01558 -0.01552 1.88530 A11 1.86573 0.00290 0.00000 0.00599 0.00604 1.87177 A12 1.86573 0.00392 0.00000 0.00966 0.00971 1.87544 A13 1.86573 0.00626 0.00000 0.02269 0.02272 1.88845 A14 1.86573 0.00611 0.00000 0.02276 0.02279 1.88852 A15 2.09440 -0.01111 0.00000 -0.04547 -0.04553 2.04887 A16 1.90854 -0.00294 0.00000 -0.00358 -0.00372 1.90481 A17 1.92216 0.00141 0.00000 0.00392 0.00388 1.92605 A18 1.93049 -0.00142 0.00000 -0.00412 -0.00414 1.92636 A19 1.89945 -0.00015 0.00000 -0.00041 -0.00008 1.89937 A20 1.87390 0.00657 0.00000 0.01314 0.01277 1.88667 A21 1.92834 -0.00337 0.00000 -0.00869 -0.00846 1.91987 A22 1.87339 0.00155 0.00000 0.00373 0.00384 1.87723 A23 1.91911 -0.00710 0.00000 -0.01824 -0.01838 1.90073 A24 1.92629 0.00359 0.00000 0.00999 0.01001 1.93630 A25 1.90046 0.00713 0.00000 0.02347 0.02365 1.92412 A26 1.94445 -0.00456 0.00000 -0.01477 -0.01488 1.92957 A27 1.89993 -0.00066 0.00000 -0.00417 -0.00408 1.89585 A28 1.93573 0.00000 0.00000 0.00051 0.00029 1.93601 A29 1.96182 -0.00187 0.00000 -0.00909 -0.00920 1.95262 A30 1.83941 0.00537 0.00000 0.02343 0.02354 1.86295 A31 1.84912 0.00482 0.00000 0.01843 0.01875 1.86787 A32 1.95321 -0.00349 0.00000 -0.01032 -0.01041 1.94280 A33 1.92687 -0.00520 0.00000 -0.02446 -0.02445 1.90242 A34 1.97316 -0.00304 0.00000 -0.01388 -0.01374 1.95942 A35 1.91303 0.00243 0.00000 0.00237 0.00257 1.91560 A36 1.99026 -0.01454 0.00000 -0.05516 -0.05472 1.93553 A37 1.79388 -0.00224 0.00000 0.00032 -0.00007 1.79381 A38 1.87979 0.01149 0.00000 0.04175 0.04089 1.92069 A39 1.90259 0.00768 0.00000 0.03252 0.03187 1.93446 A40 1.95008 0.00091 0.00000 -0.00024 -0.00035 1.94972 A41 1.93124 -0.00389 0.00000 -0.01040 -0.01044 1.92080 A42 1.88107 0.00351 0.00000 0.01833 0.01819 1.89926 A43 1.94479 -0.00186 0.00000 -0.01336 -0.01356 1.93123 A44 1.86647 0.00201 0.00000 0.01412 0.01405 1.88051 A45 1.88676 -0.00030 0.00000 -0.00662 -0.00650 1.88027 A46 1.86444 0.00327 0.00000 0.01081 0.01116 1.87560 A47 2.00020 -0.00884 0.00000 -0.03266 -0.03378 1.96641 A48 1.90414 0.00234 0.00000 0.00711 0.00727 1.91141 A49 1.97134 -0.00034 0.00000 -0.00819 -0.00790 1.96345 A50 1.93539 -0.00499 0.00000 -0.01334 -0.01350 1.92189 A51 1.78796 0.00845 0.00000 0.03651 0.03695 1.82491 A52 1.91868 0.01415 0.00000 0.03199 0.03159 1.95026 A53 1.90824 -0.00643 0.00000 -0.01719 -0.01748 1.89077 A54 1.90146 -0.00336 0.00000 -0.00520 -0.00459 1.89687 A55 1.89406 -0.00484 0.00000 -0.00923 -0.00838 1.88567 A56 1.91553 -0.00506 0.00000 -0.01571 -0.01608 1.89945 A57 1.92589 0.00566 0.00000 0.01563 0.01547 1.94136 A58 1.89138 -0.00817 0.00000 -0.02337 -0.02346 1.86792 A59 1.90620 0.01386 0.00000 0.04232 0.04191 1.94811 A60 1.95695 -0.00525 0.00000 -0.02484 -0.02487 1.93208 A61 1.99290 -0.00853 0.00000 -0.03069 -0.03022 1.96267 A62 1.86646 0.00331 0.00000 0.00724 0.00663 1.87309 A63 1.85096 0.00446 0.00000 0.02799 0.02817 1.87913 A64 2.13625 -0.01773 0.00000 -0.04828 -0.04396 2.09229 A65 1.81407 0.01877 0.00000 0.06760 0.06645 1.88053 A66 1.81407 -0.00195 0.00000 0.00021 0.00019 1.81427 A67 2.14478 -0.00271 0.00000 -0.02389 -0.02011 2.12466 A68 1.81215 0.00714 0.00000 0.04945 0.04797 1.86012 A69 1.81215 0.01164 0.00000 0.05857 0.05659 1.86873 A70 1.91063 0.01327 0.00000 0.04246 0.04190 1.95253 A71 1.91063 0.00831 0.00000 0.02778 0.02721 1.93785 A72 1.91063 -0.00594 0.00000 -0.01117 -0.01220 1.89843 A73 1.98474 -0.00050 0.00000 -0.00479 -0.00491 1.97983 A74 1.93133 0.00686 0.00000 0.01849 0.01856 1.94988 A75 1.91063 -0.00665 0.00000 -0.01969 -0.01969 1.89095 A76 1.91063 -0.00661 0.00000 -0.01956 -0.01956 1.89107 A77 1.91063 0.00518 0.00000 0.01531 0.01531 1.92595 A78 1.91063 -0.00600 0.00000 -0.01776 -0.01776 1.89287 A79 1.91063 -0.00512 0.00000 -0.01513 -0.01513 1.89550 D1 0.12815 0.01737 0.00000 0.08826 0.08764 0.21579 D2 -1.91102 0.01488 0.00000 0.06035 0.06016 -1.85086 D3 -2.01488 -0.03295 0.00000 -0.16466 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0.00416 0.00416 3.00518 D41 -1.27221 0.00305 0.00000 0.01524 0.01516 -1.25704 D42 0.99105 -0.00261 0.00000 -0.01125 -0.01118 0.97987 D43 1.10857 -0.00496 0.00000 -0.01548 -0.01535 1.09323 D44 -3.10980 0.00058 0.00000 0.00476 0.00499 -3.10481 D45 -1.01353 -0.00251 0.00000 -0.00573 -0.00553 -1.01906 D46 -0.97787 -0.00382 0.00000 -0.01516 -0.01531 -0.99318 D47 1.08694 0.00172 0.00000 0.00509 0.00503 1.09197 D48 -3.09998 -0.00137 0.00000 -0.00541 -0.00549 -3.10547 D49 -3.11446 0.00043 0.00000 -0.00406 -0.00448 -3.11894 D50 -1.04964 0.00597 0.00000 0.01618 0.01585 -1.03379 D51 1.04662 0.00289 0.00000 0.00569 0.00533 1.05196 D52 -1.09751 0.00436 0.00000 0.01621 0.01612 -1.08139 D53 2.98815 0.00846 0.00000 0.04146 0.04108 3.02924 D54 0.99563 0.00157 0.00000 0.01041 0.01049 1.00612 D55 1.00288 0.00423 0.00000 0.01858 0.01857 1.02145 D56 -1.19464 0.00833 0.00000 0.04383 0.04353 -1.15111 D57 3.09602 0.00144 0.00000 0.01279 0.01293 3.10895 D58 3.09044 0.00387 0.00000 0.01547 0.01572 3.10616 D59 0.89293 0.00797 0.00000 0.04072 0.04068 0.93360 D60 -1.09960 0.00108 0.00000 0.00968 0.01008 -1.08952 D61 1.04722 -0.00319 0.00000 -0.00867 -0.00861 1.03861 D62 -3.10739 0.00288 0.00000 0.00792 0.00814 -3.09925 D63 -1.06573 0.00571 0.00000 0.02977 0.02978 -1.03594 D64 -1.04474 -0.00036 0.00000 -0.00640 -0.00635 -1.05109 D65 1.08384 0.00571 0.00000 0.01018 0.01040 1.09424 D66 3.12550 0.00854 0.00000 0.03204 0.03204 -3.12564 D67 -3.09811 -0.00629 0.00000 -0.01707 -0.01688 -3.11499 D68 -0.96953 -0.00023 0.00000 -0.00048 -0.00013 -0.96966 D69 1.07213 0.00260 0.00000 0.02137 0.02151 1.09365 D70 -2.55353 -0.00585 0.00000 -0.02807 -0.02851 -2.58204 D71 -0.51341 0.01195 0.00000 0.07331 0.07358 -0.43984 D72 -0.47233 -0.00623 0.00000 -0.02679 -0.02765 -0.49998 D73 1.56779 0.01157 0.00000 0.07459 0.07444 1.64222 D74 1.59668 -0.00438 0.00000 -0.02432 -0.02494 1.57174 D75 -2.64639 0.01341 0.00000 0.07706 0.07715 -2.56924 D76 -1.11666 -0.00411 0.00000 -0.00777 -0.00784 -1.12450 D77 0.94980 0.00076 0.00000 0.00993 0.01001 0.95982 D78 3.04947 -0.00320 0.00000 -0.01000 -0.01005 3.03943 D79 3.08967 -0.00043 0.00000 -0.00100 -0.00116 3.08852 D80 -1.12704 0.00443 0.00000 0.01669 0.01670 -1.11035 D81 0.97263 0.00048 0.00000 -0.00324 -0.00337 0.96926 D82 0.99402 -0.00142 0.00000 -0.00192 -0.00201 0.99201 D83 3.06049 0.00345 0.00000 0.01577 0.01584 3.07633 D84 -1.12303 -0.00051 0.00000 -0.00416 -0.00422 -1.12725 D85 -3.12667 -0.00106 0.00000 -0.00505 -0.00497 -3.13164 D86 -1.07864 0.00092 0.00000 0.00275 0.00273 -1.07591 D87 1.04434 -0.00069 0.00000 -0.00347 -0.00352 1.04082 D88 3.13730 0.00245 0.00000 0.00388 0.00408 3.14138 D89 1.07660 0.00238 0.00000 0.00760 0.00766 1.08426 D90 -0.93099 -0.00981 0.00000 -0.04575 -0.04598 -0.97697 D91 1.00378 0.00168 0.00000 0.00301 0.00318 1.00695 D92 -1.05692 0.00161 0.00000 0.00672 0.00676 -1.05016 D93 -3.06452 -0.01058 0.00000 -0.04662 -0.04688 -3.11139 D94 -1.09722 0.00695 0.00000 0.02697 0.02708 -1.07014 D95 3.12526 0.00688 0.00000 0.03069 0.03066 -3.12726 D96 1.11767 -0.00531 0.00000 -0.02266 -0.02298 1.09469 D97 -1.00061 -0.00073 0.00000 -0.00723 -0.00702 -1.00763 D98 1.11618 0.00133 0.00000 0.00017 0.00020 1.11637 D99 -3.04895 -0.00286 0.00000 -0.01476 -0.01483 -3.06378 D100 3.09932 0.00110 0.00000 0.01338 0.01343 3.11276 D101 -1.00592 -0.00357 0.00000 -0.01198 -0.01200 -1.01792 D102 1.05368 -0.00401 0.00000 -0.01488 -0.01499 1.03869 D103 -1.08127 -0.00251 0.00000 -0.00146 -0.00136 -1.08262 D104 1.09667 -0.00717 0.00000 -0.02682 -0.02679 1.06988 D105 -3.12691 -0.00762 0.00000 -0.02972 -0.02978 3.12650 D106 0.90977 0.01252 0.00000 0.05902 0.05911 0.96888 D107 3.08771 0.00785 0.00000 0.03366 0.03368 3.12139 D108 -1.13587 0.00741 0.00000 0.03076 0.03069 -1.10518 D109 -2.92173 -0.00056 0.00000 0.00084 0.00075 -2.92097 D110 1.15659 0.00491 0.00000 0.02610 0.02700 1.18359 D111 -0.77778 -0.00176 0.00000 -0.01009 -0.01091 -0.78869 D112 1.13287 -0.00086 0.00000 -0.01142 -0.01118 1.12169 D113 -2.93556 -0.01002 0.00000 -0.05107 -0.05158 -2.98714 D114 -0.94005 -0.00289 0.00000 -0.01909 -0.01906 -0.95911 D115 -1.03750 0.00495 0.00000 0.01242 0.01262 -1.02489 D116 1.17725 -0.00421 0.00000 -0.02723 -0.02779 1.14946 D117 -3.11043 0.00293 0.00000 0.00474 0.00473 -3.10570 D118 -3.09589 0.00512 0.00000 0.01925 0.01957 -3.07632 D119 -0.88113 -0.00404 0.00000 -0.02041 -0.02084 -0.90197 D120 1.11437 0.00310 0.00000 0.01157 0.01168 1.12606 D121 -1.10919 0.00176 0.00000 0.00973 0.00945 -1.09974 D122 1.07175 -0.00131 0.00000 -0.00810 -0.00821 1.06354 D123 3.11787 -0.00011 0.00000 -0.00258 -0.00275 3.11512 D124 -0.81616 -0.00279 0.00000 -0.00746 -0.00626 -0.82242 D125 -2.89370 -0.00149 0.00000 -0.00497 -0.00404 -2.89774 D126 1.28350 -0.00245 0.00000 -0.01045 -0.00960 1.27390 D127 -2.95691 0.00008 0.00000 0.01055 0.01100 -2.94591 D128 1.24873 0.00138 0.00000 0.01304 0.01322 1.26196 D129 -0.85725 0.00042 0.00000 0.00756 0.00766 -0.84959 D130 1.24343 0.00104 0.00000 0.00821 0.00846 1.25189 D131 -0.83411 0.00234 0.00000 0.01070 0.01068 -0.82343 D132 -2.94009 0.00138 0.00000 0.00522 0.00512 -2.93497 D133 0.29605 -0.00920 0.00000 -0.05021 -0.04960 0.24645 D134 2.33522 0.00346 0.00000 0.01076 0.01132 2.34654 D135 2.38226 -0.01159 0.00000 -0.05784 -0.05747 2.32479 D136 -1.86175 0.00107 0.00000 0.00314 0.00344 -1.85830 D137 -1.79507 -0.01070 0.00000 -0.05389 -0.05329 -1.84836 D138 0.24411 0.00195 0.00000 0.00708 0.00763 0.25173 D139 -3.07792 0.00588 0.00000 0.01587 0.01571 -3.06220 D140 1.11253 -0.00460 0.00000 -0.00727 -0.00725 1.10528 D141 -0.98690 0.00120 0.00000 0.00831 0.00846 -0.97844 Item Value Threshold Converged? Maximum Force 0.042740 0.000450 NO RMS Force 0.009555 0.000300 NO Maximum Displacement 0.498903 0.001800 NO RMS Displacement 0.070822 0.001200 NO Predicted change in Energy=-6.631415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702456 -0.715066 -2.084613 2 6 0 -5.031679 -3.495693 1.530286 3 6 0 -3.915685 -6.649842 0.565847 4 6 0 -5.288845 -2.719677 -0.790391 5 6 0 -6.189099 -3.906414 -1.089186 6 6 0 -5.804426 -5.041283 -0.112206 7 6 0 -4.324529 -5.536942 -0.376040 8 6 0 -3.483643 -4.272204 -0.086802 9 6 0 -3.838065 -3.112515 -1.056791 10 6 0 -2.893122 -1.952855 -0.934981 11 6 0 -5.427754 -2.298949 0.690046 12 7 0 -3.389388 -0.763507 -1.659760 13 7 0 -5.626657 -1.581272 -1.674071 14 7 0 -4.781210 -0.460818 -3.504739 15 8 0 -5.865998 -4.615089 1.248940 16 8 0 -3.660048 -3.869292 1.258512 17 8 0 -5.097740 -3.275277 2.869146 18 8 0 -7.555149 -3.516861 -0.884672 19 8 0 -4.181646 -5.937197 -1.718454 20 8 0 -1.648257 -2.328859 -1.506849 21 8 0 -4.658233 -1.175587 0.999700 22 8 0 -4.700485 -7.803121 0.254635 23 1 0 -4.166904 -6.330941 1.566225 24 1 0 -2.877714 -6.882185 0.362934 25 1 0 -6.072193 -4.232423 -2.116121 26 1 0 -6.518530 -5.838115 -0.264060 27 1 0 -2.436723 -4.509767 -0.225202 28 1 0 -3.734669 -3.441845 -2.086006 29 1 0 -2.784066 -1.703770 0.110204 30 1 0 -6.468560 -2.041147 0.856314 31 1 0 -3.247900 -0.001612 -1.005231 32 1 0 -6.048880 -1.966368 -2.504381 33 1 0 -5.735801 -0.329092 -3.811518 34 1 0 -4.243270 0.355472 -3.757063 35 1 0 -8.115059 -4.273193 -1.066515 36 1 0 -4.250264 -5.182179 -2.299205 37 1 0 -1.022395 -1.616556 -1.366499 38 1 0 -4.366615 -8.544817 0.758999 39 1 0 -4.204316 -3.216148 3.209354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.572502 0.000000 3 C 6.547176 3.481988 0.000000 4 C 2.457098 2.460463 4.378486 0.000000 5 C 3.658645 2.893086 3.928606 1.519237 0.000000 6 C 4.880664 2.384065 2.571879 2.472976 1.546089 7 C 5.129575 2.881117 1.514216 3.006422 2.577561 8 C 4.257933 2.369464 2.503152 2.482767 2.908277 9 C 2.747972 2.874806 3.892513 1.526451 2.481671 10 C 2.475371 3.609892 5.035852 2.519605 3.834532 11 C 3.276199 1.514951 4.607825 1.545316 2.515802 12 N 1.380940 4.509807 6.315002 2.861878 4.247564 13 N 1.331543 3.779803 5.799573 1.480194 2.462664 14 N 1.444854 5.884274 7.458071 3.567608 4.437249 15 O 5.260855 1.424181 2.900096 2.843337 2.464437 16 O 4.712987 1.447345 2.876906 2.858776 3.450966 17 O 5.590229 1.358489 4.253250 3.706403 4.154250 18 O 4.174659 3.492904 5.016500 2.404273 1.435155 19 O 5.260795 4.151844 2.407618 3.526985 2.924026 20 O 3.502324 4.693957 5.301716 3.730943 4.825181 21 O 3.118817 2.409124 5.541397 2.446694 3.763564 22 O 7.464089 4.504543 1.429272 5.222993 4.382484 23 H 6.719635 2.964415 1.079613 4.455740 4.125387 24 H 6.881390 4.179785 1.082839 4.946735 4.682856 25 H 3.774782 3.862865 4.205638 2.158610 1.083764 26 H 5.732205 3.304140 2.849991 3.393199 2.126224 27 H 4.794863 3.293005 2.719009 3.414449 3.897542 28 H 2.893430 3.842226 4.166093 2.148397 2.689554 29 H 3.078145 3.206148 5.094291 2.849044 4.228998 30 H 3.677862 2.152806 5.276515 2.136298 2.709666 31 H 1.946744 4.671115 6.863904 3.405803 4.889292 32 H 1.885423 4.433066 5.992641 2.020616 2.405455 33 H 2.049140 6.249641 7.901013 3.878385 4.518163 34 H 2.038135 6.588560 8.238282 4.398968 5.391428 35 H 5.034149 4.105498 5.093899 3.236842 1.960705 36 H 4.495067 4.256741 3.236433 3.069053 2.617404 37 H 3.856322 5.291208 6.118746 4.444251 5.658196 38 H 8.336901 5.150810 1.957441 6.097817 5.315264 39 H 5.876193 1.892602 4.343005 4.173804 4.784692 6 7 8 9 10 6 C 0.000000 7 C 1.582840 0.000000 8 C 2.445028 1.546062 0.000000 9 C 2.911866 2.564745 1.552860 0.000000 10 C 4.323313 3.899618 2.539194 1.500855 0.000000 11 C 2.881994 3.583050 2.876943 2.498088 3.030652 12 N 5.150408 5.030716 3.846302 2.466317 1.478558 13 N 3.800355 4.362080 3.788542 2.434091 2.855966 14 N 5.791106 5.980330 5.281349 3.730077 3.520612 15 O 1.427638 2.422086 2.752707 3.418573 4.549175 16 O 2.801926 2.427828 1.415389 2.442341 3.012030 17 O 3.536473 4.030411 3.512378 4.126288 4.591353 18 O 2.446548 3.844001 4.217145 3.742972 4.917636 19 O 2.452776 1.408082 2.433454 2.921417 4.260177 20 O 5.155193 4.328158 3.026841 2.368951 1.420599 21 O 4.182547 4.585350 3.485569 2.941686 2.731804 22 O 2.996833 2.382156 3.750288 4.946251 6.237577 23 H 2.676159 2.104204 2.727222 4.164927 5.200596 24 H 3.490032 2.109274 2.716876 4.141052 5.097364 25 H 2.177528 2.789979 3.289425 2.714352 4.086321 26 H 1.080715 2.217405 3.419655 3.904128 5.356208 27 H 3.411261 2.154449 1.082419 2.146535 2.692561 28 H 3.276886 2.767914 2.179295 1.085556 2.061589 29 H 4.506776 4.159647 2.669283 2.111244 1.079976 30 H 3.221789 4.282073 3.844063 3.424515 4.000036 31 H 5.721154 5.674054 4.374591 3.166807 1.984478 32 H 3.903506 4.500246 4.212127 2.880429 3.524487 33 H 5.991190 6.396553 5.873147 4.351708 4.357969 34 H 6.696802 6.794002 5.955102 4.413909 3.887855 35 H 2.615280 4.054866 4.733905 4.431699 5.715759 36 H 2.686677 1.957022 2.512069 2.448880 3.759186 37 H 6.014135 5.220586 3.840291 3.203405 1.949083 38 H 3.886007 3.215183 4.444124 5.752075 6.963815 39 H 4.113907 4.272655 3.535430 4.283091 4.526660 11 12 13 14 15 11 C 0.000000 12 N 3.469021 0.000000 13 N 2.478643 2.382083 0.000000 14 N 4.625254 2.330824 2.306848 0.000000 15 O 2.422587 5.424834 4.219635 6.405639 0.000000 16 O 2.431855 4.270301 4.207449 5.963495 2.328631 17 O 2.410519 5.453297 4.877522 6.974796 2.238389 18 O 2.913565 5.053246 2.844070 4.888649 2.934559 19 O 4.537677 5.234328 4.589565 5.791461 3.659295 20 O 4.371709 2.346326 4.051483 4.158911 5.532682 21 O 1.396420 2.975315 2.872538 4.562454 3.653902 22 O 5.569059 7.412156 6.579446 8.249172 3.537034 23 H 4.314440 6.481345 5.932095 7.781414 2.435516 24 H 5.255070 6.464621 6.309180 7.734091 3.854163 25 H 3.468170 4.408979 2.724429 4.221363 3.393020 26 H 3.824370 6.123002 4.572119 6.514262 2.052014 27 H 3.830361 4.123104 4.566287 5.713665 3.734182 28 H 3.446624 2.733935 2.685338 3.463319 4.128066 29 H 2.771198 2.093628 3.358417 4.312926 4.389852 30 H 1.085073 4.176636 2.706128 4.935927 2.672530 31 H 3.592142 1.014352 2.932773 2.968072 5.763671 32 H 3.271204 3.038612 1.007961 2.207801 4.597455 33 H 4.923343 3.213166 2.479626 1.011290 6.632869 34 H 5.312790 2.525849 3.162847 1.009642 7.238771 35 H 3.768920 5.916233 3.715872 5.620827 3.245998 36 H 4.316842 4.546941 3.905353 4.901681 3.939736 37 H 4.909402 2.533051 4.614658 4.476214 6.268350 38 H 6.335743 8.206958 7.483214 9.148902 4.234496 39 H 2.947026 5.512515 5.342631 7.280364 2.925995 16 17 18 19 20 16 O 0.000000 17 O 2.239186 0.000000 18 O 4.459738 4.493147 0.000000 19 O 3.662051 5.382482 4.234825 0.000000 20 O 3.750661 5.651900 6.057213 4.413949 0.000000 21 O 2.884338 2.845469 4.174272 5.503492 4.083231 22 O 4.191096 5.243554 5.274387 2.764769 6.510489 23 H 2.532056 3.449804 5.040451 3.308227 5.639506 24 H 3.239079 4.921321 5.895789 2.631618 5.073503 25 H 4.163948 5.169001 2.056126 2.576541 4.854481 26 H 3.790173 4.289961 2.616860 2.754288 6.130168 27 H 2.026855 4.263798 5.255383 2.704092 2.649652 28 H 3.372548 5.141910 4.005609 2.561575 2.434600 29 H 2.602968 3.928674 5.200030 4.818622 2.072597 30 H 3.375148 2.730150 2.527734 5.199866 5.376118 31 H 4.500373 5.399036 5.560927 6.050764 2.868198 32 H 4.846339 5.611836 2.701173 4.457772 4.526804 33 H 6.522804 7.329283 4.694499 6.184428 5.100841 34 H 6.583675 7.603888 5.849286 6.614939 4.359265 35 H 5.041430 5.058604 0.958438 4.320379 6.767116 36 H 3.837887 5.573719 3.961875 0.955004 3.942044 37 H 4.350025 6.107412 6.820571 5.364017 0.958528 38 H 4.754922 5.723226 6.176467 3.601620 7.152739 39 H 2.128052 0.957834 5.299015 5.629201 5.437213 21 22 23 24 25 21 O 0.000000 22 O 6.669417 0.000000 23 H 5.209610 2.042618 0.000000 24 H 6.011737 2.045078 1.847644 0.000000 25 H 4.588232 4.500217 4.646889 4.834423 0.000000 26 H 5.176578 2.726827 3.020425 3.839108 2.491504 27 H 4.189540 4.025053 3.085355 2.483696 4.107206 28 H 3.938334 5.043028 4.676804 4.309016 2.467781 29 H 2.140719 6.394967 5.044101 5.185425 4.707695 30 H 2.011725 6.057100 4.919749 6.047583 3.714050 31 H 2.717904 8.034975 6.893284 7.025041 5.206772 32 H 3.851988 6.595304 6.257888 6.514833 2.299195 33 H 5.002551 8.571265 8.209978 8.278752 4.268902 34 H 5.014292 9.103045 8.547009 8.439361 5.204463 35 H 5.080754 5.085779 5.172386 6.023284 2.297093 36 H 5.205958 3.687023 4.033379 3.443965 2.062761 37 H 4.360352 7.377670 6.380771 5.844656 5.736301 38 H 7.378925 0.957060 2.364898 2.266724 5.456377 39 H 3.041793 5.478765 3.521819 4.827194 5.734323 26 27 28 29 30 26 H 0.000000 27 H 4.292688 0.000000 28 H 4.100180 2.507531 0.000000 29 H 5.583825 2.847238 2.957682 0.000000 30 H 3.959129 4.849688 4.253629 3.774387 0.000000 31 H 6.731354 4.646495 3.638712 2.087266 4.242370 32 H 4.497781 4.971037 2.776264 4.190945 3.387623 33 H 6.598973 6.420562 4.083032 5.097291 5.025606 34 H 7.465815 6.277595 4.179800 4.617955 5.654993 35 H 2.375251 5.745196 4.573655 6.033746 3.374946 36 H 3.117226 2.835941 1.827582 4.478205 4.974357 37 H 7.017437 3.416658 3.347506 2.300379 5.897617 38 H 3.606054 4.579822 5.876541 7.051618 6.835596 39 H 4.928986 4.073574 5.320934 3.729494 3.470479 31 32 33 34 35 31 H 0.000000 32 H 3.735399 0.000000 33 H 3.764590 2.118324 0.000000 34 H 2.948025 3.196933 1.642938 0.000000 35 H 6.476064 3.414381 5.362075 6.607144 0.000000 36 H 5.432990 3.690333 5.295882 5.726341 4.157213 37 H 2.773343 5.165529 5.463686 4.469645 7.579815 38 H 8.794907 7.533635 9.500654 9.981242 5.969096 39 H 5.386158 6.132791 7.744235 7.828726 5.890188 36 37 38 39 36 H 0.000000 37 H 4.899260 0.000000 38 H 4.546810 7.981375 0.000000 39 H 5.849069 5.798426 5.867307 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.169015 0.024430 0.537936 2 6 0 0.923041 1.460820 -0.911075 3 6 0 3.207474 -1.118841 -0.410125 4 6 0 -0.751662 0.461588 0.589186 5 6 0 0.275544 0.415149 1.707564 6 6 0 1.674230 0.337942 1.053264 7 6 0 1.846241 -1.011707 0.244410 8 6 0 0.751400 -0.901398 -0.841621 9 6 0 -0.669658 -0.830394 -0.219586 10 6 0 -1.754236 -0.936589 -1.251563 11 6 0 -0.470406 1.656334 -0.349686 12 7 0 -3.080311 -0.603660 -0.688698 13 7 0 -2.117959 0.567973 1.148549 14 7 0 -4.004809 -0.725077 1.447491 15 8 0 1.890601 1.407391 0.132604 16 8 0 0.993889 0.225850 -1.662498 17 8 0 1.314284 2.439473 -1.768198 18 8 0 0.160626 1.609905 2.494343 19 8 0 1.606188 -2.113651 1.087493 20 8 0 -1.798125 -2.277972 -1.717253 21 8 0 -1.422355 1.772618 -1.364704 22 8 0 4.187128 -1.237471 0.623810 23 1 0 3.383249 -0.192808 -0.936558 24 1 0 3.217220 -2.032149 -0.991773 25 1 0 0.108828 -0.440589 2.351352 26 1 0 2.396741 0.411062 1.853624 27 1 0 0.792881 -1.781801 -1.469952 28 1 0 -0.832963 -1.679821 0.436338 29 1 0 -1.534724 -0.250285 -2.056018 30 1 0 -0.518538 2.558155 0.251801 31 1 0 -3.492607 0.011718 -1.381684 32 1 0 -2.089313 0.174875 2.076255 33 1 0 -4.154722 -0.229772 2.316345 34 1 0 -4.901580 -0.929095 1.030890 35 1 0 0.817549 1.576490 3.191438 36 1 0 0.685872 -2.143736 1.340762 37 1 0 -2.440668 -2.332057 -2.426469 38 1 0 5.034251 -1.428194 0.221352 39 1 0 1.314468 2.080195 -2.656097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4693261 0.2600695 0.2510530 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2251.8464250825 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2251.8072865129 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53579 LenP2D= 111363. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.01D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999080 0.042183 -0.001063 -0.007706 Ang= 4.92 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17078988. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2359. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 2384 2064. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2341 395. Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1195.47091130 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53579 LenP2D= 111363. 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 0.021301278 -0.074954365 -0.076888230 2 6 0.013666255 -0.019756225 -0.005941571 3 6 -0.020090161 -0.013190553 -0.019996919 4 6 0.004752595 0.014148500 0.013642233 5 6 -0.017619719 0.004241153 0.016518466 6 6 0.020090698 0.002537369 0.001077205 7 6 -0.023216193 0.026488016 -0.003803558 8 6 0.005787167 0.004462689 -0.004685657 9 6 -0.002623625 -0.013399448 0.004978432 10 6 0.011069368 -0.005207761 0.003489877 11 6 0.023184043 0.052196802 0.008875370 12 7 -0.010499287 0.029382518 0.029831839 13 7 0.015965065 -0.003726272 -0.011198843 14 7 -0.015538192 0.029375787 0.058464359 15 8 -0.004807171 0.001159686 -0.005405027 16 8 -0.012832374 0.002960686 -0.004055678 17 8 -0.005881262 -0.002091865 0.004089102 18 8 0.013102394 -0.001270762 -0.004303529 19 8 0.005062977 -0.011019052 0.003460772 20 8 -0.011330321 0.001235864 -0.001622499 21 8 -0.013479144 -0.022018417 -0.011158089 22 8 -0.000153678 0.001169075 -0.000780606 23 1 0.011392068 0.002281683 0.007263646 24 1 0.008647920 0.003047234 0.008382969 25 1 0.001316593 -0.004360757 -0.006295874 26 1 -0.001853734 -0.006482582 0.005380962 27 1 0.005803602 -0.000560145 0.002683977 28 1 0.000309972 -0.004310678 -0.005856177 29 1 -0.000199431 0.003746547 0.003009232 30 1 -0.011750135 -0.010851586 0.002998507 31 1 0.006786049 0.008072430 -0.005584005 32 1 -0.021230565 0.006391495 0.001710601 33 1 -0.002718619 0.000475336 -0.004123099 34 1 0.006564456 -0.001081675 -0.003890308 35 1 0.000582371 0.000329517 -0.000319978 36 1 0.001161185 -0.001259535 -0.000282821 37 1 -0.000421088 -0.001085609 0.001293957 38 1 -0.000223328 0.001869936 0.000358391 39 1 -0.000078028 0.001054964 -0.001317429 ------------------------------------------------------------------- Cartesian Forces: Max 0.076888230 RMS 0.016009625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043900175 RMS 0.005755433 Search for a local minimum. Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.21D-02 DEPred=-6.63D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 5.0454D-01 1.7342D+00 Trust test= 9.37D-01 RLast= 5.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00768 0.00885 0.00991 0.01092 Eigenvalues --- 0.01125 0.01250 0.01298 0.01406 0.01476 Eigenvalues --- 0.01654 0.01992 0.02204 0.02556 0.03036 Eigenvalues --- 0.03175 0.03372 0.03619 0.03987 0.04229 Eigenvalues --- 0.04547 0.04713 0.04878 0.04904 0.04963 Eigenvalues --- 0.05161 0.05245 0.05311 0.05440 0.05519 Eigenvalues --- 0.05808 0.05833 0.06024 0.06061 0.06106 Eigenvalues --- 0.06190 0.06604 0.06648 0.06829 0.07639 Eigenvalues --- 0.07686 0.07846 0.08326 0.08751 0.09224 Eigenvalues --- 0.09912 0.10486 0.10534 0.10843 0.10934 Eigenvalues --- 0.11534 0.11895 0.12404 0.13067 0.13491 Eigenvalues --- 0.15088 0.15397 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16218 0.16668 Eigenvalues --- 0.17952 0.20910 0.21177 0.21638 0.22285 Eigenvalues --- 0.23436 0.25024 0.25534 0.25833 0.25973 Eigenvalues --- 0.28310 0.29464 0.30447 0.30628 0.31949 Eigenvalues --- 0.33030 0.33618 0.34857 0.35242 0.36944 Eigenvalues --- 0.37220 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37454 0.38173 0.39277 Eigenvalues --- 0.40113 0.40208 0.41060 0.45190 0.47651 Eigenvalues --- 0.47688 0.47688 0.48002 0.51885 0.53271 Eigenvalues --- 0.55470 0.55473 0.55473 0.55473 0.55624 Eigenvalues --- 0.59878 RFO step: Lambda=-4.27267387D-02 EMin= 5.15896509D-03 Quartic linear search produced a step of 1.54304. Iteration 1 RMS(Cart)= 0.08155200 RMS(Int)= 0.02446447 Iteration 2 RMS(Cart)= 0.04222309 RMS(Int)= 0.00722940 Iteration 3 RMS(Cart)= 0.00338985 RMS(Int)= 0.00695857 Iteration 4 RMS(Cart)= 0.00003604 RMS(Int)= 0.00695853 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00695853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60960 0.00287 0.06210 -0.06570 0.00365 2.61325 R2 2.51625 -0.00455 0.02869 -0.05673 -0.01853 2.49772 R3 2.73038 -0.04390 -0.07332 -0.16948 -0.24280 2.48757 R4 2.86284 0.00903 0.03825 0.01578 0.05498 2.91782 R5 2.69131 -0.00422 -0.02540 0.00634 -0.01947 2.67184 R6 2.73509 -0.00917 -0.04524 -0.00122 -0.04702 2.68806 R7 2.56717 0.00285 -0.00811 0.02148 0.01337 2.58054 R8 2.86145 0.00044 -0.01365 0.02009 0.00644 2.86790 R9 2.70093 -0.00213 -0.00136 -0.00949 -0.01086 2.69008 R10 2.04017 0.00475 0.02803 -0.00724 0.02079 2.06097 R11 2.04627 0.00606 0.03744 -0.01130 0.02614 2.07240 R12 2.87094 0.00099 0.00326 0.00806 0.01160 2.88254 R13 2.88457 -0.00103 0.00090 0.01118 0.00466 2.88923 R14 2.92022 0.00123 -0.03207 0.05590 0.02443 2.94465 R15 2.79716 -0.00228 -0.00773 -0.01193 -0.01699 2.78017 R16 2.92169 -0.00231 -0.00849 -0.01585 -0.02521 2.89648 R17 2.71205 -0.01393 -0.07526 0.01206 -0.06320 2.64885 R18 2.04802 0.00742 0.04013 -0.00684 0.03329 2.08131 R19 2.99113 -0.01088 -0.05548 -0.02916 -0.08381 2.90732 R20 2.69785 -0.00787 -0.03949 -0.00528 -0.04485 2.65299 R21 2.04226 0.00525 0.03124 -0.00833 0.02292 2.06517 R22 2.92163 0.00213 0.02312 -0.01623 0.00701 2.92864 R23 2.66089 0.00110 0.01525 -0.01309 0.00216 2.66305 R24 2.93448 -0.00853 -0.04398 -0.00671 -0.05081 2.88367 R25 2.67470 -0.00312 -0.02830 0.02433 -0.00454 2.67016 R26 2.04548 0.00539 0.03621 -0.01360 0.02261 2.06809 R27 2.83620 0.00355 0.03142 -0.00270 0.02013 2.85633 R28 2.05140 0.00689 0.04536 -0.01627 0.02909 2.08050 R29 2.79407 0.00472 0.02500 0.00330 0.02657 2.82064 R30 2.68454 -0.01020 -0.06487 0.02352 -0.04135 2.64320 R31 2.04086 0.00376 0.02909 -0.01419 0.01490 2.05576 R32 2.63885 -0.02761 -0.10018 -0.02316 -0.12335 2.51551 R33 2.05049 0.00915 0.04395 -0.00165 0.04230 2.09279 R34 1.91685 0.00341 0.04185 -0.03456 0.00729 1.92413 R35 1.90477 0.00504 0.02321 -0.00485 0.01837 1.92314 R36 1.91106 0.00387 0.03292 -0.02178 0.01114 1.92220 R37 1.90795 0.00360 0.02811 -0.01724 0.01087 1.91882 R38 1.81004 -0.00048 -0.00632 0.00558 -0.00074 1.80931 R39 1.81119 -0.00055 -0.00455 0.00322 -0.00133 1.80986 R40 1.80470 -0.00090 -0.01457 0.01365 -0.00092 1.80378 R41 1.81136 -0.00089 -0.00429 0.00153 -0.00276 1.80860 R42 1.80858 -0.00134 -0.00857 0.00481 -0.00376 1.80482 A1 2.14396 0.00328 0.02484 0.03717 0.02581 2.16977 A2 1.93948 0.00812 0.11821 0.03851 0.09507 2.03456 A3 1.96025 0.00740 0.15026 -0.00022 0.08839 2.04864 A4 1.93711 0.00260 0.02480 -0.00868 0.01641 1.95352 A5 1.92573 -0.00021 -0.00121 0.00254 0.00082 1.92655 A6 1.98858 -0.00225 -0.00242 -0.02071 -0.02348 1.96509 A7 1.89146 -0.00042 -0.00520 0.01351 0.00827 1.89973 A8 1.86893 -0.00246 -0.03867 0.00528 -0.03340 1.83553 A9 1.84733 0.00273 0.02135 0.01050 0.03204 1.87937 A10 1.88530 -0.00274 -0.02394 0.02610 0.00155 1.88685 A11 1.87177 0.00296 0.00932 0.02029 0.02920 1.90097 A12 1.87544 0.00219 0.01499 0.00201 0.01663 1.89207 A13 1.88845 0.00279 0.03506 0.00177 0.03634 1.92479 A14 1.88852 0.00337 0.03516 0.00930 0.04417 1.93268 A15 2.04887 -0.00844 -0.07025 -0.05338 -0.12338 1.92549 A16 1.90481 -0.00196 -0.00574 -0.00596 -0.01245 1.89237 A17 1.92605 0.00053 0.00599 -0.00382 0.00194 1.92799 A18 1.92636 -0.00078 -0.00638 -0.01008 -0.01727 1.90909 A19 1.89937 0.00123 -0.00012 0.02447 0.02557 1.92494 A20 1.88667 0.00231 0.01970 -0.01289 0.00628 1.89295 A21 1.91987 -0.00127 -0.01306 0.00851 -0.00391 1.91596 A22 1.87723 0.00067 0.00593 -0.00702 -0.00109 1.87615 A23 1.90073 -0.00271 -0.02837 0.02113 -0.00818 1.89255 A24 1.93630 0.00112 0.01545 -0.01588 -0.00046 1.93584 A25 1.92412 0.00430 0.03650 0.01098 0.04807 1.97218 A26 1.92957 -0.00305 -0.02296 -0.01255 -0.03591 1.89366 A27 1.89585 -0.00027 -0.00630 0.00391 -0.00184 1.89401 A28 1.93601 -0.00021 0.00044 0.00388 0.00376 1.93977 A29 1.95262 -0.00041 -0.01419 -0.00086 -0.01561 1.93701 A30 1.86295 0.00294 0.03633 0.00890 0.04569 1.90865 A31 1.86787 0.00242 0.02893 -0.00427 0.02581 1.89368 A32 1.94280 -0.00182 -0.01606 -0.00349 -0.02024 1.92256 A33 1.90242 -0.00309 -0.03772 -0.00441 -0.04187 1.86056 A34 1.95942 -0.00222 -0.02120 -0.00300 -0.02380 1.93562 A35 1.91560 0.00121 0.00396 0.00465 0.00945 1.92505 A36 1.93553 -0.00743 -0.08444 -0.00822 -0.09086 1.84467 A37 1.79381 0.00062 -0.00012 0.02820 0.02673 1.82053 A38 1.92069 0.00558 0.06310 -0.00475 0.05409 1.97478 A39 1.93446 0.00302 0.04917 -0.01479 0.03082 1.96528 A40 1.94972 -0.00093 -0.00055 -0.02399 -0.02508 1.92464 A41 1.92080 -0.00309 -0.01611 -0.00981 -0.02615 1.89464 A42 1.89926 0.00234 0.02807 0.00330 0.03120 1.93046 A43 1.93123 0.00044 -0.02092 0.01448 -0.00829 1.92295 A44 1.88051 0.00152 0.02168 0.01287 0.03478 1.91529 A45 1.88027 -0.00009 -0.01002 0.00453 -0.00509 1.87518 A46 1.87560 0.00173 0.01722 -0.00430 0.01488 1.89047 A47 1.96641 -0.00491 -0.05213 0.02594 -0.03107 1.93535 A48 1.91141 0.00104 0.01122 -0.00884 0.00257 1.91398 A49 1.96345 -0.00011 -0.01218 -0.01311 -0.02450 1.93895 A50 1.92189 -0.00177 -0.02083 0.01909 -0.00229 1.91960 A51 1.82491 0.00400 0.05701 -0.01845 0.04069 1.86560 A52 1.95026 0.00275 0.04874 -0.03356 0.01279 1.96306 A53 1.89077 -0.00294 -0.02697 0.00016 -0.02708 1.86369 A54 1.89687 -0.00031 -0.00708 0.00599 0.00072 1.89759 A55 1.88567 0.00065 -0.01294 0.02215 0.01225 1.89792 A56 1.89945 -0.00292 -0.02482 -0.01092 -0.03685 1.86260 A57 1.94136 0.00287 0.02387 0.01621 0.03973 1.98109 A58 1.86792 -0.00660 -0.03620 -0.02392 -0.06034 1.80758 A59 1.94811 0.00585 0.06467 -0.01265 0.05145 1.99956 A60 1.93208 -0.00405 -0.03837 -0.04755 -0.08744 1.84464 A61 1.96267 -0.00060 -0.04663 0.05243 0.00704 1.96971 A62 1.87309 0.00189 0.01023 -0.00104 0.00176 1.87484 A63 1.87913 0.00323 0.04347 0.03136 0.07633 1.95547 A64 2.09229 -0.00572 -0.06783 0.01733 -0.03322 2.05907 A65 1.88053 0.00654 0.10254 -0.03444 0.06288 1.94340 A66 1.81427 0.00147 0.00030 0.04611 0.04320 1.85746 A67 2.12466 -0.00177 -0.03104 -0.01414 -0.03253 2.09213 A68 1.86012 0.00383 0.07402 0.04313 0.09841 1.95853 A69 1.86873 0.00930 0.08731 0.07543 0.14453 2.01326 A70 1.95253 0.00570 0.06465 -0.00306 0.05740 2.00994 A71 1.93785 0.00389 0.04199 0.00699 0.04473 1.98258 A72 1.89843 -0.00028 -0.01882 0.05844 0.03317 1.93160 A73 1.97983 0.00064 -0.00757 0.00503 -0.00350 1.97634 A74 1.94988 0.00315 0.02863 0.00125 0.03017 1.98005 A75 1.89095 -0.00186 -0.03038 0.01989 -0.01049 1.88046 A76 1.89107 -0.00064 -0.03019 0.03386 0.00367 1.89474 A77 1.92595 0.00204 0.02363 -0.00849 0.01514 1.94109 A78 1.89287 -0.00060 -0.02740 0.03049 0.00308 1.89596 A79 1.89550 -0.00195 -0.02335 0.00914 -0.01421 1.88129 D1 0.21579 0.00868 0.13523 -0.01152 0.11965 0.33544 D2 -1.85086 0.00517 0.09283 -0.05635 0.03150 -1.81937 D3 -2.17894 -0.01943 -0.25315 -0.11085 -0.35795 -2.53689 D4 2.03759 -0.02295 -0.29556 -0.15568 -0.44610 1.59148 D5 -0.06876 -0.00405 -0.07436 0.04689 -0.02449 -0.09325 D6 -2.21500 -0.01928 -0.23811 -0.08799 -0.32463 -2.53963 D7 2.31826 0.02460 0.30212 0.16184 0.45884 2.77710 D8 0.17202 0.00937 0.13837 0.02696 0.15870 0.33072 D9 -3.03984 0.01104 0.15003 0.05536 0.22342 -2.81642 D10 -0.91533 0.01743 0.19651 0.13327 0.35225 -0.56308 D11 0.76664 -0.01205 -0.12134 -0.04764 -0.19145 0.57519 D12 2.89116 -0.00566 -0.07486 0.03027 -0.06263 2.82853 D13 -1.03541 0.00038 -0.00006 -0.00880 -0.01056 -1.04597 D14 3.09342 0.00192 0.04078 -0.04996 -0.00894 3.08448 D15 1.00051 -0.00332 -0.03108 -0.04913 -0.07757 0.92294 D16 1.06155 0.00141 0.00866 0.00416 0.01139 1.07294 D17 -1.09280 0.00295 0.04950 -0.03701 0.01300 -1.07980 D18 3.09747 -0.00228 -0.02236 -0.03618 -0.05562 3.04185 D19 3.13654 0.00326 0.03352 0.00558 0.03717 -3.10947 D20 0.98219 0.00480 0.07437 -0.03558 0.03879 1.02098 D21 -1.11072 -0.00044 0.00251 -0.03475 -0.02984 -1.14056 D22 1.05280 0.00279 0.02104 0.02202 0.04347 1.09627 D23 -1.06441 0.00171 0.01057 0.01549 0.02639 -1.03802 D24 -3.05003 -0.00003 0.00782 -0.00582 0.00222 -3.04781 D25 -1.09587 -0.00247 -0.01420 -0.02037 -0.03501 -1.13089 D26 1.02834 0.00034 0.01228 -0.02084 -0.00870 1.01963 D27 3.02817 -0.00134 -0.02399 -0.00330 -0.02733 3.00084 D28 -1.88050 0.00064 0.00422 0.00494 0.01018 -1.87032 D29 2.25387 0.00060 0.00260 0.02576 0.02738 2.28125 D30 0.23860 0.00091 0.01596 0.00289 0.01881 0.25741 D31 1.17213 -0.00072 -0.00329 -0.03198 -0.03411 1.13801 D32 -3.12767 -0.00050 -0.01320 0.00358 -0.00959 -3.13726 D33 -0.98443 -0.00086 -0.00549 -0.01747 -0.02397 -1.00840 D34 -0.85971 -0.00413 -0.03704 -0.05782 -0.09391 -0.95362 D35 1.12368 -0.00390 -0.04695 -0.02225 -0.06939 1.05429 D36 -3.01627 -0.00426 -0.03924 -0.04330 -0.08377 -3.10004 D37 -3.07724 0.00295 0.03353 -0.00664 0.02808 -3.04915 D38 -1.09385 0.00317 0.02362 0.02893 0.05261 -1.04124 D39 1.04939 0.00282 0.03133 0.00788 0.03822 1.08761 D40 3.00518 0.00027 0.00642 0.00551 0.01199 3.01717 D41 -1.25704 0.00377 0.02340 0.04389 0.06761 -1.18943 D42 0.97987 -0.00262 -0.01726 -0.01542 -0.03305 0.94682 D43 1.09323 -0.00254 -0.02368 0.00480 -0.01863 1.07460 D44 -3.10481 0.00147 0.00769 0.02567 0.03375 -3.07106 D45 -1.01906 0.00010 -0.00854 0.03419 0.02608 -0.99298 D46 -0.99318 -0.00315 -0.02362 -0.01921 -0.04342 -1.03660 D47 1.09197 0.00086 0.00775 0.00165 0.00896 1.10093 D48 -3.10547 -0.00051 -0.00847 0.01017 0.00129 -3.10418 D49 -3.11894 -0.00138 -0.00691 -0.02065 -0.02847 3.13578 D50 -1.03379 0.00262 0.02446 0.00022 0.02391 -1.00988 D51 1.05196 0.00126 0.00823 0.00874 0.01624 1.06820 D52 -1.08139 0.00133 0.02488 -0.02913 -0.00473 -1.08612 D53 3.02924 0.00349 0.06339 -0.02666 0.03597 3.06521 D54 1.00612 0.00080 0.01618 -0.01370 0.00285 1.00896 D55 1.02145 0.00154 0.02865 -0.02258 0.00551 1.02696 D56 -1.15111 0.00370 0.06717 -0.02012 0.04621 -1.10490 D57 3.10895 0.00102 0.01995 -0.00715 0.01308 3.12204 D58 3.10616 0.00204 0.02425 -0.00591 0.01949 3.12565 D59 0.93360 0.00420 0.06277 -0.00345 0.06018 0.99379 D60 -1.08952 0.00152 0.01555 0.00952 0.02706 -1.06246 D61 1.03861 -0.00142 -0.01329 0.01551 0.00276 1.04137 D62 -3.09925 0.00098 0.01256 0.01629 0.02967 -3.06957 D63 -1.03594 0.00580 0.04596 0.08425 0.13042 -0.90552 D64 -1.05109 -0.00010 -0.00980 0.00990 0.00077 -1.05032 D65 1.09424 0.00230 0.01605 0.01068 0.02768 1.12192 D66 -3.12564 0.00712 0.04945 0.07864 0.12843 -2.99721 D67 -3.11499 -0.00288 -0.02605 0.00599 -0.02012 -3.13511 D68 -0.96966 -0.00049 -0.00020 0.00677 0.00679 -0.96286 D69 1.09365 0.00433 0.03320 0.07473 0.10754 1.20119 D70 -2.58204 -0.00325 -0.04399 -0.00653 -0.05393 -2.63597 D71 -0.43984 0.00945 0.11353 0.11349 0.22969 -0.21014 D72 -0.49998 -0.00468 -0.04267 -0.02750 -0.07517 -0.57515 D73 1.64222 0.00802 0.11486 0.09252 0.20845 1.85068 D74 1.57174 -0.00256 -0.03848 -0.00073 -0.04262 1.52912 D75 -2.56924 0.01014 0.11904 0.11929 0.24100 -2.32824 D76 -1.12450 -0.00121 -0.01209 0.01914 0.00647 -1.11803 D77 0.95982 0.00143 0.01545 0.01579 0.03123 0.99105 D78 3.03943 -0.00073 -0.01550 0.01550 -0.00061 3.03882 D79 3.08852 -0.00076 -0.00178 -0.00832 -0.01082 3.07770 D80 -1.11035 0.00189 0.02576 -0.01168 0.01394 -1.09641 D81 0.96926 -0.00027 -0.00519 -0.01196 -0.01790 0.95136 D82 0.99201 -0.00124 -0.00311 -0.01222 -0.01546 0.97655 D83 3.07633 0.00141 0.02444 -0.01558 0.00930 3.08563 D84 -1.12725 -0.00075 -0.00652 -0.01586 -0.02254 -1.14979 D85 -3.13164 -0.00091 -0.00767 -0.00806 -0.01568 3.13586 D86 -1.07591 0.00078 0.00421 0.00242 0.00658 -1.06933 D87 1.04082 -0.00049 -0.00544 -0.00377 -0.00919 1.03162 D88 3.14138 0.00215 0.00629 0.01565 0.02262 -3.11919 D89 1.08426 0.00141 0.01182 -0.00486 0.00757 1.09183 D90 -0.97697 -0.00494 -0.07094 -0.00069 -0.07290 -1.04987 D91 1.00695 0.00122 0.00490 0.01712 0.02265 1.02961 D92 -1.05016 0.00048 0.01043 -0.00339 0.00761 -1.04256 D93 -3.11139 -0.00586 -0.07234 0.00079 -0.07287 3.09893 D94 -1.07014 0.00452 0.04179 0.02708 0.06917 -1.00097 D95 -3.12726 0.00378 0.04731 0.00657 0.05412 -3.07314 D96 1.09469 -0.00257 -0.03545 0.01075 -0.02635 1.06835 D97 -1.00763 -0.00127 -0.01083 -0.02015 -0.03022 -1.03785 D98 1.11637 -0.00018 0.00030 -0.01870 -0.01816 1.09822 D99 -3.06378 -0.00269 -0.02288 -0.02781 -0.05099 -3.11477 D100 3.11276 0.00022 0.02073 -0.01333 0.00723 3.11998 D101 -1.01792 -0.00208 -0.01851 -0.01854 -0.03715 -1.05507 D102 1.03869 -0.00259 -0.02313 -0.01677 -0.04050 0.99819 D103 -1.08262 -0.00145 -0.00209 0.00063 -0.00123 -1.08385 D104 1.06988 -0.00376 -0.04133 -0.00457 -0.04560 1.02428 D105 3.12650 -0.00426 -0.04595 -0.00280 -0.04895 3.07754 D106 0.96888 0.00675 0.09121 0.00383 0.09517 1.06405 D107 3.12139 0.00445 0.05197 -0.00138 0.05079 -3.11100 D108 -1.10518 0.00394 0.04735 0.00039 0.04744 -1.05774 D109 -2.92097 -0.00033 0.00116 0.00262 0.00306 -2.91791 D110 1.18359 0.00378 0.04166 0.01573 0.06037 1.24395 D111 -0.78869 -0.00183 -0.01683 -0.00735 -0.02644 -0.81513 D112 1.12169 -0.00028 -0.01724 0.00952 -0.00657 1.11512 D113 -2.98714 -0.00534 -0.07959 0.03067 -0.05127 -3.03840 D114 -0.95911 -0.00157 -0.02941 0.01195 -0.01732 -0.97643 D115 -1.02489 0.00404 0.01947 0.02872 0.04890 -0.97599 D116 1.14946 -0.00102 -0.04288 0.04986 0.00421 1.15367 D117 -3.10570 0.00275 0.00730 0.03114 0.03815 -3.06754 D118 -3.07632 0.00301 0.03020 0.00757 0.03903 -3.03729 D119 -0.90197 -0.00206 -0.03215 0.02871 -0.00566 -0.90763 D120 1.12606 0.00172 0.01803 0.01000 0.02828 1.15434 D121 -1.09974 0.00196 0.01458 0.02823 0.04148 -1.05826 D122 1.06354 -0.00109 -0.01267 0.00084 -0.01261 1.05092 D123 3.11512 0.00093 -0.00424 0.02710 0.02164 3.13676 D124 -0.82242 0.00094 -0.00967 0.04083 0.03560 -0.78683 D125 -2.89774 0.00036 -0.00624 0.03354 0.03037 -2.86737 D126 1.27390 -0.00118 -0.01481 0.01032 -0.00184 1.27206 D127 -2.94591 0.00239 0.01697 0.03696 0.05575 -2.89016 D128 1.26196 0.00182 0.02040 0.02967 0.05052 1.31248 D129 -0.84959 0.00027 0.01182 0.00644 0.01831 -0.83127 D130 1.25189 0.00210 0.01305 0.03241 0.04677 1.29866 D131 -0.82343 0.00152 0.01648 0.02512 0.04154 -0.78188 D132 -2.93497 -0.00003 0.00791 0.00189 0.00933 -2.92563 D133 0.24645 -0.00536 -0.07653 -0.03074 -0.10625 0.14020 D134 2.34654 0.00084 0.01747 -0.02771 -0.00902 2.33752 D135 2.32479 -0.00692 -0.08868 -0.03638 -0.12414 2.20065 D136 -1.85830 -0.00072 0.00531 -0.03334 -0.02691 -1.88521 D137 -1.84836 -0.00477 -0.08223 -0.01007 -0.09088 -1.93924 D138 0.25173 0.00143 0.01177 -0.00703 0.00635 0.25808 D139 -3.06220 0.00167 0.02424 0.00329 0.02671 -3.03549 D140 1.10528 -0.00031 -0.01119 0.03063 0.02011 1.12539 D141 -0.97844 0.00115 0.01305 0.02046 0.03366 -0.94478 Item Value Threshold Converged? Maximum Force 0.043900 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.708360 0.001800 NO RMS Displacement 0.117751 0.001200 NO Predicted change in Energy=-5.610699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.663736 -0.825539 -2.186696 2 6 0 -5.017701 -3.464462 1.465217 3 6 0 -3.949483 -6.639894 0.614221 4 6 0 -5.252145 -2.756785 -0.855384 5 6 0 -6.160087 -3.956994 -1.104203 6 6 0 -5.763329 -5.049830 -0.105395 7 6 0 -4.325671 -5.536301 -0.357248 8 6 0 -3.448547 -4.282343 -0.112230 9 6 0 -3.806202 -3.183857 -1.109229 10 6 0 -2.866431 -2.006855 -0.982136 11 6 0 -5.415365 -2.244048 0.607005 12 7 0 -3.377017 -0.790934 -1.681238 13 7 0 -5.593237 -1.682253 -1.800617 14 7 0 -4.873532 -0.169523 -3.308504 15 8 0 -5.849740 -4.579801 1.214661 16 8 0 -3.667546 -3.831593 1.208904 17 8 0 -5.135207 -3.224705 2.804423 18 8 0 -7.491574 -3.542535 -0.962218 19 8 0 -4.142923 -6.082167 -1.643540 20 8 0 -1.657359 -2.389939 -1.571888 21 8 0 -4.708917 -1.142422 0.850536 22 8 0 -4.776348 -7.766998 0.345224 23 1 0 -4.113058 -6.285452 1.632581 24 1 0 -2.892261 -6.888990 0.462839 25 1 0 -6.022669 -4.349195 -2.124171 26 1 0 -6.463098 -5.885394 -0.185770 27 1 0 -2.386692 -4.531510 -0.201991 28 1 0 -3.707034 -3.562733 -2.138168 29 1 0 -2.772802 -1.746764 0.070017 30 1 0 -6.497586 -2.091804 0.786125 31 1 0 -3.253461 -0.013982 -1.034843 32 1 0 -6.208128 -1.953187 -2.564932 33 1 0 -5.847465 0.045756 -3.507943 34 1 0 -4.295415 0.659167 -3.408903 35 1 0 -8.063490 -4.293709 -1.123168 36 1 0 -4.166218 -5.402775 -2.313604 37 1 0 -1.011885 -1.699305 -1.422329 38 1 0 -4.462604 -8.493369 0.880115 39 1 0 -4.252010 -3.139983 3.164264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.519478 0.000000 3 C 6.493230 3.456683 0.000000 4 C 2.418333 2.437408 4.351460 0.000000 5 C 3.635501 2.854743 3.877849 1.525376 0.000000 6 C 4.835861 2.352908 2.517179 2.466140 1.532751 7 C 5.064825 2.844785 1.517626 2.971902 2.533227 8 C 4.210653 2.370551 2.517284 2.476403 2.905567 9 C 2.730928 2.859063 3.864583 1.528915 2.477608 10 C 2.465112 3.569610 5.018606 2.504015 3.829636 11 C 3.222093 1.544045 4.633824 1.558242 2.533185 12 N 1.382871 4.442946 6.309294 2.839491 4.254689 13 N 1.321737 3.764729 5.754267 1.471201 2.445559 14 N 1.316367 5.802225 7.622817 3.585397 4.567176 15 O 5.202915 1.413877 2.866268 2.822338 2.421020 16 O 4.643152 1.422463 2.884388 2.815572 3.402786 17 O 5.557838 1.365564 4.226872 3.691451 4.106579 18 O 4.108294 3.466783 4.962379 2.375681 1.401711 19 O 5.310217 4.157161 2.333659 3.593011 2.979294 20 O 3.444364 4.655159 5.300474 3.683808 4.790506 21 O 3.054053 2.421787 5.554709 2.410691 3.721387 22 O 7.389666 4.452466 1.423526 5.173980 4.304847 23 H 6.685865 2.967217 1.090617 4.465308 4.135461 24 H 6.850081 4.153270 1.096669 4.937801 4.661643 25 H 3.777136 3.830982 4.128462 2.176993 1.101381 26 H 5.730929 3.267391 2.743632 3.420962 2.157328 27 H 4.781026 3.292474 2.748418 3.433277 3.922062 28 H 2.899977 3.835608 4.135620 2.163898 2.691096 29 H 3.084971 3.152244 5.061962 2.832605 4.211604 30 H 3.715387 2.129652 5.216082 2.165150 2.676972 31 H 1.993556 4.611795 6.863423 3.398516 4.899044 32 H 1.949307 4.465778 6.097025 2.117128 2.480177 33 H 1.976375 6.143489 8.080377 3.904448 4.679498 34 H 1.958009 6.425189 8.341552 4.370872 5.486126 35 H 4.971683 4.082183 5.044617 3.215199 1.933049 36 H 4.605944 4.331463 3.185844 3.210437 2.743801 37 H 3.831937 5.244070 6.098069 4.406756 5.630484 38 H 8.260836 5.093170 1.941484 6.045140 5.234278 39 H 5.844566 1.891648 4.340925 4.159889 4.746376 6 7 8 9 10 6 C 0.000000 7 C 1.538488 0.000000 8 C 2.438708 1.549771 0.000000 9 C 2.884421 2.523750 1.525974 0.000000 10 C 4.291898 3.869994 2.504684 1.511507 0.000000 11 C 2.915648 3.599464 2.922382 2.533398 3.013087 12 N 5.129908 5.017110 3.828425 2.497493 1.492617 13 N 3.774028 4.306243 3.769724 2.434405 2.865440 14 N 5.905001 6.149176 5.400189 3.881007 3.579976 15 O 1.403903 2.389263 2.759502 3.394875 4.510665 16 O 2.757497 2.406655 1.412986 2.410918 2.961774 17 O 3.491799 3.999374 3.531329 4.133352 4.579141 18 O 2.448044 3.789992 4.197126 3.705703 4.873464 19 O 2.461163 1.409224 2.463013 2.966322 4.321464 20 O 5.107309 4.300562 2.986662 2.337067 1.398719 21 O 4.158537 4.572941 3.517749 2.970359 2.738738 22 O 2.925780 2.381719 3.757012 4.905283 6.211997 23 H 2.696427 2.136786 2.738318 4.151094 5.166935 24 H 3.456650 2.134707 2.726677 4.127311 5.091548 25 H 2.152581 2.722323 3.267795 2.702008 4.092998 26 H 1.092843 2.172526 3.415070 3.900023 5.349138 27 H 3.417552 2.189372 1.094384 2.157373 2.685639 28 H 3.251457 2.729351 2.165428 1.100952 2.112765 29 H 4.459177 4.117589 2.630400 2.126915 1.087860 30 H 3.175510 4.229548 3.860330 3.468212 4.039709 31 H 5.702900 5.666107 4.371290 3.218565 2.030791 32 H 3.979493 4.610447 4.365319 3.066410 3.697980 33 H 6.127757 6.588026 6.001509 4.511206 4.413555 34 H 6.757261 6.906325 6.000313 4.505181 3.877997 35 H 2.626466 4.012725 4.724387 4.399599 5.679702 36 H 2.748003 1.967380 2.572250 2.550241 3.872276 37 H 5.961254 5.180551 3.784940 3.179644 1.930725 38 H 3.810653 3.208437 4.443625 5.707825 6.934739 39 H 4.077042 4.260143 3.561735 4.296908 4.516242 11 12 13 14 15 11 C 0.000000 12 N 3.391527 0.000000 13 N 2.478689 2.391721 0.000000 14 N 4.464128 2.296455 2.253896 0.000000 15 O 2.452278 5.371788 4.189688 6.392383 0.000000 16 O 2.436688 4.205107 4.169552 5.939034 2.306907 17 O 2.422566 5.397743 4.878048 6.838895 2.207756 18 O 2.908466 5.001787 2.786978 4.872002 2.917250 19 O 4.627657 5.346511 4.635442 6.185891 3.652347 20 O 4.346431 2.350744 4.005530 4.276663 5.489664 21 O 1.331149 2.882253 2.846411 4.274488 3.640006 22 O 5.565954 7.397982 6.503543 8.430942 3.473660 23 H 4.368152 6.458551 5.930197 7.899192 2.469811 24 H 5.287941 6.482155 6.287179 7.956110 3.826784 25 H 3.501397 4.456106 2.720602 4.493641 3.351252 26 H 3.871129 6.141160 4.585934 6.704429 2.010470 27 H 3.880697 4.142562 4.577751 5.904382 3.741916 28 H 3.491890 2.828527 2.684755 3.774159 4.106956 29 H 2.742040 2.084605 3.385009 4.279621 4.336341 30 H 1.107459 4.185462 2.770707 4.806110 2.606431 31 H 3.513216 1.018207 2.973901 2.796133 5.713811 32 H 3.282416 3.185425 1.017680 2.348510 4.616587 33 H 4.728922 3.184339 2.442459 1.017185 6.610505 34 H 5.080399 2.435379 3.123006 1.015395 7.158216 35 H 3.769241 5.877406 3.657977 5.653356 3.232334 36 H 4.479718 4.721419 4.017689 5.373736 3.995021 37 H 4.879096 2.546767 4.596975 4.561821 6.217381 38 H 6.327428 8.189416 7.406481 9.327368 4.165583 39 H 2.948842 5.455505 5.345458 7.148891 2.902890 16 17 18 19 20 16 O 0.000000 17 O 2.251227 0.000000 18 O 4.406871 4.454332 0.000000 19 O 3.664355 5.379042 4.257628 0.000000 20 O 3.721830 5.651934 5.978147 4.451484 0.000000 21 O 2.905946 2.887092 4.097536 5.562540 4.091019 22 O 4.178852 5.177728 5.189215 2.682362 6.505088 23 H 2.529706 3.433100 5.066651 3.282558 5.610179 24 H 3.241197 4.892935 5.863722 2.579138 5.089848 25 H 4.113867 5.132554 2.039244 2.601470 4.816599 26 H 3.738760 4.217087 2.673878 2.747185 6.102021 27 H 2.030048 4.277920 5.255078 2.750809 2.644782 28 H 3.358085 5.155885 3.963081 2.604267 2.428433 29 H 2.538531 3.904132 5.153359 4.858932 2.086561 30 H 3.348841 2.685716 2.479786 5.231702 5.392300 31 H 4.447473 5.346931 5.515212 6.163158 2.912238 32 H 4.921870 5.621201 2.596527 4.707707 4.678289 33 H 6.483403 7.144872 4.696769 6.628189 5.218995 34 H 6.471883 7.375305 5.818590 6.970318 4.430689 35 H 4.997643 5.014338 0.957735 4.340532 6.698075 36 H 3.889132 5.645984 4.042861 0.954517 3.990201 37 H 4.303786 6.098694 6.752449 5.390901 0.957069 38 H 4.740504 5.649263 6.089303 3.504986 7.150774 39 H 2.154845 0.957445 5.261624 5.637671 5.452148 21 22 23 24 25 21 O 0.000000 22 O 6.644163 0.000000 23 H 5.236163 2.071768 0.000000 24 H 6.039337 2.081950 1.795244 0.000000 25 H 4.567080 4.396886 4.637769 4.789847 0.000000 26 H 5.162061 2.582153 2.998189 3.765472 2.512228 27 H 4.241045 4.059345 3.069578 2.501062 4.116837 28 H 3.974170 4.998651 4.668684 4.300358 2.445585 29 H 2.173242 6.350838 4.983732 5.158591 4.706245 30 H 2.026034 5.946839 4.897872 6.009649 3.713648 31 H 2.635599 8.020787 6.869163 7.045513 5.258252 32 H 3.817119 6.657282 6.385684 6.672670 2.443260 33 H 4.658798 8.776862 8.337707 8.520037 4.610977 34 H 4.643224 9.237154 8.583563 8.598482 5.451387 35 H 5.007922 5.002521 5.212208 5.999376 2.273772 36 H 5.334502 3.609872 4.044048 3.397122 2.142971 37 H 4.375395 7.356108 6.323172 5.832881 5.711607 38 H 7.355132 0.955070 2.358661 2.283447 5.351049 39 H 3.090688 5.443454 3.501334 4.816811 5.706573 26 27 28 29 30 26 H 0.000000 27 H 4.295388 0.000000 28 H 4.099086 2.535865 0.000000 29 H 5.550853 2.824513 3.007758 0.000000 30 H 3.916261 4.881392 4.301430 3.808658 0.000000 31 H 6.745085 4.674718 3.743886 2.110517 4.261175 32 H 4.603007 5.180214 3.004702 4.334400 3.366390 33 H 6.826007 6.622509 4.413493 5.046630 4.840541 34 H 7.610434 6.393014 4.448077 4.495524 5.478654 35 H 2.444060 5.755967 4.532468 5.991827 3.308450 36 H 3.168005 2.895640 1.904569 4.581448 5.099620 37 H 6.983420 3.376493 3.353896 2.308718 5.926571 38 H 3.455376 4.601814 5.830274 7.002025 6.717889 39 H 4.863016 4.092363 5.347102 3.701821 3.434653 31 32 33 34 35 31 H 0.000000 32 H 3.851200 0.000000 33 H 3.584501 2.239446 0.000000 34 H 2.678611 3.345915 1.671808 0.000000 35 H 6.438963 3.316489 5.424839 6.629778 0.000000 36 H 5.613149 4.016493 5.825763 6.161453 4.223256 37 H 2.831099 5.326438 5.547780 4.504490 7.519679 38 H 8.776622 7.595340 9.699976 10.109032 5.883593 39 H 5.329304 6.169163 7.563911 7.592229 5.851542 36 37 38 39 36 H 0.000000 37 H 4.945693 0.000000 38 H 4.454151 7.960403 0.000000 39 H 5.927448 5.797482 5.824125 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.109252 -0.011367 0.608448 2 6 0 0.847970 1.225423 -1.190559 3 6 0 3.245175 -1.064785 -0.212287 4 6 0 -0.749179 0.505866 0.504230 5 6 0 0.314344 0.742047 1.571894 6 6 0 1.683291 0.561561 0.906511 7 6 0 1.876123 -0.884249 0.417231 8 6 0 0.765547 -1.080210 -0.645788 9 6 0 -0.611499 -0.928836 -0.005924 10 6 0 -1.708716 -1.257740 -0.992124 11 6 0 -0.576303 1.515783 -0.669781 12 7 0 -3.050691 -0.799241 -0.526522 13 7 0 -2.084335 0.661492 1.102203 14 7 0 -4.154808 -0.181355 1.389946 15 8 0 1.826978 1.425944 -0.190367 16 8 0 0.939856 -0.113635 -1.661602 17 8 0 1.210202 2.051493 -2.215820 18 8 0 0.129628 2.025040 2.105375 19 8 0 1.805746 -1.834458 1.455529 20 8 0 -1.729979 -2.650157 -1.123036 21 8 0 -1.533807 1.409571 -1.588402 22 8 0 4.226475 -0.881211 0.802493 23 1 0 3.372731 -0.321766 -1.000384 24 1 0 3.303426 -2.077050 -0.630150 25 1 0 0.222647 0.007542 2.387451 26 1 0 2.469533 0.826381 1.617847 27 1 0 0.849498 -2.066144 -1.113296 28 1 0 -0.715305 -1.632413 0.834493 29 1 0 -1.506691 -0.737160 -1.925732 30 1 0 -0.533153 2.531246 -0.229965 31 1 0 -3.488916 -0.337586 -1.321242 32 1 0 -2.104430 0.701878 2.118883 33 1 0 -4.339135 0.581015 2.037619 34 1 0 -4.999632 -0.437831 0.888429 35 1 0 0.793399 2.173284 2.779680 36 1 0 0.912343 -1.927825 1.778355 37 1 0 -2.351136 -2.882939 -1.812932 38 1 0 5.076940 -1.104888 0.429887 39 1 0 1.200932 1.536319 -3.022796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4842367 0.2597330 0.2501807 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2261.9076970896 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2261.8685678957 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53584 LenP2D= 111453. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.02D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994315 0.105726 -0.004225 -0.011905 Ang= 12.22 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17179347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2372 2052. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1170 57. Error on total polarization charges = 0.00866 SCF Done: E(RwB97XD) = -1195.52887823 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53584 LenP2D= 111453. 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 0.018986934 -0.031747922 0.006133119 2 6 0.002380487 -0.006191301 -0.002460280 3 6 -0.003801252 -0.004866804 -0.000175560 4 6 -0.007206880 0.000674051 -0.003643997 5 6 0.002231085 -0.001810739 -0.003413663 6 6 -0.005482719 -0.004730470 -0.006183338 7 6 0.004240226 0.003137201 0.001210736 8 6 0.002457842 -0.006080491 -0.002275837 9 6 -0.003055225 0.002240565 -0.001382959 10 6 -0.000509820 0.005297588 -0.001972605 11 6 -0.002620871 0.008452152 0.002366204 12 7 -0.011996436 -0.005388344 0.016401169 13 7 0.013218306 -0.012080359 -0.009225202 14 7 -0.015974319 0.045897337 -0.007388087 15 8 -0.003749160 0.003526210 0.004489798 16 8 0.000891253 0.001564214 0.005971378 17 8 0.002469701 -0.000265514 0.003433110 18 8 -0.005989787 -0.000084559 0.000031563 19 8 0.000421038 -0.000419898 -0.001205890 20 8 0.002605588 0.000241893 -0.002036616 21 8 0.003901457 0.004944888 0.002397680 22 8 0.003186983 0.003219594 0.001198980 23 1 0.003253802 -0.000743593 -0.000464170 24 1 -0.001554634 0.000944885 0.000828593 25 1 0.002094146 0.001292036 0.001498127 26 1 0.001652222 0.000965803 -0.000203471 27 1 -0.003226067 0.000263007 0.001839028 28 1 0.000209694 0.002162326 0.003306016 29 1 0.002148123 0.000108080 -0.001256866 30 1 -0.001303523 -0.006260854 -0.001709125 31 1 -0.001753584 0.001556808 -0.008778519 32 1 -0.005327987 0.002766413 0.011150321 33 1 0.005023995 -0.003039421 -0.003391175 34 1 0.002264310 -0.007037270 -0.006226438 35 1 -0.000937800 0.000540272 -0.000012598 36 1 -0.000113252 0.000967145 -0.001033708 37 1 0.001422486 -0.000539128 0.000684913 38 1 -0.000668469 -0.000878139 0.000985732 39 1 0.000212107 0.001402336 0.000513635 ------------------------------------------------------------------- Cartesian Forces: Max 0.045897337 RMS 0.007079316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033732843 RMS 0.003218435 Search for a local minimum. Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.80D-02 DEPred=-5.61D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 8.4853D-01 3.7231D+00 Trust test= 1.03D+00 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00765 0.00885 0.00983 0.01097 Eigenvalues --- 0.01125 0.01246 0.01298 0.01398 0.01530 Eigenvalues --- 0.01654 0.01972 0.02133 0.02204 0.02649 Eigenvalues --- 0.02883 0.03074 0.03453 0.03616 0.03819 Eigenvalues --- 0.04180 0.04390 0.04649 0.04798 0.04954 Eigenvalues --- 0.05028 0.05202 0.05332 0.05464 0.05498 Eigenvalues --- 0.05912 0.05976 0.06065 0.06085 0.06137 Eigenvalues --- 0.06311 0.06586 0.06647 0.06892 0.07309 Eigenvalues --- 0.07523 0.07618 0.08225 0.08507 0.09186 Eigenvalues --- 0.09911 0.10329 0.10747 0.10947 0.11091 Eigenvalues --- 0.11771 0.12129 0.12680 0.12988 0.13590 Eigenvalues --- 0.15012 0.15376 0.15897 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16174 0.16610 Eigenvalues --- 0.18151 0.20993 0.22028 0.23511 0.23590 Eigenvalues --- 0.24390 0.25151 0.25594 0.25860 0.26038 Eigenvalues --- 0.28335 0.29735 0.30523 0.31640 0.32278 Eigenvalues --- 0.32887 0.34511 0.35141 0.35479 0.36950 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37287 0.37417 0.38721 0.39420 Eigenvalues --- 0.40125 0.40910 0.41090 0.45236 0.47687 Eigenvalues --- 0.47688 0.47713 0.48021 0.51858 0.53258 Eigenvalues --- 0.55470 0.55473 0.55473 0.55474 0.55620 Eigenvalues --- 0.60145 RFO step: Lambda=-2.06901997D-02 EMin= 5.15834805D-03 Quartic linear search produced a step of 0.15279. Iteration 1 RMS(Cart)= 0.05472694 RMS(Int)= 0.00583321 Iteration 2 RMS(Cart)= 0.00675650 RMS(Int)= 0.00193601 Iteration 3 RMS(Cart)= 0.00015385 RMS(Int)= 0.00193321 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00193321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61325 -0.00799 0.00056 -0.02780 -0.02587 2.58737 R2 2.49772 0.00407 -0.00283 -0.00023 -0.00069 2.49703 R3 2.48757 0.03373 -0.03710 0.10304 0.06594 2.55351 R4 2.91782 0.00452 0.00840 0.00920 0.01780 2.93562 R5 2.67184 0.00218 -0.00298 0.00974 0.00681 2.67865 R6 2.68806 -0.00049 -0.00718 0.00540 -0.00202 2.68605 R7 2.58054 0.00384 0.00204 0.00898 0.01102 2.59156 R8 2.86790 0.00332 0.00098 0.01310 0.01408 2.88198 R9 2.69008 -0.00373 -0.00166 -0.00918 -0.01084 2.67924 R10 2.06097 -0.00116 0.00318 -0.00725 -0.00407 2.05690 R11 2.07240 -0.00183 0.00399 -0.01046 -0.00647 2.06594 R12 2.88254 0.00181 0.00177 0.00626 0.00814 2.89068 R13 2.88923 0.00013 0.00071 0.00341 0.00305 2.89228 R14 2.94465 0.00579 0.00373 0.02711 0.03095 2.97561 R15 2.78017 -0.00308 -0.00260 -0.00825 -0.00972 2.77044 R16 2.89648 0.00110 -0.00385 0.00639 0.00248 2.89896 R17 2.64885 0.00672 -0.00966 0.02930 0.01965 2.66850 R18 2.08131 -0.00159 0.00509 -0.01012 -0.00504 2.07627 R19 2.90732 0.00359 -0.01281 0.02330 0.01041 2.91773 R20 2.65299 0.00576 -0.00685 0.02236 0.01560 2.66859 R21 2.06517 -0.00178 0.00350 -0.00941 -0.00590 2.05927 R22 2.92864 -0.00135 0.00107 -0.00975 -0.00883 2.91981 R23 2.66305 0.00187 0.00033 0.00185 0.00218 2.66522 R24 2.88367 0.00522 -0.00776 0.02385 0.01593 2.89960 R25 2.67016 0.00464 -0.00069 0.01339 0.01247 2.68263 R26 2.06809 -0.00334 0.00345 -0.01442 -0.01097 2.05712 R27 2.85633 0.00196 0.00308 0.00537 0.00629 2.86263 R28 2.08050 -0.00381 0.00445 -0.01704 -0.01260 2.06790 R29 2.82064 -0.00352 0.00406 -0.01357 -0.01037 2.81027 R30 2.64320 0.00414 -0.00632 0.02028 0.01396 2.65715 R31 2.05576 -0.00101 0.00228 -0.00709 -0.00481 2.05095 R32 2.51551 0.00660 -0.01885 0.03027 0.01143 2.52693 R33 2.09279 0.00013 0.00646 -0.00592 0.00055 2.09334 R34 1.92413 -0.00460 0.00111 -0.01635 -0.01524 1.90890 R35 1.92314 -0.00589 0.00281 -0.01599 -0.01318 1.90996 R36 1.92220 -0.00479 0.00170 -0.01528 -0.01357 1.90863 R37 1.91882 -0.00384 0.00166 -0.01249 -0.01083 1.90799 R38 1.80931 0.00052 -0.00011 0.00194 0.00183 1.81114 R39 1.80986 0.00014 -0.00020 0.00095 0.00075 1.81061 R40 1.80378 0.00141 -0.00014 0.00491 0.00477 1.80854 R41 1.80860 0.00067 -0.00042 0.00188 0.00146 1.81006 R42 1.80482 0.00100 -0.00057 0.00315 0.00257 1.80739 A1 2.16977 -0.00654 0.00394 -0.02294 -0.02413 2.14564 A2 2.03456 -0.00130 0.01453 0.00601 0.00675 2.04130 A3 2.04864 0.00956 0.01351 0.04564 0.04559 2.09423 A4 1.95352 -0.00111 0.00251 -0.01477 -0.01230 1.94122 A5 1.92655 0.00052 0.00013 0.00651 0.00672 1.93328 A6 1.96509 0.00012 -0.00359 -0.00186 -0.00556 1.95953 A7 1.89973 0.00113 0.00126 0.01342 0.01465 1.91438 A8 1.83553 0.00084 -0.00510 0.01342 0.00836 1.84389 A9 1.87937 -0.00147 0.00490 -0.01618 -0.01132 1.86805 A10 1.88685 0.00216 0.00024 0.01615 0.01616 1.90301 A11 1.90097 0.00060 0.00446 0.00444 0.00873 1.90970 A12 1.89207 -0.00078 0.00254 -0.00692 -0.00448 1.88758 A13 1.92479 -0.00065 0.00555 -0.00479 0.00050 1.92529 A14 1.93268 -0.00005 0.00675 -0.00237 0.00431 1.93699 A15 1.92549 -0.00120 -0.01885 -0.00597 -0.02475 1.90073 A16 1.89237 0.00060 -0.00190 0.00328 0.00106 1.89343 A17 1.92799 0.00076 0.00030 0.00568 0.00593 1.93392 A18 1.90909 -0.00023 -0.00264 0.00408 0.00118 1.91027 A19 1.92494 -0.00091 0.00391 -0.00481 -0.00071 1.92424 A20 1.89295 -0.00056 0.00096 -0.00982 -0.00823 1.88472 A21 1.91596 0.00033 -0.00060 0.00139 0.00048 1.91644 A22 1.87615 -0.00036 -0.00017 -0.00402 -0.00419 1.87196 A23 1.89255 0.00136 -0.00125 0.01463 0.01322 1.90577 A24 1.93584 -0.00137 -0.00007 -0.01781 -0.01792 1.91792 A25 1.97218 -0.00027 0.00734 -0.00356 0.00372 1.97590 A26 1.89366 0.00034 -0.00549 0.00368 -0.00193 1.89173 A27 1.89401 0.00025 -0.00028 0.00624 0.00611 1.90012 A28 1.93977 0.00040 0.00057 0.00044 0.00098 1.94075 A29 1.93701 0.00048 -0.00239 0.00186 -0.00063 1.93638 A30 1.90865 -0.00034 0.00698 -0.00366 0.00338 1.91202 A31 1.89368 -0.00146 0.00394 -0.01126 -0.00720 1.88649 A32 1.92256 0.00022 -0.00309 -0.00023 -0.00343 1.91913 A33 1.86056 0.00070 -0.00640 0.01333 0.00699 1.86755 A34 1.93562 0.00062 -0.00364 0.00837 0.00483 1.94044 A35 1.92505 -0.00116 0.00144 -0.00749 -0.00598 1.91907 A36 1.84467 0.00091 -0.01388 0.01972 0.00597 1.85064 A37 1.82053 0.00076 0.00408 0.00610 0.01001 1.83054 A38 1.97478 -0.00108 0.00826 -0.01669 -0.00887 1.96591 A39 1.96528 -0.00010 0.00471 -0.01067 -0.00630 1.95898 A40 1.92464 -0.00080 -0.00383 0.00064 -0.00329 1.92135 A41 1.89464 0.00070 -0.00400 0.00264 -0.00129 1.89336 A42 1.93046 -0.00014 0.00477 -0.00701 -0.00227 1.92819 A43 1.92295 0.00032 -0.00127 0.00522 0.00367 1.92662 A44 1.91529 0.00099 0.00531 0.00546 0.01088 1.92617 A45 1.87518 -0.00107 -0.00078 -0.00712 -0.00793 1.86724 A46 1.89047 0.00009 0.00227 -0.00329 -0.00061 1.88986 A47 1.93535 -0.00049 -0.00475 0.02122 0.01573 1.95108 A48 1.91398 -0.00022 0.00039 -0.01020 -0.00973 1.90424 A49 1.93895 0.00084 -0.00374 0.00830 0.00452 1.94347 A50 1.91960 0.00036 -0.00035 0.00798 0.00750 1.92711 A51 1.86560 -0.00058 0.00622 -0.02419 -0.01767 1.84793 A52 1.96306 -0.00281 0.00195 -0.01478 -0.01368 1.94937 A53 1.86369 0.00212 -0.00414 0.01262 0.00844 1.87213 A54 1.89759 0.00016 0.00011 0.00332 0.00389 1.90148 A55 1.89792 0.00145 0.00187 0.01125 0.01353 1.91145 A56 1.86260 0.00021 -0.00563 -0.00062 -0.00611 1.85649 A57 1.98109 -0.00129 0.00607 -0.01272 -0.00676 1.97433 A58 1.80758 -0.00028 -0.00922 0.00036 -0.00892 1.79866 A59 1.99956 -0.00066 0.00786 -0.00921 -0.00127 1.99829 A60 1.84464 -0.00128 -0.01336 -0.01603 -0.03018 1.81446 A61 1.96971 0.00127 0.00108 0.02103 0.02220 1.99191 A62 1.87484 -0.00149 0.00027 -0.02174 -0.02304 1.85180 A63 1.95547 0.00206 0.01166 0.02095 0.03296 1.98842 A64 2.05907 0.00760 -0.00508 0.03509 0.03335 2.09242 A65 1.94340 -0.00388 0.00961 -0.03187 -0.02463 1.91877 A66 1.85746 0.00067 0.00660 0.02416 0.03014 1.88760 A67 2.09213 0.00308 -0.00497 0.02291 0.01857 2.11070 A68 1.95853 0.00259 0.01504 0.04936 0.05558 2.01410 A69 2.01326 -0.00151 0.02208 0.00762 0.02041 2.03368 A70 2.00994 0.00543 0.00877 0.05319 0.05386 2.06380 A71 1.98258 0.00611 0.00683 0.06113 0.05981 2.04238 A72 1.93160 -0.00018 0.00507 0.04948 0.04431 1.97592 A73 1.97634 -0.00012 -0.00053 0.00219 0.00145 1.97778 A74 1.98005 -0.00076 0.00461 -0.01071 -0.00615 1.97390 A75 1.88046 0.00109 -0.00160 0.01102 0.00942 1.88988 A76 1.89474 0.00192 0.00056 0.01603 0.01659 1.91133 A77 1.94109 0.00008 0.00231 -0.00304 -0.00073 1.94036 A78 1.89596 0.00167 0.00047 0.01411 0.01458 1.91054 A79 1.88129 0.00112 -0.00217 0.01008 0.00791 1.88920 D1 0.33544 0.00125 0.01828 -0.01141 0.00564 0.34108 D2 -1.81937 -0.00244 0.00481 -0.04541 -0.04226 -1.86163 D3 -2.53689 -0.00777 -0.05469 -0.14408 -0.19541 -2.73230 D4 1.59148 -0.01146 -0.06816 -0.17808 -0.24331 1.34817 D5 -0.09325 0.00081 -0.00374 0.03005 0.02850 -0.06475 D6 -2.53963 -0.00422 -0.04960 -0.08216 -0.13285 -2.67248 D7 2.77710 0.00834 0.07011 0.15802 0.22954 3.00664 D8 0.33072 0.00332 0.02425 0.04580 0.06820 0.39892 D9 -2.81642 -0.00043 0.03414 0.03039 0.06567 -2.75075 D10 -0.56308 0.01030 0.05382 0.21127 0.27175 -0.29133 D11 0.57519 -0.00637 -0.02925 -0.08235 -0.11826 0.45693 D12 2.82853 0.00436 -0.00957 0.09853 0.08782 2.91635 D13 -1.04597 0.00011 -0.00161 -0.00709 -0.00889 -1.05486 D14 3.08448 -0.00089 -0.00137 -0.02816 -0.02953 3.05495 D15 0.92294 -0.00214 -0.01185 -0.03708 -0.04837 0.87457 D16 1.07294 0.00115 0.00174 0.00452 0.00605 1.07899 D17 -1.07980 0.00015 0.00199 -0.01655 -0.01458 -1.09438 D18 3.04185 -0.00109 -0.00850 -0.02548 -0.03343 3.00842 D19 -3.10947 -0.00028 0.00568 -0.01282 -0.00744 -3.11691 D20 1.02098 -0.00128 0.00593 -0.03389 -0.02807 0.99291 D21 -1.14056 -0.00252 -0.00456 -0.04281 -0.04692 -1.18748 D22 1.09627 0.00056 0.00664 0.01433 0.02109 1.11736 D23 -1.03802 -0.00015 0.00403 0.00654 0.01064 -1.02738 D24 -3.04781 0.00061 0.00034 0.01224 0.01259 -3.03522 D25 -1.13089 -0.00009 -0.00535 -0.00077 -0.00629 -1.13717 D26 1.01963 -0.00039 -0.00133 -0.00603 -0.00737 1.01227 D27 3.00084 0.00040 -0.00418 0.00803 0.00379 3.00463 D28 -1.87032 0.00059 0.00156 0.01476 0.01634 -1.85397 D29 2.28125 0.00133 0.00418 0.02511 0.02918 2.31042 D30 0.25741 0.00030 0.00287 0.01061 0.01357 0.27098 D31 1.13801 -0.00088 -0.00521 -0.02444 -0.02945 1.10857 D32 -3.13726 -0.00029 -0.00147 -0.01653 -0.01796 3.12796 D33 -1.00840 -0.00051 -0.00366 -0.02154 -0.02528 -1.03368 D34 -0.95362 -0.00170 -0.01435 -0.03063 -0.04490 -0.99853 D35 1.05429 -0.00111 -0.01060 -0.02272 -0.03342 1.02087 D36 -3.10004 -0.00133 -0.01280 -0.02774 -0.04073 -3.14077 D37 -3.04915 -0.00015 0.00429 -0.02195 -0.01749 -3.06664 D38 -1.04124 0.00044 0.00804 -0.01404 -0.00601 -1.04725 D39 1.08761 0.00023 0.00584 -0.01905 -0.01332 1.07430 D40 3.01717 0.00008 0.00183 0.01101 0.01287 3.03003 D41 -1.18943 0.00173 0.01033 0.02337 0.03379 -1.15564 D42 0.94682 -0.00026 -0.00505 0.01094 0.00578 0.95260 D43 1.07460 -0.00006 -0.00285 0.00898 0.00611 1.08071 D44 -3.07106 0.00019 0.00516 0.01086 0.01589 -3.05517 D45 -0.99298 0.00052 0.00398 0.01703 0.02080 -0.97218 D46 -1.03660 0.00022 -0.00663 0.00934 0.00265 -1.03395 D47 1.10093 0.00047 0.00137 0.01123 0.01243 1.11336 D48 -3.10418 0.00080 0.00020 0.01740 0.01734 -3.08684 D49 3.13578 -0.00052 -0.00435 0.00138 -0.00250 3.13328 D50 -1.00988 -0.00027 0.00365 0.00326 0.00728 -1.00260 D51 1.06820 0.00006 0.00248 0.00943 0.01219 1.08039 D52 -1.08612 -0.00028 -0.00072 -0.00611 -0.00694 -1.09305 D53 3.06521 -0.00108 0.00550 -0.02764 -0.02228 3.04293 D54 1.00896 0.00007 0.00044 -0.00441 -0.00392 1.00504 D55 1.02696 0.00048 0.00084 0.00000 0.00060 1.02756 D56 -1.10490 -0.00032 0.00706 -0.02153 -0.01475 -1.11965 D57 3.12204 0.00083 0.00200 0.00169 0.00362 3.12565 D58 3.12565 -0.00002 0.00298 -0.00730 -0.00432 3.12133 D59 0.99379 -0.00082 0.00920 -0.02883 -0.01967 0.97412 D60 -1.06246 0.00033 0.00413 -0.00561 -0.00131 -1.06376 D61 1.04137 0.00002 0.00042 0.00465 0.00517 1.04654 D62 -3.06957 -0.00025 0.00453 0.00580 0.01047 -3.05910 D63 -0.90552 0.00214 0.01993 0.03072 0.05057 -0.85496 D64 -1.05032 -0.00062 0.00012 0.00003 0.00049 -1.04983 D65 1.12192 -0.00089 0.00423 0.00117 0.00579 1.12771 D66 -2.99721 0.00149 0.01962 0.02609 0.04588 -2.95133 D67 -3.13511 0.00043 -0.00307 0.01426 0.01077 -3.12434 D68 -0.96286 0.00016 0.00104 0.01541 0.01607 -0.94679 D69 1.20119 0.00255 0.01643 0.04033 0.05617 1.25735 D70 -2.63597 -0.00081 -0.00824 -0.00133 -0.01072 -2.64669 D71 -0.21014 0.00597 0.03510 0.13005 0.16550 -0.04464 D72 -0.57515 -0.00055 -0.01149 -0.00074 -0.01351 -0.58867 D73 1.85068 0.00623 0.03185 0.13063 0.16271 2.01339 D74 1.52912 -0.00181 -0.00651 -0.01182 -0.01912 1.51000 D75 -2.32824 0.00497 0.03682 0.11956 0.15711 -2.17113 D76 -1.11803 0.00131 0.00099 0.00518 0.00600 -1.11203 D77 0.99105 0.00006 0.00477 -0.00753 -0.00288 0.98817 D78 3.03882 0.00100 -0.00009 0.00765 0.00740 3.04622 D79 3.07770 0.00003 -0.00165 -0.00817 -0.00991 3.06779 D80 -1.09641 -0.00122 0.00213 -0.02089 -0.01879 -1.11520 D81 0.95136 -0.00028 -0.00274 -0.00570 -0.00851 0.94285 D82 0.97655 -0.00034 -0.00236 -0.01629 -0.01866 0.95789 D83 3.08563 -0.00159 0.00142 -0.02901 -0.02754 3.05808 D84 -1.14979 -0.00065 -0.00344 -0.01383 -0.01726 -1.16706 D85 3.13586 -0.00043 -0.00240 -0.00663 -0.00905 3.12681 D86 -1.06933 -0.00014 0.00101 -0.00403 -0.00299 -1.07232 D87 1.03162 0.00029 -0.00140 0.00263 0.00121 1.03283 D88 -3.11919 -0.00055 0.00346 -0.00671 -0.00317 -3.12236 D89 1.09183 0.00008 0.00116 -0.00556 -0.00435 1.08748 D90 -1.04987 0.00032 -0.01114 0.01313 0.00185 -1.04802 D91 1.02961 -0.00044 0.00346 -0.00179 0.00178 1.03139 D92 -1.04256 0.00019 0.00116 -0.00064 0.00060 -1.04195 D93 3.09893 0.00043 -0.01113 0.01805 0.00680 3.10573 D94 -1.00097 -0.00057 0.01057 -0.01119 -0.00058 -1.00156 D95 -3.07314 0.00006 0.00827 -0.01005 -0.00177 -3.07490 D96 1.06835 0.00030 -0.00403 0.00864 0.00443 1.07278 D97 -1.03785 -0.00131 -0.00462 -0.01186 -0.01639 -1.05424 D98 1.09822 -0.00147 -0.00277 -0.01763 -0.02034 1.07788 D99 -3.11477 -0.00159 -0.00779 -0.01653 -0.02436 -3.13914 D100 3.11998 0.00007 0.00110 -0.00086 0.00025 3.12023 D101 -1.05507 0.00041 -0.00568 0.00760 0.00194 -1.05313 D102 0.99819 -0.00055 -0.00619 -0.00350 -0.00973 0.98847 D103 -1.08385 0.00065 -0.00019 0.00871 0.00859 -1.07526 D104 1.02428 0.00099 -0.00697 0.01717 0.01028 1.03457 D105 3.07754 0.00003 -0.00748 0.00607 -0.00138 3.07616 D106 1.06405 -0.00024 0.01454 -0.01386 0.00069 1.06474 D107 -3.11100 0.00010 0.00776 -0.00540 0.00238 -3.10862 D108 -1.05774 -0.00085 0.00725 -0.01650 -0.00929 -1.06702 D109 -2.91791 0.00049 0.00047 0.00237 0.00276 -2.91515 D110 1.24395 -0.00025 0.00922 -0.01141 -0.00195 1.24200 D111 -0.81513 -0.00040 -0.00404 -0.00011 -0.00430 -0.81943 D112 1.11512 0.00006 -0.00100 -0.00268 -0.00344 1.11168 D113 -3.03840 0.00004 -0.00783 0.02678 0.01872 -3.01969 D114 -0.97643 0.00007 -0.00265 0.00703 0.00436 -0.97207 D115 -0.97599 -0.00049 0.00747 -0.00968 -0.00208 -0.97806 D116 1.15367 -0.00052 0.00064 0.01979 0.02008 1.17375 D117 -3.06754 -0.00049 0.00583 0.00003 0.00573 -3.06182 D118 -3.03729 0.00002 0.00596 -0.00742 -0.00125 -3.03854 D119 -0.90763 -0.00000 -0.00087 0.02204 0.02090 -0.88673 D120 1.15434 0.00003 0.00432 0.00229 0.00655 1.16089 D121 -1.05826 -0.00015 0.00634 -0.00385 0.00232 -1.05594 D122 1.05092 -0.00050 -0.00193 0.00178 -0.00029 1.05063 D123 3.13676 0.00023 0.00331 0.00706 0.01016 -3.13627 D124 -0.78683 0.00202 0.00544 0.03818 0.04392 -0.74291 D125 -2.86737 0.00050 0.00464 0.02480 0.02989 -2.83747 D126 1.27206 0.00070 -0.00028 0.03064 0.03069 1.30275 D127 -2.89016 0.00168 0.00852 0.02250 0.03079 -2.85937 D128 1.31248 0.00016 0.00772 0.00912 0.01677 1.32925 D129 -0.83127 0.00035 0.00280 0.01496 0.01757 -0.81371 D130 1.29866 0.00112 0.00715 0.02306 0.03008 1.32874 D131 -0.78188 -0.00040 0.00635 0.00968 0.01606 -0.76582 D132 -2.92563 -0.00020 0.00143 0.01553 0.01685 -2.90878 D133 0.14020 -0.00295 -0.01623 -0.02796 -0.04411 0.09609 D134 2.33752 -0.00195 -0.00138 -0.02396 -0.02424 2.31328 D135 2.20065 -0.00108 -0.01897 -0.01395 -0.03325 2.16740 D136 -1.88521 -0.00008 -0.00411 -0.00995 -0.01338 -1.89859 D137 -1.93924 -0.00168 -0.01389 -0.02314 -0.03729 -1.97654 D138 0.25808 -0.00067 0.00097 -0.01914 -0.01742 0.24066 D139 -3.03549 -0.00003 0.00408 0.01769 0.02141 -3.01409 D140 1.12539 0.00128 0.00307 0.02168 0.02512 1.15051 D141 -0.94478 0.00083 0.00514 0.02274 0.02787 -0.91691 Item Value Threshold Converged? Maximum Force 0.033733 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.446334 0.001800 NO RMS Displacement 0.058094 0.001200 NO Predicted change in Energy=-1.517832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651645 -0.847804 -2.223803 2 6 0 -5.025635 -3.467955 1.457095 3 6 0 -3.947155 -6.643703 0.654930 4 6 0 -5.248391 -2.779710 -0.882673 5 6 0 -6.156563 -3.984529 -1.134796 6 6 0 -5.770732 -5.065990 -0.117480 7 6 0 -4.321258 -5.549451 -0.339313 8 6 0 -3.445149 -4.299129 -0.101703 9 6 0 -3.798069 -3.207107 -1.120196 10 6 0 -2.843568 -2.034689 -1.024831 11 6 0 -5.424956 -2.244175 0.587519 12 7 0 -3.382693 -0.829875 -1.709905 13 7 0 -5.569848 -1.717197 -1.840301 14 7 0 -4.921411 0.024176 -3.220186 15 8 0 -5.872254 -4.576092 1.203083 16 8 0 -3.672931 -3.834650 1.220264 17 8 0 -5.143456 -3.212471 2.799321 18 8 0 -7.505221 -3.578971 -1.031399 19 8 0 -4.124037 -6.103750 -1.621115 20 8 0 -1.640304 -2.425164 -1.638686 21 8 0 -4.735066 -1.129077 0.849625 22 8 0 -4.773907 -7.773647 0.431685 23 1 0 -4.080910 -6.272161 1.669238 24 1 0 -2.893482 -6.893940 0.505451 25 1 0 -5.980914 -4.380168 -2.144644 26 1 0 -6.459749 -5.906238 -0.199487 27 1 0 -2.389379 -4.555077 -0.171343 28 1 0 -3.700202 -3.590639 -2.140385 29 1 0 -2.721188 -1.763915 0.019014 30 1 0 -6.516354 -2.145841 0.749650 31 1 0 -3.273286 -0.039936 -1.089888 32 1 0 -6.280470 -1.928584 -2.527219 33 1 0 -5.884448 0.281945 -3.382114 34 1 0 -4.277636 0.791960 -3.344623 35 1 0 -8.078450 -4.327602 -1.201620 36 1 0 -4.143249 -5.426677 -2.297227 37 1 0 -0.975810 -1.750061 -1.496755 38 1 0 -4.464981 -8.485761 0.990452 39 1 0 -4.263215 -3.109351 3.164149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.533660 0.000000 3 C 6.509674 3.448473 0.000000 4 C 2.426314 2.449044 4.357508 0.000000 5 C 3.645512 2.874674 3.893046 1.529684 0.000000 6 C 4.845829 2.363932 2.532041 2.466868 1.534065 7 C 5.076017 2.838284 1.525077 2.970906 2.539708 8 C 4.227362 2.370366 2.514266 2.483995 2.918565 9 C 2.740959 2.866599 3.870851 1.530529 2.483363 10 C 2.472928 3.602169 5.028172 2.521595 3.845765 11 C 3.232862 1.553466 4.641582 1.574622 2.555475 12 N 1.369179 4.437185 6.301719 2.822587 4.239923 13 N 1.321369 3.772816 5.755847 1.466056 2.445970 14 N 1.351259 5.838047 7.773436 3.665060 4.684460 15 O 5.208989 1.417482 2.877759 2.822511 2.428262 16 O 4.662696 1.421395 2.878469 2.831486 3.425960 17 O 5.573626 1.371395 4.219349 3.708823 4.135183 18 O 4.126016 3.514723 4.989601 2.398796 1.412108 19 O 5.316632 4.151587 2.345893 3.585905 2.976367 20 O 3.449435 4.704438 5.327129 3.703451 4.804385 21 O 3.087400 2.433885 5.574030 2.447232 3.756619 22 O 7.418482 4.433263 1.417791 5.185757 4.327010 23 H 6.701131 2.966662 1.088464 4.480231 4.171834 24 H 6.862632 4.145971 1.093246 4.939572 4.669344 25 H 3.775026 3.836302 4.134898 2.165786 1.098715 26 H 5.740632 3.278136 2.754454 3.421887 2.158632 27 H 4.803573 3.283823 2.733451 3.439748 3.930069 28 H 2.904367 3.835842 4.146802 2.153215 2.683294 29 H 3.097766 3.206603 5.071460 2.869082 4.250200 30 H 3.742120 2.114405 5.180784 2.161943 2.657322 31 H 1.959154 4.616185 6.863543 3.383835 4.886217 32 H 1.978186 4.451857 6.148396 2.119938 2.486183 33 H 2.034163 6.182010 8.247147 4.003187 4.829833 34 H 2.021124 6.462420 8.449540 4.445266 5.588251 35 H 4.989674 4.138532 5.087112 3.241440 1.953412 36 H 4.607596 4.325521 3.199194 3.198240 2.735775 37 H 3.854144 5.298817 6.116074 4.437591 5.653676 38 H 8.288828 5.070549 1.942652 6.056513 5.257301 39 H 5.856236 1.903658 4.346000 4.178038 4.778246 6 7 8 9 10 6 C 0.000000 7 C 1.543995 0.000000 8 C 2.448809 1.545099 0.000000 9 C 2.890032 2.523901 1.534403 0.000000 10 C 4.310495 3.873894 2.518284 1.514837 0.000000 11 C 2.929032 3.605830 2.935557 2.547604 3.050758 12 N 5.116955 5.003381 3.824387 2.484256 1.487131 13 N 3.771324 4.300943 3.768745 2.424373 2.863284 14 N 6.021456 6.302772 5.531298 4.014106 3.657314 15 O 1.412159 2.394160 2.769479 3.402056 4.538201 16 O 2.776064 2.406897 1.419585 2.426360 2.994687 17 O 3.512370 3.998563 3.532847 4.143996 4.615278 18 O 2.460676 3.807807 4.226955 3.726814 4.910791 19 O 2.459566 1.410376 2.454824 2.957654 4.307252 20 O 5.133076 4.317065 3.021841 2.352917 1.406105 21 O 4.184158 4.596141 3.552202 3.012701 2.812736 22 O 2.937116 2.397161 3.757976 4.920760 6.227623 23 H 2.739107 2.148104 2.726404 4.153973 5.171575 24 H 3.465257 2.135373 2.721400 4.129617 5.094759 25 H 2.150331 2.716782 3.257343 2.681488 4.074088 26 H 1.089718 2.172555 3.417628 3.900968 5.361610 27 H 3.420159 2.179254 1.088581 2.168352 2.699460 28 H 3.248985 2.732492 2.173300 1.094285 2.097442 29 H 4.496894 4.125397 2.639318 2.130792 1.085314 30 H 3.136103 4.193906 3.846265 3.465787 4.080502 31 H 5.695967 5.658300 4.375702 3.210496 2.041550 32 H 3.988733 4.662201 4.420595 3.126764 3.752430 33 H 6.266672 6.760723 6.139830 4.652175 4.491161 34 H 6.852691 7.017641 6.093337 4.601152 3.927841 35 H 2.654457 4.043883 4.762154 4.425359 5.717753 36 H 2.744102 1.969820 2.564964 2.535950 3.848864 37 H 5.990748 5.192981 3.813338 3.198425 1.947368 38 H 3.824569 3.226585 4.445307 5.723967 6.950301 39 H 4.107327 4.269860 3.570797 4.310629 4.551686 11 12 13 14 15 11 C 0.000000 12 N 3.383673 0.000000 13 N 2.488576 2.363893 0.000000 14 N 4.460672 2.319053 2.314505 0.000000 15 O 2.452922 5.358876 4.186515 6.452276 0.000000 16 O 2.449401 4.206994 4.177195 6.013887 2.321003 17 O 2.430824 5.395384 4.893234 6.838102 2.222293 18 O 2.954671 5.001314 2.804674 4.944647 2.941723 19 O 4.633225 5.326466 4.623880 6.383128 3.655967 20 O 4.394580 2.363459 3.997897 4.389314 5.532770 21 O 1.337195 2.910264 2.877229 4.234156 3.646921 22 O 5.569848 7.398504 6.517364 8.611851 3.467821 23 H 4.381922 6.443957 5.939822 8.016032 2.510551 24 H 5.294847 6.474566 6.282050 8.114998 3.838254 25 H 3.512302 4.420897 2.711644 4.655919 3.355215 26 H 3.885985 6.125284 4.586095 6.830880 2.020308 27 H 3.889841 4.151021 4.577594 6.056087 3.744317 28 H 3.497027 2.812107 2.663722 3.965377 4.107031 29 H 2.804320 2.073447 3.402073 4.304726 4.386294 30 H 1.107748 4.195356 2.790601 4.797125 2.554718 31 H 3.507428 1.010145 2.941176 2.694178 5.708683 32 H 3.245473 3.205040 1.010705 2.478007 4.592503 33 H 4.727621 3.207991 2.544156 1.010002 6.680172 34 H 5.098647 2.470542 3.198228 1.009664 7.213904 35 H 3.818733 5.877294 3.676304 5.742776 3.272865 36 H 4.482505 4.696167 4.000526 5.582938 3.995638 37 H 4.937939 2.585586 4.606982 4.656812 6.265041 38 H 6.327819 8.189986 7.419390 9.505621 4.160666 39 H 2.955874 5.452314 5.356295 7.142264 2.930208 16 17 18 19 20 16 O 0.000000 17 O 2.245656 0.000000 18 O 4.452169 4.515160 0.000000 19 O 3.664116 5.379494 4.260831 0.000000 20 O 3.780452 5.708575 6.008104 4.438607 0.000000 21 O 2.930124 2.882468 4.148974 5.587959 4.177211 22 O 4.165298 5.152339 5.214978 2.724862 6.535455 23 H 2.511869 3.430422 5.125681 3.294941 5.630124 24 H 3.236936 4.886454 5.883796 2.580881 5.112507 25 H 4.116671 5.148557 2.050547 2.587046 4.787371 26 H 3.751471 4.240503 2.683516 2.741457 6.116880 27 H 2.025609 4.267596 5.278667 2.740304 2.692719 28 H 3.369606 5.160105 3.963352 2.600963 2.419341 29 H 2.576190 3.961793 5.223483 4.846873 2.086511 30 H 3.340451 2.687694 2.490754 5.196995 5.436730 31 H 4.460535 5.356161 5.517016 6.146204 2.942298 32 H 4.947320 5.595819 2.541903 4.785733 4.750497 33 H 6.558890 7.139338 4.802025 6.853997 5.327357 34 H 6.527586 7.384657 5.905366 7.109493 4.496179 35 H 5.051449 5.085788 0.958131 4.355234 6.727557 36 H 3.889537 5.646054 4.039702 0.957040 3.963267 37 H 4.359147 6.161508 6.796666 5.374142 0.957842 38 H 4.723663 5.616042 6.116169 3.551126 7.184845 39 H 2.157124 0.958414 5.322947 5.646640 5.514979 21 22 23 24 25 21 O 0.000000 22 O 6.657814 0.000000 23 H 5.248904 2.065488 0.000000 24 H 6.061644 2.077336 1.775104 0.000000 25 H 4.592099 4.428322 4.662118 4.782707 0.000000 26 H 5.186177 2.593773 3.047114 3.767061 2.518295 27 H 4.275757 4.050780 3.032721 2.486453 4.101662 28 H 4.008789 5.026524 4.674261 4.308484 2.413508 29 H 2.269062 6.364026 4.989625 5.155914 4.706592 30 H 2.053482 5.899952 4.878888 5.977397 3.695382 31 H 2.661718 8.023549 6.863356 7.047462 5.223157 32 H 3.798758 6.722322 6.427672 6.732275 2.499272 33 H 4.606482 8.981700 8.469073 8.692086 4.824514 34 H 4.635876 9.374242 8.664831 8.707009 5.576021 35 H 5.061263 5.046080 5.291830 6.031921 2.300373 36 H 5.359318 3.654170 4.056054 3.401438 2.120253 37 H 4.474721 7.377534 6.333604 5.843439 5.691070 38 H 7.362987 0.956432 2.346974 2.288828 5.383565 39 H 3.082393 5.429809 3.503051 4.823687 5.722652 26 27 28 29 30 26 H 0.000000 27 H 4.288863 0.000000 28 H 4.091966 2.554510 0.000000 29 H 5.584212 2.817253 2.993057 0.000000 30 H 3.878744 4.866680 4.286077 3.883682 0.000000 31 H 6.734973 4.691642 3.727370 2.122871 4.282082 32 H 4.612181 5.252543 3.093518 4.379373 3.292523 33 H 6.982385 6.776528 4.616246 5.075375 4.833727 34 H 7.714879 6.498155 4.581571 4.502120 5.514127 35 H 2.473168 5.786083 4.538001 6.063225 3.317783 36 H 3.161750 2.890525 1.895238 4.561037 5.067443 37 H 7.002164 3.409252 3.350268 2.311729 5.991711 38 H 3.471166 4.594363 5.860823 7.011970 6.667886 39 H 4.895037 4.089853 5.355997 3.752322 3.440173 31 32 33 34 35 31 H 0.000000 32 H 3.830935 0.000000 33 H 3.489423 2.402940 0.000000 34 H 2.604727 3.475752 1.686227 0.000000 35 H 6.440976 3.277992 5.551227 6.726705 0.000000 36 H 5.588513 4.105760 6.066063 6.307657 4.230145 37 H 2.892829 5.406768 5.637229 4.558349 7.561634 38 H 8.779516 7.659411 9.899843 10.242269 5.928965 39 H 5.338361 6.152658 7.548698 7.588448 5.924534 36 37 38 39 36 H 0.000000 37 H 4.918427 0.000000 38 H 4.502260 7.983117 0.000000 39 H 5.933888 5.863337 5.802711 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111524 -0.006684 0.615532 2 6 0 0.848759 1.134069 -1.273625 3 6 0 3.268782 -1.048985 -0.146805 4 6 0 -0.747271 0.521462 0.480004 5 6 0 0.311933 0.843797 1.535522 6 6 0 1.683998 0.637065 0.881262 7 6 0 1.893972 -0.838727 0.478933 8 6 0 0.790515 -1.126694 -0.563559 9 6 0 -0.594527 -0.945604 0.071466 10 6 0 -1.695507 -1.384086 -0.872096 11 6 0 -0.587287 1.456664 -0.776673 12 7 0 -3.023284 -0.868226 -0.444945 13 7 0 -2.082664 0.693158 1.060148 14 7 0 -4.296558 0.049195 1.262426 15 8 0 1.814566 1.430766 -0.279420 16 8 0 0.955958 -0.231591 -1.652890 17 8 0 1.201058 1.883396 -2.366840 18 8 0 0.112552 2.160066 2.006406 19 8 0 1.829255 -1.716363 1.581079 20 8 0 -1.713995 -2.790061 -0.867143 21 8 0 -1.541772 1.299669 -1.699929 22 8 0 4.265533 -0.762419 0.819890 23 1 0 3.378373 -0.392952 -1.008410 24 1 0 3.335324 -2.087556 -0.481666 25 1 0 0.222155 0.146846 2.380137 26 1 0 2.467675 0.949701 1.570895 27 1 0 0.896013 -2.134521 -0.961257 28 1 0 -0.692590 -1.576878 0.959913 29 1 0 -1.505729 -0.963829 -1.854580 30 1 0 -0.508286 2.489151 -0.383179 31 1 0 -3.480229 -0.468606 -1.252347 32 1 0 -2.120810 0.946649 2.037805 33 1 0 -4.510691 0.878971 1.796957 34 1 0 -5.098844 -0.333994 0.783965 35 1 0 0.765732 2.362190 2.677612 36 1 0 0.933486 -1.794141 1.908912 37 1 0 -2.321265 -3.103667 -1.538213 38 1 0 5.116729 -0.993113 0.449744 39 1 0 1.184186 1.315496 -3.138695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4832964 0.2566301 0.2465645 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2252.4446087440 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2252.4055961849 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53482 LenP2D= 111133. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.36D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999246 0.038694 0.001728 -0.002649 Ang= 4.45 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17380947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2405 1317. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2393 2040. Error on total polarization charges = 0.00872 SCF Done: E(RwB97XD) = -1195.54250412 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53482 LenP2D= 111133. 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 0.001464763 0.005384567 -0.006017381 2 6 0.002831244 -0.001303499 -0.001003431 3 6 -0.002710022 -0.001574517 -0.000285177 4 6 -0.003572734 0.004312511 0.000425842 5 6 0.000559193 -0.001592765 -0.000916507 6 6 -0.000834923 -0.000830422 -0.001397653 7 6 0.001224058 0.000075920 0.001717221 8 6 -0.001697732 -0.001338563 -0.000434875 9 6 -0.000177560 -0.000634087 0.003624564 10 6 -0.001694445 0.006191308 -0.003896082 11 6 0.001255268 0.004695168 0.002792671 12 7 -0.006241607 -0.010386801 0.007337611 13 7 0.012599125 -0.005777656 -0.015977944 14 7 -0.004470082 0.003255729 0.015536227 15 8 -0.001166342 0.002390687 0.002761475 16 8 -0.000857611 0.000134109 -0.000177345 17 8 -0.000006336 -0.002470667 0.000366588 18 8 0.001845008 0.001147742 0.000032998 19 8 0.000560100 -0.000357804 -0.001775335 20 8 -0.002962407 -0.000171805 -0.000312320 21 8 -0.001070651 -0.003371787 -0.003238744 22 8 0.001108334 0.001095547 -0.000686965 23 1 0.001130367 0.001129311 0.000274905 24 1 0.000728251 0.000007344 -0.001127675 25 1 0.000015806 0.000687784 0.000457030 26 1 0.000173057 0.000029107 0.000688581 27 1 0.000295350 0.000184213 0.000445690 28 1 0.000610991 -0.000837856 0.000029137 29 1 0.001935733 0.000697641 0.000855847 30 1 -0.000611917 -0.001217899 -0.001129862 31 1 0.002283962 0.005718562 -0.004700453 32 1 -0.005616679 0.002813207 0.005937353 33 1 0.001168257 -0.002927609 -0.000002405 34 1 0.002373976 -0.005506378 -0.000997098 35 1 0.001380298 -0.000213293 -0.000290663 36 1 0.000027805 -0.000967899 0.000923045 37 1 -0.000614686 -0.000193683 0.001391979 38 1 -0.000670045 0.000693594 0.000228658 39 1 -0.000595164 0.001030937 -0.001459505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015977944 RMS 0.003495508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013877933 RMS 0.001561768 Search for a local minimum. Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.36D-02 DEPred=-1.52D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 1.4270D+00 1.9860D+00 Trust test= 8.98D-01 RLast= 6.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00763 0.00885 0.00976 0.01114 Eigenvalues --- 0.01122 0.01245 0.01293 0.01392 0.01474 Eigenvalues --- 0.01582 0.01654 0.01946 0.02200 0.02532 Eigenvalues --- 0.02711 0.02904 0.03084 0.03396 0.03633 Eigenvalues --- 0.04149 0.04355 0.04599 0.04788 0.04985 Eigenvalues --- 0.05022 0.05169 0.05335 0.05358 0.05477 Eigenvalues --- 0.05895 0.05972 0.06051 0.06088 0.06121 Eigenvalues --- 0.06386 0.06564 0.06673 0.06883 0.07296 Eigenvalues --- 0.07482 0.07563 0.08252 0.08488 0.09241 Eigenvalues --- 0.09918 0.10288 0.10847 0.11083 0.11336 Eigenvalues --- 0.11801 0.12181 0.12764 0.13684 0.13853 Eigenvalues --- 0.15104 0.15334 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.16302 0.16618 Eigenvalues --- 0.18446 0.21006 0.22050 0.23671 0.23822 Eigenvalues --- 0.24907 0.25222 0.25592 0.25937 0.26278 Eigenvalues --- 0.28331 0.29755 0.30560 0.31732 0.32502 Eigenvalues --- 0.32979 0.34449 0.35002 0.36401 0.36947 Eigenvalues --- 0.37214 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37328 0.37571 0.39130 0.39527 Eigenvalues --- 0.40175 0.41025 0.45018 0.45364 0.47603 Eigenvalues --- 0.47688 0.47910 0.48170 0.52894 0.53217 Eigenvalues --- 0.55472 0.55473 0.55473 0.55476 0.55682 Eigenvalues --- 0.62198 RFO step: Lambda=-1.05560978D-02 EMin= 5.15622459D-03 Quartic linear search produced a step of 0.44330. Iteration 1 RMS(Cart)= 0.06409952 RMS(Int)= 0.00591941 Iteration 2 RMS(Cart)= 0.00661867 RMS(Int)= 0.00208670 Iteration 3 RMS(Cart)= 0.00013861 RMS(Int)= 0.00208399 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00208399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58737 -0.00481 -0.01147 -0.00960 -0.02088 2.56649 R2 2.49703 -0.00572 -0.00031 -0.01253 -0.01080 2.48623 R3 2.55351 -0.01388 0.02923 -0.06651 -0.03728 2.51623 R4 2.93562 0.00103 0.00789 0.00744 0.01554 2.95117 R5 2.67865 -0.00107 0.00302 -0.00647 -0.00326 2.67539 R6 2.68605 -0.00141 -0.00089 -0.00911 -0.00978 2.67626 R7 2.59156 -0.00129 0.00488 -0.00225 0.00264 2.59420 R8 2.88198 -0.00212 0.00624 -0.00846 -0.00222 2.87976 R9 2.67924 -0.00160 -0.00480 -0.00581 -0.01062 2.66862 R10 2.05690 0.00050 -0.00180 0.00384 0.00204 2.05894 R11 2.06594 0.00085 -0.00287 0.00562 0.00276 2.06869 R12 2.89068 -0.00176 0.00361 -0.00657 -0.00284 2.88784 R13 2.89228 -0.00203 0.00135 -0.00810 -0.00644 2.88584 R14 2.97561 -0.00207 0.01372 -0.00737 0.00628 2.98188 R15 2.77044 -0.00169 -0.00431 -0.00877 -0.01113 2.75931 R16 2.89896 0.00009 0.00110 -0.00075 0.00037 2.89934 R17 2.66850 -0.00283 0.00871 -0.01582 -0.00711 2.66139 R18 2.07627 -0.00066 -0.00223 0.00109 -0.00114 2.07513 R19 2.91773 0.00056 0.00461 -0.00300 0.00116 2.91889 R20 2.66859 0.00179 0.00692 0.00232 0.00933 2.67792 R21 2.05927 -0.00018 -0.00262 0.00175 -0.00087 2.05840 R22 2.91981 -0.00061 -0.00391 0.00039 -0.00382 2.91599 R23 2.66522 0.00138 0.00096 0.00445 0.00541 2.67064 R24 2.89960 -0.00027 0.00706 -0.00467 0.00217 2.90177 R25 2.68263 -0.00080 0.00553 -0.00470 0.00082 2.68345 R26 2.05712 0.00021 -0.00486 0.00316 -0.00171 2.05542 R27 2.86263 0.00034 0.00279 0.00476 0.00553 2.86816 R28 2.06790 0.00032 -0.00559 0.00419 -0.00139 2.06651 R29 2.81027 -0.00525 -0.00460 -0.01514 -0.02166 2.78861 R30 2.65715 -0.00343 0.00619 -0.01550 -0.00931 2.64784 R31 2.05095 0.00122 -0.00213 0.00587 0.00374 2.05468 R32 2.52693 -0.00400 0.00506 -0.02353 -0.01847 2.50847 R33 2.09334 0.00033 0.00024 0.00522 0.00546 2.09880 R34 1.90890 0.00184 -0.00675 0.00640 -0.00035 1.90854 R35 1.90996 -0.00068 -0.00584 0.00003 -0.00581 1.90415 R36 1.90863 -0.00186 -0.00602 -0.00335 -0.00937 1.89926 R37 1.90799 -0.00255 -0.00480 -0.00529 -0.01009 1.89790 R38 1.81114 -0.00099 0.00081 -0.00248 -0.00167 1.80947 R39 1.81061 -0.00061 0.00033 -0.00161 -0.00128 1.80933 R40 1.80854 -0.00134 0.00211 -0.00348 -0.00137 1.80717 R41 1.81006 -0.00036 0.00065 -0.00112 -0.00047 1.80959 R42 1.80739 -0.00060 0.00114 -0.00186 -0.00072 1.80667 A1 2.14564 0.00118 -0.01070 -0.00070 -0.01059 2.13504 A2 2.04130 0.00069 0.00299 0.00592 0.00307 2.04438 A3 2.09423 -0.00179 0.02021 -0.00505 0.00932 2.10355 A4 1.94122 -0.00004 -0.00545 -0.00258 -0.00826 1.93296 A5 1.93328 -0.00010 0.00298 0.00560 0.00889 1.94217 A6 1.95953 0.00066 -0.00247 0.00220 -0.00041 1.95912 A7 1.91438 0.00057 0.00650 0.00506 0.01150 1.92588 A8 1.84389 -0.00081 0.00371 -0.00947 -0.00567 1.83822 A9 1.86805 -0.00030 -0.00502 -0.00128 -0.00637 1.86168 A10 1.90301 -0.00128 0.00717 -0.00923 -0.00211 1.90090 A11 1.90970 -0.00037 0.00387 -0.00297 0.00082 1.91052 A12 1.88758 -0.00033 -0.00199 -0.00493 -0.00695 1.88064 A13 1.92529 0.00113 0.00022 0.01273 0.01286 1.93816 A14 1.93699 0.00074 0.00191 0.00719 0.00909 1.94608 A15 1.90073 0.00007 -0.01097 -0.00324 -0.01426 1.88647 A16 1.89343 -0.00041 0.00047 -0.00693 -0.00704 1.88639 A17 1.93392 0.00058 0.00263 0.00996 0.01262 1.94654 A18 1.91027 0.00037 0.00052 0.00809 0.00810 1.91837 A19 1.92424 -0.00038 -0.00031 -0.00676 -0.00683 1.91741 A20 1.88472 0.00057 -0.00365 0.00840 0.00572 1.89043 A21 1.91644 -0.00072 0.00021 -0.01261 -0.01257 1.90388 A22 1.87196 0.00059 -0.00186 0.00375 0.00192 1.87388 A23 1.90577 -0.00128 0.00586 -0.01338 -0.00768 1.89809 A24 1.91792 0.00007 -0.00794 -0.00073 -0.00856 1.90936 A25 1.97590 0.00032 0.00165 0.00590 0.00742 1.98332 A26 1.89173 0.00022 -0.00086 0.00535 0.00453 1.89626 A27 1.90012 0.00010 0.00271 -0.00083 0.00183 1.90195 A28 1.94075 -0.00050 0.00043 -0.00717 -0.00672 1.93403 A29 1.93638 -0.00014 -0.00028 0.00129 0.00091 1.93729 A30 1.91202 0.00054 0.00150 0.00729 0.00885 1.92087 A31 1.88649 0.00036 -0.00319 0.00518 0.00203 1.88852 A32 1.91913 -0.00006 -0.00152 -0.00144 -0.00306 1.91607 A33 1.86755 -0.00019 0.00310 -0.00514 -0.00198 1.86556 A34 1.94044 0.00028 0.00214 -0.00145 0.00077 1.94122 A35 1.91907 0.00022 -0.00265 0.00175 -0.00091 1.91816 A36 1.85064 -0.00066 0.00265 -0.00936 -0.00671 1.84393 A37 1.83054 -0.00069 0.00444 -0.00250 0.00194 1.83248 A38 1.96591 0.00024 -0.00393 0.00387 -0.00015 1.96576 A39 1.95898 0.00065 -0.00279 0.00805 0.00524 1.96422 A40 1.92135 0.00022 -0.00146 0.00612 0.00461 1.92596 A41 1.89336 0.00042 -0.00057 -0.00243 -0.00286 1.89050 A42 1.92819 0.00009 -0.00101 0.00423 0.00294 1.93113 A43 1.92662 -0.00086 0.00163 -0.00851 -0.00698 1.91964 A44 1.92617 0.00034 0.00482 0.00416 0.00904 1.93521 A45 1.86724 -0.00024 -0.00352 -0.00404 -0.00744 1.85980 A46 1.88986 0.00092 -0.00027 0.00836 0.00827 1.89814 A47 1.95108 -0.00170 0.00697 -0.00632 0.00112 1.95220 A48 1.90424 -0.00001 -0.00431 -0.00350 -0.00817 1.89607 A49 1.94347 0.00116 0.00200 0.01098 0.01234 1.95581 A50 1.92711 -0.00076 0.00333 -0.00990 -0.00636 1.92074 A51 1.84793 0.00033 -0.00783 -0.00043 -0.00838 1.83955 A52 1.94937 0.00005 -0.00607 0.01076 0.00351 1.95288 A53 1.87213 -0.00172 0.00374 -0.01890 -0.01540 1.85673 A54 1.90148 0.00143 0.00173 0.01638 0.01887 1.92035 A55 1.91145 0.00134 0.00600 0.00368 0.01056 1.92200 A56 1.85649 -0.00067 -0.00271 -0.00310 -0.00598 1.85050 A57 1.97433 -0.00038 -0.00300 -0.00801 -0.01109 1.96324 A58 1.79866 0.00006 -0.00395 -0.00495 -0.00905 1.78961 A59 1.99829 0.00128 -0.00056 0.01348 0.01294 2.01123 A60 1.81446 0.00003 -0.01338 0.00209 -0.01186 1.80260 A61 1.99191 -0.00194 0.00984 -0.02033 -0.01045 1.98146 A62 1.85180 -0.00040 -0.01021 -0.00968 -0.02027 1.83153 A63 1.98842 0.00096 0.01461 0.01787 0.03250 2.02092 A64 2.09242 0.00118 0.01478 0.01357 0.02830 2.12071 A65 1.91877 -0.00120 -0.01092 0.00810 -0.00619 1.91258 A66 1.88760 0.00214 0.01336 0.03526 0.04727 1.93487 A67 2.11070 -0.00063 0.00823 0.00347 0.00530 2.11600 A68 2.01410 0.00283 0.02464 0.05835 0.06840 2.08251 A69 2.03368 -0.00001 0.00905 0.02764 0.02004 2.05371 A70 2.06380 0.00011 0.02388 0.02152 0.03433 2.09813 A71 2.04238 -0.00176 0.02651 0.00633 0.02173 2.06411 A72 1.97592 0.00353 0.01964 0.05018 0.05757 2.03349 A73 1.97778 -0.00091 0.00064 -0.00412 -0.00363 1.97416 A74 1.97390 0.00029 -0.00273 0.00035 -0.00256 1.97134 A75 1.88988 -0.00167 0.00418 -0.01380 -0.00963 1.88026 A76 1.91133 -0.00230 0.00735 -0.01774 -0.01039 1.90093 A77 1.94036 0.00006 -0.00032 0.00179 0.00147 1.94183 A78 1.91054 -0.00184 0.00647 -0.01429 -0.00782 1.90272 A79 1.88920 -0.00001 0.00351 -0.00134 0.00216 1.89136 D1 0.34108 -0.00147 0.00250 -0.08751 -0.08619 0.25489 D2 -1.86163 -0.00443 -0.01874 -0.15819 -0.17692 -2.03855 D3 -2.73230 -0.00268 -0.08663 -0.09027 -0.17656 -2.90887 D4 1.34817 -0.00564 -0.10786 -0.16095 -0.26729 1.08087 D5 -0.06475 0.00198 0.01263 0.10399 0.11828 0.05353 D6 -2.67248 -0.00237 -0.05889 -0.08106 -0.14464 -2.81712 D7 3.00664 0.00332 0.10176 0.10726 0.21138 -3.06516 D8 0.39892 -0.00102 0.03023 -0.07780 -0.05154 0.34738 D9 -2.75075 -0.00018 0.02911 0.00709 0.03566 -2.71509 D10 -0.29133 0.00392 0.12046 0.14130 0.26578 -0.02556 D11 0.45693 -0.00148 -0.05242 0.00425 -0.05218 0.40475 D12 2.91635 0.00263 0.03893 0.13846 0.17794 3.09429 D13 -1.05486 -0.00079 -0.00394 -0.00804 -0.01209 -1.06695 D14 3.05495 0.00084 -0.01309 0.01288 -0.00019 3.05476 D15 0.87457 -0.00119 -0.02144 -0.01958 -0.04094 0.83363 D16 1.07899 -0.00016 0.00268 0.00055 0.00308 1.08207 D17 -1.09438 0.00147 -0.00646 0.02147 0.01498 -1.07940 D18 3.00842 -0.00056 -0.01482 -0.01099 -0.02577 2.98265 D19 -3.11691 -0.00018 -0.00330 0.00423 0.00082 -3.11609 D20 0.99291 0.00145 -0.01245 0.02515 0.01272 1.00563 D21 -1.18748 -0.00058 -0.02080 -0.00731 -0.02803 -1.21551 D22 1.11736 0.00045 0.00935 0.01457 0.02406 1.14142 D23 -1.02738 0.00021 0.00472 0.00570 0.01040 -1.01699 D24 -3.03522 0.00072 0.00558 0.00976 0.01537 -3.01985 D25 -1.13717 0.00023 -0.00279 0.00086 -0.00211 -1.13928 D26 1.01227 0.00050 -0.00327 0.00485 0.00152 1.01379 D27 3.00463 -0.00033 0.00168 -0.00442 -0.00285 3.00178 D28 -1.85397 0.00066 0.00725 0.02359 0.03066 -1.82331 D29 2.31042 0.00085 0.01293 0.03164 0.04463 2.35505 D30 0.27098 0.00074 0.00602 0.03103 0.03718 0.30816 D31 1.10857 -0.00011 -0.01305 -0.02924 -0.04230 1.06626 D32 3.12796 -0.00066 -0.00796 -0.03210 -0.04002 3.08794 D33 -1.03368 -0.00015 -0.01120 -0.02709 -0.03826 -1.07194 D34 -0.99853 -0.00048 -0.01991 -0.03733 -0.05727 -1.05579 D35 1.02087 -0.00102 -0.01482 -0.04018 -0.05499 0.96588 D36 -3.14077 -0.00051 -0.01806 -0.03517 -0.05323 3.08918 D37 -3.06664 -0.00017 -0.00775 -0.02890 -0.03670 -3.10334 D38 -1.04725 -0.00071 -0.00266 -0.03176 -0.03441 -1.08166 D39 1.07430 -0.00020 -0.00590 -0.02675 -0.03266 1.04164 D40 3.03003 0.00039 0.00570 0.02119 0.02689 3.05692 D41 -1.15564 -0.00018 0.01498 0.01955 0.03453 -1.12111 D42 0.95260 0.00115 0.00256 0.02871 0.03127 0.98387 D43 1.08071 0.00011 0.00271 0.00737 0.01013 1.09084 D44 -3.05517 0.00010 0.00704 0.00888 0.01573 -3.03944 D45 -0.97218 -0.00052 0.00922 -0.00075 0.00827 -0.96392 D46 -1.03395 0.00049 0.00118 0.01403 0.01536 -1.01858 D47 1.11336 0.00048 0.00551 0.01553 0.02096 1.13432 D48 -3.08684 -0.00014 0.00769 0.00591 0.01350 -3.07334 D49 3.13328 0.00077 -0.00111 0.01804 0.01748 -3.13242 D50 -1.00260 0.00077 0.00323 0.01954 0.02308 -0.97952 D51 1.08039 0.00014 0.00540 0.00991 0.01562 1.09601 D52 -1.09305 0.00052 -0.00307 0.00887 0.00577 -1.08728 D53 3.04293 -0.00047 -0.00988 -0.00661 -0.01646 3.02647 D54 1.00504 0.00013 -0.00174 -0.00018 -0.00182 1.00322 D55 1.02756 0.00074 0.00027 0.01255 0.01263 1.04019 D56 -1.11965 -0.00025 -0.00654 -0.00294 -0.00960 -1.12925 D57 3.12565 0.00035 0.00160 0.00350 0.00504 3.13069 D58 3.12133 -0.00001 -0.00192 -0.00162 -0.00315 3.11818 D59 0.97412 -0.00100 -0.00872 -0.01711 -0.02538 0.94874 D60 -1.06376 -0.00040 -0.00058 -0.01067 -0.01074 -1.07451 D61 1.04654 -0.00029 0.00229 -0.00617 -0.00385 1.04269 D62 -3.05910 0.00020 0.00464 -0.00493 -0.00022 -3.05932 D63 -0.85496 -0.00020 0.02242 -0.00322 0.01910 -0.83586 D64 -1.04983 0.00010 0.00022 0.00047 0.00131 -1.04852 D65 1.12771 0.00058 0.00257 0.00171 0.00495 1.13266 D66 -2.95133 0.00018 0.02034 0.00341 0.02426 -2.92706 D67 -3.12434 0.00008 0.00478 0.00210 0.00609 -3.11824 D68 -0.94679 0.00056 0.00712 0.00334 0.00973 -0.93707 D69 1.25735 0.00016 0.02490 0.00504 0.02905 1.28640 D70 -2.64669 -0.00154 -0.00475 -0.05572 -0.06120 -2.70790 D71 -0.04464 0.00367 0.07337 0.14007 0.21169 0.16706 D72 -0.58867 -0.00150 -0.00599 -0.05472 -0.06182 -0.65048 D73 2.01339 0.00371 0.07213 0.14107 0.21108 2.22447 D74 1.51000 -0.00204 -0.00847 -0.06522 -0.07397 1.43603 D75 -2.17113 0.00317 0.06965 0.13058 0.19893 -1.97220 D76 -1.11203 -0.00074 0.00266 -0.01687 -0.01454 -1.12656 D77 0.98817 -0.00071 -0.00128 -0.01426 -0.01586 0.97232 D78 3.04622 -0.00070 0.00328 -0.01528 -0.01221 3.03401 D79 3.06779 0.00026 -0.00439 -0.00634 -0.01081 3.05698 D80 -1.11520 0.00028 -0.00833 -0.00373 -0.01212 -1.12732 D81 0.94285 0.00030 -0.00377 -0.00474 -0.00848 0.93437 D82 0.95789 -0.00022 -0.00827 -0.01282 -0.02118 0.93670 D83 3.05808 -0.00020 -0.01221 -0.01021 -0.02250 3.03558 D84 -1.16706 -0.00018 -0.00765 -0.01123 -0.01885 -1.18591 D85 3.12681 -0.00036 -0.00401 -0.01056 -0.01450 3.11231 D86 -1.07232 -0.00029 -0.00133 -0.01125 -0.01264 -1.08496 D87 1.03283 0.00026 0.00054 -0.00121 -0.00069 1.03214 D88 -3.12236 -0.00004 -0.00141 0.00184 0.00042 -3.12194 D89 1.08748 -0.00005 -0.00193 0.00198 -0.00005 1.08744 D90 -1.04802 -0.00053 0.00082 -0.00849 -0.00770 -1.05572 D91 1.03139 0.00021 0.00079 0.00132 0.00216 1.03355 D92 -1.04195 0.00020 0.00027 0.00146 0.00170 -1.04026 D93 3.10573 -0.00028 0.00301 -0.00902 -0.00595 3.09977 D94 -1.00156 0.00027 -0.00026 0.00530 0.00505 -0.99651 D95 -3.07490 0.00026 -0.00078 0.00544 0.00459 -3.07031 D96 1.07278 -0.00022 0.00196 -0.00503 -0.00306 1.06972 D97 -1.05424 0.00021 -0.00727 -0.00255 -0.00971 -1.06395 D98 1.07788 -0.00026 -0.00901 -0.00724 -0.01614 1.06174 D99 -3.13914 -0.00025 -0.01080 -0.00897 -0.01974 3.12431 D100 3.12023 0.00038 0.00011 0.01137 0.01154 3.13177 D101 -1.05313 -0.00027 0.00086 0.00313 0.00399 -1.04914 D102 0.98847 -0.00025 -0.00431 -0.00079 -0.00502 0.98344 D103 -1.07526 0.00044 0.00381 0.00914 0.01309 -1.06217 D104 1.03457 -0.00021 0.00456 0.00090 0.00554 1.04011 D105 3.07616 -0.00020 -0.00061 -0.00303 -0.00347 3.07269 D106 1.06474 0.00066 0.00031 0.01689 0.01724 1.08198 D107 -3.10862 0.00001 0.00106 0.00865 0.00969 -3.09893 D108 -1.06702 0.00002 -0.00412 0.00472 0.00068 -1.06635 D109 -2.91515 -0.00006 0.00122 -0.00340 -0.00214 -2.91729 D110 1.24200 -0.00011 -0.00087 0.00235 0.00146 1.24346 D111 -0.81943 0.00016 -0.00191 -0.00267 -0.00458 -0.82401 D112 1.11168 -0.00013 -0.00152 -0.01201 -0.01349 1.09819 D113 -3.01969 -0.00088 0.00830 -0.00706 0.00199 -3.01770 D114 -0.97207 -0.00022 0.00193 -0.00704 -0.00483 -0.97690 D115 -0.97806 -0.00026 -0.00092 -0.00750 -0.00845 -0.98651 D116 1.17375 -0.00100 0.00890 -0.00256 0.00703 1.18078 D117 -3.06182 -0.00035 0.00254 -0.00253 0.00021 -3.06161 D118 -3.03854 0.00035 -0.00056 0.00018 -0.00051 -3.03905 D119 -0.88673 -0.00039 0.00927 0.00512 0.01497 -0.87176 D120 1.16089 0.00026 0.00290 0.00514 0.00815 1.16904 D121 -1.05594 -0.00030 0.00103 -0.00463 -0.00357 -1.05951 D122 1.05063 -0.00028 -0.00013 -0.00384 -0.00393 1.04670 D123 -3.13627 -0.00050 0.00450 -0.00610 -0.00144 -3.13770 D124 -0.74291 0.00129 0.01947 0.02916 0.04934 -0.69357 D125 -2.83747 0.00072 0.01325 0.03039 0.04420 -2.79328 D126 1.30275 0.00138 0.01360 0.04192 0.05603 1.35879 D127 -2.85937 0.00048 0.01365 0.01510 0.02896 -2.83041 D128 1.32925 -0.00009 0.00743 0.01633 0.02382 1.35307 D129 -0.81371 0.00058 0.00779 0.02786 0.03565 -0.77805 D130 1.32874 0.00055 0.01333 0.02124 0.03504 1.36379 D131 -0.76582 -0.00002 0.00712 0.02247 0.02990 -0.73592 D132 -2.90878 0.00065 0.00747 0.03400 0.04174 -2.86704 D133 0.09609 0.00047 -0.01955 0.02026 0.00117 0.09726 D134 2.31328 0.00183 -0.01074 0.07741 0.06802 2.38130 D135 2.16740 -0.00078 -0.01474 0.00584 -0.00896 2.15845 D136 -1.89859 0.00059 -0.00593 0.06299 0.05789 -1.84070 D137 -1.97654 -0.00088 -0.01653 -0.00360 -0.01996 -1.99649 D138 0.24066 0.00049 -0.00772 0.05355 0.04689 0.28755 D139 -3.01409 0.00043 0.00949 0.03377 0.04261 -2.97148 D140 1.15051 0.00063 0.01114 0.03006 0.04164 1.19216 D141 -0.91691 0.00081 0.01236 0.03656 0.04912 -0.86778 Item Value Threshold Converged? Maximum Force 0.013878 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.484293 0.001800 NO RMS Displacement 0.067752 0.001200 NO Predicted change in Energy=-7.179749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659009 -0.840893 -2.214223 2 6 0 -5.028716 -3.458830 1.425090 3 6 0 -3.950333 -6.640717 0.696286 4 6 0 -5.238817 -2.805556 -0.926021 5 6 0 -6.130646 -4.020916 -1.176780 6 6 0 -5.766163 -5.080415 -0.128651 7 6 0 -4.313368 -5.567666 -0.323050 8 6 0 -3.439306 -4.315466 -0.101467 9 6 0 -3.787134 -3.232175 -1.132688 10 6 0 -2.835856 -2.051619 -1.062197 11 6 0 -5.428471 -2.239692 0.534710 12 7 0 -3.391776 -0.856651 -1.725977 13 7 0 -5.549461 -1.753417 -1.889653 14 7 0 -4.983996 0.161997 -3.027591 15 8 0 -5.886390 -4.559018 1.183541 16 8 0 -3.678952 -3.830570 1.211508 17 8 0 -5.155126 -3.187634 2.764875 18 8 0 -7.477543 -3.613033 -1.122614 19 8 0 -4.102751 -6.158177 -1.589615 20 8 0 -1.657244 -2.454932 -1.703693 21 8 0 -4.746539 -1.124045 0.763515 22 8 0 -4.809033 -7.747997 0.520806 23 1 0 -4.040184 -6.231361 1.702000 24 1 0 -2.903199 -6.915223 0.533385 25 1 0 -5.920647 -4.427663 -2.174931 26 1 0 -6.450595 -5.924984 -0.197517 27 1 0 -2.383284 -4.571523 -0.149416 28 1 0 -3.680807 -3.630692 -2.145471 29 1 0 -2.669288 -1.768991 -0.025578 30 1 0 -6.528120 -2.171188 0.674690 31 1 0 -3.233386 -0.029338 -1.168769 32 1 0 -6.364535 -1.875626 -2.469344 33 1 0 -5.944025 0.442723 -3.125837 34 1 0 -4.290234 0.862258 -3.219942 35 1 0 -8.037924 -4.367537 -1.305420 36 1 0 -4.114871 -5.501477 -2.284696 37 1 0 -0.977765 -1.797936 -1.549925 38 1 0 -4.526535 -8.444854 1.111244 39 1 0 -4.275941 -3.052171 3.119202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.498319 0.000000 3 C 6.527729 3.437800 0.000000 4 C 2.419823 2.449210 4.358960 0.000000 5 C 3.654388 2.880958 3.889152 1.528181 0.000000 6 C 4.852726 2.363784 2.532252 2.467564 1.534262 7 C 5.102783 2.831061 1.523902 2.974774 2.534520 8 C 4.245476 2.364408 2.510847 2.489570 2.913138 9 C 2.765522 2.852214 3.871684 1.527121 2.473076 10 C 2.473238 3.602149 5.039260 2.522140 3.840170 11 C 3.178890 1.561691 4.645430 1.577944 2.568075 12 N 1.358128 4.402287 6.295614 2.801735 4.220853 13 N 1.315656 3.763925 5.755866 1.460165 2.446940 14 N 1.331530 5.739230 7.823850 3.645257 4.715619 15 O 5.184180 1.415756 2.884303 2.818551 2.433173 16 O 4.651270 1.416217 2.869848 2.837757 3.427967 17 O 5.526730 1.372790 4.201710 3.711563 4.145195 18 O 4.101281 3.537135 4.991641 2.388003 1.408344 19 O 5.382664 4.151184 2.341243 3.601537 2.975008 20 O 3.446209 4.707857 5.342186 3.681763 4.768781 21 O 2.992450 2.443057 5.574238 2.433998 3.751314 22 O 7.430409 4.388957 1.412172 5.167760 4.303440 23 H 6.691554 2.956485 1.089544 4.480999 4.188493 24 H 6.894180 4.154469 1.094706 4.947155 4.660268 25 H 3.802394 3.833318 4.125970 2.157754 1.098111 26 H 5.755420 3.276661 2.749995 3.424902 2.164901 27 H 4.833213 3.273448 2.729912 3.446131 3.924458 28 H 2.957125 3.820380 4.148310 2.143666 2.663146 29 H 3.100084 3.244517 5.088799 2.913373 4.286891 30 H 3.689049 2.114080 5.159665 2.151047 2.647153 31 H 1.945249 4.659692 6.906719 3.433376 4.932228 32 H 2.011114 4.411072 6.209322 2.124584 2.515491 33 H 2.032234 6.063897 8.292077 3.985953 4.874189 34 H 2.012011 6.386977 8.470360 4.428854 5.604196 35 H 4.967918 4.163744 5.087492 3.227805 1.942782 36 H 4.692771 4.332439 3.195495 3.221373 2.735487 37 H 3.861189 5.293344 6.110168 4.422796 5.624328 38 H 8.300392 5.021067 1.938843 6.038168 5.232538 39 H 5.786356 1.897909 4.342142 4.165546 4.778479 6 7 8 9 10 6 C 0.000000 7 C 1.544610 0.000000 8 C 2.449521 1.543078 0.000000 9 C 2.888016 2.527243 1.535552 0.000000 10 C 4.316459 3.884839 2.532224 1.517766 0.000000 11 C 2.936629 3.613118 2.944544 2.541501 3.050761 12 N 5.101896 5.001120 3.821608 2.480204 1.475669 13 N 3.770544 4.304726 3.770207 2.421883 2.852589 14 N 6.041400 6.371289 5.567400 4.067374 3.657509 15 O 1.417095 2.400331 2.774669 3.395925 4.542704 16 O 2.777515 2.403093 1.420021 2.421784 3.007527 17 O 3.511193 3.988532 3.525899 4.130906 4.616929 18 O 2.463736 3.804195 4.224158 3.710023 4.897645 19 O 2.462301 1.413241 2.459741 2.978235 4.329782 20 O 5.124171 4.318597 3.033885 2.338073 1.401179 21 O 4.181920 4.595000 3.555590 2.993368 2.800773 22 O 2.907557 2.389900 3.747753 4.916398 6.232821 23 H 2.766760 2.148475 2.698926 4.134563 5.153779 24 H 3.464301 2.130251 2.729320 4.137873 5.119089 25 H 2.153419 2.704148 3.235567 2.658447 4.049655 26 H 1.089260 2.170524 3.415793 3.901255 5.368144 27 H 3.421004 2.178916 1.087679 2.175195 2.718070 28 H 3.243142 2.733719 2.169145 1.093550 2.093059 29 H 4.535062 4.149870 2.661432 2.148530 1.087292 30 H 3.112802 4.175725 3.839417 3.450408 4.082143 31 H 5.745449 5.705671 4.421812 3.250554 2.063736 32 H 4.013423 4.737618 4.485156 3.204663 3.802974 33 H 6.286478 6.829307 6.169342 4.704220 4.487879 34 H 6.859286 7.052407 6.103915 4.623215 3.906630 35 H 2.655914 4.034561 4.753894 4.403191 5.699487 36 H 2.748197 1.972774 2.574781 2.565982 3.877100 37 H 5.976909 5.180959 3.807252 3.181774 1.937714 38 H 3.793872 3.221933 4.438985 5.723108 6.961013 39 H 4.108903 4.263591 3.559295 4.283678 4.534209 11 12 13 14 15 11 C 0.000000 12 N 3.342400 0.000000 13 N 2.475609 2.342346 0.000000 14 N 4.319220 2.294996 2.298579 0.000000 15 O 2.451519 5.328782 4.174858 6.390300 0.000000 16 O 2.459628 4.189927 4.174994 5.967721 2.324694 17 O 2.438636 5.358231 4.886421 6.693428 2.217219 18 O 2.971781 4.965398 2.786399 4.908927 2.957195 19 O 4.650249 5.350725 4.645955 6.541327 3.664570 20 O 4.390778 2.358728 3.959300 4.434896 5.536152 21 O 1.327423 2.846832 2.842550 4.010333 3.643449 22 O 5.543043 7.385614 6.503348 8.671201 3.430671 23 H 4.384442 6.407727 5.935475 8.008423 2.544407 24 H 5.313906 6.484576 6.286339 8.191295 3.856662 25 H 3.517330 4.398736 2.714914 4.761231 3.361214 26 H 3.893876 6.113964 4.591006 6.871067 2.022749 27 H 3.895976 4.159672 4.582011 6.119951 3.748157 28 H 3.488923 2.820429 2.661104 4.106206 4.099842 29 H 2.854570 2.060513 3.430804 4.254253 4.426733 30 H 1.110637 4.162675 2.776357 4.640577 2.524377 31 H 3.550480 1.009958 2.975958 2.560560 5.752373 32 H 3.167507 3.229272 1.007632 2.523774 4.557717 33 H 4.567357 3.187782 2.550855 1.005044 6.602384 34 H 5.001509 2.448225 3.193286 1.004326 7.164399 35 H 3.837062 5.838654 3.656145 5.727916 3.295556 36 H 4.507088 4.733861 4.032625 5.777734 4.006891 37 H 4.934536 2.597010 4.584518 4.698375 6.260193 38 H 6.296818 8.180362 7.404532 9.561229 4.117542 39 H 2.944155 5.392385 5.328906 6.972466 2.934437 16 17 18 19 20 16 O 0.000000 17 O 2.237277 0.000000 18 O 4.463714 4.548313 0.000000 19 O 3.666558 5.375240 4.252654 0.000000 20 O 3.805007 5.721899 5.962779 4.439318 0.000000 21 O 2.943760 2.903582 4.148605 5.594119 4.171584 22 O 4.135262 5.094364 5.188420 2.735002 6.549711 23 H 2.476866 3.411316 5.162317 3.293022 5.615920 24 H 3.252188 4.893429 5.879747 2.553268 5.143065 25 H 4.104837 5.150280 2.048150 2.577211 4.721265 26 H 3.748857 4.236401 2.693612 2.739468 6.106230 27 H 2.019871 4.253393 5.274210 2.747401 2.724494 28 H 3.362925 5.146010 3.932144 2.622059 2.381677 29 H 2.607664 3.997320 5.265291 4.875036 2.076251 30 H 3.340582 2.699472 2.492111 5.187058 5.427951 31 H 4.507063 5.398284 5.554986 6.204480 2.941746 32 H 4.958108 5.530016 2.463950 4.922381 4.804207 33 H 6.496472 6.964362 4.776373 7.022972 5.366133 34 H 6.483368 7.277891 5.880982 7.209689 4.498377 35 H 5.062006 5.125426 0.957456 4.332752 6.673062 36 H 3.899410 5.651032 4.027930 0.956315 3.957137 37 H 4.365035 6.164342 6.761974 5.364590 0.957591 38 H 4.692554 5.546890 6.086466 3.564144 7.213589 39 H 2.145133 0.957531 5.343952 5.643600 5.520379 21 22 23 24 25 21 O 0.000000 22 O 6.628692 0.000000 23 H 5.240646 2.070395 0.000000 24 H 6.081826 2.079874 1.768068 0.000000 25 H 4.574592 4.418970 4.671195 4.756882 0.000000 26 H 5.184246 2.556187 3.084172 3.754839 2.536332 27 H 4.278261 4.052585 2.987996 2.495889 4.078768 28 H 3.985130 5.033302 4.657860 4.309187 2.377586 29 H 2.313783 6.373818 4.977612 5.181782 4.718007 30 H 2.068437 5.837786 4.871365 5.972093 3.685247 31 H 2.687329 8.056986 6.881666 7.100829 5.251571 32 H 3.692446 6.770918 6.463369 6.811371 2.607031 33 H 4.360710 9.037373 8.454349 8.762186 4.962402 34 H 4.474544 9.402066 8.637561 8.746459 5.633255 35 H 5.062998 5.018799 5.338571 6.019744 2.289656 36 H 5.371453 3.660540 4.053646 3.377633 2.103795 37 H 4.473231 7.373586 6.293543 5.850992 5.633666 38 H 7.332364 0.956050 2.342025 2.304107 5.374041 39 H 3.080324 5.393202 3.488738 4.847065 5.711819 26 27 28 29 30 26 H 0.000000 27 H 4.286863 0.000000 28 H 4.090235 2.559876 0.000000 29 H 5.621399 2.819808 2.997174 0.000000 30 H 3.854574 4.860085 4.265050 3.942426 0.000000 31 H 6.786192 4.732145 3.758175 2.156730 4.340638 32 H 4.643910 5.338566 3.222972 4.431502 3.162130 33 H 7.027045 6.832321 4.761930 5.022667 4.649484 34 H 7.737497 6.526144 4.659666 4.444649 5.420156 35 H 2.484492 5.775198 4.498121 6.100220 3.320285 36 H 3.160899 2.902176 1.925521 4.596170 5.066810 37 H 6.986659 3.410234 3.319655 2.277219 5.991217 38 H 3.429958 4.602769 5.873466 7.022028 6.599683 39 H 4.897224 4.071172 5.329695 3.757329 3.438617 31 32 33 34 35 31 H 0.000000 32 H 3.860618 0.000000 33 H 3.376465 2.445926 0.000000 34 H 2.473698 3.515982 1.708768 0.000000 35 H 6.474738 3.219405 5.553101 6.712773 0.000000 36 H 5.653902 4.271052 6.275893 6.434482 4.199422 37 H 2.891547 5.465223 5.671665 4.564870 7.517212 38 H 8.814284 7.704129 9.947420 10.268269 5.898698 39 H 5.348938 6.080981 7.348285 7.450350 5.954829 36 37 38 39 36 H 0.000000 37 H 4.908925 0.000000 38 H 4.512798 7.991065 0.000000 39 H 5.935246 5.852505 5.759836 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.109476 0.019404 0.615698 2 6 0 0.810158 1.044820 -1.338749 3 6 0 3.294116 -1.003006 -0.132585 4 6 0 -0.745371 0.516972 0.477933 5 6 0 0.324106 0.906756 1.497553 6 6 0 1.689948 0.704337 0.828626 7 6 0 1.927920 -0.787610 0.507250 8 6 0 0.814412 -1.163090 -0.492851 9 6 0 -0.567287 -0.963083 0.146544 10 6 0 -1.685556 -1.482367 -0.738571 11 6 0 -0.631263 1.378667 -0.839021 12 7 0 -2.997380 -0.930543 -0.348432 13 7 0 -2.073767 0.701241 1.055422 14 7 0 -4.329346 0.260234 1.092027 15 8 0 1.776427 1.437075 -0.381239 16 8 0 0.944240 -0.332990 -1.637638 17 8 0 1.135039 1.729446 -2.483428 18 8 0 0.090496 2.231443 1.914762 19 8 0 1.915461 -1.601437 1.662577 20 8 0 -1.687326 -2.876296 -0.596229 21 8 0 -1.602125 1.142168 -1.712832 22 8 0 4.294485 -0.586863 0.773128 23 1 0 3.351394 -0.440964 -1.064214 24 1 0 3.386740 -2.067299 -0.371504 25 1 0 0.257567 0.241167 2.368422 26 1 0 2.482582 1.072379 1.478829 27 1 0 0.937617 -2.187457 -0.837146 28 1 0 -0.638703 -1.539687 1.072978 29 1 0 -1.522186 -1.169599 -1.767012 30 1 0 -0.542691 2.428479 -0.487502 31 1 0 -3.526366 -0.651084 -1.162122 32 1 0 -2.137102 1.178733 1.940471 33 1 0 -4.543976 1.150531 1.506056 34 1 0 -5.101319 -0.251021 0.702993 35 1 0 0.743665 2.469237 2.573204 36 1 0 1.032005 -1.683507 2.019382 37 1 0 -2.274381 -3.256033 -1.250560 38 1 0 5.147920 -0.795225 0.395948 39 1 0 1.086877 1.113669 -3.215114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4913136 0.2565821 0.2459566 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2255.7013133782 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2255.6623107360 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53468 LenP2D= 111172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.50D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 0.033765 -0.003789 -0.005871 Ang= 3.95 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17308812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2391 1982. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2368 2107. Error on total polarization charges = 0.00875 SCF Done: E(RwB97XD) = -1195.55039601 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53468 LenP2D= 111172. 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 -0.002127527 0.002624394 0.009149000 2 6 -0.001163620 0.003150275 0.000562077 3 6 0.000540353 0.001606250 0.000855737 4 6 -0.002042073 0.002861816 0.001562944 5 6 0.002862022 0.000494129 -0.000656949 6 6 -0.000480109 0.000305809 -0.000135858 7 6 0.000837138 -0.000937077 0.000925227 8 6 -0.001694512 0.002101276 0.000278103 9 6 -0.000120712 0.000596376 0.001272504 10 6 -0.002569475 0.004290585 0.000093586 11 6 -0.000426234 -0.006229891 -0.000002563 12 7 -0.001728949 -0.008064484 0.001826315 13 7 0.007725842 -0.009076111 -0.010612586 14 7 -0.002731983 0.004865970 0.000761288 15 8 0.000407564 -0.000221105 -0.000880880 16 8 -0.000452732 -0.000822686 -0.001194926 17 8 -0.000286222 -0.001825054 0.000928880 18 8 -0.000756943 0.000078968 0.000232149 19 8 0.000313472 0.000525380 -0.000192605 20 8 0.002150733 0.000654542 -0.001547385 21 8 -0.001118735 0.000964945 0.000937468 22 8 0.000157432 -0.001050145 -0.000420874 23 1 -0.000469811 0.000342134 -0.000118423 24 1 -0.000101492 -0.000859655 -0.001556827 25 1 -0.000600402 -0.000042002 0.000324443 26 1 -0.000225336 0.000349763 0.000358841 27 1 0.000837370 0.000174974 -0.000813625 28 1 0.001039488 -0.000909960 -0.000524803 29 1 0.000299026 -0.001005934 0.000032179 30 1 0.000452886 0.001679426 0.000972156 31 1 0.003835396 0.001906804 -0.004017767 32 1 -0.002571092 0.002798809 0.002636088 33 1 -0.000329139 -0.001335496 -0.000563728 34 1 0.001005227 -0.001065718 -0.001112370 35 1 -0.000293530 -0.000050141 -0.000304115 36 1 -0.000065462 -0.000076745 0.000413802 37 1 0.000512173 -0.000581477 0.000542758 38 1 -0.000589574 0.000298925 0.000375949 39 1 -0.000030456 0.001482130 -0.000385209 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612586 RMS 0.002387540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003572918 RMS 0.000789365 Search for a local minimum. Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.89D-03 DEPred=-7.18D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 2.4000D+00 2.2562D+00 Trust test= 1.10D+00 RLast= 7.52D-01 DXMaxT set to 2.26D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00676 0.00798 0.00886 0.01014 Eigenvalues --- 0.01123 0.01214 0.01258 0.01308 0.01399 Eigenvalues --- 0.01569 0.01654 0.01709 0.01886 0.02192 Eigenvalues --- 0.02534 0.02918 0.03138 0.03361 0.03646 Eigenvalues --- 0.04178 0.04277 0.04551 0.04784 0.04967 Eigenvalues --- 0.05095 0.05137 0.05316 0.05419 0.05510 Eigenvalues --- 0.05954 0.05972 0.06116 0.06127 0.06176 Eigenvalues --- 0.06433 0.06602 0.06777 0.06884 0.07268 Eigenvalues --- 0.07477 0.07630 0.08311 0.08547 0.09298 Eigenvalues --- 0.09923 0.10251 0.10875 0.11027 0.11497 Eigenvalues --- 0.12028 0.12398 0.12833 0.13682 0.14907 Eigenvalues --- 0.15386 0.15429 0.15976 0.15996 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.16318 0.16762 Eigenvalues --- 0.18628 0.20976 0.22054 0.23626 0.23835 Eigenvalues --- 0.25009 0.25192 0.25667 0.26063 0.26313 Eigenvalues --- 0.28324 0.30007 0.30546 0.31771 0.32504 Eigenvalues --- 0.33039 0.34378 0.34831 0.36409 0.36963 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37253 0.37323 0.37530 0.39343 0.39531 Eigenvalues --- 0.40223 0.41054 0.45169 0.45813 0.47649 Eigenvalues --- 0.47688 0.47974 0.48306 0.53108 0.54014 Eigenvalues --- 0.55472 0.55473 0.55474 0.55491 0.55691 Eigenvalues --- 0.63056 RFO step: Lambda=-5.63944066D-03 EMin= 5.10591113D-03 Quartic linear search produced a step of 0.68597. Iteration 1 RMS(Cart)= 0.06512168 RMS(Int)= 0.00952891 Iteration 2 RMS(Cart)= 0.01288160 RMS(Int)= 0.00292453 Iteration 3 RMS(Cart)= 0.00023558 RMS(Int)= 0.00291705 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00291705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56649 0.00073 -0.01433 0.00632 -0.00898 2.55751 R2 2.48623 -0.00146 -0.00741 0.00065 -0.00474 2.48149 R3 2.51623 0.00291 -0.02557 0.02604 0.00046 2.51669 R4 2.95117 -0.00233 0.01066 -0.01230 -0.00135 2.94982 R5 2.67539 -0.00050 -0.00224 -0.00045 -0.00247 2.67292 R6 2.67626 0.00078 -0.00671 0.00258 -0.00369 2.67257 R7 2.59420 0.00049 0.00181 0.00152 0.00333 2.59752 R8 2.87976 -0.00094 -0.00152 -0.00342 -0.00494 2.87481 R9 2.66862 0.00086 -0.00728 0.00400 -0.00328 2.66534 R10 2.05894 0.00005 0.00140 0.00051 0.00191 2.06084 R11 2.06869 0.00035 0.00189 0.00170 0.00359 2.07229 R12 2.88784 -0.00103 -0.00195 -0.00449 -0.00635 2.88150 R13 2.88584 0.00023 -0.00442 0.00474 0.00141 2.88725 R14 2.98188 0.00121 0.00431 0.00597 0.01008 2.99197 R15 2.75931 -0.00195 -0.00764 -0.00768 -0.01234 2.74698 R16 2.89934 -0.00067 0.00026 -0.00013 0.00015 2.89949 R17 2.66139 0.00101 -0.00488 0.00464 -0.00024 2.66115 R18 2.07513 -0.00039 -0.00078 -0.00036 -0.00114 2.07399 R19 2.91889 0.00000 0.00080 -0.00037 0.00002 2.91891 R20 2.67792 -0.00082 0.00640 -0.00395 0.00252 2.68044 R21 2.05840 -0.00015 -0.00059 0.00016 -0.00043 2.05797 R22 2.91599 0.00019 -0.00262 0.00137 -0.00156 2.91444 R23 2.67064 -0.00034 0.00371 -0.00117 0.00254 2.67318 R24 2.90177 -0.00162 0.00149 -0.01070 -0.00947 2.89230 R25 2.68345 0.00018 0.00056 0.00052 0.00123 2.68468 R26 2.05542 0.00081 -0.00117 0.00385 0.00269 2.05810 R27 2.86816 0.00036 0.00380 0.00143 0.00333 2.87149 R28 2.06651 0.00092 -0.00095 0.00443 0.00347 2.06998 R29 2.78861 -0.00310 -0.01486 -0.00971 -0.02763 2.76098 R30 2.64784 0.00268 -0.00639 0.01073 0.00435 2.65219 R31 2.05468 -0.00018 0.00256 -0.00069 0.00187 2.05656 R32 2.50847 0.00040 -0.01267 0.00289 -0.00978 2.49868 R33 2.09880 -0.00022 0.00375 -0.00023 0.00351 2.10231 R34 1.90854 -0.00005 -0.00024 0.00021 -0.00003 1.90851 R35 1.90415 0.00022 -0.00398 0.00120 -0.00278 1.90137 R36 1.89926 -0.00000 -0.00643 0.00170 -0.00473 1.89453 R37 1.89790 0.00017 -0.00692 0.00243 -0.00449 1.89341 R38 1.80947 0.00004 -0.00114 0.00031 -0.00083 1.80864 R39 1.80933 0.00027 -0.00088 0.00084 -0.00004 1.80929 R40 1.80717 -0.00035 -0.00094 -0.00086 -0.00180 1.80537 R41 1.80959 0.00005 -0.00032 0.00022 -0.00010 1.80948 R42 1.80667 -0.00016 -0.00049 -0.00039 -0.00088 1.80579 A1 2.13504 0.00061 -0.00727 0.00371 -0.00146 2.13358 A2 2.04438 0.00136 0.00211 0.00603 0.00584 2.05021 A3 2.10355 -0.00194 0.00639 -0.00848 -0.00433 2.09922 A4 1.93296 -0.00012 -0.00567 -0.00209 -0.00796 1.92501 A5 1.94217 -0.00037 0.00610 -0.00716 -0.00067 1.94150 A6 1.95912 0.00025 -0.00028 0.00465 0.00419 1.96331 A7 1.92588 -0.00020 0.00789 -0.00384 0.00391 1.92979 A8 1.83822 -0.00006 -0.00389 0.00098 -0.00281 1.83541 A9 1.86168 0.00053 -0.00437 0.00818 0.00375 1.86543 A10 1.90090 0.00023 -0.00145 -0.00020 -0.00165 1.89925 A11 1.91052 -0.00054 0.00057 -0.00416 -0.00362 1.90690 A12 1.88064 -0.00024 -0.00476 -0.00104 -0.00583 1.87481 A13 1.93816 0.00002 0.00882 -0.00164 0.00717 1.94533 A14 1.94608 -0.00035 0.00623 -0.00579 0.00042 1.94650 A15 1.88647 0.00086 -0.00979 0.01282 0.00298 1.88945 A16 1.88639 0.00041 -0.00483 -0.00685 -0.01233 1.87406 A17 1.94654 -0.00073 0.00866 -0.01253 -0.00370 1.94283 A18 1.91837 -0.00010 0.00556 -0.00336 0.00118 1.91954 A19 1.91741 0.00052 -0.00468 0.02027 0.01570 1.93311 A20 1.89043 -0.00102 0.00392 -0.00945 -0.00452 1.88592 A21 1.90388 0.00089 -0.00862 0.01181 0.00351 1.90739 A22 1.87388 -0.00001 0.00132 -0.00134 0.00002 1.87390 A23 1.89809 0.00008 -0.00527 0.00171 -0.00379 1.89430 A24 1.90936 0.00016 -0.00587 0.00675 0.00106 1.91042 A25 1.98332 -0.00005 0.00509 -0.00082 0.00422 1.98754 A26 1.89626 0.00003 0.00310 -0.00073 0.00242 1.89867 A27 1.90195 -0.00020 0.00125 -0.00509 -0.00391 1.89804 A28 1.93403 -0.00046 -0.00461 0.00224 -0.00234 1.93169 A29 1.93729 0.00025 0.00062 0.00280 0.00335 1.94064 A30 1.92087 0.00012 0.00607 0.00026 0.00640 1.92727 A31 1.88852 0.00016 0.00139 -0.00294 -0.00150 1.88702 A32 1.91607 0.00027 -0.00210 0.00400 0.00175 1.91781 A33 1.86556 -0.00034 -0.00136 -0.00666 -0.00795 1.85761 A34 1.94122 -0.00025 0.00053 -0.00112 -0.00055 1.94066 A35 1.91816 0.00042 -0.00062 0.00579 0.00517 1.92332 A36 1.84393 0.00009 -0.00460 -0.00086 -0.00543 1.83850 A37 1.83248 0.00002 0.00133 -0.00166 -0.00025 1.83223 A38 1.96576 0.00005 -0.00010 0.00057 0.00036 1.96612 A39 1.96422 -0.00032 0.00359 -0.00252 0.00103 1.96525 A40 1.92596 0.00028 0.00316 -0.00856 -0.00538 1.92059 A41 1.89050 -0.00050 -0.00196 0.00059 -0.00127 1.88922 A42 1.93113 0.00006 0.00202 0.00014 0.00186 1.93299 A43 1.91964 0.00045 -0.00479 0.01041 0.00546 1.92511 A44 1.93521 -0.00074 0.00620 -0.01029 -0.00405 1.93116 A45 1.85980 0.00046 -0.00511 0.00873 0.00382 1.86362 A46 1.89814 -0.00067 0.00568 -0.00624 -0.00051 1.89763 A47 1.95220 0.00119 0.00077 0.02228 0.02381 1.97601 A48 1.89607 0.00016 -0.00560 0.00333 -0.00299 1.89309 A49 1.95581 0.00007 0.00847 0.00466 0.01176 1.96757 A50 1.92074 0.00021 -0.00437 -0.00962 -0.01359 1.90716 A51 1.83955 -0.00094 -0.00575 -0.01489 -0.02049 1.81907 A52 1.95288 -0.00078 0.00241 -0.00251 -0.00261 1.95028 A53 1.85673 -0.00003 -0.01056 0.00114 -0.00933 1.84740 A54 1.92035 0.00039 0.01294 -0.00225 0.01179 1.93214 A55 1.92200 0.00035 0.00724 -0.00326 0.00590 1.92790 A56 1.85050 0.00050 -0.00410 0.01145 0.00693 1.85743 A57 1.96324 -0.00046 -0.00761 -0.00491 -0.01278 1.95046 A58 1.78961 0.00031 -0.00620 0.00596 -0.00047 1.78914 A59 2.01123 -0.00036 0.00888 -0.00130 0.00767 2.01890 A60 1.80260 0.00025 -0.00813 0.00103 -0.00735 1.79525 A61 1.98146 0.00030 -0.00717 0.00792 0.00075 1.98221 A62 1.83153 0.00079 -0.01390 0.01649 0.00258 1.83412 A63 2.02092 -0.00107 0.02229 -0.02595 -0.00369 2.01723 A64 2.12071 0.00028 0.01941 0.00899 0.02322 2.14393 A65 1.91258 0.00048 -0.00425 0.02716 0.01955 1.93213 A66 1.93487 0.00022 0.03243 0.00467 0.03473 1.96961 A67 2.11600 0.00022 0.00363 0.01027 -0.00166 2.11434 A68 2.08251 -0.00032 0.04692 0.00722 0.02886 2.11136 A69 2.05371 0.00074 0.01374 0.01370 0.00271 2.05643 A70 2.09813 -0.00031 0.02355 0.00552 0.01622 2.11435 A71 2.06411 0.00001 0.01491 0.01042 0.01246 2.07658 A72 2.03349 0.00107 0.03949 0.01128 0.03761 2.07110 A73 1.97416 0.00029 -0.00249 0.00323 0.00064 1.97479 A74 1.97134 0.00034 -0.00176 0.00752 0.00559 1.97693 A75 1.88026 -0.00018 -0.00660 -0.00035 -0.00695 1.87331 A76 1.90093 0.00032 -0.00713 0.00490 -0.00223 1.89871 A77 1.94183 -0.00043 0.00101 -0.00311 -0.00210 1.93973 A78 1.90272 0.00063 -0.00537 0.00721 0.00184 1.90456 A79 1.89136 0.00025 0.00148 0.00156 0.00304 1.89440 D1 0.25489 -0.00241 -0.05912 -0.12112 -0.18159 0.07330 D2 -2.03855 -0.00357 -0.12136 -0.16819 -0.28904 -2.32759 D3 -2.90887 -0.00085 -0.12112 -0.05623 -0.17928 -3.08815 D4 1.08087 -0.00201 -0.18336 -0.10330 -0.28672 0.79415 D5 0.05353 0.00286 0.08114 0.11187 0.19319 0.24672 D6 -2.81712 -0.00001 -0.09922 -0.02388 -0.12818 -2.94530 D7 -3.06516 0.00121 0.14500 0.04464 0.19069 -2.87447 D8 0.34738 -0.00166 -0.03535 -0.09110 -0.13069 0.21669 D9 -2.71509 -0.00167 0.02446 -0.07258 -0.04873 -2.76382 D10 -0.02556 0.00048 0.18231 -0.00338 0.18081 0.15525 D11 0.40475 -0.00010 -0.03580 -0.00876 -0.04643 0.35832 D12 3.09429 0.00205 0.12206 0.06044 0.18311 -3.00579 D13 -1.06695 -0.00017 -0.00829 -0.00233 -0.01077 -1.07772 D14 3.05476 -0.00056 -0.00013 -0.01574 -0.01589 3.03887 D15 0.83363 0.00086 -0.02808 0.01766 -0.01046 0.82317 D16 1.08207 -0.00077 0.00211 -0.01381 -0.01187 1.07020 D17 -1.07940 -0.00116 0.01028 -0.02722 -0.01699 -1.09639 D18 2.98265 0.00026 -0.01767 0.00618 -0.01156 2.97109 D19 -3.11609 -0.00018 0.00056 -0.00516 -0.00468 -3.12077 D20 1.00563 -0.00057 0.00872 -0.01857 -0.00980 0.99582 D21 -1.21551 0.00085 -0.01923 0.01483 -0.00437 -1.21988 D22 1.14142 -0.00027 0.01650 -0.01145 0.00526 1.14669 D23 -1.01699 0.00042 0.00713 0.00185 0.00893 -1.00806 D24 -3.01985 -0.00007 0.01054 -0.00640 0.00421 -3.01564 D25 -1.13928 0.00023 -0.00144 -0.00167 -0.00326 -1.14254 D26 1.01379 -0.00032 0.00105 -0.01209 -0.01115 1.00264 D27 3.00178 -0.00020 -0.00196 -0.00842 -0.01049 2.99129 D28 -1.82331 0.00085 0.02103 0.04040 0.06122 -1.76209 D29 2.35505 0.00089 0.03062 0.03971 0.07036 2.42541 D30 0.30816 0.00089 0.02550 0.03984 0.06551 0.37367 D31 1.06626 -0.00023 -0.02902 -0.02193 -0.05101 1.01525 D32 3.08794 -0.00011 -0.02745 -0.02110 -0.04850 3.03944 D33 -1.07194 -0.00021 -0.02625 -0.02143 -0.04768 -1.11962 D34 -1.05579 -0.00007 -0.03928 -0.01721 -0.05655 -1.11234 D35 0.96588 0.00006 -0.03772 -0.01639 -0.05404 0.91185 D36 3.08918 -0.00004 -0.03651 -0.01672 -0.05321 3.03597 D37 -3.10334 -0.00066 -0.02517 -0.02965 -0.05489 3.12496 D38 -1.08166 -0.00053 -0.02361 -0.02882 -0.05238 -1.13404 D39 1.04164 -0.00064 -0.02240 -0.02915 -0.05155 0.99009 D40 3.05692 0.00047 0.01844 0.02615 0.04458 3.10150 D41 -1.12111 -0.00004 0.02369 0.01983 0.04350 -1.07761 D42 0.98387 0.00082 0.02145 0.03108 0.05256 1.03642 D43 1.09084 0.00055 0.00695 0.00452 0.01145 1.10229 D44 -3.03944 0.00053 0.01079 0.00372 0.01431 -3.02513 D45 -0.96392 0.00043 0.00567 0.00251 0.00798 -0.95593 D46 -1.01858 0.00009 0.01054 -0.00840 0.00234 -1.01625 D47 1.13432 0.00007 0.01438 -0.00920 0.00520 1.13952 D48 -3.07334 -0.00003 0.00926 -0.01041 -0.00112 -3.07447 D49 -3.13242 -0.00049 0.01199 -0.01273 -0.00044 -3.13286 D50 -0.97952 -0.00051 0.01583 -0.01353 0.00242 -0.97709 D51 1.09601 -0.00061 0.01071 -0.01475 -0.00390 1.09210 D52 -1.08728 -0.00025 0.00396 -0.02288 -0.01883 -1.10612 D53 3.02647 -0.00067 -0.01129 -0.03960 -0.05053 2.97594 D54 1.00322 -0.00030 -0.00125 -0.03618 -0.03718 0.96604 D55 1.04019 -0.00057 0.00866 -0.03018 -0.02168 1.01851 D56 -1.12925 -0.00099 -0.00658 -0.04691 -0.05337 -1.18262 D57 3.13069 -0.00062 0.00345 -0.04348 -0.04003 3.09066 D58 3.11818 0.00020 -0.00216 -0.00978 -0.01097 3.10721 D59 0.94874 -0.00022 -0.01741 -0.02650 -0.04266 0.90608 D60 -1.07451 0.00015 -0.00737 -0.02308 -0.02932 -1.10383 D61 1.04269 0.00048 -0.00264 0.01212 0.00949 1.05218 D62 -3.05932 0.00043 -0.00015 0.01918 0.01908 -3.04024 D63 -0.83586 -0.00015 0.01310 0.00368 0.01680 -0.81906 D64 -1.04852 0.00009 0.00090 0.01533 0.01698 -1.03154 D65 1.13266 0.00004 0.00339 0.02238 0.02657 1.15923 D66 -2.92706 -0.00054 0.01664 0.00689 0.02429 -2.90278 D67 -3.11824 0.00049 0.00418 0.00776 0.01093 -3.10731 D68 -0.93707 0.00044 0.00667 0.01481 0.02052 -0.91654 D69 1.28640 -0.00014 0.01992 -0.00069 0.01824 1.30464 D70 -2.70790 -0.00071 -0.04198 -0.01442 -0.05554 -2.76344 D71 0.16706 0.00196 0.14522 0.11820 0.25999 0.42705 D72 -0.65048 -0.00086 -0.04240 -0.03010 -0.07232 -0.72280 D73 2.22447 0.00180 0.14480 0.10252 0.24321 2.46769 D74 1.43603 -0.00032 -0.05074 -0.00439 -0.05399 1.38204 D75 -1.97220 0.00235 0.13646 0.12823 0.26154 -1.71066 D76 -1.12656 0.00000 -0.00997 0.00607 -0.00431 -1.13087 D77 0.97232 0.00007 -0.01088 0.00572 -0.00554 0.96678 D78 3.03401 -0.00012 -0.00838 -0.00062 -0.00925 3.02475 D79 3.05698 -0.00006 -0.00741 0.00536 -0.00217 3.05481 D80 -1.12732 0.00001 -0.00832 0.00501 -0.00340 -1.13073 D81 0.93437 -0.00018 -0.00581 -0.00133 -0.00712 0.92725 D82 0.93670 0.00021 -0.01453 0.01293 -0.00173 0.93497 D83 3.03558 0.00028 -0.01543 0.01258 -0.00297 3.03262 D84 -1.18591 0.00008 -0.01293 0.00624 -0.00668 -1.19259 D85 3.11231 -0.00012 -0.00995 -0.01170 -0.02155 3.09076 D86 -1.08496 -0.00011 -0.00867 -0.01273 -0.02148 -1.10644 D87 1.03214 -0.00025 -0.00047 -0.01789 -0.01839 1.01376 D88 -3.12194 0.00016 0.00029 0.00125 0.00152 -3.12042 D89 1.08744 -0.00021 -0.00003 -0.00409 -0.00421 1.08323 D90 -1.05572 0.00014 -0.00528 -0.00022 -0.00552 -1.06124 D91 1.03355 0.00003 0.00148 -0.00169 -0.00019 1.03336 D92 -1.04026 -0.00035 0.00116 -0.00704 -0.00592 -1.04617 D93 3.09977 0.00001 -0.00408 -0.00317 -0.00723 3.09254 D94 -0.99651 0.00020 0.00346 0.00574 0.00919 -0.98731 D95 -3.07031 -0.00017 0.00315 0.00039 0.00347 -3.06685 D96 1.06972 0.00018 -0.00210 0.00426 0.00215 1.07187 D97 -1.06395 0.00046 -0.00666 0.00799 0.00143 -1.06252 D98 1.06174 0.00015 -0.01107 0.01059 -0.00037 1.06138 D99 3.12431 0.00038 -0.01354 0.01019 -0.00332 3.12099 D100 3.13177 -0.00034 0.00791 -0.01141 -0.00343 3.12834 D101 -1.04914 0.00007 0.00274 -0.00345 -0.00076 -1.04990 D102 0.98344 0.00037 -0.00345 0.00749 0.00413 0.98758 D103 -1.06217 -0.00041 0.00898 -0.01069 -0.00155 -1.06373 D104 1.04011 -0.00000 0.00380 -0.00273 0.00111 1.04122 D105 3.07269 0.00030 -0.00238 0.00821 0.00601 3.07870 D106 1.08198 -0.00052 0.01182 -0.01257 -0.00068 1.08130 D107 -3.09893 -0.00011 0.00665 -0.00461 0.00199 -3.09694 D108 -1.06635 0.00018 0.00046 0.00634 0.00689 -1.05946 D109 -2.91729 -0.00022 -0.00147 -0.00193 -0.00338 -2.92068 D110 1.24346 0.00000 0.00100 -0.00032 0.00067 1.24413 D111 -0.82401 0.00016 -0.00314 0.00317 0.00002 -0.82399 D112 1.09819 -0.00004 -0.00926 0.02429 0.01495 1.11315 D113 -3.01770 0.00104 0.00136 0.05147 0.05366 -2.96404 D114 -0.97690 0.00005 -0.00331 0.02968 0.02676 -0.95014 D115 -0.98651 0.00012 -0.00580 0.02236 0.01647 -0.97005 D116 1.18078 0.00120 0.00482 0.04954 0.05518 1.23596 D117 -3.06161 0.00021 0.00014 0.02775 0.02827 -3.03333 D118 -3.03905 -0.00028 -0.00035 0.01142 0.01084 -3.02820 D119 -0.87176 0.00080 0.01027 0.03860 0.04956 -0.82220 D120 1.16904 -0.00019 0.00559 0.01681 0.02265 1.19170 D121 -1.05951 0.00014 -0.00245 0.00939 0.00702 -1.05249 D122 1.04670 0.00044 -0.00270 0.00554 0.00294 1.04964 D123 -3.13770 0.00008 -0.00099 0.00417 0.00342 -3.13428 D124 -0.69357 0.00026 0.03385 0.01098 0.04690 -0.64667 D125 -2.79328 0.00030 0.03032 0.01567 0.04710 -2.74618 D126 1.35879 0.00064 0.03844 0.02221 0.06158 1.42037 D127 -2.83041 0.00021 0.01987 -0.00067 0.02038 -2.81002 D128 1.35307 0.00025 0.01634 0.00402 0.02058 1.37365 D129 -0.77805 0.00059 0.02446 0.01056 0.03507 -0.74299 D130 1.36379 0.00051 0.02404 0.01770 0.04317 1.40696 D131 -0.73592 0.00055 0.02051 0.02240 0.04337 -0.69255 D132 -2.86704 0.00089 0.02863 0.02894 0.05786 -2.80919 D133 0.09726 0.00075 0.00080 0.05198 0.05350 0.15076 D134 2.38130 0.00203 0.04666 0.10906 0.15647 2.53777 D135 2.15845 0.00045 -0.00614 0.04970 0.04404 2.20249 D136 -1.84070 0.00173 0.03971 0.10678 0.14701 -1.69369 D137 -1.99649 0.00040 -0.01369 0.04892 0.03621 -1.96029 D138 0.28755 0.00169 0.03217 0.10601 0.13917 0.42672 D139 -2.97148 0.00018 0.02923 0.03340 0.06148 -2.91001 D140 1.19216 0.00095 0.02857 0.03759 0.06698 1.25913 D141 -0.86778 0.00037 0.03370 0.02851 0.06255 -0.80524 Item Value Threshold Converged? Maximum Force 0.003573 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.493242 0.001800 NO RMS Displacement 0.075063 0.001200 NO Predicted change in Energy=-4.692194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.661624 -0.828771 -2.179039 2 6 0 -5.064855 -3.458270 1.415367 3 6 0 -3.943495 -6.629554 0.724930 4 6 0 -5.233168 -2.820300 -0.946578 5 6 0 -6.102428 -4.044655 -1.211956 6 6 0 -5.753939 -5.093187 -0.147371 7 6 0 -4.292576 -5.567401 -0.306712 8 6 0 -3.436787 -4.304357 -0.081123 9 6 0 -3.777414 -3.245344 -1.132319 10 6 0 -2.806451 -2.076530 -1.124426 11 6 0 -5.469977 -2.251506 0.511904 12 7 0 -3.368566 -0.901470 -1.786182 13 7 0 -5.527083 -1.781905 -1.920443 14 7 0 -5.045540 0.268664 -2.828553 15 8 0 -5.906523 -4.566138 1.160634 16 8 0 -3.708630 -3.809944 1.222704 17 8 0 -5.220966 -3.188515 2.754116 18 8 0 -7.453015 -3.646131 -1.198878 19 8 0 -4.049724 -6.171450 -1.562580 20 8 0 -1.663396 -2.523214 -1.805349 21 8 0 -4.830014 -1.118811 0.748089 22 8 0 -4.831820 -7.715279 0.578607 23 1 0 -4.005295 -6.195266 1.723368 24 1 0 -2.904897 -6.932452 0.545721 25 1 0 -5.864963 -4.453957 -2.202210 26 1 0 -6.429320 -5.944645 -0.217162 27 1 0 -2.375473 -4.547040 -0.110369 28 1 0 -3.667639 -3.679720 -2.131890 29 1 0 -2.576123 -1.774564 -0.104560 30 1 0 -6.575330 -2.212658 0.631628 31 1 0 -3.075453 -0.033840 -1.360409 32 1 0 -6.432581 -1.792053 -2.358995 33 1 0 -6.010292 0.538910 -2.864824 34 1 0 -4.350227 0.928832 -3.119448 35 1 0 -7.999919 -4.403034 -1.410243 36 1 0 -4.054257 -5.522474 -2.263668 37 1 0 -0.946411 -1.907251 -1.652385 38 1 0 -4.586634 -8.394913 1.204003 39 1 0 -4.355164 -2.982811 3.106387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.471757 0.000000 3 C 6.526700 3.433831 0.000000 4 C 2.410769 2.452370 4.355182 0.000000 5 C 3.654186 2.885001 3.885128 1.524822 0.000000 6 C 4.848306 2.364306 2.529632 2.464944 1.534342 7 C 5.108465 2.830266 1.521286 2.973332 2.532545 8 C 4.240421 2.367688 2.512571 2.485643 2.907210 9 C 2.777998 2.862437 3.863914 1.527868 2.459863 10 C 2.471999 3.668806 5.044106 2.544362 3.839875 11 C 3.149409 1.560977 4.641425 1.583280 2.566528 12 N 1.353373 4.434471 6.280698 2.804208 4.205157 13 N 1.313146 3.761845 5.745037 1.453638 2.439880 14 N 1.331775 5.648121 7.837548 3.621979 4.726005 15 O 5.164406 1.414449 2.881146 2.818102 2.437110 16 O 4.622493 1.414262 2.872828 2.830088 3.422415 17 O 5.497024 1.374549 4.194076 3.718987 4.152068 18 O 4.085351 3.545825 4.991851 2.381884 1.408218 19 O 5.412823 4.154517 2.335347 3.606966 2.976539 20 O 3.464123 4.776742 5.335091 3.683615 4.729895 21 O 2.946278 2.444071 5.581643 2.435056 3.744513 22 O 7.420078 4.344721 1.410437 5.142770 4.277153 23 H 6.667744 2.951047 1.090552 4.475118 4.199907 24 H 6.911247 4.182302 1.096608 4.955562 4.653279 25 H 3.819756 3.836461 4.122306 2.155136 1.097507 26 H 5.757245 3.272457 2.745171 3.424085 2.169432 27 H 4.830259 3.278119 2.737386 3.441990 3.918683 28 H 3.019625 3.818938 4.115707 2.143466 2.628242 29 H 3.089871 3.367318 5.111622 2.976986 4.337564 30 H 3.671139 2.108870 5.142396 2.159019 2.641714 31 H 1.953973 4.836256 6.971770 3.548429 5.027052 32 H 2.024002 4.346581 6.253603 2.119152 2.549297 33 H 2.039549 5.932228 8.279182 3.945615 4.873349 34 H 2.017550 6.349953 8.489633 4.422323 5.607523 35 H 4.950820 4.182255 5.096168 3.221016 1.941192 36 H 4.733592 4.337919 3.188983 3.228978 2.735882 37 H 3.904265 5.364545 6.077358 4.439381 5.598837 38 H 8.288371 4.964254 1.938977 6.009934 5.201849 39 H 5.715726 1.894537 4.374876 4.150160 4.777921 6 7 8 9 10 6 C 0.000000 7 C 1.544620 0.000000 8 C 2.448639 1.542254 0.000000 9 C 2.879461 2.517731 1.530539 0.000000 10 C 4.329266 3.881160 2.539491 1.519525 0.000000 11 C 2.930943 3.612694 2.949531 2.560459 3.130904 12 N 5.093741 4.981319 3.806773 2.467476 1.461048 13 N 3.762956 4.296291 3.757020 2.413324 2.849962 14 N 6.036557 6.402054 5.572161 4.102878 3.662992 15 O 1.418428 2.400095 2.776703 3.396356 4.585857 16 O 2.776168 2.401825 1.420671 2.422734 3.054124 17 O 3.511475 3.986185 3.530860 4.146257 4.702072 18 O 2.467083 3.804683 4.220512 3.697986 4.905073 19 O 2.463700 1.414587 2.460985 2.970080 4.301869 20 O 5.107465 4.292503 3.048007 2.333134 1.403480 21 O 4.177458 4.603412 3.574406 3.027548 2.918620 22 O 2.872753 2.384943 3.743761 4.900955 6.228798 23 H 2.787830 2.144288 2.674869 4.112046 5.148897 24 H 3.461259 2.125009 2.753675 4.143896 5.136055 25 H 2.154833 2.702789 3.227604 2.638801 4.020979 26 H 1.089032 2.171637 3.415304 3.893115 5.376859 27 H 3.422525 2.180590 1.089100 2.168925 2.705082 28 H 3.207625 2.699104 2.156180 1.095388 2.080107 29 H 4.594954 4.168056 2.672291 2.159301 1.088284 30 H 3.094992 4.164823 3.838446 3.465009 4.160133 31 H 5.851730 5.762982 4.472633 3.295229 2.073797 32 H 4.031045 4.800493 4.524948 3.265991 3.841081 33 H 6.258657 6.839701 6.150541 4.723123 4.487105 34 H 6.860639 7.079255 6.119809 4.658384 3.923718 35 H 2.667505 4.039545 4.753785 4.387144 5.697932 36 H 2.748076 1.971926 2.574603 2.557716 3.837892 37 H 5.960502 5.138517 3.796967 3.174199 1.940913 38 H 3.753692 3.219247 4.439183 5.712381 6.965098 39 H 4.122766 4.281736 3.570730 4.285947 4.595610 11 12 13 14 15 11 C 0.000000 12 N 3.394072 0.000000 13 N 2.477922 2.335034 0.000000 14 N 4.205955 2.295211 2.293770 0.000000 15 O 2.443142 5.343663 4.170007 6.326943 0.000000 16 O 2.456890 4.198602 4.159217 5.902123 2.325169 17 O 2.442848 5.410755 4.891192 6.568794 2.215179 18 O 2.967186 4.955886 2.775826 4.876207 2.967380 19 O 4.656883 5.318521 4.645294 6.638479 3.666146 20 O 4.464699 2.353301 3.935843 4.503380 5.565493 21 O 1.322246 2.933529 2.836663 3.842382 3.634987 22 O 5.501318 7.359438 6.475613 8.683188 3.377992 23 H 4.377919 6.383310 5.922073 7.973988 2.566203 24 H 5.337793 6.482709 6.283786 8.235543 3.871346 25 H 3.517558 4.361793 2.708029 4.833934 3.364971 26 H 3.884733 6.104396 4.587330 6.880364 2.017900 27 H 3.902903 4.133372 4.566725 6.140748 3.752882 28 H 3.503978 2.815604 2.665322 4.239538 4.079100 29 H 2.996980 2.053805 3.464916 4.206298 4.526053 30 H 1.112497 4.224731 2.792389 4.524386 2.503202 31 H 3.762625 1.009941 3.062655 2.475520 5.908666 32 H 3.062640 3.241826 1.006160 2.528027 4.512213 33 H 4.413689 3.196385 2.551770 1.002544 6.502045 34 H 4.955311 2.468049 3.189153 1.001949 7.136936 35 H 3.837229 5.818222 3.639443 5.706551 3.319385 36 H 4.517443 4.695938 4.034709 5.902459 4.008904 37 H 5.026460 2.626087 4.590220 4.787571 6.291698 38 H 6.245057 8.159447 7.374177 9.567114 4.050124 39 H 2.917011 5.407641 5.299489 6.802368 2.949507 16 17 18 19 20 16 O 0.000000 17 O 2.240213 0.000000 18 O 4.462209 4.562632 0.000000 19 O 3.667542 5.376204 4.253458 0.000000 20 O 3.873986 5.821310 5.928612 4.366134 0.000000 21 O 2.953804 2.908722 4.130152 5.610455 4.303471 22 O 4.114372 5.037446 5.156363 2.753137 6.532970 23 H 2.455287 3.403064 5.188871 3.286335 5.605382 24 H 3.294594 4.925266 5.876131 2.516881 5.148810 25 H 4.098117 5.155700 2.044791 2.579535 4.640952 26 H 3.745973 4.229050 2.700904 2.743003 6.078039 27 H 2.024279 4.260011 5.270476 2.747862 2.734206 28 H 3.357371 5.150453 3.898809 2.584342 2.336905 29 H 2.680853 4.143245 5.337075 4.861063 2.070321 30 H 3.334466 2.700288 2.485141 5.183172 5.492031 31 H 4.618696 5.611107 5.677833 6.217744 2.896352 32 H 4.931568 5.437096 2.413454 5.048901 4.856567 33 H 6.396723 6.788904 4.729840 7.111160 5.421678 34 H 6.459252 7.225613 5.852023 7.275174 4.567553 35 H 5.069450 5.151652 0.957435 4.330651 6.621281 36 H 3.899616 5.655681 4.025667 0.955361 3.862879 37 H 4.417718 6.271420 6.750205 5.274658 0.957536 38 H 4.668317 5.469168 6.044908 3.589713 7.216535 39 H 2.156482 0.957091 5.345276 5.662152 5.619786 21 22 23 24 25 21 O 0.000000 22 O 6.598646 0.000000 23 H 5.234666 2.074623 0.000000 24 H 6.127435 2.080128 1.772335 0.000000 25 H 4.571497 4.408689 4.679817 4.738782 0.000000 26 H 5.174762 2.514040 3.115183 3.738892 2.545793 27 H 4.302845 4.067686 2.955598 2.530008 4.069521 28 H 4.025376 4.998785 4.615734 4.281548 2.330799 29 H 2.497408 6.391164 4.992640 5.209104 4.732415 30 H 2.063054 5.772476 4.863964 5.979626 3.682212 31 H 2.949815 8.114746 6.952514 7.159139 5.294094 32 H 3.560259 6.802686 6.476549 6.877909 2.726262 33 H 4.146593 9.020956 8.391701 8.780464 5.038740 34 H 4.402372 9.414255 8.621173 8.793307 5.666584 35 H 5.049041 4.996332 5.384109 6.015231 2.277684 36 H 5.391171 3.673081 4.043699 3.346900 2.103369 37 H 4.633172 7.335320 6.256161 5.824087 5.565984 38 H 7.294433 0.955583 2.333697 2.323869 5.363538 39 H 3.043279 5.386383 3.514970 4.925439 5.711826 26 27 28 29 30 26 H 0.000000 27 H 4.289333 0.000000 28 H 4.052524 2.551173 0.000000 29 H 5.678853 2.779733 2.988493 0.000000 30 H 3.830077 4.861965 4.271296 4.089933 0.000000 31 H 6.891520 4.735139 3.773368 2.203771 4.578712 32 H 4.672416 5.395034 3.355558 4.467108 3.023427 33 H 7.015852 6.831238 4.880784 4.976418 4.485038 34 H 7.745358 6.552815 4.762347 4.421012 5.374999 35 H 2.503355 5.774496 4.451136 6.166946 3.316088 36 H 3.163438 2.899394 1.887480 4.570936 5.068869 37 H 6.958642 3.374688 3.282781 2.251517 6.082328 38 H 3.379204 4.628492 5.848571 7.041556 6.519418 39 H 4.911269 4.088215 5.328970 3.864586 3.412727 31 32 33 34 35 31 H 0.000000 32 H 3.919030 0.000000 33 H 3.347326 2.422309 0.000000 34 H 2.376133 3.509659 1.724148 0.000000 35 H 6.583518 3.189655 5.522430 6.683594 0.000000 36 H 5.647923 4.425104 6.397486 6.514546 4.189240 37 H 2.850918 5.532687 5.752964 4.667077 7.485956 38 H 8.875101 7.726592 9.919443 10.280095 5.866847 39 H 5.503304 5.966906 7.127224 7.352686 5.975049 36 37 38 39 36 H 0.000000 37 H 4.806476 0.000000 38 H 4.534212 7.968685 0.000000 39 H 5.947934 5.951666 5.741384 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.107111 -0.002389 0.580578 2 6 0 0.800160 1.126202 -1.278488 3 6 0 3.297714 -0.975513 -0.212556 4 6 0 -0.744930 0.474100 0.510808 5 6 0 0.324115 0.799796 1.548184 6 6 0 1.688326 0.654191 0.861211 7 6 0 1.934881 -0.812282 0.443457 8 6 0 0.815337 -1.132278 -0.567864 9 6 0 -0.553445 -0.985272 0.100997 10 6 0 -1.687181 -1.519976 -0.757893 11 6 0 -0.636032 1.429182 -0.747260 12 7 0 -2.981736 -0.989301 -0.336976 13 7 0 -2.066670 0.606565 1.101164 14 7 0 -4.340513 0.357201 0.931351 15 8 0 1.765847 1.463029 -0.301420 16 8 0 0.930254 -0.229699 -1.658943 17 8 0 1.123899 1.882571 -2.379617 18 8 0 0.076568 2.089586 2.056356 19 8 0 1.941551 -1.698940 1.545660 20 8 0 -1.656580 -2.915077 -0.607848 21 8 0 -1.615761 1.267390 -1.620352 22 8 0 4.292071 -0.547666 0.691619 23 1 0 3.323531 -0.397355 -1.136877 24 1 0 3.414633 -2.035738 -0.467121 25 1 0 0.264980 0.078278 2.373069 26 1 0 2.485088 0.989581 1.523535 27 1 0 0.938114 -2.134923 -0.975010 28 1 0 -0.583495 -1.605794 1.003174 29 1 0 -1.555953 -1.223070 -1.796636 30 1 0 -0.533000 2.453359 -0.325245 31 1 0 -3.614771 -0.840850 -1.109770 32 1 0 -2.166977 1.214521 1.896580 33 1 0 -4.523198 1.256009 1.336152 34 1 0 -5.115233 -0.194073 0.615426 35 1 0 0.718584 2.279858 2.740676 36 1 0 1.062767 -1.810418 1.903469 37 1 0 -2.208735 -3.315069 -1.280163 38 1 0 5.147942 -0.685386 0.289553 39 1 0 1.014349 1.325700 -3.150276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4917185 0.2587077 0.2443744 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2255.4255117646 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2255.3865505573 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53484 LenP2D= 111187. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.66D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999732 -0.023047 -0.000929 -0.002175 Ang= -2.66 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17641875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2406 2101. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 2134. Error on total polarization charges = 0.00875 SCF Done: E(RwB97XD) = -1195.55583680 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53484 LenP2D= 111187. 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 -0.002368213 0.004277076 0.010517118 2 6 -0.003096501 0.003596451 -0.001093180 3 6 0.002505651 0.002405934 0.001695692 4 6 -0.000368663 0.001504512 0.000880904 5 6 0.001763663 -0.000367791 -0.000730304 6 6 -0.001124112 0.000237981 0.000673726 7 6 0.000153538 -0.001836105 -0.000398301 8 6 -0.000527232 0.001830256 0.001730866 9 6 -0.000456068 0.001371121 -0.001049501 10 6 -0.001353804 -0.000084792 0.002526434 11 6 -0.001482581 -0.007548283 -0.000583925 12 7 -0.006094997 -0.000527925 -0.001254321 13 7 0.005323356 -0.008100912 -0.004759036 14 7 0.001556527 0.000689095 -0.001675692 15 8 0.001036799 -0.000731944 -0.000844774 16 8 0.001655062 -0.001143020 -0.000624558 17 8 0.000509461 -0.002550709 -0.000548036 18 8 -0.001614097 -0.000448272 0.000688153 19 8 -0.000033803 0.000536159 0.000542426 20 8 0.002211491 0.001378904 -0.000196774 21 8 0.003226348 0.002620369 -0.000385973 22 8 -0.000332526 -0.001603433 -0.000261090 23 1 -0.000675992 -0.000776992 -0.000337240 24 1 -0.001126919 -0.000582812 -0.000721569 25 1 -0.000391765 -0.000164666 0.000301375 26 1 0.000012706 0.000406141 -0.000530081 27 1 0.000050135 -0.000001973 -0.000003123 28 1 -0.000047366 0.000329836 0.000345639 29 1 -0.000631230 -0.001363487 0.000669646 30 1 0.000788284 0.001374199 -0.000064931 31 1 0.003084386 -0.001139527 -0.004279785 32 1 -0.001147669 0.002999551 0.000883763 33 1 -0.000559315 -0.000501100 -0.000646847 34 1 -0.000314087 0.001750044 -0.000778457 35 1 -0.000583573 0.000246565 -0.000314604 36 1 -0.000183007 0.000225680 -0.000557611 37 1 0.000675551 -0.000551597 0.000318839 38 1 -0.000246379 0.000045639 0.000635193 39 1 0.000206944 0.002199827 0.000229939 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517118 RMS 0.002129615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737691 RMS 0.000807889 Search for a local minimum. Step number 6 out of a maximum of 234 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 DE= -5.44D-03 DEPred=-4.69D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-01 DXNew= 3.7944D+00 2.6836D+00 Trust test= 1.16D+00 RLast= 8.95D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.00529 0.00793 0.00887 0.01038 Eigenvalues --- 0.01075 0.01137 0.01253 0.01269 0.01305 Eigenvalues --- 0.01444 0.01655 0.01716 0.01843 0.02196 Eigenvalues --- 0.02396 0.03001 0.03112 0.03373 0.03630 Eigenvalues --- 0.04176 0.04249 0.04503 0.04774 0.04942 Eigenvalues --- 0.05089 0.05160 0.05338 0.05470 0.05496 Eigenvalues --- 0.05961 0.05979 0.06131 0.06154 0.06247 Eigenvalues --- 0.06450 0.06593 0.06786 0.06885 0.07288 Eigenvalues --- 0.07537 0.07663 0.08317 0.08533 0.09261 Eigenvalues --- 0.09938 0.10296 0.10898 0.11006 0.11547 Eigenvalues --- 0.12196 0.12724 0.13005 0.13670 0.15040 Eigenvalues --- 0.15413 0.15866 0.15976 0.15997 0.16000 Eigenvalues --- 0.16002 0.16054 0.16183 0.16424 0.16784 Eigenvalues --- 0.18730 0.20947 0.22050 0.23402 0.23902 Eigenvalues --- 0.24989 0.25218 0.25666 0.26223 0.26665 Eigenvalues --- 0.28465 0.29907 0.30605 0.31904 0.32533 Eigenvalues --- 0.32988 0.34329 0.35210 0.36498 0.36955 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37280 0.37333 0.37582 0.39316 0.39534 Eigenvalues --- 0.40483 0.41049 0.45168 0.45841 0.47662 Eigenvalues --- 0.47688 0.48014 0.48468 0.53105 0.54118 Eigenvalues --- 0.55472 0.55473 0.55477 0.55490 0.55729 Eigenvalues --- 0.63169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.70600904D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.20323 -1.20323 Iteration 1 RMS(Cart)= 0.06970975 RMS(Int)= 0.02517118 Iteration 2 RMS(Cart)= 0.03018962 RMS(Int)= 0.00615341 Iteration 3 RMS(Cart)= 0.00130500 RMS(Int)= 0.00602403 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00602403 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00602403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55751 -0.00225 -0.01081 -0.01001 -0.02351 2.53399 R2 2.48149 0.00001 -0.00571 -0.00002 -0.00330 2.47819 R3 2.51669 0.00291 0.00056 0.01311 0.01366 2.53035 R4 2.94982 -0.00271 -0.00162 -0.00845 -0.00955 2.94027 R5 2.67292 0.00032 -0.00297 0.00250 -0.00011 2.67281 R6 2.67257 0.00053 -0.00445 0.00303 -0.00113 2.67144 R7 2.59752 -0.00046 0.00400 -0.00137 0.00263 2.60015 R8 2.87481 0.00107 -0.00595 0.00821 0.00227 2.87708 R9 2.66534 0.00153 -0.00395 0.00462 0.00068 2.66601 R10 2.06084 -0.00058 0.00229 -0.00327 -0.00098 2.05987 R11 2.07229 -0.00079 0.00433 -0.00487 -0.00055 2.07174 R12 2.88150 0.00102 -0.00764 0.00642 -0.00131 2.88019 R13 2.88725 -0.00151 0.00170 -0.00850 -0.00506 2.88219 R14 2.99197 -0.00261 0.01213 -0.01645 -0.00446 2.98750 R15 2.74698 -0.00108 -0.01484 -0.00343 -0.01252 2.73446 R16 2.89949 0.00030 0.00018 -0.00141 -0.00090 2.89858 R17 2.66115 0.00206 -0.00029 0.00968 0.00939 2.67054 R18 2.07399 -0.00030 -0.00137 -0.00154 -0.00291 2.07107 R19 2.91891 0.00049 0.00002 0.00421 0.00439 2.92329 R20 2.68044 -0.00040 0.00303 -0.00035 0.00286 2.68330 R21 2.05797 -0.00029 -0.00052 -0.00178 -0.00230 2.05567 R22 2.91444 0.00109 -0.00187 0.00674 0.00459 2.91902 R23 2.67318 -0.00035 0.00306 -0.00110 0.00196 2.67515 R24 2.89230 0.00018 -0.01140 0.00925 -0.00296 2.88934 R25 2.68468 -0.00181 0.00148 -0.00515 -0.00368 2.68100 R26 2.05810 0.00005 0.00323 -0.00200 0.00123 2.05933 R27 2.87149 -0.00040 0.00400 -0.00126 0.00066 2.87214 R28 2.06998 -0.00045 0.00418 -0.00456 -0.00038 2.06960 R29 2.76098 0.00205 -0.03324 0.01456 -0.02424 2.73674 R30 2.65219 0.00203 0.00523 0.00645 0.01168 2.66388 R31 2.05656 0.00012 0.00225 0.00002 0.00227 2.05883 R32 2.49868 0.00374 -0.01177 0.01671 0.00494 2.50362 R33 2.10231 -0.00074 0.00423 -0.00368 0.00055 2.10287 R34 1.90851 -0.00189 -0.00004 -0.00772 -0.00776 1.90076 R35 1.90137 0.00062 -0.00335 0.00100 -0.00235 1.89902 R36 1.89453 0.00043 -0.00569 0.00050 -0.00519 1.88934 R37 1.89341 0.00116 -0.00540 0.00301 -0.00240 1.89101 R38 1.80864 0.00075 -0.00100 0.00236 0.00136 1.81000 R39 1.80929 0.00021 -0.00005 0.00047 0.00043 1.80972 R40 1.80537 0.00057 -0.00217 0.00248 0.00031 1.80568 R41 1.80948 0.00020 -0.00013 0.00068 0.00056 1.81004 R42 1.80579 0.00032 -0.00106 0.00137 0.00030 1.80610 A1 2.13358 -0.00096 -0.00176 -0.01477 -0.01606 2.11753 A2 2.05021 0.00080 0.00702 0.00585 0.01155 2.06176 A3 2.09922 0.00019 -0.00521 0.01013 0.00345 2.10266 A4 1.92501 0.00016 -0.00958 0.01239 0.00260 1.92760 A5 1.94150 -0.00035 -0.00080 -0.00542 -0.00569 1.93581 A6 1.96331 0.00030 0.00504 -0.00121 0.00364 1.96695 A7 1.92979 0.00001 0.00470 -0.00305 0.00147 1.93126 A8 1.83541 0.00025 -0.00338 0.00471 0.00146 1.83687 A9 1.86543 -0.00035 0.00451 -0.00755 -0.00320 1.86223 A10 1.89925 0.00117 -0.00198 0.00869 0.00670 1.90595 A11 1.90690 0.00006 -0.00436 0.00613 0.00177 1.90868 A12 1.87481 -0.00016 -0.00701 0.00162 -0.00539 1.86942 A13 1.94533 -0.00087 0.00863 -0.01088 -0.00227 1.94306 A14 1.94650 -0.00077 0.00051 -0.00844 -0.00795 1.93855 A15 1.88945 0.00059 0.00358 0.00354 0.00710 1.89655 A16 1.87406 0.00060 -0.01484 0.02309 0.00768 1.88174 A17 1.94283 -0.00004 -0.00445 0.01437 0.01032 1.95315 A18 1.91954 0.00031 0.00141 0.01062 0.00967 1.92921 A19 1.93311 -0.00062 0.01889 -0.03274 -0.01457 1.91853 A20 1.88592 -0.00018 -0.00544 -0.00285 -0.00651 1.87941 A21 1.90739 -0.00006 0.00423 -0.01234 -0.00700 1.90039 A22 1.87390 -0.00047 0.00002 -0.00320 -0.00318 1.87071 A23 1.89430 0.00053 -0.00456 0.00407 -0.00074 1.89356 A24 1.91042 0.00019 0.00128 0.00306 0.00456 1.91499 A25 1.98754 -0.00040 0.00507 -0.00660 -0.00138 1.98616 A26 1.89867 0.00024 0.00291 0.00061 0.00340 1.90208 A27 1.89804 -0.00008 -0.00470 0.00233 -0.00238 1.89566 A28 1.93169 0.00023 -0.00282 0.00250 -0.00012 1.93157 A29 1.94064 -0.00016 0.00403 -0.00326 0.00074 1.94138 A30 1.92727 -0.00028 0.00770 -0.00592 0.00169 1.92897 A31 1.88702 -0.00021 -0.00180 -0.00248 -0.00435 1.88267 A32 1.91781 0.00012 0.00210 0.00142 0.00332 1.92113 A33 1.85761 0.00030 -0.00957 0.00802 -0.00140 1.85621 A34 1.94066 0.00035 -0.00066 0.00128 0.00070 1.94136 A35 1.92332 -0.00019 0.00622 -0.00650 -0.00038 1.92294 A36 1.83850 0.00030 -0.00653 0.00693 0.00041 1.83891 A37 1.83223 -0.00029 -0.00030 -0.00007 -0.00032 1.83191 A38 1.96612 -0.00028 0.00043 -0.00273 -0.00241 1.96371 A39 1.96525 0.00012 0.00124 0.00074 0.00204 1.96729 A40 1.92059 0.00019 -0.00647 0.01142 0.00491 1.92550 A41 1.88922 0.00028 -0.00153 -0.00169 -0.00301 1.88621 A42 1.93299 -0.00002 0.00224 -0.00116 0.00102 1.93400 A43 1.92511 -0.00037 0.00658 -0.00369 0.00239 1.92750 A44 1.93116 0.00011 -0.00487 0.00247 -0.00216 1.92900 A45 1.86362 -0.00020 0.00460 -0.00811 -0.00341 1.86022 A46 1.89763 0.00017 -0.00061 -0.00214 -0.00206 1.89557 A47 1.97601 0.00013 0.02865 -0.02129 0.00801 1.98402 A48 1.89309 -0.00029 -0.00359 0.00847 0.00352 1.89660 A49 1.96757 -0.00053 0.01415 -0.01304 -0.00137 1.96621 A50 1.90716 0.00023 -0.01635 0.01277 -0.00315 1.90400 A51 1.81907 0.00030 -0.02465 0.01811 -0.00518 1.81389 A52 1.95028 -0.00053 -0.00314 -0.00182 -0.01033 1.93994 A53 1.84740 0.00077 -0.01123 0.01310 0.00315 1.85056 A54 1.93214 -0.00043 0.01419 -0.01550 0.00015 1.93230 A55 1.92790 -0.00013 0.00710 0.00127 0.01219 1.94009 A56 1.85743 0.00087 0.00834 0.01056 0.01841 1.87584 A57 1.95046 -0.00061 -0.01538 -0.00826 -0.02445 1.92601 A58 1.78914 0.00113 -0.00057 0.00523 0.00446 1.79360 A59 2.01890 -0.00023 0.00923 -0.01096 -0.00150 2.01740 A60 1.79525 0.00027 -0.00885 0.01628 0.00714 1.80239 A61 1.98221 -0.00125 0.00090 -0.02313 -0.02225 1.95996 A62 1.83412 0.00003 0.00311 0.00326 0.00637 1.84049 A63 2.01723 0.00027 -0.00444 0.01250 0.00807 2.02530 A64 2.14393 0.00041 0.02793 0.00477 0.01729 2.16121 A65 1.93213 0.00053 0.02352 0.02042 0.03925 1.97138 A66 1.96961 -0.00024 0.04179 0.00560 0.04269 2.01229 A67 2.11434 0.00104 -0.00200 -0.00029 -0.03741 2.07692 A68 2.11136 -0.00225 0.03472 -0.01639 -0.03874 2.07262 A69 2.05643 0.00113 0.00327 0.01306 -0.03666 2.01977 A70 2.11435 -0.00115 0.01952 -0.00927 -0.01086 2.10349 A71 2.07658 0.00212 0.01500 0.02290 0.01679 2.09337 A72 2.07110 -0.00082 0.04525 -0.01074 0.01335 2.08445 A73 1.97479 -0.00001 0.00077 0.00150 0.00220 1.97700 A74 1.97693 -0.00022 0.00672 -0.00988 -0.00324 1.97369 A75 1.87331 0.00078 -0.00836 0.00930 0.00094 1.87424 A76 1.89871 0.00107 -0.00268 0.01095 0.00827 1.90698 A77 1.93973 0.00032 -0.00252 0.00427 0.00175 1.94148 A78 1.90456 0.00097 0.00221 0.00867 0.01089 1.91545 A79 1.89440 -0.00009 0.00366 -0.00114 0.00251 1.89692 D1 0.07330 -0.00150 -0.21850 -0.05718 -0.27754 -0.20424 D2 -2.32759 -0.00233 -0.34778 -0.10091 -0.44915 -2.77674 D3 -3.08815 0.00037 -0.21572 0.01330 -0.20453 2.99051 D4 0.79415 -0.00046 -0.34500 -0.03044 -0.37614 0.41801 D5 0.24672 0.00148 0.23246 0.05619 0.28309 0.52981 D6 -2.94530 -0.00047 -0.15423 -0.02982 -0.18172 -3.12702 D7 -2.87447 -0.00044 0.22944 -0.01616 0.20830 -2.66617 D8 0.21669 -0.00239 -0.15725 -0.10217 -0.25651 -0.03982 D9 -2.76382 -0.00169 -0.05863 -0.09689 -0.15524 -2.91906 D10 0.15525 -0.00099 0.21755 -0.08314 0.13350 0.28874 D11 0.35832 0.00012 -0.05586 -0.02816 -0.08311 0.27522 D12 -3.00579 0.00082 0.22032 -0.01441 0.20563 -2.80016 D13 -1.07772 0.00022 -0.01296 0.02557 0.01262 -1.06511 D14 3.03887 0.00110 -0.01912 0.05736 0.03817 3.07705 D15 0.82317 0.00069 -0.01259 0.03582 0.02318 0.84635 D16 1.07020 0.00010 -0.01428 0.02664 0.01237 1.08257 D17 -1.09639 0.00098 -0.02044 0.05843 0.03793 -1.05846 D18 2.97109 0.00057 -0.01391 0.03689 0.02294 2.99403 D19 -3.12077 -0.00039 -0.00563 0.01234 0.00678 -3.11400 D20 0.99582 0.00049 -0.01179 0.04413 0.03233 1.02816 D21 -1.21988 0.00008 -0.00526 0.02259 0.01734 -1.20254 D22 1.14669 -0.00060 0.00633 -0.01081 -0.00424 1.14245 D23 -1.00806 -0.00027 0.01074 -0.01040 0.00018 -1.00787 D24 -3.01564 -0.00000 0.00507 -0.00268 0.00244 -3.01320 D25 -1.14254 0.00031 -0.00392 0.00825 0.00429 -1.13825 D26 1.00264 0.00028 -0.01342 0.01818 0.00468 1.00732 D27 2.99129 0.00039 -0.01262 0.01809 0.00538 2.99667 D28 -1.76209 0.00151 0.07367 0.06382 0.13724 -1.62485 D29 2.42541 0.00099 0.08466 0.04644 0.13111 2.55653 D30 0.37367 0.00103 0.07882 0.05115 0.13021 0.50388 D31 1.01525 0.00005 -0.06138 0.00348 -0.05794 0.95731 D32 3.03944 -0.00021 -0.05836 0.00019 -0.05815 2.98129 D33 -1.11962 0.00000 -0.05737 0.00168 -0.05567 -1.17530 D34 -1.11234 0.00034 -0.06804 0.00761 -0.06047 -1.17282 D35 0.91185 0.00008 -0.06502 0.00432 -0.06068 0.85116 D36 3.03597 0.00029 -0.06403 0.00580 -0.05820 2.97777 D37 3.12496 -0.00030 -0.06604 -0.00076 -0.06684 3.05812 D38 -1.13404 -0.00056 -0.06302 -0.00404 -0.06705 -1.20108 D39 0.99009 -0.00034 -0.06203 -0.00256 -0.06457 0.92552 D40 3.10150 0.00027 0.05365 0.01753 0.07117 -3.11051 D41 -1.07761 0.00057 0.05235 0.02405 0.07638 -1.00123 D42 1.03642 0.00018 0.06324 0.01511 0.07837 1.11479 D43 1.10229 -0.00003 0.01377 -0.01061 0.00248 1.10477 D44 -3.02513 -0.00049 0.01722 -0.01813 -0.00156 -3.02669 D45 -0.95593 -0.00016 0.00961 -0.01118 -0.00224 -0.95817 D46 -1.01625 0.00036 0.00282 0.00607 0.00917 -1.00707 D47 1.13952 -0.00009 0.00626 -0.00145 0.00514 1.14466 D48 -3.07447 0.00023 -0.00135 0.00550 0.00445 -3.07001 D49 -3.13286 0.00026 -0.00053 0.00492 0.00443 -3.12843 D50 -0.97709 -0.00019 0.00292 -0.00260 0.00040 -0.97669 D51 1.09210 0.00013 -0.00470 0.00434 -0.00028 1.09182 D52 -1.10612 0.00002 -0.02266 0.02491 0.00272 -1.10340 D53 2.97594 0.00049 -0.06080 0.05927 0.00024 2.97618 D54 0.96604 0.00023 -0.04474 0.04382 -0.00023 0.96581 D55 1.01851 -0.00002 -0.02608 0.03759 0.01143 1.02994 D56 -1.18262 0.00045 -0.06422 0.07195 0.00895 -1.17367 D57 3.09066 0.00019 -0.04816 0.05650 0.00848 3.09914 D58 3.10721 -0.00057 -0.01320 0.00139 -0.00937 3.09784 D59 0.90608 -0.00010 -0.05133 0.03576 -0.01185 0.89423 D60 -1.10383 -0.00036 -0.03528 0.02030 -0.01231 -1.11614 D61 1.05218 -0.00004 0.01142 -0.02202 -0.01072 1.04145 D62 -3.04024 -0.00027 0.02296 -0.04546 -0.02230 -3.06254 D63 -0.81906 -0.00074 0.02021 -0.04251 -0.02211 -0.84117 D64 -1.03154 -0.00036 0.02043 -0.03881 -0.01740 -1.04894 D65 1.15923 -0.00060 0.03197 -0.06225 -0.02897 1.13025 D66 -2.90278 -0.00106 0.02922 -0.05930 -0.02879 -2.93156 D67 -3.10731 0.00027 0.01315 -0.00763 0.00345 -3.10386 D68 -0.91654 0.00004 0.02469 -0.03107 -0.00813 -0.92467 D69 1.30464 -0.00042 0.02195 -0.02812 -0.00794 1.29670 D70 -2.76344 -0.00165 -0.06683 -0.08372 -0.14432 -2.90776 D71 0.42705 0.00033 0.31282 0.00048 0.30689 0.73393 D72 -0.72280 -0.00087 -0.08702 -0.05185 -0.13354 -0.85634 D73 2.46769 0.00112 0.29264 0.03235 0.31767 2.78536 D74 1.38204 -0.00176 -0.06496 -0.10041 -0.15886 1.22318 D75 -1.71066 0.00023 0.31469 -0.01621 0.29235 -1.41830 D76 -1.13087 0.00016 -0.00518 0.00610 0.00054 -1.13033 D77 0.96678 -0.00006 -0.00666 0.00249 -0.00453 0.96225 D78 3.02475 0.00005 -0.01113 0.00664 -0.00472 3.02003 D79 3.05481 0.00007 -0.00261 0.00730 0.00452 3.05933 D80 -1.13073 -0.00015 -0.00410 0.00368 -0.00056 -1.13128 D81 0.92725 -0.00005 -0.00857 0.00783 -0.00075 0.92650 D82 0.93497 0.00026 -0.00209 0.00829 0.00602 0.94099 D83 3.03262 0.00004 -0.00357 0.00467 0.00095 3.03356 D84 -1.19259 0.00015 -0.00804 0.00882 0.00075 -1.19184 D85 3.09076 0.00014 -0.02593 -0.01163 -0.03747 3.05329 D86 -1.10644 -0.00034 -0.02584 -0.01703 -0.04288 -1.14932 D87 1.01376 -0.00036 -0.02212 -0.01897 -0.04117 0.97259 D88 -3.12042 -0.00024 0.00183 -0.00433 -0.00241 -3.12283 D89 1.08323 -0.00002 -0.00506 0.00280 -0.00213 1.08110 D90 -1.06124 0.00020 -0.00664 0.00354 -0.00301 -1.06425 D91 1.03336 -0.00005 -0.00023 -0.00024 -0.00043 1.03293 D92 -1.04617 0.00017 -0.00712 0.00688 -0.00015 -1.04633 D93 3.09254 0.00039 -0.00870 0.00762 -0.00103 3.09151 D94 -0.98731 -0.00035 0.01106 -0.00917 0.00189 -0.98542 D95 -3.06685 -0.00014 0.00417 -0.00204 0.00217 -3.06468 D96 1.07187 0.00008 0.00259 -0.00131 0.00129 1.07316 D97 -1.06252 0.00013 0.00173 -0.00329 -0.00163 -1.06414 D98 1.06138 0.00018 -0.00044 -0.00385 -0.00417 1.05721 D99 3.12099 0.00037 -0.00399 0.00077 -0.00324 3.11776 D100 3.12834 0.00030 -0.00413 0.00808 0.00427 3.13261 D101 -1.04990 0.00014 -0.00092 0.00937 0.00826 -1.04164 D102 0.98758 0.00004 0.00498 -0.00207 0.00295 0.99053 D103 -1.06373 0.00045 -0.00187 0.00619 0.00472 -1.05901 D104 1.04122 0.00029 0.00134 0.00748 0.00871 1.04992 D105 3.07870 0.00020 0.00723 -0.00397 0.00339 3.08209 D106 1.08130 -0.00002 -0.00081 0.00322 0.00273 1.08403 D107 -3.09694 -0.00018 0.00239 0.00451 0.00672 -3.09022 D108 -1.05946 -0.00028 0.00829 -0.00694 0.00140 -1.05805 D109 -2.92068 0.00003 -0.00407 -0.00570 -0.00972 -2.93040 D110 1.24413 -0.00044 0.00080 -0.01025 -0.00946 1.23466 D111 -0.82399 0.00005 0.00002 -0.00877 -0.00878 -0.83277 D112 1.11315 -0.00029 0.01799 -0.02579 -0.00820 1.10494 D113 -2.96404 -0.00038 0.06457 -0.06478 -0.00032 -2.96435 D114 -0.95014 -0.00017 0.03220 -0.04205 -0.00944 -0.95958 D115 -0.97005 -0.00053 0.01981 -0.02858 -0.00908 -0.97913 D116 1.23596 -0.00062 0.06639 -0.06757 -0.00120 1.23476 D117 -3.03333 -0.00041 0.03402 -0.04484 -0.01033 -3.04366 D118 -3.02820 -0.00011 0.01305 -0.01779 -0.00503 -3.03323 D119 -0.82220 -0.00020 0.05963 -0.05678 0.00286 -0.81934 D120 1.19170 0.00001 0.02726 -0.03405 -0.00627 1.18543 D121 -1.05249 -0.00029 0.00845 -0.01668 -0.00812 -1.06061 D122 1.04964 -0.00009 0.00354 -0.00597 -0.00256 1.04708 D123 -3.13428 -0.00030 0.00411 -0.00998 -0.00588 -3.14016 D124 -0.64667 -0.00007 0.05643 -0.03544 0.02507 -0.62160 D125 -2.74618 -0.00010 0.05667 -0.04418 0.01414 -2.73204 D126 1.42037 0.00040 0.07410 -0.03355 0.04158 1.46194 D127 -2.81002 0.00003 0.02453 -0.00523 0.02256 -2.78746 D128 1.37365 -0.00000 0.02477 -0.01397 0.01163 1.38528 D129 -0.74299 0.00050 0.04219 -0.00335 0.03907 -0.70392 D130 1.40696 -0.00017 0.05195 -0.02495 0.03018 1.43714 D131 -0.69255 -0.00020 0.05219 -0.03370 0.01925 -0.67330 D132 -2.80919 0.00030 0.06961 -0.02307 0.04669 -2.76250 D133 0.15076 0.00071 0.06438 0.04777 0.11204 0.26281 D134 2.53777 0.00185 0.18826 0.09778 0.28566 2.82343 D135 2.20249 0.00125 0.05299 0.06378 0.11725 2.31974 D136 -1.69369 0.00239 0.17688 0.11378 0.29087 -1.40282 D137 -1.96029 0.00098 0.04357 0.06102 0.10615 -1.85414 D138 0.42672 0.00212 0.16745 0.11103 0.27977 0.70648 D139 -2.91001 0.00046 0.07397 0.03356 0.10551 -2.80449 D140 1.25913 0.00070 0.08059 0.02709 0.10921 1.36835 D141 -0.80524 0.00008 0.07526 0.01831 0.09405 -0.71118 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.540421 0.001800 NO RMS Displacement 0.089721 0.001200 NO Predicted change in Energy=-4.010839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.679229 -0.813656 -2.094299 2 6 0 -5.081055 -3.445877 1.366794 3 6 0 -3.939220 -6.620590 0.757226 4 6 0 -5.225554 -2.856925 -1.007970 5 6 0 -6.086181 -4.088156 -1.265573 6 6 0 -5.748747 -5.113077 -0.175428 7 6 0 -4.280347 -5.582676 -0.303118 8 6 0 -3.434171 -4.307690 -0.092317 9 6 0 -3.764960 -3.267743 -1.163226 10 6 0 -2.797545 -2.095519 -1.159558 11 6 0 -5.466794 -2.260239 0.436009 12 7 0 -3.373513 -0.940608 -1.816659 13 7 0 -5.500360 -1.830891 -1.990611 14 7 0 -5.117200 0.369630 -2.542574 15 8 0 -5.917915 -4.559338 1.121101 16 8 0 -3.721954 -3.797110 1.199686 17 8 0 -5.252339 -3.151748 2.699973 18 8 0 -7.442828 -3.692554 -1.276077 19 8 0 -4.018911 -6.213493 -1.543166 20 8 0 -1.642955 -2.541591 -1.834161 21 8 0 -4.795130 -1.135519 0.633804 22 8 0 -4.862432 -7.684506 0.679104 23 1 0 -3.957184 -6.151497 1.740997 24 1 0 -2.919621 -6.967660 0.552598 25 1 0 -5.838476 -4.514292 -2.244445 26 1 0 -6.420209 -5.966936 -0.233798 27 1 0 -2.370165 -4.542878 -0.103892 28 1 0 -3.630567 -3.717356 -2.152781 29 1 0 -2.551022 -1.802556 -0.139568 30 1 0 -6.571917 -2.195661 0.549297 31 1 0 -2.929373 -0.062259 -1.609415 32 1 0 -6.469197 -1.695444 -2.220542 33 1 0 -6.096521 0.567306 -2.580635 34 1 0 -4.465748 1.042168 -2.895657 35 1 0 -7.988669 -4.442228 -1.515161 36 1 0 -4.025808 -5.582553 -2.260730 37 1 0 -0.900391 -1.979059 -1.611461 38 1 0 -4.658617 -8.317776 1.365308 39 1 0 -4.415146 -2.824447 3.030710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.366832 0.000000 3 C 6.511473 3.428434 0.000000 4 C 2.377715 2.450969 4.351522 0.000000 5 C 3.659050 2.890010 3.887721 1.524129 0.000000 6 C 4.828142 2.367239 2.533145 2.461114 1.533865 7 C 5.109891 2.827658 1.522486 2.969840 2.533958 8 C 4.215018 2.363040 2.515214 2.480362 2.908244 9 C 2.779447 2.857418 3.867827 1.525192 2.464066 10 C 2.461229 3.663378 5.045171 2.549106 3.846682 11 C 3.019159 1.555922 4.631342 1.580920 2.572994 12 N 1.340930 4.396185 6.261557 2.785013 4.191577 13 N 1.311401 3.749156 5.738378 1.447013 2.442153 14 N 1.339006 5.462835 7.819175 3.574550 4.737248 15 O 5.089526 1.414389 2.880346 2.812565 2.438552 16 O 4.546175 1.413664 2.866184 2.831697 3.428086 17 O 5.364716 1.375942 4.187052 3.719742 4.159051 18 O 4.073699 3.552969 4.998298 2.384631 1.413189 19 O 5.467907 4.154000 2.337495 3.606795 2.977872 20 O 3.503196 4.783762 5.350360 3.690127 4.738925 21 O 2.749468 2.440652 5.552820 2.417421 3.740655 22 O 7.411741 4.299615 1.410794 5.126755 4.267676 23 H 6.612366 2.953556 1.090035 4.474348 4.222495 24 H 6.926330 4.211611 1.096318 4.964962 4.650203 25 H 3.880864 3.841386 4.129612 2.156713 1.095966 26 H 5.748806 3.272762 2.750400 3.420338 2.169320 27 H 4.816699 3.273416 2.742324 3.437010 3.919827 28 H 3.087812 3.816415 4.122156 2.143575 2.637170 29 H 3.054203 3.372047 5.093602 3.003154 4.357660 30 H 3.532818 2.110453 5.153089 2.162185 2.666689 31 H 1.965122 4.993639 7.045033 3.666652 5.127524 32 H 1.999368 4.226102 6.286887 2.089502 2.604561 33 H 2.037719 5.720053 8.213471 3.867456 4.837646 34 H 2.032691 6.220100 8.505213 4.398134 5.621672 35 H 4.945132 4.213383 5.129039 3.225715 1.951185 36 H 4.816329 4.340261 3.192660 3.230765 2.732892 37 H 3.983831 5.338494 6.032328 4.454423 5.608952 38 H 8.263239 4.890179 1.941066 5.981201 5.181617 39 H 5.511691 1.896899 4.450386 4.119315 4.779892 6 7 8 9 10 6 C 0.000000 7 C 1.546941 0.000000 8 C 2.452105 1.544681 0.000000 9 C 2.883820 2.522762 1.528973 0.000000 10 C 4.334023 3.884901 2.537321 1.519872 0.000000 11 C 2.931218 3.604518 2.933044 2.543395 3.114138 12 N 5.073940 4.966079 3.783421 2.448624 1.448220 13 N 3.758901 4.290916 3.742619 2.400151 2.840050 14 N 6.005191 6.414471 5.541992 4.118451 3.656569 15 O 1.419941 2.399426 2.775733 3.394346 4.583505 16 O 2.780395 2.399680 1.418726 2.421865 3.052208 17 O 3.515845 3.984060 3.526871 4.141263 4.694423 18 O 2.469661 3.810577 4.224810 3.704040 4.913527 19 O 2.464539 1.415627 2.465556 2.980988 4.312377 20 O 5.120690 4.306754 3.059670 2.341015 1.409662 21 O 4.169557 4.573841 3.527341 2.972700 2.850981 22 O 2.850969 2.391918 3.746719 4.909829 6.235479 23 H 2.821471 2.146252 2.652208 4.097255 5.119466 24 H 3.460268 2.121793 2.784980 4.165098 5.165669 25 H 2.155789 2.708867 3.233423 2.649979 4.034192 26 H 1.087816 2.175194 3.418997 3.898696 5.382248 27 H 3.427106 2.183956 1.089750 2.166474 2.699380 28 H 3.216309 2.706083 2.152342 1.095186 2.076240 29 H 4.602856 4.160123 2.656668 2.160623 1.089486 30 H 3.116754 4.177293 3.836377 3.458483 4.144405 31 H 5.959526 5.831513 4.536529 3.342516 2.086599 32 H 4.047438 4.855734 4.534816 3.301960 3.842756 33 H 6.178408 6.804987 6.086495 4.706679 4.471391 34 H 6.850750 7.116473 6.127304 4.697632 3.954999 35 H 2.694842 4.064642 4.773472 4.398067 5.708000 36 H 2.745434 1.974091 2.584052 2.575054 3.857540 37 H 5.949019 5.110961 3.761697 3.172913 1.953708 38 H 3.719186 3.226066 4.439000 5.717949 6.968143 39 H 4.158803 4.329019 3.593831 4.267124 4.550419 11 12 13 14 15 11 C 0.000000 12 N 3.346306 0.000000 13 N 2.464539 2.312215 0.000000 14 N 3.988783 2.298722 2.300819 0.000000 15 O 2.441049 5.310331 4.159511 6.193415 0.000000 16 O 2.447375 4.168855 4.148101 5.771737 2.325814 17 O 2.442604 5.368342 4.879320 6.316856 2.217462 18 O 2.981187 4.942141 2.783798 4.849114 2.970377 19 O 4.652066 5.319272 4.647806 6.748523 3.666164 20 O 4.455847 2.357601 3.925448 4.587748 5.574958 21 O 1.324858 2.839675 2.805075 3.529672 3.636020 22 O 5.463243 7.343423 6.465225 8.678319 3.328074 23 H 4.373077 6.336477 5.913876 7.887948 2.600712 24 H 5.353644 6.491899 6.286058 8.261070 3.887541 25 H 3.521894 4.362368 2.716504 4.945889 3.366785 26 H 3.885518 6.087017 4.586871 6.868796 2.017271 27 H 3.884719 4.112983 4.551121 6.134013 3.753319 28 H 3.492385 2.808805 2.661048 4.366403 4.081567 29 H 3.007073 2.057201 3.482206 4.132566 4.530464 30 H 1.112790 4.171653 2.780724 4.272773 2.518263 31 H 3.931079 1.005837 3.143778 2.417416 6.050688 32 H 2.895007 3.211878 1.004918 2.489204 4.435356 33 H 4.182309 3.205033 2.540646 0.999797 6.325917 34 H 4.796663 2.507711 3.184964 1.000681 7.044147 35 H 3.863676 5.801026 3.638244 5.696920 3.354343 36 H 4.515154 4.708538 4.040078 6.057974 4.007969 37 H 5.012309 2.690134 4.617946 4.915770 6.268994 38 H 6.181465 8.136277 7.351898 9.536921 3.971312 39 H 2.856006 5.303851 5.232448 6.461928 2.985761 16 17 18 19 20 16 O 0.000000 17 O 2.238176 0.000000 18 O 4.470485 4.571617 0.000000 19 O 3.667469 5.375858 4.260244 0.000000 20 O 3.886231 5.827376 5.939251 4.383231 0.000000 21 O 2.925064 2.922888 4.146851 5.579205 4.243123 22 O 4.084549 4.978135 5.139733 2.795333 6.567428 23 H 2.427238 3.405224 5.224830 3.285328 5.582905 24 H 3.333894 4.961248 5.876204 2.483834 5.188120 25 H 4.105612 5.162107 2.046200 2.586483 4.654275 26 H 3.747479 4.230392 2.702759 2.746173 6.092315 27 H 2.020598 4.254859 5.275318 2.753330 2.743687 28 H 3.354660 5.147744 3.911848 2.598680 2.331211 29 H 2.672626 4.144928 5.365959 4.856043 2.059709 30 H 3.333157 2.698295 2.516181 5.199924 5.485909 31 H 4.740079 5.788950 5.801847 6.247332 2.802225 32 H 4.864391 5.273806 2.414212 5.184159 4.915065 33 H 6.243198 6.513742 4.654119 7.167429 5.482400 34 H 6.383077 7.036955 5.822683 7.394153 4.683829 35 H 5.098179 5.188467 0.957661 4.347084 6.631912 36 H 3.905715 5.658778 4.027116 0.955527 3.886823 37 H 4.378251 6.237237 6.771413 5.259303 0.957831 38 H 4.619652 5.368582 6.010110 3.646430 7.259141 39 H 2.186147 0.957813 5.335624 5.706398 5.606427 21 22 23 24 25 21 O 0.000000 22 O 6.549489 0.000000 23 H 5.204619 2.072971 0.000000 24 H 6.126826 2.074701 1.776219 0.000000 25 H 4.559494 4.421544 4.701430 4.728866 0.000000 26 H 5.170706 2.492008 3.162336 3.724779 2.547801 27 H 4.246733 4.085866 2.917173 2.571468 4.075778 28 H 3.973304 5.027458 4.603610 4.288239 2.349121 29 H 2.465576 6.372611 4.942378 5.224295 4.753038 30 H 2.070752 5.750357 4.889337 6.009264 3.703914 31 H 3.108853 8.189791 7.025701 7.235949 5.356000 32 H 3.356085 6.845327 6.469962 6.934411 2.888647 33 H 3.863399 8.957749 8.270162 8.757029 5.099240 34 H 4.160277 9.438808 8.573564 8.856541 5.760443 35 H 5.074550 5.010042 5.456833 6.028986 2.271646 36 H 5.361556 3.709551 4.042552 3.325205 2.104094 37 H 4.574032 7.314136 6.163782 5.800568 5.586838 38 H 7.220702 0.955745 2.307795 2.346789 5.374837 39 H 2.956692 5.417591 3.597548 5.054093 5.719153 26 27 28 29 30 26 H 0.000000 27 H 4.295075 0.000000 28 H 4.065120 2.543235 0.000000 29 H 5.685204 2.746516 2.980755 0.000000 30 H 3.854708 4.857036 4.274145 4.098373 0.000000 31 H 6.995961 4.759754 3.761204 2.309162 4.741262 32 H 4.711178 5.421268 3.485762 4.437794 2.816518 33 H 6.950449 6.792199 4.962088 4.913819 4.201959 34 H 7.748093 6.586210 4.889014 4.399392 5.175634 35 H 2.535092 5.793910 4.463748 6.199042 3.363961 36 H 3.160595 2.911018 1.909666 4.578503 5.084285 37 H 6.947627 3.317555 3.281550 2.218605 6.073056 38 H 3.344666 4.652463 5.881980 7.011041 6.465824 39 H 4.955051 4.118334 5.318028 3.817052 3.347304 31 32 33 34 35 31 H 0.000000 32 H 3.946026 0.000000 33 H 3.372010 2.321334 0.000000 34 H 2.287930 3.458917 1.727470 0.000000 35 H 6.692495 3.217325 5.459935 6.662983 0.000000 36 H 5.665688 4.591446 6.496996 6.669602 4.190523 37 H 2.791217 5.609191 5.867115 4.846519 7.504676 38 H 8.943870 7.745437 9.827650 10.285989 5.865681 39 H 5.600711 5.750602 6.768915 7.076376 6.004351 36 37 38 39 36 H 0.000000 37 H 4.814037 0.000000 38 H 4.585853 7.947626 0.000000 39 H 5.979805 5.883701 5.745390 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.078455 0.060374 0.544042 2 6 0 0.740783 1.050342 -1.327481 3 6 0 3.308217 -0.941523 -0.234358 4 6 0 -0.735720 0.466697 0.539749 5 6 0 0.352166 0.864656 1.530255 6 6 0 1.698151 0.711382 0.810830 7 6 0 1.962570 -0.771189 0.457150 8 6 0 0.817122 -1.162659 -0.502402 9 6 0 -0.535406 -1.004982 0.192987 10 6 0 -1.679208 -1.604311 -0.608596 11 6 0 -0.684516 1.341956 -0.775775 12 7 0 -2.952296 -1.049782 -0.197395 13 7 0 -2.044561 0.602186 1.141767 14 7 0 -4.304594 0.571708 0.711549 15 8 0 1.724040 1.458590 -0.396334 16 8 0 0.889776 -0.319948 -1.641411 17 8 0 1.018590 1.751992 -2.478014 18 8 0 0.091428 2.179384 1.978150 19 8 0 2.022539 -1.599527 1.603562 20 8 0 -1.630781 -2.993932 -0.376739 21 8 0 -1.684455 1.068461 -1.600742 22 8 0 4.319912 -0.383561 0.575266 23 1 0 3.274648 -0.462913 -1.213123 24 1 0 3.464617 -2.017459 -0.375119 25 1 0 0.330722 0.190195 2.393842 26 1 0 2.506466 1.097945 1.427708 27 1 0 0.945124 -2.183363 -0.862029 28 1 0 -0.530932 -1.586346 1.121119 29 1 0 -1.557858 -1.392876 -1.670457 30 1 0 -0.612849 2.396469 -0.427684 31 1 0 -3.705882 -1.171779 -0.852324 32 1 0 -2.185410 1.426970 1.698321 33 1 0 -4.424728 1.489314 1.089915 34 1 0 -5.110327 0.013319 0.510652 35 1 0 0.722617 2.411920 2.659796 36 1 0 1.159859 -1.703346 2.001098 37 1 0 -2.112801 -3.453838 -1.064913 38 1 0 5.156973 -0.469507 0.122065 39 1 0 0.787304 1.190388 -3.218631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4975502 0.2608264 0.2450530 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2260.4982935654 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2260.4592926633 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53532 LenP2D= 111373. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.91D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999478 0.031014 -0.007240 -0.005344 Ang= 3.70 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17482188. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2412 2112. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2396 2386. Error on total polarization charges = 0.00874 SCF Done: E(RwB97XD) = -1195.55995408 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53532 LenP2D= 111373. 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 0.006653883 0.014398982 0.003620790 2 6 -0.002537424 0.002706688 -0.000111462 3 6 0.002644513 0.001623852 0.001120963 4 6 0.000800989 -0.001863369 0.001293323 5 6 -0.000906931 0.000238647 -0.000124022 6 6 0.000638459 0.000803711 0.001369923 7 6 -0.001139401 -0.001491284 -0.001092872 8 6 0.001019465 0.000209203 0.001911791 9 6 0.000412716 -0.001345494 -0.002688440 10 6 0.005600242 -0.004224718 0.006160194 11 6 -0.000573091 -0.007237919 -0.001509467 12 7 -0.003432958 0.004025515 -0.009234721 13 7 -0.006710731 -0.008383346 0.001186501 14 7 0.004048381 -0.007169952 -0.000289729 15 8 0.000966919 0.000976761 0.000546496 16 8 0.001291844 -0.001090478 -0.000421488 17 8 -0.000188453 -0.003699993 -0.000528056 18 8 0.000752712 -0.000006481 0.001427590 19 8 -0.000023234 0.000656150 0.000920597 20 8 -0.000549560 0.002065849 -0.001587790 21 8 -0.000986323 0.002108909 0.002050557 22 8 -0.001104154 -0.001473368 -0.000984934 23 1 -0.000492564 -0.000549681 -0.000300039 24 1 -0.000588530 0.000170507 0.000048017 25 1 -0.000010153 -0.000125293 -0.000075525 26 1 -0.000083361 -0.000078512 -0.000526064 27 1 -0.000278175 -0.000396039 -0.000277714 28 1 -0.000492440 0.000260818 0.000195127 29 1 -0.002480498 -0.000129334 0.000021871 30 1 0.001043363 0.001595073 0.000306990 31 1 0.002457512 -0.001250130 0.000250578 32 1 -0.002461994 0.001568499 -0.000606854 33 1 -0.001784407 0.001067194 -0.001855307 34 1 -0.000638084 0.003044715 0.000134370 35 1 0.000586703 0.000067370 -0.000135267 36 1 -0.000307004 0.000285335 -0.000419988 37 1 -0.000711733 -0.000368321 0.000778507 38 1 0.000065870 0.000401847 0.000382177 39 1 -0.000502368 0.002608088 -0.000956622 ------------------------------------------------------------------- Cartesian Forces: Max 0.014398982 RMS 0.002708033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013082273 RMS 0.001209035 Search for a local minimum. Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.12D-03 DEPred=-4.01D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 4.5133D+00 3.7661D+00 Trust test= 1.03D+00 RLast= 1.26D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00526 0.00790 0.00886 0.00903 Eigenvalues --- 0.01099 0.01160 0.01262 0.01290 0.01358 Eigenvalues --- 0.01442 0.01656 0.01661 0.01968 0.02224 Eigenvalues --- 0.02291 0.02968 0.03075 0.03403 0.03633 Eigenvalues --- 0.04164 0.04249 0.04465 0.04780 0.04945 Eigenvalues --- 0.05096 0.05189 0.05308 0.05506 0.05519 Eigenvalues --- 0.05949 0.05994 0.06133 0.06168 0.06317 Eigenvalues --- 0.06492 0.06624 0.06819 0.06934 0.07300 Eigenvalues --- 0.07542 0.07658 0.08347 0.08540 0.09308 Eigenvalues --- 0.09914 0.10310 0.10896 0.11047 0.11579 Eigenvalues --- 0.12224 0.12887 0.13379 0.13695 0.13908 Eigenvalues --- 0.15155 0.15455 0.15973 0.15993 0.16000 Eigenvalues --- 0.16004 0.16037 0.16269 0.16441 0.16786 Eigenvalues --- 0.18722 0.20826 0.21997 0.22833 0.23848 Eigenvalues --- 0.24978 0.25138 0.25662 0.26199 0.26688 Eigenvalues --- 0.28456 0.29882 0.30591 0.31945 0.32496 Eigenvalues --- 0.32978 0.34827 0.35274 0.36478 0.36986 Eigenvalues --- 0.37222 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37279 0.37356 0.37620 0.39356 0.39538 Eigenvalues --- 0.40432 0.41038 0.45167 0.46466 0.47669 Eigenvalues --- 0.47691 0.48002 0.48706 0.53111 0.54517 Eigenvalues --- 0.55472 0.55473 0.55477 0.55552 0.55752 Eigenvalues --- 0.64443 RFO step: Lambda=-2.86982711D-03 EMin= 3.19883657D-03 Quartic linear search produced a step of 0.00341. Iteration 1 RMS(Cart)= 0.03096035 RMS(Int)= 0.00098143 Iteration 2 RMS(Cart)= 0.00107244 RMS(Int)= 0.00023864 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00023863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53399 -0.00073 -0.00008 -0.00204 -0.00213 2.53186 R2 2.47819 0.01308 -0.00001 0.02134 0.02149 2.49968 R3 2.53035 -0.00256 0.00005 -0.00720 -0.00715 2.52320 R4 2.94027 -0.00205 -0.00003 -0.00947 -0.00945 2.93082 R5 2.67281 -0.00191 -0.00000 -0.00527 -0.00527 2.66754 R6 2.67144 0.00200 -0.00000 0.00312 0.00310 2.67454 R7 2.60015 -0.00159 0.00001 -0.00376 -0.00376 2.59640 R8 2.87708 0.00019 0.00001 0.00011 0.00011 2.87719 R9 2.66601 0.00152 0.00000 0.00448 0.00448 2.67049 R10 2.05987 -0.00050 -0.00000 -0.00079 -0.00080 2.05907 R11 2.07174 -0.00061 -0.00000 -0.00082 -0.00082 2.07092 R12 2.88019 -0.00047 -0.00000 -0.00081 -0.00081 2.87937 R13 2.88219 0.00087 -0.00002 0.00371 0.00361 2.88581 R14 2.98750 -0.00022 -0.00002 -0.00685 -0.00685 2.98066 R15 2.73446 0.00368 -0.00004 0.01047 0.01068 2.74514 R16 2.89858 -0.00003 -0.00000 0.00256 0.00255 2.90114 R17 2.67054 -0.00128 0.00003 -0.00390 -0.00387 2.66667 R18 2.07107 0.00011 -0.00001 0.00079 0.00078 2.07185 R19 2.92329 -0.00060 0.00001 -0.00243 -0.00235 2.92094 R20 2.68330 -0.00097 0.00001 -0.00298 -0.00296 2.68034 R21 2.05567 0.00014 -0.00001 0.00086 0.00085 2.05653 R22 2.91902 0.00023 0.00002 0.00256 0.00257 2.92160 R23 2.67515 -0.00092 0.00001 -0.00130 -0.00129 2.67385 R24 2.88934 0.00118 -0.00001 0.00187 0.00181 2.89115 R25 2.68100 0.00010 -0.00001 -0.00223 -0.00227 2.67874 R26 2.05933 -0.00018 0.00000 0.00090 0.00091 2.06024 R27 2.87214 0.00174 0.00000 0.00193 0.00180 2.87394 R28 2.06960 -0.00034 -0.00000 0.00037 0.00037 2.06997 R29 2.73674 0.00593 -0.00008 0.01168 0.01139 2.74813 R30 2.66388 -0.00118 0.00004 -0.00333 -0.00329 2.66058 R31 2.05883 -0.00058 0.00001 -0.00006 -0.00005 2.05878 R32 2.50362 0.00160 0.00002 0.00355 0.00357 2.50719 R33 2.10287 -0.00091 0.00000 -0.00179 -0.00178 2.10108 R34 1.90076 0.00004 -0.00003 0.00068 0.00065 1.90141 R35 1.89902 0.00272 -0.00001 0.00613 0.00612 1.90514 R36 1.88934 0.00203 -0.00002 0.00483 0.00481 1.89415 R37 1.89101 0.00159 -0.00001 0.00420 0.00419 1.89521 R38 1.81000 0.00012 0.00000 0.00023 0.00024 1.81024 R39 1.80972 -0.00035 0.00000 -0.00069 -0.00068 1.80903 R40 1.80568 0.00050 0.00000 0.00030 0.00030 1.80599 R41 1.81004 -0.00059 0.00000 -0.00102 -0.00102 1.80902 R42 1.80610 0.00002 0.00000 -0.00018 -0.00018 1.80591 A1 2.11753 -0.00161 -0.00005 -0.00254 -0.00330 2.11423 A2 2.06176 0.00141 0.00004 0.00339 0.00315 2.06491 A3 2.10266 0.00013 0.00001 -0.00328 -0.00350 2.09917 A4 1.92760 0.00031 0.00001 0.00354 0.00358 1.93119 A5 1.93581 0.00016 -0.00002 -0.00049 -0.00054 1.93526 A6 1.96695 -0.00025 0.00001 0.00000 0.00001 1.96696 A7 1.93126 -0.00012 0.00001 -0.00224 -0.00224 1.92902 A8 1.83687 -0.00068 0.00000 -0.00550 -0.00549 1.83137 A9 1.86223 0.00054 -0.00001 0.00441 0.00440 1.86663 A10 1.90595 -0.00049 0.00002 -0.00253 -0.00251 1.90344 A11 1.90868 0.00029 0.00001 0.00183 0.00183 1.91051 A12 1.86942 0.00021 -0.00002 0.00128 0.00126 1.87068 A13 1.94306 -0.00007 -0.00001 -0.00186 -0.00187 1.94120 A14 1.93855 0.00001 -0.00003 -0.00193 -0.00196 1.93659 A15 1.89655 0.00007 0.00002 0.00341 0.00343 1.89998 A16 1.88174 0.00011 0.00003 -0.00038 -0.00035 1.88138 A17 1.95315 -0.00125 0.00004 -0.01489 -0.01482 1.93833 A18 1.92921 0.00058 0.00003 0.00530 0.00531 1.93453 A19 1.91853 0.00059 -0.00005 0.00694 0.00681 1.92534 A20 1.87941 -0.00057 -0.00002 0.00262 0.00262 1.88203 A21 1.90039 0.00055 -0.00002 0.00113 0.00109 1.90147 A22 1.87071 0.00031 -0.00001 0.00253 0.00249 1.87320 A23 1.89356 -0.00003 -0.00000 -0.00501 -0.00500 1.88857 A24 1.91499 -0.00018 0.00002 0.00326 0.00326 1.91825 A25 1.98616 -0.00045 -0.00000 -0.00636 -0.00636 1.97980 A26 1.90208 -0.00011 0.00001 0.00150 0.00150 1.90358 A27 1.89566 0.00045 -0.00001 0.00429 0.00429 1.89995 A28 1.93157 0.00016 -0.00000 0.00320 0.00319 1.93476 A29 1.94138 -0.00037 0.00000 -0.00004 -0.00006 1.94132 A30 1.92897 -0.00010 0.00001 -0.00331 -0.00330 1.92567 A31 1.88267 0.00032 -0.00001 0.00003 0.00003 1.88270 A32 1.92113 -0.00010 0.00001 -0.00089 -0.00086 1.92027 A33 1.85621 0.00010 -0.00000 0.00096 0.00096 1.85718 A34 1.94136 -0.00003 0.00000 0.00170 0.00172 1.94308 A35 1.92294 -0.00010 -0.00000 -0.00038 -0.00037 1.92257 A36 1.83891 0.00028 0.00000 0.00143 0.00142 1.84033 A37 1.83191 0.00006 -0.00000 -0.00204 -0.00208 1.82983 A38 1.96371 -0.00002 -0.00001 0.00014 0.00014 1.96385 A39 1.96729 -0.00020 0.00001 -0.00081 -0.00078 1.96650 A40 1.92550 -0.00008 0.00002 -0.00582 -0.00584 1.91965 A41 1.88621 -0.00016 -0.00001 0.00387 0.00387 1.89008 A42 1.93400 -0.00016 0.00000 -0.00279 -0.00276 1.93124 A43 1.92750 0.00024 0.00001 0.00332 0.00330 1.93080 A44 1.92900 -0.00013 -0.00001 -0.00020 -0.00020 1.92880 A45 1.86022 0.00031 -0.00001 0.00204 0.00202 1.86224 A46 1.89557 -0.00058 -0.00001 -0.00078 -0.00075 1.89481 A47 1.98402 0.00092 0.00003 0.00009 -0.00014 1.98387 A48 1.89660 -0.00003 0.00001 0.00179 0.00182 1.89842 A49 1.96621 -0.00045 -0.00000 -0.00156 -0.00140 1.96481 A50 1.90400 0.00042 -0.00001 -0.00183 -0.00186 1.90214 A51 1.81389 -0.00024 -0.00002 0.00245 0.00248 1.81637 A52 1.93994 0.00172 -0.00004 -0.00006 -0.00081 1.93914 A53 1.85056 0.00027 0.00001 0.00363 0.00381 1.85437 A54 1.93230 -0.00088 0.00000 -0.00532 -0.00514 1.92716 A55 1.94009 -0.00247 0.00004 -0.01463 -0.01432 1.92577 A56 1.87584 0.00019 0.00006 0.00764 0.00788 1.88373 A57 1.92601 0.00116 -0.00008 0.00849 0.00832 1.93433 A58 1.79360 0.00061 0.00002 0.00751 0.00749 1.80109 A59 2.01740 -0.00084 -0.00001 -0.00089 -0.00096 2.01644 A60 1.80239 0.00031 0.00002 0.00434 0.00435 1.80674 A61 1.95996 0.00108 -0.00008 0.00411 0.00405 1.96401 A62 1.84049 0.00017 0.00002 0.00318 0.00314 1.84363 A63 2.02530 -0.00114 0.00003 -0.01553 -0.01549 2.00980 A64 2.16121 -0.00083 0.00006 -0.00699 -0.00760 2.15362 A65 1.97138 0.00196 0.00013 0.02131 0.02169 1.99307 A66 2.01229 -0.00146 0.00015 -0.01072 -0.01024 2.00205 A67 2.07692 0.00042 -0.00013 0.00363 0.00308 2.08000 A68 2.07262 -0.00083 -0.00013 -0.02318 -0.02359 2.04903 A69 2.01977 0.00083 -0.00013 -0.00147 -0.00224 2.01754 A70 2.10349 0.00014 -0.00004 -0.00303 -0.00498 2.09851 A71 2.09337 0.00218 0.00006 0.01316 0.01130 2.10467 A72 2.08445 -0.00232 0.00005 -0.01669 -0.01859 2.06586 A73 1.97700 0.00025 0.00001 -0.00263 -0.00267 1.97433 A74 1.97369 -0.00053 -0.00001 -0.00105 -0.00106 1.97263 A75 1.87424 -0.00065 0.00000 -0.00425 -0.00425 1.86999 A76 1.90698 -0.00082 0.00003 -0.00499 -0.00496 1.90201 A77 1.94148 0.00000 0.00001 0.00124 0.00124 1.94272 A78 1.91545 -0.00123 0.00004 -0.00693 -0.00689 1.90855 A79 1.89692 -0.00071 0.00001 -0.00478 -0.00477 1.89215 D1 -0.20424 -0.00051 -0.00095 -0.07107 -0.07186 -0.27610 D2 -2.77674 0.00048 -0.00153 -0.07537 -0.07683 -2.85357 D3 2.99051 0.00090 -0.00070 -0.01888 -0.01934 2.97117 D4 0.41801 0.00188 -0.00128 -0.02317 -0.02431 0.39370 D5 0.52981 -0.00030 0.00097 0.01717 0.01810 0.54791 D6 -3.12702 0.00083 -0.00062 -0.02728 -0.02762 3.12854 D7 -2.66617 -0.00170 0.00071 -0.03604 -0.03525 -2.70142 D8 -0.03982 -0.00056 -0.00088 -0.08049 -0.08096 -0.12079 D9 -2.91906 -0.00180 -0.00053 -0.15973 -0.16016 -3.07922 D10 0.28874 -0.00179 0.00046 -0.04378 -0.04352 0.24522 D11 0.27522 -0.00036 -0.00028 -0.10802 -0.10811 0.16710 D12 -2.80016 -0.00035 0.00070 0.00793 0.00853 -2.79164 D13 -1.06511 -0.00035 0.00004 -0.00468 -0.00461 -1.06971 D14 3.07705 -0.00165 0.00013 -0.01467 -0.01451 3.06253 D15 0.84635 0.00014 0.00008 0.00263 0.00274 0.84909 D16 1.08257 -0.00017 0.00004 -0.00541 -0.00534 1.07724 D17 -1.05846 -0.00148 0.00013 -0.01539 -0.01524 -1.07370 D18 2.99403 0.00031 0.00008 0.00190 0.00201 2.99604 D19 -3.11400 0.00046 0.00002 -0.00012 -0.00008 -3.11408 D20 1.02816 -0.00085 0.00011 -0.01010 -0.00999 1.01817 D21 -1.20254 0.00094 0.00006 0.00719 0.00726 -1.19528 D22 1.14245 -0.00014 -0.00001 -0.01011 -0.01014 1.13231 D23 -1.00787 -0.00048 0.00000 -0.01039 -0.01038 -1.01825 D24 -3.01320 -0.00068 0.00001 -0.01151 -0.01149 -3.02470 D25 -1.13825 -0.00019 0.00001 -0.00095 -0.00095 -1.13920 D26 1.00732 0.00023 0.00002 0.00166 0.00168 1.00900 D27 2.99667 -0.00033 0.00002 -0.00353 -0.00351 2.99316 D28 -1.62485 0.00141 0.00047 0.07656 0.07705 -1.54780 D29 2.55653 0.00161 0.00045 0.07579 0.07621 2.63274 D30 0.50388 0.00182 0.00044 0.07894 0.07939 0.58326 D31 0.95731 0.00021 -0.00020 0.01034 0.01016 0.96747 D32 2.98129 0.00020 -0.00020 0.00862 0.00840 2.98969 D33 -1.17530 0.00007 -0.00019 0.00830 0.00811 -1.16719 D34 -1.17282 0.00042 -0.00021 0.01308 0.01289 -1.15992 D35 0.85116 0.00041 -0.00021 0.01136 0.01113 0.86230 D36 2.97777 0.00028 -0.00020 0.01104 0.01084 2.98861 D37 3.05812 0.00007 -0.00023 0.00735 0.00714 3.06526 D38 -1.20108 0.00006 -0.00023 0.00563 0.00538 -1.19570 D39 0.92552 -0.00007 -0.00022 0.00531 0.00509 0.93061 D40 -3.11051 0.00022 0.00024 0.02301 0.02325 -3.08725 D41 -1.00123 0.00021 0.00026 0.02243 0.02269 -0.97854 D42 1.11479 0.00026 0.00027 0.02417 0.02443 1.13922 D43 1.10477 -0.00004 0.00001 -0.00855 -0.00858 1.09618 D44 -3.02669 -0.00041 -0.00001 -0.01766 -0.01770 -3.04438 D45 -0.95817 0.00001 -0.00001 -0.01356 -0.01360 -0.97177 D46 -1.00707 -0.00008 0.00003 -0.00774 -0.00771 -1.01479 D47 1.14466 -0.00045 0.00002 -0.01685 -0.01683 1.12783 D48 -3.07001 -0.00003 0.00002 -0.01275 -0.01273 -3.08274 D49 -3.12843 -0.00033 0.00002 -0.00268 -0.00265 -3.13108 D50 -0.97669 -0.00071 0.00000 -0.01179 -0.01176 -0.98846 D51 1.09182 -0.00028 -0.00000 -0.00769 -0.00767 1.08415 D52 -1.10340 0.00011 0.00001 -0.00263 -0.00260 -1.10600 D53 2.97618 0.00048 0.00000 -0.00001 -0.00006 2.97612 D54 0.96581 0.00027 -0.00000 -0.00424 -0.00423 0.96158 D55 1.02994 -0.00099 0.00004 -0.01689 -0.01686 1.01307 D56 -1.17367 -0.00062 0.00003 -0.01427 -0.01432 -1.18799 D57 3.09914 -0.00083 0.00003 -0.01851 -0.01849 3.08066 D58 3.09784 -0.00033 -0.00003 -0.01012 -0.01015 3.08769 D59 0.89423 0.00004 -0.00004 -0.00750 -0.00761 0.88662 D60 -1.11614 -0.00017 -0.00004 -0.01174 -0.01178 -1.12791 D61 1.04145 0.00002 -0.00004 0.00593 0.00589 1.04734 D62 -3.06254 0.00001 -0.00008 0.01209 0.01201 -3.05053 D63 -0.84117 -0.00059 -0.00008 -0.00256 -0.00266 -0.84383 D64 -1.04894 0.00030 -0.00006 0.01140 0.01140 -1.03754 D65 1.13025 0.00028 -0.00010 0.01756 0.01752 1.14777 D66 -2.93156 -0.00032 -0.00010 0.00291 0.00285 -2.92872 D67 -3.10386 0.00032 0.00001 0.00356 0.00360 -3.10026 D68 -0.92467 0.00031 -0.00003 0.00972 0.00972 -0.91495 D69 1.29670 -0.00029 -0.00003 -0.00492 -0.00495 1.29175 D70 -2.90776 0.00074 -0.00049 0.01661 0.01617 -2.89160 D71 0.73393 0.00011 0.00105 0.06607 0.06726 0.80120 D72 -0.85634 0.00086 -0.00046 0.02063 0.02027 -0.83607 D73 2.78536 0.00023 0.00108 0.07009 0.07137 2.85673 D74 1.22318 0.00155 -0.00054 0.03104 0.03053 1.25372 D75 -1.41830 0.00093 0.00100 0.08050 0.08163 -1.33667 D76 -1.13033 0.00011 0.00000 0.00679 0.00682 -1.12351 D77 0.96225 0.00037 -0.00002 0.00893 0.00894 0.97119 D78 3.02003 0.00020 -0.00002 0.00800 0.00800 3.02803 D79 3.05933 0.00021 0.00002 0.01521 0.01523 3.07456 D80 -1.13128 0.00047 -0.00000 0.01735 0.01735 -1.11393 D81 0.92650 0.00030 -0.00000 0.01641 0.01641 0.94291 D82 0.94099 0.00002 0.00002 0.01289 0.01292 0.95391 D83 3.03356 0.00028 0.00000 0.01503 0.01504 3.04861 D84 -1.19184 0.00010 0.00000 0.01410 0.01410 -1.17774 D85 3.05329 -0.00013 -0.00013 -0.01114 -0.01128 3.04201 D86 -1.14932 -0.00004 -0.00015 -0.01541 -0.01554 -1.16486 D87 0.97259 -0.00016 -0.00014 -0.01463 -0.01477 0.95782 D88 -3.12283 -0.00013 -0.00001 0.00074 0.00073 -3.12210 D89 1.08110 -0.00003 -0.00001 0.00151 0.00151 1.08262 D90 -1.06425 0.00019 -0.00001 0.00379 0.00378 -1.06046 D91 1.03293 0.00002 -0.00000 -0.00119 -0.00118 1.03175 D92 -1.04633 0.00012 -0.00000 -0.00042 -0.00039 -1.04672 D93 3.09151 0.00034 -0.00000 0.00186 0.00187 3.09339 D94 -0.98542 -0.00022 0.00001 -0.00189 -0.00188 -0.98730 D95 -3.06468 -0.00012 0.00001 -0.00111 -0.00110 -3.06577 D96 1.07316 0.00010 0.00000 0.00116 0.00117 1.07433 D97 -1.06414 0.00033 -0.00001 0.00743 0.00742 -1.05673 D98 1.05721 0.00051 -0.00001 0.01138 0.01135 1.06855 D99 3.11776 0.00060 -0.00001 0.01086 0.01086 3.12862 D100 3.13261 -0.00027 0.00001 -0.00971 -0.00965 3.12296 D101 -1.04164 -0.00013 0.00003 -0.00672 -0.00671 -1.04836 D102 0.99053 0.00007 0.00001 -0.00353 -0.00354 0.98699 D103 -1.05901 -0.00032 0.00002 -0.00907 -0.00901 -1.06802 D104 1.04992 -0.00018 0.00003 -0.00608 -0.00607 1.04385 D105 3.08209 0.00002 0.00001 -0.00289 -0.00290 3.07919 D106 1.08403 -0.00042 0.00001 -0.01074 -0.01069 1.07334 D107 -3.09022 -0.00028 0.00002 -0.00775 -0.00775 -3.09797 D108 -1.05805 -0.00008 0.00000 -0.00456 -0.00457 -1.06263 D109 -2.93040 -0.00011 -0.00003 -0.00836 -0.00839 -2.93879 D110 1.23466 -0.00024 -0.00003 -0.01145 -0.01150 1.22316 D111 -0.83277 -0.00017 -0.00003 -0.00835 -0.00837 -0.84114 D112 1.10494 0.00003 -0.00003 0.01074 0.01070 1.11564 D113 -2.96435 0.00045 -0.00000 0.00910 0.00891 -2.95544 D114 -0.95958 0.00015 -0.00003 0.01008 0.01000 -0.94959 D115 -0.97913 0.00013 -0.00003 0.00753 0.00753 -0.97161 D116 1.23476 0.00056 -0.00000 0.00588 0.00574 1.24049 D117 -3.04366 0.00026 -0.00004 0.00686 0.00682 -3.03684 D118 -3.03323 -0.00032 -0.00002 0.00307 0.00310 -3.03013 D119 -0.81934 0.00010 0.00001 0.00143 0.00131 -0.81803 D120 1.18543 -0.00019 -0.00002 0.00241 0.00240 1.18783 D121 -1.06061 0.00033 -0.00003 0.00576 0.00572 -1.05489 D122 1.04708 0.00027 -0.00001 0.00306 0.00299 1.05007 D123 -3.14016 0.00043 -0.00002 0.00591 0.00584 -3.13433 D124 -0.62160 -0.00141 0.00009 -0.03784 -0.03765 -0.65925 D125 -2.73204 0.00044 0.00005 -0.02233 -0.02221 -2.75425 D126 1.46194 -0.00063 0.00014 -0.03179 -0.03167 1.43028 D127 -2.78746 -0.00100 0.00008 -0.03558 -0.03539 -2.82285 D128 1.38528 0.00086 0.00004 -0.02007 -0.01994 1.36534 D129 -0.70392 -0.00022 0.00013 -0.02953 -0.02940 -0.73332 D130 1.43714 -0.00113 0.00010 -0.03409 -0.03396 1.40318 D131 -0.67330 0.00072 0.00007 -0.01858 -0.01852 -0.69182 D132 -2.76250 -0.00035 0.00016 -0.02804 -0.02797 -2.79047 D133 0.26281 0.00132 0.00038 0.07755 0.07792 0.34073 D134 2.82343 0.00131 0.00098 0.09121 0.09218 2.91561 D135 2.31974 0.00118 0.00040 0.07265 0.07305 2.39279 D136 -1.40282 0.00117 0.00099 0.08631 0.08731 -1.31551 D137 -1.85414 0.00124 0.00036 0.07921 0.07966 -1.77448 D138 0.70648 0.00123 0.00096 0.09287 0.09391 0.80039 D139 -2.80449 0.00075 0.00036 0.03660 0.03666 -2.76783 D140 1.36835 -0.00010 0.00037 0.04270 0.04335 1.41169 D141 -0.71118 0.00049 0.00032 0.03701 0.03735 -0.67383 Item Value Threshold Converged? Maximum Force 0.013082 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.211670 0.001800 NO RMS Displacement 0.030981 0.001200 NO Predicted change in Energy=-1.677009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.673092 -0.797018 -2.087066 2 6 0 -5.087185 -3.460389 1.376347 3 6 0 -3.926072 -6.629899 0.741104 4 6 0 -5.230349 -2.853551 -0.994571 5 6 0 -6.091794 -4.083970 -1.250770 6 6 0 -5.743471 -5.118755 -0.171521 7 6 0 -4.275325 -5.582694 -0.307481 8 6 0 -3.433987 -4.304839 -0.085029 9 6 0 -3.768714 -3.265225 -1.156406 10 6 0 -2.800381 -2.092521 -1.154726 11 6 0 -5.480158 -2.278158 0.452626 12 7 0 -3.362276 -0.948483 -1.854929 13 7 0 -5.510444 -1.814318 -1.970165 14 7 0 -5.101141 0.376302 -2.559196 15 8 0 -5.910924 -4.579885 1.129774 16 8 0 -3.723799 -3.800748 1.207753 17 8 0 -5.267064 -3.175048 2.708253 18 8 0 -7.445598 -3.686294 -1.230846 19 8 0 -4.014462 -6.197135 -1.555068 20 8 0 -1.636321 -2.541933 -1.806823 21 8 0 -4.828049 -1.142964 0.667903 22 8 0 -4.840618 -7.702862 0.644202 23 1 0 -3.954259 -6.175802 1.731183 24 1 0 -2.903756 -6.966356 0.534646 25 1 0 -5.860047 -4.503174 -2.236975 26 1 0 -6.412397 -5.974564 -0.238280 27 1 0 -2.369142 -4.538329 -0.098760 28 1 0 -3.637350 -3.717637 -2.145309 29 1 0 -2.578041 -1.784671 -0.133595 30 1 0 -6.584704 -2.217141 0.564235 31 1 0 -2.865664 -0.084579 -1.715471 32 1 0 -6.486561 -1.634456 -2.146862 33 1 0 -6.081065 0.539492 -2.692646 34 1 0 -4.451937 1.044540 -2.930407 35 1 0 -7.992715 -4.431758 -1.478572 36 1 0 -4.033919 -5.559783 -2.266926 37 1 0 -0.896438 -1.991234 -1.550481 38 1 0 -4.643499 -8.330983 1.336930 39 1 0 -4.455252 -2.776182 3.023708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.388650 0.000000 3 C 6.525265 3.434750 0.000000 4 C 2.394453 2.451530 4.355974 0.000000 5 C 3.676433 2.880943 3.890973 1.523699 0.000000 6 C 4.846900 2.361522 2.533649 2.464114 1.535216 7 C 5.121312 2.828175 1.522545 2.971934 2.536835 8 C 4.224729 2.362579 2.516058 2.482019 2.910614 9 C 2.788561 2.862043 3.866049 1.527103 2.464944 10 C 2.460616 3.675169 5.044715 2.551384 3.848180 11 C 3.048798 1.550922 4.629908 1.577295 2.556680 12 N 1.339801 4.441410 6.271821 2.803426 4.200780 13 N 1.322772 3.753377 5.749003 1.452667 2.450880 14 N 1.335220 5.496261 7.833238 3.591197 4.752619 15 O 5.117653 1.411600 2.879802 2.820683 2.438368 16 O 4.558440 1.415305 2.874503 2.831449 3.425193 17 O 5.385435 1.373954 4.195704 3.716936 4.144898 18 O 4.094852 3.522868 4.994042 2.378364 1.411143 19 O 5.466084 4.151350 2.338269 3.601680 2.978821 20 O 3.513579 4.783785 5.333513 3.697823 4.747454 21 O 2.780925 2.437110 5.561059 2.419043 3.732006 22 O 7.428228 4.312239 1.413164 5.133545 4.272323 23 H 6.635290 2.963596 1.089613 4.482800 4.223372 24 H 6.932867 4.215166 1.095882 4.966558 4.653971 25 H 3.894474 3.839377 4.139103 2.159015 1.096376 26 H 5.766296 3.268682 2.751449 3.421978 2.168471 27 H 4.822753 3.275004 2.739355 3.439107 3.923226 28 H 3.099382 3.817100 4.110475 2.146739 2.637934 29 H 3.029974 3.373982 5.104754 2.986389 4.345263 30 H 3.563763 2.108971 5.154808 2.160827 2.649953 31 H 1.977991 5.088279 7.071099 3.711959 5.159360 32 H 1.998386 4.207766 6.312758 2.095719 2.637981 33 H 2.033562 5.791679 8.236188 3.888434 4.843090 34 H 2.037516 6.264667 8.523705 4.421369 5.640206 35 H 4.959990 4.187627 5.127999 3.218021 1.945854 36 H 4.808828 4.334773 3.194530 3.220874 2.728635 37 H 3.997148 5.318562 5.995603 4.453697 5.609020 38 H 8.275581 4.890920 1.939948 5.981852 5.179852 39 H 5.484939 1.892427 4.510149 4.093083 4.760225 6 7 8 9 10 6 C 0.000000 7 C 1.545696 0.000000 8 C 2.450236 1.546043 0.000000 9 C 2.881881 2.519522 1.529930 0.000000 10 C 4.334347 3.882602 2.537727 1.520824 0.000000 11 C 2.920254 3.598520 2.929731 2.548004 3.130375 12 N 5.088725 4.970329 3.795103 2.453654 1.454246 13 N 3.769446 4.300081 3.750747 2.408518 2.843726 14 N 6.025714 6.423537 5.551034 4.123579 3.655286 15 O 1.418376 2.397189 2.772474 3.397648 4.591448 16 O 2.778239 2.403216 1.417527 2.424468 3.058112 17 O 3.506859 3.984339 3.526900 4.145934 4.709458 18 O 2.464011 3.807830 4.217643 3.701663 4.911613 19 O 2.463042 1.414942 2.465512 2.969077 4.299084 20 O 5.116924 4.296347 3.050248 2.343778 1.407920 21 O 4.165279 4.579092 3.536632 2.992371 2.887053 22 O 2.856248 2.391729 3.749260 4.907523 6.234953 23 H 2.817608 2.147327 2.658913 4.104151 5.131578 24 H 3.460676 2.122474 2.783669 4.160069 5.159354 25 H 2.158386 2.720231 3.248996 2.659666 4.042779 26 H 1.088268 2.173805 3.417951 3.895193 5.381151 27 H 3.424658 2.183528 1.090230 2.167535 2.698705 28 H 3.208538 2.695007 2.151956 1.095382 2.079127 29 H 4.597554 4.163651 2.662001 2.157750 1.089457 30 H 3.109401 4.173736 3.834977 3.462497 4.158300 31 H 6.000707 5.847979 4.559816 3.353292 2.085792 32 H 4.073635 4.884822 4.549759 3.320709 3.844747 33 H 6.203693 6.814021 6.105262 4.709870 4.478345 34 H 6.875007 7.129599 6.143961 4.710409 3.965076 35 H 2.690622 4.063877 4.768655 4.393947 5.704142 36 H 2.740035 1.974393 2.587562 2.562925 3.844543 37 H 5.930991 5.085324 3.733560 3.166752 1.947276 38 H 3.715342 3.223775 4.437874 5.713481 6.965906 39 H 4.166131 4.359553 3.611651 4.264252 4.545911 11 12 13 14 15 11 C 0.000000 12 N 3.402686 0.000000 13 N 2.466978 2.318961 0.000000 14 N 4.032479 2.296672 2.305060 0.000000 15 O 2.437629 5.347068 4.173531 6.231215 0.000000 16 O 2.444032 4.200730 4.151766 5.790917 2.323069 17 O 2.436734 5.422955 4.878362 6.354969 2.209008 18 O 2.946163 4.955664 2.792079 4.875005 2.954024 19 O 4.640849 5.297510 4.649661 6.737894 3.663392 20 O 4.466517 2.349535 3.945242 4.592073 5.572171 21 O 1.326747 2.924208 2.806382 3.577278 3.632956 22 O 5.465631 7.352059 6.477540 8.694970 3.336813 23 H 4.376609 6.366750 5.928257 7.915350 2.595609 24 H 5.350119 6.491155 6.293837 8.265287 3.884904 25 H 3.511263 4.361267 2.724583 4.948641 3.368008 26 H 3.874253 6.097399 4.595714 6.887636 2.016973 27 H 3.884691 4.117941 4.559624 6.137684 3.749032 28 H 3.495327 2.797892 2.676150 4.367416 4.079066 29 H 3.001578 2.068145 3.460182 4.113317 4.529617 30 H 1.111846 4.224440 2.781993 4.322352 2.521185 31 H 4.043268 1.006182 3.170447 2.433443 6.129992 32 H 2.860864 3.212000 1.008155 2.476399 4.443339 33 H 4.265323 3.210554 2.527451 1.002343 6.391233 34 H 4.852059 2.513197 3.196182 1.002899 7.088573 35 H 3.831508 5.806532 3.640648 5.713701 3.340549 36 H 4.500737 4.678134 4.036917 6.038335 4.002614 37 H 5.010515 2.694509 4.636431 4.929733 6.247396 38 H 6.174033 8.144372 7.359034 9.550185 3.964848 39 H 2.812281 5.323174 5.193976 6.443924 2.993211 16 17 18 19 20 16 O 0.000000 17 O 2.241578 0.000000 18 O 4.451028 4.530330 0.000000 19 O 3.668833 5.373819 4.264051 0.000000 20 O 3.876835 5.828297 5.948866 4.368002 0.000000 21 O 2.928246 2.912924 4.114042 5.581055 4.274168 22 O 4.097727 4.994323 5.141453 2.790436 6.550590 23 H 2.442944 3.417989 5.211595 3.286872 5.576319 24 H 3.338655 4.968280 5.874018 2.488428 5.163757 25 H 4.113771 5.154690 2.047818 2.596283 4.676683 26 H 3.747672 4.222693 2.699790 2.744733 6.087215 27 H 2.021410 4.258616 5.270482 2.753097 2.727656 28 H 3.355205 5.148537 3.916628 2.576531 2.345414 29 H 2.678906 4.152119 5.339779 4.853219 2.063971 30 H 3.332673 2.692689 2.474240 5.190178 5.496718 31 H 4.805366 5.906526 5.846624 6.221640 2.749221 32 H 4.855834 5.237628 2.443129 5.222982 4.946107 33 H 6.293449 6.605310 4.675048 7.137722 5.480475 34 H 6.413374 7.089700 5.850753 7.384091 4.696054 35 H 5.083125 5.151504 0.957299 4.353034 6.639498 36 H 3.906887 5.653319 4.027775 0.955687 3.881700 37 H 4.344671 6.216157 6.772510 5.235619 0.957292 38 H 4.624453 5.371502 6.001530 3.648650 7.241506 39 H 2.209627 0.957938 5.279366 5.732574 5.597792 21 22 23 24 25 21 O 0.000000 22 O 6.559953 0.000000 23 H 5.217618 2.073420 0.000000 24 H 6.134538 2.075061 1.777704 0.000000 25 H 4.560082 4.424751 4.709140 4.742236 0.000000 26 H 5.164851 2.497254 3.156221 3.727147 2.542609 27 H 4.261749 4.083436 2.922774 2.565605 4.093851 28 H 3.995105 5.011112 4.601109 4.274867 2.359206 29 H 2.473201 6.383510 4.965220 5.234739 4.752476 30 H 2.061660 5.756854 4.894080 6.008768 3.687527 31 H 3.263679 8.216248 7.082900 7.240395 5.363048 32 H 3.303805 6.879297 6.486573 6.961044 2.937718 33 H 3.961565 8.978288 8.317978 8.766325 5.068033 34 H 4.227821 9.457587 8.608801 8.864418 5.765480 35 H 5.043672 5.014180 5.445489 6.031147 2.264630 36 H 5.362104 3.703811 4.046072 3.332344 2.109992 37 H 4.593295 7.279827 6.134346 5.755772 5.605224 38 H 7.221446 0.955648 2.296800 2.352142 5.376328 39 H 2.890709 5.484772 3.671380 5.114697 5.712332 26 27 28 29 30 26 H 0.000000 27 H 4.293034 0.000000 28 H 4.053562 2.543668 0.000000 29 H 5.680532 2.761791 2.984206 0.000000 30 H 3.846030 4.857823 4.275513 4.089908 0.000000 31 H 7.032306 4.764050 3.738899 2.339951 4.855527 32 H 4.741806 5.438781 3.529540 4.399129 2.774744 33 H 6.968975 6.803740 4.939076 4.921550 4.296504 34 H 7.769091 6.597324 4.894718 4.397508 5.234480 35 H 2.532978 5.791356 4.463599 6.175332 3.325670 36 H 3.153506 2.918183 1.888270 4.574074 5.069047 37 H 6.929256 3.280861 3.293461 2.208626 6.072844 38 H 3.341107 4.649530 5.866965 7.020168 6.460991 39 H 4.969973 4.148111 5.317334 3.804678 3.300925 31 32 33 34 35 31 H 0.000000 32 H 3.962211 0.000000 33 H 3.418062 2.277796 0.000000 34 H 2.295047 3.454078 1.722110 0.000000 35 H 6.726124 3.246538 5.462756 6.680926 0.000000 36 H 5.625548 4.630126 6.447729 6.650717 4.191182 37 H 2.745980 5.633156 5.881282 4.874597 7.504564 38 H 8.971122 7.770274 9.848320 10.302781 5.860738 39 H 5.677265 5.671381 6.805415 7.074561 5.960294 36 37 38 39 36 H 0.000000 37 H 4.805375 0.000000 38 H 4.586819 7.910122 0.000000 39 H 5.993060 5.848462 5.808310 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.095095 0.050894 0.531703 2 6 0 0.755399 1.076567 -1.307302 3 6 0 3.306020 -0.958188 -0.234169 4 6 0 -0.737009 0.466556 0.539481 5 6 0 0.350099 0.849806 1.535961 6 6 0 1.700348 0.692427 0.822555 7 6 0 1.956780 -0.785586 0.449866 8 6 0 0.814389 -1.152049 -0.525273 9 6 0 -0.538160 -1.002778 0.174022 10 6 0 -1.682684 -1.590484 -0.636887 11 6 0 -0.663785 1.367137 -0.753366 12 7 0 -2.964524 -1.074279 -0.183842 13 7 0 -2.055056 0.602429 1.134905 14 7 0 -4.322636 0.539034 0.725802 15 8 0 1.742178 1.456076 -0.371966 16 8 0 0.893967 -0.290150 -1.647850 17 8 0 1.041942 1.802223 -2.438260 18 8 0 0.098932 2.166227 1.977860 19 8 0 1.998284 -1.631038 1.583687 20 8 0 -1.622816 -2.984627 -0.449750 21 8 0 -1.664247 1.133628 -1.592892 22 8 0 4.317211 -0.430373 0.600060 23 1 0 3.289956 -0.455616 -1.200823 24 1 0 3.452062 -2.032221 -0.395670 25 1 0 0.320219 0.174464 2.399131 26 1 0 2.506454 1.063063 1.452753 27 1 0 0.940309 -2.167831 -0.900681 28 1 0 -0.531088 -1.597035 1.094169 29 1 0 -1.572017 -1.335929 -1.690391 30 1 0 -0.589977 2.413802 -0.385607 31 1 0 -3.735679 -1.261373 -0.802484 32 1 0 -2.215068 1.454893 1.648792 33 1 0 -4.449815 1.407043 1.210651 34 1 0 -5.131311 -0.021875 0.532844 35 1 0 0.722467 2.386559 2.670016 36 1 0 1.132780 -1.726604 1.977524 37 1 0 -2.079863 -3.421122 -1.168769 38 1 0 5.152981 -0.499051 0.141765 39 1 0 0.741681 1.286992 -3.187943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4961809 0.2607430 0.2439181 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2258.6237567798 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2258.5848062980 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53514 LenP2D= 111300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.91D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 -0.008222 0.001438 0.001111 Ang= -0.96 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17729283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2413 1334. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 2099. Error on total polarization charges = 0.00876 SCF Done: E(RwB97XD) = -1195.56199727 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53514 LenP2D= 111300. 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 0.004385712 0.003693081 -0.000823485 2 6 -0.002454907 0.001181600 -0.000082689 3 6 0.001038322 0.000732077 0.000114673 4 6 0.000830848 0.000207747 -0.000060750 5 6 -0.000218947 0.000577745 -0.000547992 6 6 0.000218836 -0.000051443 0.000474942 7 6 -0.000533547 -0.000448183 -0.000498992 8 6 0.000973521 -0.000355164 0.000685144 9 6 -0.000074909 0.000598941 -0.002493624 10 6 0.003761817 -0.004186584 0.004301661 11 6 -0.000931569 -0.002873659 -0.001819259 12 7 -0.003400943 0.000932578 -0.002859030 13 7 -0.003281651 -0.002330934 0.002239545 14 7 -0.000134227 -0.002051864 0.000121075 15 8 0.000140043 0.000728595 0.000279146 16 8 0.001319263 -0.001069297 0.000012210 17 8 0.001232176 -0.003630321 0.000800096 18 8 -0.000537286 -0.000701172 0.000258042 19 8 0.000187159 0.000185204 0.000701510 20 8 -0.000529637 0.002274035 -0.000299712 21 8 0.001890443 0.001998754 0.000674168 22 8 -0.000080743 -0.000583804 -0.000504257 23 1 -0.000265409 -0.000261511 -0.000238134 24 1 -0.000335332 0.000223258 0.000155665 25 1 -0.000074344 -0.000019035 0.000157147 26 1 -0.000024847 0.000141187 -0.000418531 27 1 -0.000537555 -0.000066805 -0.000191175 28 1 -0.000397937 0.000881415 0.000278714 29 1 -0.001961205 0.000386818 -0.000048144 30 1 0.000848030 0.000328871 0.000064142 31 1 0.000999441 -0.000522611 -0.000473991 32 1 0.000002039 -0.000394044 0.000333120 33 1 0.000140744 0.000821909 -0.000888504 34 1 -0.000749309 0.000742422 0.000812789 35 1 -0.000193866 0.000025088 -0.000172549 36 1 -0.000428059 0.000109594 -0.000137165 37 1 0.000237671 -0.000523678 0.000491069 38 1 -0.000167377 0.000047604 0.000384656 39 1 -0.000892459 0.003251584 -0.000781531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385712 RMS 0.001374656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429272 RMS 0.000545446 Search for a local minimum. Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.04D-03 DEPred=-1.68D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D+00 1.2220D+00 Trust test= 1.22D+00 RLast= 4.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00517 0.00762 0.00887 0.00947 Eigenvalues --- 0.01001 0.01129 0.01254 0.01300 0.01342 Eigenvalues --- 0.01442 0.01646 0.01672 0.01894 0.02143 Eigenvalues --- 0.02275 0.02980 0.03086 0.03529 0.03630 Eigenvalues --- 0.04145 0.04319 0.04486 0.04793 0.04967 Eigenvalues --- 0.05133 0.05243 0.05326 0.05502 0.05599 Eigenvalues --- 0.05987 0.06016 0.06134 0.06189 0.06301 Eigenvalues --- 0.06496 0.06608 0.06838 0.07038 0.07316 Eigenvalues --- 0.07563 0.07658 0.08373 0.08558 0.09273 Eigenvalues --- 0.09905 0.10308 0.10928 0.11044 0.11497 Eigenvalues --- 0.12241 0.13174 0.13272 0.13692 0.13695 Eigenvalues --- 0.15162 0.15409 0.15954 0.15995 0.15998 Eigenvalues --- 0.16003 0.16044 0.16220 0.16427 0.16831 Eigenvalues --- 0.19010 0.20832 0.21966 0.22747 0.23769 Eigenvalues --- 0.24936 0.25141 0.25655 0.26141 0.26774 Eigenvalues --- 0.28428 0.29837 0.30611 0.31967 0.32583 Eigenvalues --- 0.32814 0.34796 0.35416 0.36510 0.37029 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37242 Eigenvalues --- 0.37281 0.37307 0.37699 0.39354 0.39520 Eigenvalues --- 0.40356 0.41062 0.45155 0.46829 0.47685 Eigenvalues --- 0.47965 0.48004 0.48931 0.53139 0.54213 Eigenvalues --- 0.55470 0.55472 0.55476 0.55564 0.55848 Eigenvalues --- 0.63355 RFO step: Lambda=-2.47968749D-03 EMin= 2.64979321D-03 Quartic linear search produced a step of 0.77492. Iteration 1 RMS(Cart)= 0.04820547 RMS(Int)= 0.00279038 Iteration 2 RMS(Cart)= 0.00311299 RMS(Int)= 0.00045382 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00045363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53186 -0.00108 -0.00165 -0.00782 -0.00958 2.52228 R2 2.49968 0.00343 0.01665 0.00971 0.02695 2.52662 R3 2.52320 -0.00021 -0.00554 0.00018 -0.00536 2.51784 R4 2.93082 -0.00073 -0.00732 -0.00404 -0.01121 2.91961 R5 2.66754 -0.00035 -0.00408 -0.00212 -0.00621 2.66133 R6 2.67454 0.00098 0.00240 0.00627 0.00865 2.68319 R7 2.59640 -0.00010 -0.00291 0.00064 -0.00227 2.59413 R8 2.87719 -0.00011 0.00009 -0.00085 -0.00076 2.87643 R9 2.67049 0.00057 0.00347 0.00165 0.00513 2.67562 R10 2.05907 -0.00031 -0.00062 -0.00187 -0.00249 2.05658 R11 2.07092 -0.00041 -0.00064 -0.00227 -0.00290 2.06801 R12 2.87937 0.00055 -0.00063 0.00145 0.00083 2.88020 R13 2.88581 0.00001 0.00280 0.00064 0.00320 2.88901 R14 2.98066 -0.00114 -0.00531 -0.00389 -0.00918 2.97148 R15 2.74514 -0.00090 0.00828 -0.00500 0.00420 2.74934 R16 2.90114 0.00055 0.00198 0.00005 0.00202 2.90316 R17 2.66667 0.00051 -0.00300 0.00421 0.00121 2.66788 R18 2.07185 -0.00015 0.00060 -0.00203 -0.00143 2.07042 R19 2.92094 -0.00003 -0.00182 -0.00085 -0.00243 2.91852 R20 2.68034 0.00050 -0.00229 0.00338 0.00110 2.68144 R21 2.05653 -0.00007 0.00066 -0.00133 -0.00066 2.05586 R22 2.92160 -0.00007 0.00199 -0.00048 0.00151 2.92310 R23 2.67385 -0.00068 -0.00100 -0.00241 -0.00341 2.67044 R24 2.89115 0.00042 0.00140 0.00445 0.00571 2.89686 R25 2.67874 -0.00036 -0.00176 0.00073 -0.00106 2.67768 R26 2.06024 -0.00051 0.00070 -0.00277 -0.00207 2.05817 R27 2.87394 -0.00035 0.00139 -0.00339 -0.00250 2.87145 R28 2.06997 -0.00066 0.00029 -0.00358 -0.00329 2.06668 R29 2.74813 0.00285 0.00882 0.00588 0.01388 2.76201 R30 2.66058 -0.00088 -0.00255 -0.00070 -0.00325 2.65733 R31 2.05878 -0.00034 -0.00004 -0.00205 -0.00209 2.05668 R32 2.50719 0.00275 0.00277 0.01140 0.01417 2.52136 R33 2.10108 -0.00082 -0.00138 -0.00404 -0.00542 2.09566 R34 1.90141 -0.00002 0.00051 -0.00169 -0.00119 1.90022 R35 1.90514 -0.00013 0.00474 -0.00133 0.00341 1.90855 R36 1.89415 0.00011 0.00373 -0.00148 0.00225 1.89640 R37 1.89521 -0.00029 0.00325 -0.00260 0.00065 1.89586 R38 1.81024 0.00034 0.00018 0.00106 0.00124 1.81148 R39 1.80903 0.00013 -0.00053 0.00047 -0.00006 1.80897 R40 1.80599 0.00018 0.00023 0.00074 0.00098 1.80697 R41 1.80902 0.00001 -0.00079 0.00006 -0.00073 1.80829 R42 1.80591 0.00022 -0.00014 0.00072 0.00058 1.80649 A1 2.11423 -0.00058 -0.00255 -0.00231 -0.00647 2.10776 A2 2.06491 0.00104 0.00244 0.00816 0.01075 2.07567 A3 2.09917 -0.00042 -0.00271 -0.00437 -0.00683 2.09233 A4 1.93119 0.00012 0.00278 0.00211 0.00497 1.93616 A5 1.93526 -0.00020 -0.00042 -0.00267 -0.00313 1.93213 A6 1.96696 -0.00006 0.00001 -0.00148 -0.00148 1.96548 A7 1.92902 -0.00003 -0.00174 -0.00171 -0.00347 1.92555 A8 1.83137 0.00016 -0.00426 0.00353 -0.00072 1.83065 A9 1.86663 0.00003 0.00341 0.00043 0.00384 1.87047 A10 1.90344 0.00008 -0.00195 0.00100 -0.00095 1.90249 A11 1.91051 -0.00008 0.00142 -0.00193 -0.00051 1.91000 A12 1.87068 0.00012 0.00098 0.00065 0.00162 1.87230 A13 1.94120 -0.00009 -0.00145 -0.00156 -0.00301 1.93818 A14 1.93659 -0.00005 -0.00152 -0.00052 -0.00204 1.93455 A15 1.89998 0.00003 0.00266 0.00241 0.00506 1.90504 A16 1.88138 0.00021 -0.00028 0.00868 0.00838 1.88977 A17 1.93833 0.00009 -0.01149 0.00242 -0.00904 1.92929 A18 1.93453 -0.00016 0.00412 -0.00102 0.00302 1.93755 A19 1.92534 -0.00033 0.00528 -0.00943 -0.00423 1.92111 A20 1.88203 0.00034 0.00203 0.00359 0.00551 1.88754 A21 1.90147 -0.00014 0.00084 -0.00421 -0.00325 1.89822 A22 1.87320 -0.00044 0.00193 -0.00201 -0.00011 1.87309 A23 1.88857 0.00077 -0.00387 0.00910 0.00521 1.89378 A24 1.91825 0.00001 0.00253 -0.00104 0.00147 1.91971 A25 1.97980 -0.00041 -0.00493 -0.00494 -0.00979 1.97001 A26 1.90358 0.00022 0.00117 0.00028 0.00137 1.90495 A27 1.89995 -0.00014 0.00332 -0.00128 0.00203 1.90197 A28 1.93476 0.00023 0.00247 -0.00292 -0.00048 1.93428 A29 1.94132 -0.00009 -0.00005 0.00241 0.00232 1.94363 A30 1.92567 -0.00029 -0.00256 -0.00461 -0.00716 1.91851 A31 1.88270 -0.00001 0.00002 0.00104 0.00111 1.88381 A32 1.92027 -0.00005 -0.00067 0.00110 0.00042 1.92069 A33 1.85718 0.00022 0.00075 0.00338 0.00414 1.86131 A34 1.94308 0.00015 0.00133 0.00114 0.00249 1.94556 A35 1.92257 -0.00030 -0.00029 -0.00272 -0.00299 1.91958 A36 1.84033 0.00015 0.00110 0.00309 0.00416 1.84449 A37 1.82983 0.00011 -0.00161 0.00141 -0.00028 1.82955 A38 1.96385 -0.00019 0.00011 -0.00236 -0.00223 1.96162 A39 1.96650 0.00008 -0.00061 -0.00072 -0.00128 1.96522 A40 1.91965 -0.00002 -0.00453 0.00451 -0.00009 1.91956 A41 1.89008 0.00017 0.00300 -0.00062 0.00238 1.89247 A42 1.93124 0.00003 -0.00214 -0.00257 -0.00461 1.92663 A43 1.93080 -0.00019 0.00256 -0.00066 0.00180 1.93259 A44 1.92880 0.00007 -0.00015 -0.00247 -0.00258 1.92622 A45 1.86224 -0.00006 0.00157 0.00170 0.00325 1.86549 A46 1.89481 0.00011 -0.00058 -0.00385 -0.00424 1.89057 A47 1.98387 0.00031 -0.00011 -0.00746 -0.00866 1.97521 A48 1.89842 -0.00026 0.00141 0.00861 0.01003 1.90845 A49 1.96481 -0.00086 -0.00108 -0.00989 -0.01056 1.95424 A50 1.90214 0.00027 -0.00144 0.00839 0.00689 1.90903 A51 1.81637 0.00045 0.00192 0.00613 0.00835 1.82472 A52 1.93914 -0.00051 -0.00063 -0.01694 -0.02015 1.91899 A53 1.85437 0.00120 0.00295 0.01478 0.01827 1.87264 A54 1.92716 -0.00033 -0.00398 -0.00294 -0.00642 1.92073 A55 1.92577 -0.00095 -0.01110 -0.00835 -0.01824 1.90753 A56 1.88373 0.00025 0.00611 0.00299 0.00951 1.89324 A57 1.93433 0.00032 0.00645 0.01033 0.01640 1.95073 A58 1.80109 0.00061 0.00580 0.00519 0.01094 1.81203 A59 2.01644 -0.00042 -0.00074 -0.00881 -0.00967 2.00677 A60 1.80674 -0.00018 0.00337 0.00181 0.00511 1.81185 A61 1.96401 -0.00009 0.00314 0.00092 0.00416 1.96817 A62 1.84363 -0.00002 0.00243 0.00408 0.00636 1.84999 A63 2.00980 0.00016 -0.01201 -0.00162 -0.01364 1.99616 A64 2.15362 0.00024 -0.00589 0.00257 -0.00608 2.14754 A65 1.99307 0.00025 0.01681 0.00593 0.02390 2.01697 A66 2.00205 -0.00058 -0.00794 -0.00245 -0.00919 1.99286 A67 2.08000 0.00006 0.00238 -0.00590 -0.00472 2.07528 A68 2.04903 0.00032 -0.01828 -0.00430 -0.02369 2.02534 A69 2.01754 -0.00032 -0.00173 -0.01318 -0.01659 2.00095 A70 2.09851 0.00085 -0.00386 0.00625 0.00018 2.09869 A71 2.10467 0.00046 0.00876 0.00361 0.01016 2.11483 A72 2.06586 -0.00121 -0.01440 -0.00814 -0.02483 2.04103 A73 1.97433 -0.00008 -0.00207 -0.00045 -0.00263 1.97169 A74 1.97263 -0.00021 -0.00082 -0.00256 -0.00334 1.96929 A75 1.86999 -0.00013 -0.00329 -0.00198 -0.00527 1.86472 A76 1.90201 0.00028 -0.00385 0.00314 -0.00071 1.90131 A77 1.94272 -0.00014 0.00096 -0.00249 -0.00152 1.94120 A78 1.90855 0.00026 -0.00534 0.00349 -0.00186 1.90670 A79 1.89215 -0.00005 -0.00370 0.00065 -0.00304 1.88910 D1 -0.27610 0.00019 -0.05569 -0.04973 -0.10522 -0.38132 D2 -2.85357 0.00056 -0.05954 -0.06064 -0.12007 -2.97364 D3 2.97117 -0.00025 -0.01499 -0.06540 -0.08008 2.89109 D4 0.39370 0.00012 -0.01884 -0.07631 -0.09493 0.29877 D5 0.54791 -0.00060 0.01403 0.00157 0.01526 0.56317 D6 3.12854 -0.00057 -0.02140 -0.04632 -0.06727 3.06127 D7 -2.70142 -0.00006 -0.02731 0.01829 -0.00906 -2.71048 D8 -0.12079 -0.00004 -0.06274 -0.02960 -0.09160 -0.21238 D9 -3.07922 -0.00015 -0.12411 -0.05486 -0.17883 3.02513 D10 0.24522 -0.00066 -0.03373 -0.06501 -0.09909 0.14613 D11 0.16710 -0.00057 -0.08378 -0.07050 -0.15393 0.01318 D12 -2.79164 -0.00108 0.00661 -0.08066 -0.07419 -2.86583 D13 -1.06971 0.00021 -0.00357 0.00594 0.00243 -1.06728 D14 3.06253 0.00013 -0.01124 0.00625 -0.00492 3.05761 D15 0.84909 0.00033 0.00212 0.01273 0.01491 0.86400 D16 1.07724 0.00011 -0.00414 0.00337 -0.00071 1.07652 D17 -1.07370 0.00003 -0.01181 0.00368 -0.00807 -1.08177 D18 2.99604 0.00024 0.00156 0.01016 0.01177 3.00780 D19 -3.11408 -0.00004 -0.00006 0.00104 0.00099 -3.11309 D20 1.01817 -0.00011 -0.00774 0.00135 -0.00636 1.01180 D21 -1.19528 0.00009 0.00563 0.00783 0.01347 -1.18181 D22 1.13231 -0.00034 -0.00786 -0.00590 -0.01376 1.11856 D23 -1.01825 -0.00015 -0.00804 -0.00277 -0.01079 -1.02904 D24 -3.02470 -0.00025 -0.00891 -0.00437 -0.01325 -3.03795 D25 -1.13920 0.00019 -0.00074 0.00633 0.00557 -1.13362 D26 1.00900 0.00018 0.00130 0.00597 0.00732 1.01632 D27 2.99316 0.00037 -0.00272 0.00951 0.00682 2.99998 D28 -1.54780 0.00215 0.05971 0.14434 0.20410 -1.34369 D29 2.63274 0.00193 0.05906 0.14032 0.19933 2.83207 D30 0.58326 0.00188 0.06152 0.14037 0.20189 0.78515 D31 0.96747 0.00005 0.00787 0.01319 0.02111 0.98858 D32 2.98969 0.00009 0.00651 0.01395 0.02042 3.01011 D33 -1.16719 0.00011 0.00628 0.01345 0.01973 -1.14746 D34 -1.15992 0.00017 0.00999 0.01570 0.02574 -1.13418 D35 0.86230 0.00020 0.00863 0.01645 0.02505 0.88734 D36 2.98861 0.00022 0.00840 0.01595 0.02436 3.01297 D37 3.06526 0.00011 0.00553 0.01350 0.01907 3.08434 D38 -1.19570 0.00014 0.00417 0.01426 0.01838 -1.17732 D39 0.93061 0.00016 0.00394 0.01376 0.01769 0.94830 D40 -3.08725 0.00030 0.01802 0.03217 0.05019 -3.03707 D41 -0.97854 0.00020 0.01759 0.02943 0.04703 -0.93151 D42 1.13922 0.00014 0.01893 0.03107 0.05000 1.18922 D43 1.09618 -0.00014 -0.00665 0.00000 -0.00678 1.08940 D44 -3.04438 -0.00044 -0.01371 -0.00183 -0.01559 -3.05997 D45 -0.97177 -0.00015 -0.01054 0.00142 -0.00917 -0.98094 D46 -1.01479 0.00008 -0.00598 0.00458 -0.00144 -1.01623 D47 1.12783 -0.00022 -0.01304 0.00274 -0.01025 1.11758 D48 -3.08274 0.00007 -0.00986 0.00599 -0.00382 -3.08657 D49 -3.13108 0.00031 -0.00206 0.00897 0.00674 -3.12434 D50 -0.98846 0.00000 -0.00912 0.00714 -0.00207 -0.99053 D51 1.08415 0.00030 -0.00594 0.01038 0.00436 1.08851 D52 -1.10600 0.00000 -0.00202 0.00966 0.00768 -1.09832 D53 2.97612 0.00081 -0.00005 0.03119 0.03095 3.00707 D54 0.96158 0.00024 -0.00328 0.02240 0.01924 0.98082 D55 1.01307 0.00004 -0.01307 0.01241 -0.00068 1.01239 D56 -1.18799 0.00085 -0.01110 0.03394 0.02258 -1.16541 D57 3.08066 0.00028 -0.01433 0.02515 0.01087 3.09152 D58 3.08769 -0.00011 -0.00787 0.00408 -0.00375 3.08394 D59 0.88662 0.00070 -0.00590 0.02561 0.01952 0.90614 D60 -1.12791 0.00013 -0.00913 0.01682 0.00780 -1.12011 D61 1.04734 -0.00009 0.00456 -0.00539 -0.00082 1.04653 D62 -3.05053 -0.00025 0.00931 -0.01218 -0.00286 -3.05339 D63 -0.84383 -0.00012 -0.00206 -0.01068 -0.01280 -0.85663 D64 -1.03754 -0.00019 0.00883 -0.01164 -0.00276 -1.04030 D65 1.14777 -0.00035 0.01358 -0.01844 -0.00481 1.14297 D66 -2.92872 -0.00022 0.00221 -0.01694 -0.01475 -2.94346 D67 -3.10026 -0.00033 0.00279 -0.00792 -0.00503 -3.10529 D68 -0.91495 -0.00049 0.00753 -0.01472 -0.00707 -0.92202 D69 1.29175 -0.00035 -0.00384 -0.01322 -0.01701 1.27474 D70 -2.89160 -0.00007 0.01253 -0.00337 0.00955 -2.88205 D71 0.80120 -0.00029 0.05212 0.04097 0.09325 0.89445 D72 -0.83607 0.00029 0.01571 0.00871 0.02481 -0.81126 D73 2.85673 0.00007 0.05530 0.05305 0.10851 2.96524 D74 1.25372 0.00002 0.02366 -0.00292 0.02107 1.27479 D75 -1.33667 -0.00021 0.06326 0.04143 0.10477 -1.23190 D76 -1.12351 0.00005 0.00529 -0.00152 0.00380 -1.11970 D77 0.97119 0.00013 0.00693 -0.00056 0.00642 0.97762 D78 3.02803 0.00016 0.00620 0.00222 0.00845 3.03648 D79 3.07456 -0.00036 0.01180 -0.00851 0.00327 3.07783 D80 -1.11393 -0.00028 0.01345 -0.00756 0.00590 -1.10803 D81 0.94291 -0.00025 0.01272 -0.00478 0.00792 0.95083 D82 0.95391 -0.00007 0.01001 -0.00375 0.00624 0.96015 D83 3.04861 0.00001 0.01166 -0.00279 0.00886 3.05747 D84 -1.17774 0.00004 0.01093 -0.00002 0.01089 -1.16685 D85 3.04201 0.00013 -0.00874 -0.01389 -0.02265 3.01936 D86 -1.16486 -0.00015 -0.01204 -0.01329 -0.02530 -1.19016 D87 0.95782 -0.00025 -0.01144 -0.01716 -0.02862 0.92920 D88 -3.12210 -0.00002 0.00057 0.00296 0.00352 -3.11858 D89 1.08262 0.00020 0.00117 0.00477 0.00596 1.08858 D90 -1.06046 0.00014 0.00293 0.00608 0.00901 -1.05145 D91 1.03175 -0.00004 -0.00091 0.00111 0.00023 1.03198 D92 -1.04672 0.00018 -0.00030 0.00292 0.00267 -1.04405 D93 3.09339 0.00012 0.00145 0.00424 0.00572 3.09911 D94 -0.98730 -0.00026 -0.00146 -0.00408 -0.00555 -0.99285 D95 -3.06577 -0.00005 -0.00085 -0.00227 -0.00311 -3.06888 D96 1.07433 -0.00011 0.00091 -0.00096 -0.00006 1.07428 D97 -1.05673 -0.00019 0.00575 0.00023 0.00598 -1.05074 D98 1.06855 0.00003 0.00880 -0.00121 0.00756 1.07612 D99 3.12862 0.00007 0.00842 0.00236 0.01079 3.13940 D100 3.12296 0.00012 -0.00748 -0.00198 -0.00935 3.11360 D101 -1.04836 -0.00002 -0.00520 -0.00045 -0.00572 -1.05408 D102 0.98699 0.00002 -0.00274 -0.00020 -0.00298 0.98401 D103 -1.06802 0.00020 -0.00698 -0.00122 -0.00811 -1.07614 D104 1.04385 0.00006 -0.00471 0.00031 -0.00448 1.03937 D105 3.07919 0.00010 -0.00225 0.00056 -0.00174 3.07745 D106 1.07334 0.00008 -0.00828 -0.00360 -0.01178 1.06156 D107 -3.09797 -0.00005 -0.00601 -0.00207 -0.00815 -3.10612 D108 -1.06263 -0.00002 -0.00355 -0.00182 -0.00541 -1.06804 D109 -2.93879 -0.00010 -0.00650 -0.01827 -0.02477 -2.96356 D110 1.22316 -0.00027 -0.00891 -0.02033 -0.02926 1.19390 D111 -0.84114 -0.00033 -0.00649 -0.02001 -0.02647 -0.86761 D112 1.11564 -0.00025 0.00829 -0.01104 -0.00276 1.11289 D113 -2.95544 -0.00038 0.00690 -0.03096 -0.02467 -2.98011 D114 -0.94959 -0.00015 0.00775 -0.02392 -0.01629 -0.96588 D115 -0.97161 -0.00033 0.00583 -0.01274 -0.00680 -0.97840 D116 1.24049 -0.00046 0.00444 -0.03266 -0.02871 1.21178 D117 -3.03684 -0.00023 0.00529 -0.02562 -0.02033 -3.05717 D118 -3.03013 -0.00018 0.00240 -0.01289 -0.01033 -3.04046 D119 -0.81803 -0.00031 0.00101 -0.03281 -0.03224 -0.85027 D120 1.18783 -0.00008 0.00186 -0.02577 -0.02386 1.16396 D121 -1.05489 0.00002 0.00443 -0.00352 0.00089 -1.05400 D122 1.05007 -0.00001 0.00231 0.00123 0.00338 1.05345 D123 -3.13433 -0.00006 0.00452 -0.00110 0.00328 -3.13105 D124 -0.65925 -0.00057 -0.02918 -0.05534 -0.08381 -0.74306 D125 -2.75425 0.00012 -0.01721 -0.04483 -0.06158 -2.81583 D126 1.43028 -0.00080 -0.02454 -0.06451 -0.08891 1.34136 D127 -2.82285 -0.00028 -0.02742 -0.03620 -0.06308 -2.88593 D128 1.36534 0.00041 -0.01545 -0.02570 -0.04085 1.32448 D129 -0.73332 -0.00051 -0.02278 -0.04537 -0.06819 -0.80151 D130 1.40318 -0.00044 -0.02632 -0.04494 -0.07096 1.33223 D131 -0.69182 0.00025 -0.01435 -0.03443 -0.04873 -0.74055 D132 -2.79047 -0.00067 -0.02168 -0.05411 -0.07606 -2.86654 D133 0.34073 0.00053 0.06039 0.07355 0.13371 0.47444 D134 2.91561 0.00040 0.07143 0.08693 0.15794 3.07354 D135 2.39279 0.00111 0.05661 0.07609 0.13285 2.52564 D136 -1.31551 0.00098 0.06766 0.08948 0.15708 -1.15844 D137 -1.77448 0.00108 0.06173 0.08560 0.14779 -1.62669 D138 0.80039 0.00095 0.07277 0.09898 0.17202 0.97241 D139 -2.76783 0.00011 0.02841 0.05121 0.07842 -2.68941 D140 1.41169 0.00053 0.03359 0.06734 0.10193 1.51362 D141 -0.67383 0.00063 0.02895 0.06239 0.09154 -0.58229 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.340892 0.001800 NO RMS Displacement 0.048247 0.001200 NO Predicted change in Energy=-1.901008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.669317 -0.795486 -2.091420 2 6 0 -5.073748 -3.470986 1.376265 3 6 0 -3.911819 -6.642446 0.717180 4 6 0 -5.232074 -2.860938 -0.995039 5 6 0 -6.102206 -4.088362 -1.238541 6 6 0 -5.740781 -5.125601 -0.164446 7 6 0 -4.276116 -5.589984 -0.320377 8 6 0 -3.430535 -4.313886 -0.098387 9 6 0 -3.768804 -3.268728 -1.167576 10 6 0 -2.811345 -2.089345 -1.132678 11 6 0 -5.467708 -2.296177 0.453437 12 7 0 -3.359960 -0.978506 -1.908115 13 7 0 -5.527110 -1.812591 -1.959729 14 7 0 -5.097370 0.378146 -2.554671 15 8 0 -5.893278 -4.591964 1.141472 16 8 0 -3.707265 -3.812998 1.197885 17 8 0 -5.248124 -3.178942 2.706209 18 8 0 -7.456980 -3.694544 -1.187246 19 8 0 -4.032726 -6.191094 -1.575918 20 8 0 -1.604744 -2.513004 -1.717506 21 8 0 -4.808353 -1.158082 0.677494 22 8 0 -4.812498 -7.729372 0.607287 23 1 0 -3.951973 -6.200445 1.710867 24 1 0 -2.886725 -6.963579 0.508263 25 1 0 -5.890245 -4.507361 -2.228435 26 1 0 -6.411896 -5.979133 -0.232642 27 1 0 -2.368344 -4.553177 -0.124956 28 1 0 -3.629318 -3.706556 -2.159996 29 1 0 -2.667373 -1.755848 -0.106736 30 1 0 -6.567182 -2.219948 0.576624 31 1 0 -2.804881 -0.140618 -1.876941 32 1 0 -6.506468 -1.580318 -2.042964 33 1 0 -6.063543 0.504973 -2.794467 34 1 0 -4.452644 1.073502 -2.882249 35 1 0 -8.005704 -4.434738 -1.446808 36 1 0 -4.085340 -5.549433 -2.282904 37 1 0 -0.884315 -1.987692 -1.370089 38 1 0 -4.634211 -8.339055 1.321674 39 1 0 -4.514948 -2.618690 2.965964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.398489 0.000000 3 C 6.530619 3.441312 0.000000 4 C 2.405170 2.453632 4.355981 0.000000 5 C 3.691017 2.876819 3.891785 1.524137 0.000000 6 C 4.859132 2.357217 2.534400 2.465232 1.536286 7 C 5.126247 2.829304 1.522142 2.969295 2.536237 8 C 4.229173 2.363309 2.513758 2.482053 2.913528 9 C 2.789506 2.866167 3.867135 1.528797 2.474187 10 C 2.458723 3.649958 5.036244 2.544451 3.851889 11 C 3.060359 1.544989 4.623895 1.572438 2.545055 12 N 1.334734 4.465051 6.267132 2.807503 4.199935 13 N 1.337032 3.752954 5.753478 1.454890 2.455602 14 N 1.332382 5.501693 7.835767 3.597536 4.763569 15 O 5.134484 1.408314 2.882825 2.828131 2.441666 16 O 4.566230 1.419884 2.877273 2.835556 3.427499 17 O 5.388240 1.372752 4.211628 3.714919 4.137337 18 O 4.122273 3.507329 4.988499 2.383705 1.411784 19 O 5.457433 4.147059 2.340221 3.586892 2.969521 20 O 3.532887 4.745855 5.320018 3.714908 4.789398 21 O 2.796014 2.430687 5.557301 2.424176 3.732531 22 O 7.441928 4.335139 1.415877 5.142483 4.281049 23 H 6.647222 2.969897 1.088297 4.484740 4.217038 24 H 6.926858 4.211259 1.094345 4.959057 4.653764 25 H 3.909918 3.838567 4.141184 2.159899 1.095617 26 H 5.775970 3.266500 2.755455 3.419995 2.163968 27 H 4.825111 3.277807 2.730670 3.438265 3.924010 28 H 3.092027 3.827141 4.120364 2.154303 2.666464 29 H 2.978095 3.306302 5.109435 2.930529 4.303451 30 H 3.570636 2.105912 5.160349 2.159516 2.646129 31 H 1.987706 5.179040 7.087210 3.750888 5.183106 32 H 1.998357 4.161543 6.322637 2.088592 2.664734 33 H 2.032076 5.846618 8.249072 3.906231 4.849858 34 H 2.040949 6.258840 8.531368 4.432707 5.662832 35 H 4.979072 4.182693 5.129982 3.220864 1.945933 36 H 4.793506 4.322778 3.197701 3.193994 2.700587 37 H 4.033350 5.224363 5.932049 4.450419 5.626411 38 H 8.279848 4.888176 1.940552 5.977822 5.174757 39 H 5.378200 1.888335 4.648807 4.032679 4.728339 6 7 8 9 10 6 C 0.000000 7 C 1.544412 0.000000 8 C 2.449588 1.546840 0.000000 9 C 2.888415 2.522566 1.532953 0.000000 10 C 4.328732 3.880704 2.530165 1.519504 0.000000 11 C 2.908950 3.587177 2.919886 2.541616 3.100774 12 N 5.089901 4.962458 3.795373 2.441449 1.461590 13 N 3.774220 4.303622 3.757220 2.416503 2.852366 14 N 6.034765 6.425348 5.552192 4.121749 3.651915 15 O 1.418959 2.397553 2.771224 3.405297 4.575278 16 O 2.777420 2.405492 1.416965 2.428049 3.034003 17 O 3.503263 3.989755 3.529517 4.147609 4.675700 18 O 2.457516 3.802899 4.216807 3.712727 4.915441 19 O 2.458654 1.413136 2.463664 2.962536 4.302625 20 O 5.132686 4.307668 3.032859 2.357265 1.406200 21 O 4.161670 4.573924 3.529798 2.989946 2.851669 22 O 2.870000 2.392749 3.751445 4.912919 6.232335 23 H 2.805694 2.145620 2.665409 4.112657 5.127175 24 H 3.460684 2.122220 2.772116 4.151918 5.143591 25 H 2.159771 2.723631 3.259557 2.675845 4.065355 26 H 1.087917 2.172715 3.417542 3.899530 5.376289 27 H 3.420901 2.180081 1.089135 2.167522 2.698559 28 H 3.233294 2.711060 2.158378 1.093639 2.083226 29 H 4.561185 4.163448 2.669465 2.151126 1.088350 30 H 3.110458 4.172618 3.831289 3.460216 4.128569 31 H 6.033424 5.855170 4.579395 3.349242 2.086027 32 H 4.084623 4.900938 4.551389 3.333443 3.839488 33 H 6.222906 6.816488 6.117433 4.706743 4.479824 34 H 6.890184 7.141176 6.149678 4.718337 3.969693 35 H 2.692883 4.063651 4.771270 4.403279 5.707969 36 H 2.721761 1.972194 2.593735 2.558469 3.862420 37 H 5.906379 5.057936 3.675818 3.162648 1.944258 38 H 3.709357 3.222104 4.434794 5.714324 6.957410 39 H 4.193654 4.436854 3.666045 4.250345 4.470048 11 12 13 14 15 11 C 0.000000 12 N 3.428671 0.000000 13 N 2.461860 2.322693 0.000000 14 N 4.042013 2.297201 2.310402 0.000000 15 O 2.434161 5.364212 4.180484 6.244753 0.000000 16 O 2.440104 4.219266 4.157403 5.794804 2.321341 17 O 2.429501 5.449686 4.869880 6.352359 2.204826 18 O 2.933338 4.968107 2.804082 4.901471 2.945073 19 O 4.620371 5.266312 4.642390 6.726540 3.661021 20 O 4.436496 2.339188 3.991768 4.610643 5.557639 21 O 1.334245 2.969086 2.810683 3.590323 3.630962 22 O 5.474721 7.349239 6.489109 8.706950 3.361066 23 H 4.372859 6.380922 5.933599 7.923674 2.584586 24 H 5.333772 6.471780 6.292480 8.256479 3.881349 25 H 3.501472 4.354052 2.732372 4.960168 3.370970 26 H 3.863464 6.093258 4.596275 6.894548 2.020245 27 H 3.877453 4.115973 4.566728 6.137511 3.745731 28 H 3.492689 2.752863 2.688648 4.358409 4.099897 29 H 2.906480 2.080602 3.408065 4.056008 4.473035 30 H 1.108977 4.242803 2.771421 4.326135 2.529755 31 H 4.143397 1.005555 3.195759 2.446209 6.201895 32 H 2.797051 3.206381 1.009960 2.466370 4.425681 33 H 4.330166 3.208690 2.521041 1.003533 6.442001 34 H 4.848906 2.520641 3.214817 1.003244 7.096708 35 H 3.824369 5.808725 3.644471 5.731459 3.344586 36 H 4.470142 4.643276 4.018349 6.019489 3.988952 37 H 4.942458 2.727039 4.683362 4.974962 6.178987 38 H 6.161568 8.138362 7.359321 9.551448 3.957071 39 H 2.706392 5.270754 5.092810 6.308537 3.020327 16 17 18 19 20 16 O 0.000000 17 O 2.247513 0.000000 18 O 4.445587 4.505983 0.000000 19 O 3.668140 5.374650 4.255507 0.000000 20 O 3.822314 5.769484 5.993820 4.409478 0.000000 21 O 2.920921 2.897060 4.114136 5.568723 4.223145 22 O 4.111974 5.030075 5.147180 2.782216 6.550179 23 H 2.454167 3.435141 5.192656 3.287790 5.555218 24 H 3.327916 4.972992 5.869290 2.500772 5.138594 25 H 4.121555 5.150507 2.049244 2.590582 4.754370 26 H 3.748811 4.222828 2.687529 2.740396 6.109631 27 H 2.022494 4.265812 5.268768 2.749223 2.698445 28 H 3.360472 5.155469 3.949352 2.583954 2.391498 29 H 2.648637 4.074081 5.278862 4.867658 2.072932 30 H 3.332102 2.682297 2.465241 5.179470 5.474916 31 H 4.873933 6.017152 5.894751 6.181139 2.663449 32 H 4.829441 5.166592 2.470967 5.253265 5.000273 33 H 6.335282 6.670350 4.707523 7.102563 5.490803 34 H 6.409443 7.067314 5.885009 7.393050 4.725483 35 H 5.085031 5.140897 0.957265 4.345804 6.688694 36 H 3.908202 5.644692 4.001129 0.956205 3.961430 37 H 4.230281 6.089179 6.793136 5.255801 0.956906 38 H 4.621660 5.377787 5.986166 3.656714 7.235825 39 H 2.281409 0.958594 5.202131 5.798560 5.515011 21 22 23 24 25 21 O 0.000000 22 O 6.571666 0.000000 23 H 5.217918 2.072682 0.000000 24 H 6.117605 2.074813 1.778590 0.000000 25 H 4.564273 4.425404 4.705479 4.748016 0.000000 26 H 5.161611 2.515331 3.142838 3.734289 2.534052 27 H 4.257257 4.074099 2.931147 2.545530 4.102500 28 H 3.992016 5.024024 4.615969 4.275424 2.399535 29 H 2.357146 6.387048 4.970747 5.248505 4.739129 30 H 2.056991 5.782180 4.895936 6.004371 3.682236 31 H 3.402099 8.233535 7.135103 7.228326 5.358308 32 H 3.234621 6.906825 6.477829 6.970710 2.996951 33 H 4.049169 8.996748 8.349814 8.762390 5.047170 34 H 4.216428 9.476125 8.617290 8.862412 5.800018 35 H 5.046997 5.026975 5.433357 6.035005 2.256408 36 H 5.345153 3.692438 4.048680 3.350687 2.084841 37 H 4.503212 7.232394 6.053933 5.683072 5.669641 38 H 7.211911 0.955955 2.278282 2.367969 5.372408 39 H 2.730669 5.636574 3.836819 5.250664 5.695638 26 27 28 29 30 26 H 0.000000 27 H 4.288970 0.000000 28 H 4.077014 2.539332 0.000000 29 H 5.645657 2.813325 2.991066 0.000000 30 H 3.848441 4.854525 4.281371 3.986337 0.000000 31 H 7.057091 4.767671 3.670930 2.400313 4.949596 32 H 4.757708 5.444329 3.579466 4.303306 2.697231 33 H 6.980539 6.809234 4.905607 4.885610 4.363840 34 H 7.784519 6.603520 4.903924 4.346940 5.223206 35 H 2.529738 5.791472 4.493511 6.121277 3.326999 36 H 3.130668 2.932122 1.902435 4.597567 5.042014 37 H 6.912274 3.214717 3.333689 2.197522 6.011539 38 H 3.338457 4.643249 5.881486 7.017651 6.460259 39 H 5.012192 4.231305 5.314438 3.687752 3.174839 31 32 33 34 35 31 H 0.000000 32 H 3.975179 0.000000 33 H 3.446378 2.260393 0.000000 34 H 2.280319 3.459097 1.710534 0.000000 35 H 6.758183 3.278845 5.476214 6.710099 0.000000 36 H 5.573119 4.655460 6.389899 6.660134 4.160631 37 H 2.712407 5.676911 5.921708 4.938675 7.530478 38 H 8.988434 7.778603 9.859130 10.310294 5.854498 39 H 5.702534 5.489419 6.733348 6.916484 5.912356 36 37 38 39 36 H 0.000000 37 H 4.875017 0.000000 38 H 4.590886 7.851568 0.000000 39 H 6.026975 5.690431 5.953192 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.100840 0.058948 0.548010 2 6 0 0.750009 1.028743 -1.343331 3 6 0 3.303744 -0.975212 -0.200864 4 6 0 -0.733807 0.485320 0.533711 5 6 0 0.359877 0.914485 1.504621 6 6 0 1.706369 0.724931 0.789635 7 6 0 1.957982 -0.766882 0.479165 8 6 0 0.813114 -1.170190 -0.479654 9 6 0 -0.540454 -0.998203 0.219074 10 6 0 -1.679302 -1.590298 -0.594154 11 6 0 -0.660121 1.331674 -0.789472 12 7 0 -2.960799 -1.109833 -0.081159 13 7 0 -2.052281 0.655075 1.124909 14 7 0 -4.325595 0.552611 0.725527 15 8 0 1.745837 1.438985 -0.435932 16 8 0 0.888230 -0.353881 -1.635417 17 8 0 1.021790 1.716412 -2.499919 18 8 0 0.123098 2.253937 1.882694 19 8 0 1.993253 -1.561354 1.647293 20 8 0 -1.614828 -2.987427 -0.448312 21 8 0 -1.663634 1.067287 -1.628085 22 8 0 4.323976 -0.439963 0.622143 23 1 0 3.295075 -0.492782 -1.176352 24 1 0 3.436842 -2.053165 -0.334633 25 1 0 0.335874 0.282278 2.399112 26 1 0 2.511923 1.118650 1.405777 27 1 0 0.940557 -2.199900 -0.810820 28 1 0 -0.542688 -1.569615 1.151559 29 1 0 -1.589955 -1.288694 -1.636055 30 1 0 -0.597261 2.392048 -0.470904 31 1 0 -3.757812 -1.414414 -0.613268 32 1 0 -2.223035 1.569616 1.517945 33 1 0 -4.462732 1.376804 1.281385 34 1 0 -5.140818 0.009346 0.509255 35 1 0 0.739908 2.495334 2.573801 36 1 0 1.130416 -1.614437 2.055977 37 1 0 -2.013321 -3.403060 -1.212591 38 1 0 5.150873 -0.491401 0.145232 39 1 0 0.555684 1.266570 -3.206524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954879 0.2604476 0.2440691 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2258.4775609663 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2258.4386091695 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53520 LenP2D= 111287. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.84D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999870 0.016041 -0.001424 -0.000221 Ang= 1.85 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17467707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2394 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2403 2113. Error on total polarization charges = 0.00875 SCF Done: E(RwB97XD) = -1195.56453639 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53520 LenP2D= 111287. 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 -0.001547852 -0.004992435 -0.002064917 2 6 -0.001181353 -0.000433170 0.000277597 3 6 -0.001341970 -0.000596052 -0.001142040 4 6 0.000720776 0.002240567 -0.000598824 5 6 -0.000324921 0.000144990 0.000569770 6 6 0.000630050 -0.000387120 -0.000165769 7 6 -0.000376049 0.000927275 0.000582425 8 6 -0.000236595 -0.000803015 -0.000900290 9 6 0.000241787 -0.000314232 0.000670524 10 6 0.002135786 -0.002935402 0.000100493 11 6 0.000920527 0.002642315 -0.000402461 12 7 -0.000183722 -0.000973084 0.001980973 13 7 0.000997679 0.004892610 0.001452832 14 7 -0.002667417 0.001014542 -0.001212697 15 8 -0.000672095 0.000686782 -0.000020871 16 8 0.000271337 -0.000882761 0.000020028 17 8 0.002301819 -0.004744747 0.000818022 18 8 0.000124865 0.000148398 -0.000445532 19 8 0.000672175 -0.000216394 -0.000306526 20 8 -0.001662593 0.001707123 0.000526861 21 8 0.000808650 -0.000760839 0.000222967 22 8 0.000797542 0.000205142 0.000010618 23 1 0.000194036 0.000189116 0.000296585 24 1 0.000595740 -0.000005033 0.000211060 25 1 -0.000069123 -0.000015408 -0.000120699 26 1 -0.000157058 -0.000158211 0.000389553 27 1 0.000197893 0.000153098 0.000047921 28 1 -0.000319682 0.000154665 -0.000497047 29 1 -0.000986821 0.001001959 -0.000213974 30 1 -0.000214004 -0.000537413 -0.000316065 31 1 0.000280225 0.000877606 -0.000686583 32 1 0.001163716 -0.001192561 0.000335815 33 1 0.000297235 0.000147146 0.000622706 34 1 0.000470937 -0.000509762 0.000753284 35 1 -0.000094493 -0.000006204 -0.000121592 36 1 -0.000184477 -0.000410857 0.000264357 37 1 0.000380954 -0.000625954 0.000601128 38 1 -0.000327338 0.000122859 0.000085036 39 1 -0.001656164 0.004244459 -0.001624666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992435 RMS 0.001250605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005350366 RMS 0.000597295 Search for a local minimum. Step number 9 out of a maximum of 234 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 DE= -2.54D-03 DEPred=-1.90D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-01 DXNew= 5.0454D+00 2.1567D+00 Trust test= 1.34D+00 RLast= 7.19D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00508 0.00719 0.00887 0.00911 Eigenvalues --- 0.01037 0.01131 0.01256 0.01301 0.01334 Eigenvalues --- 0.01441 0.01619 0.01687 0.01787 0.02142 Eigenvalues --- 0.02337 0.02985 0.03127 0.03590 0.03629 Eigenvalues --- 0.04233 0.04349 0.04532 0.04852 0.05002 Eigenvalues --- 0.05193 0.05267 0.05344 0.05546 0.05613 Eigenvalues --- 0.05978 0.05997 0.06141 0.06192 0.06290 Eigenvalues --- 0.06505 0.06596 0.06907 0.07008 0.07326 Eigenvalues --- 0.07577 0.07603 0.08362 0.08591 0.09331 Eigenvalues --- 0.09903 0.10306 0.10913 0.11045 0.11509 Eigenvalues --- 0.12298 0.12870 0.13266 0.13603 0.13701 Eigenvalues --- 0.15079 0.15293 0.15922 0.15996 0.16002 Eigenvalues --- 0.16009 0.16074 0.16414 0.16423 0.17119 Eigenvalues --- 0.19083 0.20826 0.21876 0.22557 0.23753 Eigenvalues --- 0.24776 0.25184 0.25640 0.26167 0.26791 Eigenvalues --- 0.28431 0.29942 0.30610 0.31964 0.32420 Eigenvalues --- 0.32884 0.35075 0.35491 0.36666 0.37026 Eigenvalues --- 0.37215 0.37230 0.37230 0.37230 0.37242 Eigenvalues --- 0.37293 0.37337 0.37730 0.39404 0.39869 Eigenvalues --- 0.40459 0.41069 0.45197 0.46804 0.47693 Eigenvalues --- 0.47967 0.48072 0.48890 0.53409 0.54954 Eigenvalues --- 0.55470 0.55475 0.55482 0.55806 0.55940 Eigenvalues --- 0.69146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.07331637D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.08036810 RMS(Int)= 0.04763751 Iteration 2 RMS(Cart)= 0.03053009 RMS(Int)= 0.02098809 Iteration 3 RMS(Cart)= 0.02030914 RMS(Int)= 0.00285568 Iteration 4 RMS(Cart)= 0.00199917 RMS(Int)= 0.00202543 Iteration 5 RMS(Cart)= 0.00001016 RMS(Int)= 0.00202543 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00202543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52228 0.00087 -0.01915 0.00261 -0.01655 2.50573 R2 2.52662 -0.00535 0.05389 -0.01401 0.04325 2.56987 R3 2.51784 0.00112 -0.01073 0.00781 -0.00292 2.51492 R4 2.91961 0.00033 -0.02242 0.00209 -0.01966 2.89994 R5 2.66133 -0.00015 -0.01242 -0.00266 -0.01520 2.64613 R6 2.68319 0.00002 0.01730 -0.00056 0.01678 2.69997 R7 2.59413 -0.00097 -0.00454 -0.00425 -0.00879 2.58533 R8 2.87643 -0.00032 -0.00153 -0.00035 -0.00188 2.87456 R9 2.67562 -0.00056 0.01025 -0.00347 0.00679 2.68240 R10 2.05658 0.00035 -0.00497 0.00215 -0.00282 2.05376 R11 2.06801 0.00052 -0.00581 0.00321 -0.00260 2.06541 R12 2.88020 0.00031 0.00166 0.00088 0.00260 2.88280 R13 2.88901 -0.00006 0.00640 -0.00142 0.00305 2.89206 R14 2.97148 -0.00073 -0.01836 0.00102 -0.01728 2.95420 R15 2.74934 -0.00150 0.00840 -0.00292 0.00997 2.75932 R16 2.90316 0.00079 0.00404 0.00417 0.00819 2.91135 R17 2.66788 -0.00001 0.00242 -0.00202 0.00040 2.66828 R18 2.07042 0.00010 -0.00287 0.00101 -0.00186 2.06856 R19 2.91852 0.00009 -0.00485 0.00105 -0.00243 2.91608 R20 2.68144 0.00014 0.00220 -0.00073 0.00143 2.68288 R21 2.05586 0.00020 -0.00133 0.00123 -0.00009 2.05577 R22 2.92310 -0.00038 0.00301 -0.00250 0.00052 2.92363 R23 2.67044 0.00038 -0.00683 0.00282 -0.00401 2.66643 R24 2.89686 -0.00050 0.01143 -0.00272 0.00810 2.90496 R25 2.67768 -0.00038 -0.00212 -0.00083 -0.00299 2.67468 R26 2.05817 0.00016 -0.00414 0.00173 -0.00241 2.05576 R27 2.87145 -0.00086 -0.00499 -0.00103 -0.00875 2.86270 R28 2.06668 0.00035 -0.00659 0.00294 -0.00365 2.06303 R29 2.76201 0.00051 0.02776 0.00093 0.02447 2.78648 R30 2.65733 -0.00189 -0.00650 -0.00825 -0.01475 2.64258 R31 2.05668 -0.00003 -0.00419 0.00005 -0.00414 2.05255 R32 2.52136 -0.00021 0.02834 -0.00666 0.02168 2.54304 R33 2.09566 0.00014 -0.01084 0.00253 -0.00831 2.08735 R34 1.90022 0.00086 -0.00237 0.00264 0.00027 1.90049 R35 1.90855 -0.00143 0.00682 -0.00419 0.00263 1.91118 R36 1.89640 -0.00042 0.00450 -0.00111 0.00339 1.89979 R37 1.89586 -0.00030 0.00130 0.00025 0.00155 1.89741 R38 1.81148 0.00078 0.00248 0.00265 0.00513 1.81661 R39 1.80897 0.00009 -0.00013 -0.00019 -0.00031 1.80866 R40 1.80697 -0.00047 0.00196 -0.00142 0.00054 1.80750 R41 1.80829 0.00016 -0.00146 0.00016 -0.00130 1.80699 R42 1.80649 -0.00007 0.00116 -0.00055 0.00060 1.80710 A1 2.10776 0.00028 -0.01294 -0.00105 -0.02067 2.08710 A2 2.07567 0.00103 0.02150 0.00818 0.03241 2.10808 A3 2.09233 -0.00121 -0.01367 -0.00475 -0.01531 2.07702 A4 1.93616 0.00041 0.00994 0.00638 0.01681 1.95297 A5 1.93213 -0.00008 -0.00627 -0.00063 -0.00724 1.92489 A6 1.96548 -0.00068 -0.00297 -0.01086 -0.01390 1.95158 A7 1.92555 -0.00005 -0.00694 0.00389 -0.00311 1.92244 A8 1.83065 0.00035 -0.00144 0.00407 0.00264 1.83329 A9 1.87047 0.00006 0.00767 -0.00280 0.00484 1.87530 A10 1.90249 0.00011 -0.00191 0.00179 -0.00012 1.90236 A11 1.91000 -0.00022 -0.00103 -0.00155 -0.00260 1.90740 A12 1.87230 0.00023 0.00324 0.00314 0.00638 1.87868 A13 1.93818 0.00008 -0.00602 0.00148 -0.00455 1.93363 A14 1.93455 -0.00001 -0.00408 0.00181 -0.00227 1.93228 A15 1.90504 -0.00018 0.01012 -0.00663 0.00348 1.90851 A16 1.88977 -0.00033 0.01677 -0.00937 0.00730 1.89707 A17 1.92929 0.00033 -0.01809 -0.00353 -0.02169 1.90759 A18 1.93755 -0.00031 0.00604 -0.00598 0.00011 1.93766 A19 1.92111 -0.00015 -0.00846 0.00632 -0.00214 1.91897 A20 1.88754 0.00072 0.01101 0.00845 0.01812 1.90565 A21 1.89822 -0.00025 -0.00650 0.00444 -0.00127 1.89695 A22 1.87309 -0.00013 -0.00022 0.00631 0.00608 1.87917 A23 1.89378 -0.00018 0.01043 -0.00808 0.00230 1.89608 A24 1.91971 0.00011 0.00293 -0.00333 -0.00042 1.91930 A25 1.97001 0.00045 -0.01958 0.00919 -0.00984 1.96016 A26 1.90495 -0.00002 0.00274 -0.00123 0.00098 1.90593 A27 1.90197 -0.00022 0.00406 -0.00301 0.00102 1.90300 A28 1.93428 0.00012 -0.00096 0.00297 0.00173 1.93601 A29 1.94363 -0.00022 0.00463 -0.00414 0.00040 1.94403 A30 1.91851 0.00018 -0.01432 0.00848 -0.00575 1.91275 A31 1.88381 0.00007 0.00222 -0.00211 0.00039 1.88420 A32 1.92069 -0.00008 0.00084 0.00125 0.00208 1.92277 A33 1.86131 -0.00008 0.00828 -0.00697 0.00128 1.86259 A34 1.94556 -0.00001 0.00497 -0.00291 0.00211 1.94767 A35 1.91958 0.00011 -0.00597 0.00112 -0.00477 1.91481 A36 1.84449 -0.00031 0.00832 -0.00612 0.00208 1.84656 A37 1.82955 -0.00013 -0.00056 -0.00042 -0.00130 1.82826 A38 1.96162 0.00027 -0.00446 0.00785 0.00352 1.96514 A39 1.96522 0.00009 -0.00257 0.00055 -0.00187 1.96335 A40 1.91956 0.00019 -0.00018 0.00333 0.00280 1.92237 A41 1.89247 0.00017 0.00477 -0.00220 0.00251 1.89498 A42 1.92663 0.00004 -0.00921 0.00379 -0.00481 1.92182 A43 1.93259 -0.00040 0.00359 -0.00350 -0.00045 1.93214 A44 1.92622 0.00009 -0.00516 0.00093 -0.00387 1.92235 A45 1.86549 -0.00011 0.00650 -0.00256 0.00386 1.86936 A46 1.89057 0.00051 -0.00848 0.00509 -0.00226 1.88831 A47 1.97521 -0.00081 -0.01733 -0.00908 -0.03221 1.94300 A48 1.90845 0.00003 0.02005 -0.00201 0.01790 1.92635 A49 1.95424 0.00006 -0.02113 0.00622 -0.01277 1.94147 A50 1.90903 -0.00024 0.01378 -0.00222 0.01125 1.92029 A51 1.82472 0.00044 0.01670 0.00168 0.01996 1.84468 A52 1.91899 -0.00077 -0.04029 -0.00223 -0.05603 1.86296 A53 1.87264 0.00053 0.03654 0.00198 0.04133 1.91397 A54 1.92073 0.00019 -0.01285 0.00252 -0.00862 1.91212 A55 1.90753 0.00022 -0.03648 0.00534 -0.02370 1.88383 A56 1.89324 -0.00017 0.01902 -0.00958 0.01045 1.90369 A57 1.95073 -0.00002 0.03279 0.00213 0.03252 1.98324 A58 1.81203 -0.00018 0.02187 -0.00518 0.01650 1.82852 A59 2.00677 -0.00030 -0.01934 -0.00693 -0.02680 1.97998 A60 1.81185 -0.00010 0.01021 -0.00161 0.00855 1.82039 A61 1.96817 0.00016 0.00832 0.00869 0.01761 1.98578 A62 1.84999 -0.00015 0.01272 -0.00690 0.00529 1.85528 A63 1.99616 0.00049 -0.02727 0.00986 -0.01761 1.97856 A64 2.14754 0.00005 -0.01216 0.00197 -0.02530 2.12224 A65 2.01697 -0.00053 0.04781 -0.00300 0.05106 2.06803 A66 1.99286 0.00056 -0.01837 0.01182 -0.00032 1.99254 A67 2.07528 0.00051 -0.00944 0.00574 -0.00998 2.06530 A68 2.02534 0.00039 -0.04738 0.00863 -0.04360 1.98174 A69 2.00095 -0.00077 -0.03318 -0.00537 -0.04452 1.95643 A70 2.09869 0.00061 0.00035 0.00603 0.00383 2.10252 A71 2.11483 -0.00103 0.02032 -0.00462 0.01315 2.12798 A72 2.04103 0.00057 -0.04965 0.01195 -0.04041 2.00063 A73 1.97169 -0.00015 -0.00527 -0.00389 -0.00960 1.96209 A74 1.96929 0.00004 -0.00669 0.00003 -0.00631 1.96298 A75 1.86472 -0.00130 -0.01055 -0.01788 -0.02843 1.83629 A76 1.90131 0.00011 -0.00141 -0.00129 -0.00270 1.89861 A77 1.94120 0.00014 -0.00305 0.00303 -0.00002 1.94118 A78 1.90670 0.00041 -0.00371 0.00169 -0.00202 1.90467 A79 1.88910 0.00024 -0.00609 0.00202 -0.00407 1.88503 D1 -0.38132 0.00054 -0.21044 0.00690 -0.20200 -0.58333 D2 -2.97364 0.00023 -0.24014 -0.01824 -0.25767 3.05188 D3 2.89109 -0.00022 -0.16016 -0.01366 -0.17247 2.71862 D4 0.29877 -0.00054 -0.18986 -0.03880 -0.22813 0.07064 D5 0.56317 -0.00072 0.03052 -0.02526 0.00354 0.56671 D6 3.06127 -0.00080 -0.13455 -0.01314 -0.14681 2.91446 D7 -2.71048 0.00022 -0.01812 -0.00354 -0.02189 -2.73237 D8 -0.21238 0.00014 -0.18319 0.00858 -0.17224 -0.38462 D9 3.02513 0.00083 -0.35766 0.07081 -0.28679 2.73834 D10 0.14613 0.00008 -0.19818 0.00892 -0.18997 -0.04384 D11 0.01318 -0.00004 -0.30786 0.05016 -0.25699 -0.24381 D12 -2.86583 -0.00079 -0.14838 -0.01173 -0.16017 -3.02599 D13 -1.06728 0.00006 0.00486 -0.00675 -0.00166 -1.06894 D14 3.05761 0.00016 -0.00984 -0.00974 -0.01918 3.03843 D15 0.86400 -0.00019 0.02983 -0.01669 0.01334 0.87734 D16 1.07652 0.00022 -0.00143 0.00222 0.00097 1.07749 D17 -1.08177 0.00032 -0.01614 -0.00077 -0.01655 -1.09832 D18 3.00780 -0.00004 0.02354 -0.00771 0.01597 3.02378 D19 -3.11309 -0.00021 0.00198 -0.00913 -0.00707 -3.12016 D20 1.01180 -0.00011 -0.01273 -0.01212 -0.02459 0.98722 D21 -1.18181 -0.00047 0.02694 -0.01907 0.00793 -1.17387 D22 1.11856 0.00012 -0.02751 0.00647 -0.02104 1.09752 D23 -1.02904 -0.00002 -0.02158 0.00014 -0.02126 -1.05030 D24 -3.03795 -0.00025 -0.02650 -0.00059 -0.02684 -3.06479 D25 -1.13362 -0.00035 0.01114 -0.01243 -0.00138 -1.13500 D26 1.01632 0.00008 0.01464 -0.00204 0.01284 1.02916 D27 2.99998 0.00050 0.01364 0.00318 0.01700 3.01699 D28 -1.34369 0.00301 0.40821 0.19028 0.59879 -0.74490 D29 2.83207 0.00266 0.39867 0.18594 0.58442 -2.86669 D30 0.78515 0.00252 0.40377 0.18081 0.58446 1.36961 D31 0.98858 0.00008 0.04222 0.00059 0.04298 1.03155 D32 3.01011 -0.00002 0.04084 -0.00097 0.03971 3.04982 D33 -1.14746 -0.00004 0.03946 -0.00337 0.03607 -1.11138 D34 -1.13418 0.00004 0.05147 -0.00139 0.05025 -1.08394 D35 0.88734 -0.00006 0.05009 -0.00296 0.04698 0.93433 D36 3.01297 -0.00008 0.04871 -0.00535 0.04334 3.05631 D37 3.08434 0.00025 0.03815 0.00557 0.04388 3.12822 D38 -1.17732 0.00015 0.03677 0.00400 0.04062 -1.13670 D39 0.94830 0.00013 0.03539 0.00161 0.03698 0.98528 D40 -3.03707 0.00035 0.10038 0.02326 0.12363 -2.91344 D41 -0.93151 0.00020 0.09405 0.02343 0.11749 -0.81403 D42 1.18922 0.00002 0.10000 0.01725 0.11725 1.30647 D43 1.08940 -0.00030 -0.01356 -0.00173 -0.01577 1.07363 D44 -3.05997 0.00007 -0.03119 0.00837 -0.02268 -3.08266 D45 -0.98094 -0.00025 -0.01833 -0.00210 -0.02030 -1.00124 D46 -1.01623 -0.00010 -0.00287 -0.00145 -0.00465 -1.02088 D47 1.11758 0.00026 -0.02050 0.00866 -0.01156 1.10602 D48 -3.08657 -0.00006 -0.00765 -0.00182 -0.00917 -3.09574 D49 -3.12434 0.00020 0.01349 -0.00071 0.01113 -3.11321 D50 -0.99053 0.00056 -0.00414 0.00940 0.00422 -0.98631 D51 1.08851 0.00024 0.00871 -0.00107 0.00660 1.09511 D52 -1.09832 0.00005 0.01537 -0.00224 0.01328 -1.08504 D53 3.00707 0.00015 0.06190 -0.00775 0.05265 3.05972 D54 0.98082 0.00008 0.03847 -0.00309 0.03608 1.01690 D55 1.01239 0.00015 -0.00137 -0.00858 -0.01000 1.00239 D56 -1.16541 0.00025 0.04517 -0.01409 0.02937 -1.13604 D57 3.09152 0.00018 0.02174 -0.00943 0.01280 3.10432 D58 3.08394 0.00019 -0.00749 0.00545 -0.00189 3.08205 D59 0.90614 0.00029 0.03904 -0.00006 0.03748 0.94362 D60 -1.12011 0.00022 0.01561 0.00460 0.02091 -1.09920 D61 1.04653 -0.00019 -0.00163 -0.00229 -0.00387 1.04266 D62 -3.05339 -0.00058 -0.00572 -0.00924 -0.01501 -3.06840 D63 -0.85663 0.00004 -0.02560 0.00397 -0.02186 -0.87849 D64 -1.04030 0.00011 -0.00553 0.00753 0.00196 -1.03834 D65 1.14297 -0.00027 -0.00962 0.00058 -0.00918 1.13379 D66 -2.94346 0.00034 -0.02950 0.01379 -0.01603 -2.95949 D67 -3.10529 -0.00053 -0.01005 -0.00906 -0.01804 -3.12333 D68 -0.92202 -0.00091 -0.01414 -0.01601 -0.02918 -0.95120 D69 1.27474 -0.00030 -0.03402 -0.00280 -0.03603 1.23871 D70 -2.88205 -0.00000 0.01909 0.02564 0.04721 -2.83484 D71 0.89445 -0.00032 0.18650 0.00881 0.19543 1.08988 D72 -0.81126 -0.00014 0.04962 0.01593 0.06765 -0.74360 D73 2.96524 -0.00046 0.21703 -0.00090 0.21588 -3.10207 D74 1.27479 -0.00005 0.04213 0.03091 0.07489 1.34968 D75 -1.23190 -0.00037 0.20954 0.01408 0.22312 -1.00878 D76 -1.11970 -0.00006 0.00761 0.00372 0.01144 -1.10827 D77 0.97762 -0.00003 0.01285 0.00028 0.01337 0.99098 D78 3.03648 -0.00016 0.01689 -0.00553 0.01154 3.04802 D79 3.07783 -0.00002 0.00655 0.00407 0.01048 3.08831 D80 -1.10803 0.00001 0.01179 0.00063 0.01241 -1.09562 D81 0.95083 -0.00012 0.01584 -0.00518 0.01059 0.96142 D82 0.96015 -0.00002 0.01248 0.00268 0.01498 0.97513 D83 3.05747 0.00001 0.01773 -0.00076 0.01691 3.07438 D84 -1.16685 -0.00012 0.02177 -0.00657 0.01509 -1.15176 D85 3.01936 -0.00010 -0.04530 -0.01437 -0.05974 2.95962 D86 -1.19016 -0.00010 -0.05061 -0.00624 -0.05669 -1.24685 D87 0.92920 0.00001 -0.05724 -0.00386 -0.06119 0.86801 D88 -3.11858 -0.00005 0.00704 -0.01296 -0.00591 -3.12449 D89 1.08858 -0.00010 0.01192 -0.01253 -0.00054 1.08804 D90 -1.05145 -0.00028 0.01802 -0.01746 0.00057 -1.05088 D91 1.03198 0.00010 0.00046 -0.00830 -0.00773 1.02425 D92 -1.04405 0.00005 0.00534 -0.00787 -0.00236 -1.04641 D93 3.09911 -0.00013 0.01145 -0.01280 -0.00125 3.09785 D94 -0.99285 0.00020 -0.01109 0.00054 -0.01060 -1.00346 D95 -3.06888 0.00015 -0.00622 0.00097 -0.00523 -3.07412 D96 1.07428 -0.00003 -0.00011 -0.00397 -0.00412 1.07015 D97 -1.05074 -0.00001 0.01197 0.00340 0.01545 -1.03530 D98 1.07612 0.00005 0.01512 0.00310 0.01810 1.09422 D99 3.13940 -0.00005 0.02158 -0.00020 0.02142 -3.12236 D100 3.11360 0.00025 -0.01871 0.01046 -0.00775 3.10586 D101 -1.05408 -0.00001 -0.01144 0.00682 -0.00500 -1.05908 D102 0.98401 -0.00002 -0.00597 0.00457 -0.00158 0.98242 D103 -1.07614 0.00022 -0.01623 0.00735 -0.00844 -1.08457 D104 1.03937 -0.00004 -0.00896 0.00372 -0.00569 1.03368 D105 3.07745 -0.00005 -0.00349 0.00147 -0.00227 3.07518 D106 1.06156 0.00051 -0.02357 0.01704 -0.00605 1.05551 D107 -3.10612 0.00026 -0.01630 0.01340 -0.00330 -3.10943 D108 -1.06804 0.00024 -0.01083 0.01115 0.00012 -1.06793 D109 -2.96356 -0.00015 -0.04955 -0.00606 -0.05562 -3.01917 D110 1.19390 -0.00008 -0.05853 -0.00305 -0.06168 1.13222 D111 -0.86761 -0.00016 -0.05294 -0.00832 -0.06116 -0.92877 D112 1.11289 0.00011 -0.00551 0.00532 -0.00013 1.11276 D113 -2.98011 -0.00051 -0.04934 0.00171 -0.05095 -3.03106 D114 -0.96588 -0.00008 -0.03259 0.00603 -0.02707 -0.99296 D115 -0.97840 0.00002 -0.01359 0.00813 -0.00478 -0.98318 D116 1.21178 -0.00060 -0.05742 0.00452 -0.05560 1.15618 D117 -3.05717 -0.00017 -0.04067 0.00884 -0.03173 -3.08890 D118 -3.04046 0.00035 -0.02065 0.01290 -0.00685 -3.04731 D119 -0.85027 -0.00027 -0.06448 0.00929 -0.05767 -0.90794 D120 1.16396 0.00015 -0.04773 0.01361 -0.03380 1.13017 D121 -1.05400 -0.00009 0.00178 0.00255 0.00426 -1.04974 D122 1.05345 0.00001 0.00677 0.00311 0.00905 1.06250 D123 -3.13105 -0.00017 0.00656 0.00065 0.00647 -3.12458 D124 -0.74306 0.00002 -0.16762 -0.01220 -0.17488 -0.91794 D125 -2.81583 -0.00014 -0.12316 -0.01852 -0.13849 -2.95432 D126 1.34136 -0.00056 -0.17783 -0.02384 -0.20038 1.14099 D127 -2.88593 -0.00009 -0.12617 -0.01686 -0.13951 -3.02544 D128 1.32448 -0.00025 -0.08171 -0.02318 -0.10312 1.22136 D129 -0.80151 -0.00067 -0.13638 -0.02850 -0.16501 -0.96652 D130 1.33223 -0.00010 -0.14192 -0.01840 -0.15826 1.17397 D131 -0.74055 -0.00025 -0.09746 -0.02473 -0.12187 -0.86242 D132 -2.86654 -0.00067 -0.15213 -0.03005 -0.18376 -3.05029 D133 0.47444 0.00000 0.26741 0.01389 0.27920 0.75363 D134 3.07354 0.00001 0.31587 0.03459 0.34771 -2.86194 D135 2.52564 0.00033 0.26570 0.01816 0.28430 2.80994 D136 -1.15844 0.00034 0.31416 0.03885 0.35280 -0.80563 D137 -1.62669 0.00034 0.29558 0.01807 0.31587 -1.31082 D138 0.97241 0.00035 0.34404 0.03876 0.38438 1.35680 D139 -2.68941 0.00016 0.15684 0.05993 0.21053 -2.47888 D140 1.51362 0.00065 0.20386 0.05851 0.26748 1.78110 D141 -0.58229 0.00073 0.18308 0.06560 0.24980 -0.33249 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.732448 0.001800 NO RMS Displacement 0.110741 0.001200 NO Predicted change in Energy=-3.643356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659565 -0.797477 -2.114448 2 6 0 -5.029549 -3.504069 1.377721 3 6 0 -3.873479 -6.667269 0.664480 4 6 0 -5.227004 -2.862192 -0.982530 5 6 0 -6.114460 -4.083490 -1.201715 6 6 0 -5.724364 -5.139739 -0.150207 7 6 0 -4.267197 -5.605929 -0.351609 8 6 0 -3.413231 -4.334122 -0.135228 9 6 0 -3.767363 -3.272976 -1.189582 10 6 0 -2.840553 -2.078170 -1.098457 11 6 0 -5.430091 -2.330636 0.473525 12 7 0 -3.363117 -1.063169 -2.031716 13 7 0 -5.563037 -1.795352 -1.921158 14 7 0 -5.086094 0.381823 -2.559926 15 8 0 -5.841214 -4.625663 1.168001 16 8 0 -3.657411 -3.843769 1.169851 17 8 0 -5.180485 -3.199408 2.702899 18 8 0 -7.464671 -3.686525 -1.087368 19 8 0 -4.054927 -6.189527 -1.618620 20 8 0 -1.560847 -2.441385 -1.529650 21 8 0 -4.754169 -1.197087 0.736506 22 8 0 -4.745937 -7.779194 0.532852 23 1 0 -3.933247 -6.246354 1.664680 24 1 0 -2.841132 -6.959098 0.455487 25 1 0 -5.946300 -4.492927 -2.202869 26 1 0 -6.402107 -5.988106 -0.216482 27 1 0 -2.355030 -4.579966 -0.191901 28 1 0 -3.625877 -3.680616 -2.192396 29 1 0 -2.862466 -1.677172 -0.089267 30 1 0 -6.520780 -2.234028 0.618982 31 1 0 -2.708586 -0.332776 -2.254303 32 1 0 -6.510530 -1.464086 -1.797232 33 1 0 -6.009020 0.477019 -2.946999 34 1 0 -4.449362 1.116547 -2.810723 35 1 0 -8.023290 -4.405400 -1.382674 36 1 0 -4.176407 -5.549782 -2.319218 37 1 0 -0.909928 -2.004032 -0.982494 38 1 0 -4.625558 -8.341429 1.296960 39 1 0 -4.839586 -2.305475 2.796615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.433708 0.000000 3 C 6.541775 3.442535 0.000000 4 C 2.422039 2.453931 4.361568 0.000000 5 C 3.707787 2.857664 3.896228 1.525512 0.000000 6 C 4.883367 2.343661 2.534332 2.475348 1.540618 7 C 5.136415 2.826584 1.521149 2.974454 2.540251 8 C 4.240107 2.364421 2.508971 2.484807 2.914935 9 C 2.789175 2.870115 3.869112 1.530414 2.483132 10 C 2.445652 3.599493 5.023416 2.514612 3.840629 11 C 3.105139 1.534584 4.611495 1.563296 2.519382 12 N 1.325976 4.512123 6.239862 2.794880 4.169069 13 N 1.359918 3.753255 5.768510 1.460167 2.461146 14 N 1.330837 5.532487 7.845822 3.609940 4.779257 15 O 5.179360 1.400270 2.879873 2.848134 2.446255 16 O 4.590296 1.428765 2.876497 2.838989 3.423284 17 O 5.408092 1.368099 4.229595 3.701117 4.110950 18 O 4.155733 3.469838 4.985024 2.386980 1.411994 19 O 5.448452 4.140004 2.339596 3.584624 2.975042 20 O 3.556188 4.649086 5.293446 3.730566 4.851746 21 O 2.880377 2.410219 5.541091 2.439515 3.733418 22 O 7.467263 4.367028 1.419467 5.167660 4.305786 23 H 6.670802 2.967213 1.086803 4.487101 4.201414 24 H 6.919308 4.192483 1.092969 4.954282 4.661556 25 H 3.914058 3.826081 4.152835 2.160071 1.094635 26 H 5.794942 3.255125 2.762484 3.426227 2.163559 27 H 4.828487 3.282426 2.719542 3.438615 3.924223 28 H 3.063834 3.840208 4.140427 2.167302 2.708653 29 H 2.846891 3.191529 5.146974 2.791636 4.195637 30 H 3.605473 2.100585 5.163709 2.152507 2.626888 31 H 2.010429 5.351221 7.071214 3.789166 5.174531 32 H 1.992753 4.054030 6.331444 2.065401 2.715288 33 H 2.034333 5.959163 8.285177 3.952343 4.884197 34 H 2.047553 6.263367 8.543796 4.447177 5.692261 35 H 4.986707 4.170690 5.150517 3.218823 1.944223 36 H 4.781189 4.310470 3.200469 3.180192 2.674860 37 H 4.098398 4.979157 5.765495 4.401543 5.608864 38 H 8.279497 4.854872 1.941254 5.964884 5.156573 39 H 5.140526 1.867077 4.950213 3.839527 4.557772 6 7 8 9 10 6 C 0.000000 7 C 1.543124 0.000000 8 C 2.447566 1.547117 0.000000 9 C 2.897405 2.528774 1.537238 0.000000 10 C 4.311467 3.877909 2.518946 1.514874 0.000000 11 C 2.892525 3.572214 2.907277 2.533494 3.039831 12 N 5.072868 4.927148 3.781311 2.399137 1.474541 13 N 3.787772 4.320090 3.775786 2.437832 2.858101 14 N 6.058199 6.434316 5.560374 4.120007 3.637294 15 O 1.419718 2.397429 2.771011 3.418891 4.542083 16 O 2.773875 2.406634 1.415380 2.429983 2.988280 17 O 3.492978 3.994428 3.530683 4.141706 4.602474 18 O 2.453318 3.801222 4.211902 3.721768 4.895855 19 O 2.458722 1.411014 2.460641 2.961931 4.318394 20 O 5.149645 4.327406 2.993024 2.382415 1.398392 21 O 4.155964 4.567168 3.521224 2.998819 2.793800 22 O 2.896655 2.394691 3.753792 4.922436 6.228429 23 H 2.779660 2.141749 2.677073 4.124961 5.118854 24 H 3.462651 2.125119 2.750771 4.141454 5.122324 25 H 2.163572 2.735932 3.273652 2.694958 4.086127 26 H 1.087867 2.173053 3.416964 3.906498 5.361916 27 H 3.415771 2.175888 1.087861 2.167550 2.704914 28 H 3.271578 2.739820 2.168923 1.091707 2.093148 29 H 4.492610 4.180577 2.713823 2.139187 1.086160 30 H 3.109515 4.170179 3.825714 3.454218 4.064229 31 H 6.052192 5.818561 4.582333 3.301427 2.097569 32 H 4.103800 4.927193 4.537910 3.341600 3.786042 33 H 6.281006 6.839024 6.147458 4.709141 4.470489 34 H 6.917014 7.160454 6.159677 4.728756 3.965644 35 H 2.709850 4.075855 4.776384 4.408240 5.688368 36 H 2.696093 1.970502 2.613442 2.574342 3.914952 37 H 5.805528 4.964165 3.523309 3.133375 1.935525 38 H 3.681370 3.213902 4.424863 5.710394 6.939213 39 H 4.183258 4.596950 3.840000 4.239751 4.383993 11 12 13 14 15 11 C 0.000000 12 N 3.486415 0.000000 13 N 2.457379 2.321199 0.000000 14 N 4.083821 2.309904 2.318532 0.000000 15 O 2.432790 5.391709 4.198922 6.288288 0.000000 16 O 2.432454 4.250692 4.169143 5.814464 2.319559 17 O 2.405655 5.502993 4.847641 6.366432 2.196970 18 O 2.900749 4.959490 2.808550 4.937359 2.933306 19 O 4.599912 5.189297 4.655610 6.718036 3.660840 20 O 4.358442 2.323731 4.072857 4.632422 5.510892 21 O 1.345720 3.100970 2.841719 3.670094 3.622567 22 O 5.491663 7.320805 6.518909 8.734024 3.398205 23 H 4.358008 6.391698 5.943557 7.944122 2.552188 24 H 5.303366 6.420329 6.302498 8.247526 3.866921 25 H 3.479232 4.297135 2.739190 4.962925 3.375118 26 H 3.846819 6.065109 4.603167 6.913727 2.021792 27 H 3.867593 4.095000 4.586471 6.138860 3.742312 28 H 3.490669 2.635506 2.716686 4.332520 4.134380 29 H 2.708588 2.097799 3.265406 3.910005 4.375758 30 H 1.104579 4.285785 2.749913 4.359640 2.546203 31 H 4.340401 1.005698 3.224594 2.501320 6.320950 32 H 2.659812 3.181498 1.011355 2.453182 4.385905 33 H 4.462966 3.195422 2.532769 1.005326 6.557343 34 H 4.861191 2.556939 3.242029 1.004065 7.123234 35 H 3.804576 5.771393 3.627004 5.738514 3.363913 36 H 4.442301 4.568785 4.022056 6.005781 3.973194 37 H 4.760098 2.829174 4.751428 5.061715 5.984577 38 H 6.120045 8.102278 7.354337 9.548968 3.911696 39 H 2.397098 5.199622 4.800104 5.997906 3.006480 16 17 18 19 20 16 O 0.000000 17 O 2.255037 0.000000 18 O 4.428881 4.452068 0.000000 19 O 3.665538 5.374311 4.263051 0.000000 20 O 3.694532 5.620574 6.049887 4.502990 0.000000 21 O 2.897514 2.838615 4.107389 5.564172 4.108655 22 O 4.132581 5.086489 5.173641 2.762855 6.549115 23 H 2.468472 3.452155 5.157271 3.286046 5.505435 24 H 3.298773 4.965752 5.870881 2.523382 5.098002 25 H 4.127427 5.130908 2.049409 2.607123 4.888174 26 H 3.748794 4.218054 2.680440 2.741498 6.143406 27 H 2.023006 4.274225 5.263889 2.741507 2.644585 28 H 3.366350 5.158709 3.994679 2.609202 2.497854 29 H 2.628965 3.935303 5.119961 4.911439 2.086369 30 H 3.330706 2.659146 2.431524 5.170422 5.409302 31 H 4.995215 6.237124 5.935463 6.043034 2.507720 32 H 4.754657 5.003153 2.520621 5.328385 5.052334 33 H 6.414649 6.791460 4.786674 7.072899 5.505651 34 H 6.409125 7.040031 5.927187 7.413191 4.758523 35 H 5.088389 5.121314 0.957100 4.357371 6.755895 36 H 3.918346 5.635076 3.975156 0.956488 4.138441 37 H 3.945363 5.766169 6.768046 5.273902 0.956219 38 H 4.602435 5.359569 5.950942 3.668366 7.224451 39 H 2.531847 0.961308 4.887096 5.932610 5.430025 21 22 23 24 25 21 O 0.000000 22 O 6.585261 0.000000 23 H 5.199088 2.071497 0.000000 24 H 6.077783 2.075289 1.778445 0.000000 25 H 4.574238 4.441237 4.699449 4.773984 0.000000 26 H 5.155361 2.551939 3.114600 3.751654 2.527657 27 H 4.249903 4.059157 2.952035 2.513100 4.116890 28 H 4.002427 5.047756 4.642684 4.286671 2.458520 29 H 2.119180 6.416320 5.010022 5.309986 4.680365 30 H 2.051822 5.822915 4.887491 5.991062 3.659985 31 H 3.725102 8.207812 7.199210 7.160215 5.271839 32 H 3.094498 6.958711 6.441840 6.981001 3.107535 33 H 4.236211 9.048192 8.413094 8.769735 5.025736 34 H 4.246014 9.507978 8.631796 8.858361 5.837508 35 H 5.046914 5.078657 5.422538 6.062587 2.234786 36 H 5.349505 3.664552 4.051640 3.386461 2.064704 37 H 4.287693 7.096741 5.843397 5.509085 5.748822 38 H 7.167445 0.956275 2.236929 2.408961 5.366948 39 H 2.340913 5.924103 4.199197 5.579508 5.568178 26 27 28 29 30 26 H 0.000000 27 H 4.285124 0.000000 28 H 4.115361 2.534928 0.000000 29 H 5.579372 2.948599 3.003288 0.000000 30 H 3.847751 4.849168 4.286832 3.767621 0.000000 31 H 7.055322 4.734673 3.471785 2.553128 5.138419 32 H 4.793463 5.436357 3.659288 4.033723 2.535943 33 H 7.029088 6.820213 4.851260 4.765288 4.508646 34 H 7.811491 6.610198 4.906448 4.210632 5.223026 35 H 2.548175 5.794617 4.529702 5.979150 3.313460 36 H 3.093116 2.963685 1.952676 4.657921 5.012317 37 H 6.828151 3.057580 3.413382 2.171888 5.839459 38 H 3.314327 4.639030 5.907465 7.031531 6.430541 39 H 5.008194 4.503061 5.315481 3.554165 2.752018 31 32 33 34 35 31 H 0.000000 32 H 3.992938 0.000000 33 H 3.468206 2.311139 0.000000 34 H 2.332474 3.454742 1.691183 0.000000 35 H 6.752191 3.333411 5.508394 6.730838 0.000000 36 H 5.419950 4.734291 6.330474 6.689993 4.121315 37 H 2.765098 5.685252 6.001302 5.060437 7.518419 38 H 8.967986 7.773351 9.883834 10.312972 5.849559 39 H 5.826189 4.960184 6.488370 6.580634 5.657925 36 37 38 39 36 H 0.000000 37 H 5.002905 0.000000 38 H 4.590400 7.691841 0.000000 39 H 6.094020 5.460288 6.223143 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.115631 0.045875 0.589398 2 6 0 0.750229 0.962942 -1.378312 3 6 0 3.300833 -0.994003 -0.147122 4 6 0 -0.739286 0.508680 0.518203 5 6 0 0.361400 1.001363 1.452515 6 6 0 1.711856 0.764847 0.749781 7 6 0 1.959658 -0.741534 0.524744 8 6 0 0.813813 -1.193739 -0.411270 9 6 0 -0.544784 -0.990295 0.278603 10 6 0 -1.673448 -1.566552 -0.551390 11 6 0 -0.650223 1.281530 -0.837771 12 7 0 -2.930871 -1.177897 0.113521 13 7 0 -2.059616 0.734370 1.099480 14 7 0 -4.342138 0.539281 0.742236 15 8 0 1.757561 1.409573 -0.514275 16 8 0 0.885238 -0.440820 -1.607644 17 8 0 0.993573 1.597793 -2.565512 18 8 0 0.136005 2.366316 1.735054 19 8 0 1.990946 -1.472015 1.731550 20 8 0 -1.596710 -2.962823 -0.545100 21 8 0 -1.638353 0.979931 -1.700092 22 8 0 4.333785 -0.463828 0.669463 23 1 0 3.305103 -0.525033 -1.127525 24 1 0 3.415384 -2.074844 -0.262197 25 1 0 0.338555 0.434522 2.388675 26 1 0 2.514038 1.191637 1.347953 27 1 0 0.943203 -2.239164 -0.682902 28 1 0 -0.568041 -1.532707 1.225742 29 1 0 -1.650059 -1.133702 -1.547301 30 1 0 -0.605756 2.354818 -0.580539 31 1 0 -3.734728 -1.702059 -0.187305 32 1 0 -2.249333 1.717425 1.242479 33 1 0 -4.514285 1.283868 1.395408 34 1 0 -5.159636 0.023229 0.471065 35 1 0 0.722098 2.635499 2.442215 36 1 0 1.140243 -1.455400 2.168470 37 1 0 -1.833035 -3.293548 -1.410620 38 1 0 5.137879 -0.442581 0.152314 39 1 0 0.183896 1.500044 -3.074414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4949693 0.2599370 0.2445710 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2259.3592560870 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2259.3202899502 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53529 LenP2D= 111290. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.28D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999829 0.018383 -0.000926 -0.001503 Ang= 2.12 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17193708. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2382 2120. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2394 2376. Error on total polarization charges = 0.00873 SCF Done: E(RwB97XD) = -1195.56729785 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53529 LenP2D= 111290. 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 -0.012001164 -0.016339528 -0.006239394 2 6 0.001872356 -0.002371524 0.006043433 3 6 -0.004233458 -0.002416169 -0.001782448 4 6 0.000212044 0.001700416 -0.002082362 5 6 -0.000269855 -0.001121307 0.001734002 6 6 0.000283076 -0.001287660 -0.001375434 7 6 0.000673787 0.002499669 0.001676972 8 6 -0.002686162 -0.001588082 -0.002785258 9 6 0.001290574 -0.003740587 0.007157708 10 6 0.000409714 -0.002398840 -0.008816560 11 6 0.002601221 0.008722519 0.000596607 12 7 0.006387921 0.002196462 0.010404122 13 7 0.007931967 0.014811671 0.003992010 14 7 -0.002901459 0.004919405 -0.004616586 15 8 -0.001775719 -0.001203617 -0.003705068 16 8 -0.002121441 -0.001191885 -0.000087083 17 8 0.003415920 -0.002035627 -0.000543384 18 8 0.000275218 0.000225107 -0.001138512 19 8 0.000527439 -0.000533018 -0.001755749 20 8 -0.001074276 0.000722027 -0.000430531 21 8 -0.002760276 -0.002601539 0.001464140 22 8 0.001875295 0.001127560 0.000845487 23 1 0.000808017 0.000589559 0.000812310 24 1 0.001348385 -0.000163093 -0.000039318 25 1 0.000238834 -0.000095504 -0.000553502 26 1 -0.000137638 -0.000331544 0.000589284 27 1 0.001020687 0.000352521 0.000001628 28 1 -0.000062390 -0.000786437 -0.001082097 29 1 0.000759969 0.002156878 0.000814188 30 1 -0.001836201 -0.001072106 -0.000885493 31 1 -0.001737834 0.002703510 -0.000142770 32 1 0.000328827 -0.001625662 -0.001253030 33 1 -0.000486517 -0.001938155 0.003229360 34 1 0.003096402 -0.002606145 0.001439795 35 1 -0.000327554 0.000027246 0.000108497 36 1 0.000020892 -0.000545077 0.000528486 37 1 0.000088441 -0.000246251 0.000418916 38 1 -0.000474697 0.000168716 -0.000387065 39 1 -0.000580344 0.005316091 -0.002155301 ------------------------------------------------------------------- Cartesian Forces: Max 0.016339528 RMS 0.003550062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014682068 RMS 0.001472034 Search for a local minimum. Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.76D-03 DEPred=-3.64D-03 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 5.0454D+00 5.0479D+00 Trust test= 7.58D-01 RLast= 1.68D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00507 0.00731 0.00888 0.00950 Eigenvalues --- 0.01132 0.01154 0.01260 0.01306 0.01330 Eigenvalues --- 0.01433 0.01625 0.01713 0.01835 0.02234 Eigenvalues --- 0.02405 0.02979 0.03146 0.03608 0.03665 Eigenvalues --- 0.04273 0.04359 0.04614 0.04904 0.05046 Eigenvalues --- 0.05254 0.05326 0.05359 0.05566 0.05688 Eigenvalues --- 0.05970 0.05989 0.06118 0.06162 0.06299 Eigenvalues --- 0.06530 0.06569 0.06893 0.06958 0.07309 Eigenvalues --- 0.07464 0.07671 0.08416 0.08667 0.09243 Eigenvalues --- 0.09887 0.10269 0.10880 0.11062 0.11428 Eigenvalues --- 0.12017 0.12316 0.13102 0.13598 0.13722 Eigenvalues --- 0.14880 0.15270 0.15909 0.15995 0.16006 Eigenvalues --- 0.16014 0.16084 0.16384 0.16447 0.17267 Eigenvalues --- 0.18933 0.20835 0.21450 0.22316 0.23672 Eigenvalues --- 0.24858 0.25203 0.25669 0.26170 0.26908 Eigenvalues --- 0.28435 0.29947 0.30608 0.31994 0.32348 Eigenvalues --- 0.32883 0.35144 0.35567 0.36773 0.37026 Eigenvalues --- 0.37219 0.37230 0.37230 0.37231 0.37242 Eigenvalues --- 0.37295 0.37430 0.37759 0.39378 0.39822 Eigenvalues --- 0.40549 0.41071 0.45203 0.46735 0.47695 Eigenvalues --- 0.47937 0.48032 0.48830 0.53409 0.54912 Eigenvalues --- 0.55472 0.55476 0.55536 0.55785 0.56002 Eigenvalues --- 0.69686 RFO step: Lambda=-2.62371303D-03 EMin= 2.62610233D-03 Quartic linear search produced a step of -0.20017. Iteration 1 RMS(Cart)= 0.02065554 RMS(Int)= 0.00054047 Iteration 2 RMS(Cart)= 0.00079604 RMS(Int)= 0.00025134 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00025134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50573 0.00325 0.00331 0.00304 0.00605 2.51178 R2 2.56987 -0.01468 -0.00866 -0.00501 -0.01412 2.55576 R3 2.51492 0.00041 0.00058 0.00018 0.00076 2.51568 R4 2.89994 0.00193 0.00394 0.00229 0.00617 2.90611 R5 2.64613 0.00337 0.00304 0.00287 0.00594 2.65207 R6 2.69997 -0.00115 -0.00336 0.00285 -0.00052 2.69946 R7 2.58533 -0.00220 0.00176 -0.00429 -0.00253 2.58280 R8 2.87456 -0.00007 0.00038 0.00012 0.00050 2.87505 R9 2.68240 -0.00192 -0.00136 -0.00167 -0.00303 2.67937 R10 2.05376 0.00093 0.00057 0.00056 0.00113 2.05489 R11 2.06541 0.00133 0.00052 0.00094 0.00146 2.06687 R12 2.88280 0.00116 -0.00052 0.00471 0.00417 2.88697 R13 2.89206 0.00177 -0.00061 0.00310 0.00294 2.89501 R14 2.95420 0.00145 0.00346 -0.00078 0.00269 2.95690 R15 2.75932 -0.00063 -0.00200 -0.00016 -0.00236 2.75696 R16 2.91135 -0.00056 -0.00164 0.00106 -0.00052 2.91082 R17 2.66828 0.00004 -0.00008 0.00031 0.00023 2.66851 R18 2.06856 0.00058 0.00037 0.00068 0.00106 2.06962 R19 2.91608 -0.00024 0.00049 -0.00164 -0.00129 2.91480 R20 2.68288 -0.00037 -0.00029 0.00295 0.00269 2.68556 R21 2.05577 0.00031 0.00002 0.00039 0.00041 2.05618 R22 2.92363 -0.00074 -0.00010 -0.00220 -0.00231 2.92132 R23 2.66643 0.00164 0.00080 0.00090 0.00170 2.66813 R24 2.90496 -0.00144 -0.00162 -0.00134 -0.00296 2.90200 R25 2.67468 0.00101 0.00060 0.00052 0.00108 2.67576 R26 2.05576 0.00091 0.00048 -0.00004 0.00044 2.05620 R27 2.86270 0.00170 0.00175 0.00388 0.00603 2.86873 R28 2.06303 0.00128 0.00073 0.00022 0.00095 2.06398 R29 2.78648 -0.00247 -0.00490 0.00828 0.00352 2.79000 R30 2.64258 -0.00103 0.00295 -0.00533 -0.00237 2.64021 R31 2.05255 0.00154 0.00083 0.00137 0.00219 2.05474 R32 2.54304 -0.00329 -0.00434 0.00115 -0.00319 2.53985 R33 2.08735 0.00160 0.00166 0.00042 0.00209 2.08944 R34 1.90049 0.00086 -0.00005 0.00117 0.00111 1.90161 R35 1.91118 -0.00099 -0.00053 -0.00050 -0.00102 1.91016 R36 1.89979 -0.00098 -0.00068 -0.00033 -0.00101 1.89878 R37 1.89741 -0.00031 -0.00031 -0.00027 -0.00058 1.89683 R38 1.81661 0.00453 -0.00103 0.00659 0.00557 1.82217 R39 1.80866 0.00014 0.00006 0.00012 0.00018 1.80884 R40 1.80750 -0.00075 -0.00011 -0.00032 -0.00042 1.80708 R41 1.80699 0.00019 0.00026 -0.00008 0.00018 1.80717 R42 1.80710 -0.00047 -0.00012 -0.00022 -0.00034 1.80676 A1 2.08710 0.00252 0.00414 0.00620 0.01021 2.09730 A2 2.10808 -0.00226 -0.00649 -0.00094 -0.00774 2.10034 A3 2.07702 -0.00007 0.00307 -0.00010 0.00265 2.07967 A4 1.95297 -0.00033 -0.00336 -0.00272 -0.00615 1.94682 A5 1.92489 0.00115 0.00145 0.00628 0.00779 1.93268 A6 1.95158 -0.00403 0.00278 -0.02087 -0.01804 1.93354 A7 1.92244 -0.00116 0.00062 -0.00552 -0.00489 1.91756 A8 1.83329 0.00397 -0.00053 0.02647 0.02596 1.85926 A9 1.87530 0.00049 -0.00097 -0.00315 -0.00417 1.87114 A10 1.90236 0.00044 0.00002 0.00174 0.00177 1.90413 A11 1.90740 -0.00021 0.00052 -0.00080 -0.00028 1.90712 A12 1.87868 -0.00010 -0.00128 0.00096 -0.00032 1.87836 A13 1.93363 0.00020 0.00091 0.00102 0.00194 1.93557 A14 1.93228 -0.00004 0.00046 0.00070 0.00116 1.93343 A15 1.90851 -0.00029 -0.00070 -0.00363 -0.00432 1.90419 A16 1.89707 -0.00136 -0.00146 -0.00196 -0.00341 1.89366 A17 1.90759 0.00106 0.00434 -0.00568 -0.00130 1.90629 A18 1.93766 -0.00012 -0.00002 -0.00206 -0.00219 1.93547 A19 1.91897 0.00051 0.00043 0.00597 0.00632 1.92528 A20 1.90565 0.00084 -0.00363 0.00582 0.00249 1.90814 A21 1.89695 -0.00093 0.00026 -0.00196 -0.00178 1.89516 A22 1.87917 0.00038 -0.00122 0.00271 0.00147 1.88064 A23 1.89608 -0.00080 -0.00046 0.00200 0.00153 1.89761 A24 1.91930 0.00014 0.00008 -0.00297 -0.00288 1.91642 A25 1.96016 0.00096 0.00197 0.00095 0.00286 1.96302 A26 1.90593 -0.00053 -0.00020 -0.00151 -0.00164 1.90429 A27 1.90300 -0.00014 -0.00020 -0.00122 -0.00142 1.90157 A28 1.93601 0.00028 -0.00035 -0.00353 -0.00380 1.93221 A29 1.94403 -0.00063 -0.00008 -0.00025 -0.00034 1.94369 A30 1.91275 0.00032 0.00115 0.00037 0.00150 1.91425 A31 1.88420 0.00010 -0.00008 0.00216 0.00203 1.88623 A32 1.92277 -0.00026 -0.00042 0.00011 -0.00032 1.92244 A33 1.86259 0.00017 -0.00026 0.00136 0.00112 1.86371 A34 1.94767 -0.00023 -0.00042 -0.00013 -0.00055 1.94712 A35 1.91481 0.00041 0.00095 0.00110 0.00204 1.91686 A36 1.84656 -0.00038 -0.00042 -0.00069 -0.00110 1.84547 A37 1.82826 -0.00002 0.00026 -0.00009 0.00021 1.82847 A38 1.96514 0.00022 -0.00071 0.00022 -0.00050 1.96465 A39 1.96335 0.00001 0.00037 -0.00037 -0.00000 1.96335 A40 1.92237 0.00038 -0.00056 0.00412 0.00361 1.92597 A41 1.89498 0.00061 -0.00050 0.00233 0.00185 1.89683 A42 1.92182 -0.00010 0.00096 0.00046 0.00136 1.92318 A43 1.93214 -0.00088 0.00009 -0.00604 -0.00593 1.92621 A44 1.92235 -0.00003 0.00077 -0.00177 -0.00104 1.92131 A45 1.86936 0.00002 -0.00077 0.00083 0.00006 1.86942 A46 1.88831 0.00048 0.00045 0.00062 0.00097 1.88929 A47 1.94300 -0.00214 0.00645 -0.00995 -0.00284 1.94016 A48 1.92635 0.00019 -0.00358 -0.00229 -0.00591 1.92044 A49 1.94147 0.00232 0.00256 0.00739 0.00962 1.95109 A50 1.92029 -0.00078 -0.00225 0.00185 -0.00035 1.91994 A51 1.84468 -0.00010 -0.00399 0.00242 -0.00171 1.84297 A52 1.86296 -0.00041 0.01122 0.00004 0.01248 1.87544 A53 1.91397 0.00121 -0.00827 0.01482 0.00642 1.92038 A54 1.91212 -0.00007 0.00172 -0.00417 -0.00253 1.90959 A55 1.88383 0.00056 0.00474 -0.00693 -0.00304 1.88078 A56 1.90369 -0.00111 -0.00209 -0.01350 -0.01560 1.88809 A57 1.98324 -0.00021 -0.00651 0.00898 0.00269 1.98594 A58 1.82852 -0.00183 -0.00330 -0.00127 -0.00459 1.82393 A59 1.97998 -0.00053 0.00536 -0.00711 -0.00165 1.97833 A60 1.82039 0.00068 -0.00171 -0.00020 -0.00198 1.81842 A61 1.98578 0.00179 -0.00353 0.01861 0.01503 2.00081 A62 1.85528 0.00007 -0.00106 -0.00690 -0.00793 1.84735 A63 1.97856 -0.00035 0.00352 -0.00441 -0.00084 1.97771 A64 2.12224 0.00004 0.00506 0.00825 0.01419 2.13643 A65 2.06803 -0.00203 -0.01022 -0.00309 -0.01373 2.05430 A66 1.99254 0.00256 0.00006 0.00802 0.00772 2.00026 A67 2.06530 0.00109 0.00200 0.01478 0.01636 2.08166 A68 1.98174 0.00032 0.00873 0.02029 0.02810 2.00984 A69 1.95643 -0.00015 0.00891 0.01230 0.02015 1.97658 A70 2.10252 -0.00050 -0.00077 0.01176 0.00954 2.11206 A71 2.12798 -0.00387 -0.00263 -0.00230 -0.00638 2.12160 A72 2.00063 0.00448 0.00809 0.01786 0.02447 2.02509 A73 1.96209 0.00069 0.00192 0.00031 0.00226 1.96436 A74 1.96298 0.00064 0.00126 0.00312 0.00435 1.96732 A75 1.83629 -0.00382 0.00569 -0.01996 -0.01427 1.82202 A76 1.89861 0.00055 0.00054 0.00193 0.00247 1.90107 A77 1.94118 0.00005 0.00000 -0.00039 -0.00039 1.94079 A78 1.90467 -0.00009 0.00040 -0.00185 -0.00144 1.90323 A79 1.88503 0.00064 0.00081 0.00144 0.00226 1.88729 D1 -0.58333 0.00243 0.04043 0.06671 0.10691 -0.47642 D2 3.05188 0.00045 0.05158 0.03434 0.08591 3.13779 D3 2.71862 0.00106 0.03452 0.02938 0.06373 2.78235 D4 0.07064 -0.00092 0.04567 -0.00299 0.04273 0.11337 D5 0.56671 -0.00181 -0.00071 -0.07596 -0.07685 0.48986 D6 2.91446 -0.00043 0.02939 -0.01525 0.01438 2.92884 D7 -2.73237 -0.00068 0.00438 -0.03939 -0.03515 -2.76752 D8 -0.38462 0.00070 0.03448 0.02133 0.05608 -0.32855 D9 2.73834 0.00238 0.05741 0.05049 0.10794 2.84628 D10 -0.04384 0.00113 0.03803 -0.04417 -0.00640 -0.05024 D11 -0.24381 0.00078 0.05144 0.01280 0.06449 -0.17932 D12 -3.02599 -0.00046 0.03206 -0.08186 -0.04984 -3.07584 D13 -1.06894 0.00030 0.00033 -0.01022 -0.00987 -1.07881 D14 3.03843 -0.00032 0.00384 -0.02825 -0.02444 3.01399 D15 0.87734 -0.00005 -0.00267 -0.01838 -0.02105 0.85629 D16 1.07749 -0.00060 -0.00019 -0.01472 -0.01490 1.06259 D17 -1.09832 -0.00122 0.00331 -0.03274 -0.02947 -1.12779 D18 3.02378 -0.00095 -0.00320 -0.02287 -0.02608 2.99770 D19 -3.12016 -0.00184 0.00142 -0.02808 -0.02667 3.13636 D20 0.98722 -0.00246 0.00492 -0.04610 -0.04123 0.94598 D21 -1.17387 -0.00219 -0.00159 -0.03624 -0.03785 -1.21172 D22 1.09752 0.00105 0.00421 0.00134 0.00556 1.10308 D23 -1.05030 0.00063 0.00426 -0.00086 0.00334 -1.04696 D24 -3.06479 -0.00151 0.00537 -0.00871 -0.00340 -3.06820 D25 -1.13500 -0.00066 0.00028 0.00311 0.00343 -1.13157 D26 1.02916 -0.00109 -0.00257 0.00017 -0.00241 1.02675 D27 3.01699 0.00328 -0.00340 0.02689 0.02347 3.04046 D28 -0.74490 0.00187 -0.11986 0.14845 0.02840 -0.71650 D29 -2.86669 0.00202 -0.11698 0.14666 0.02980 -2.83689 D30 1.36961 0.00116 -0.11699 0.14143 0.02450 1.39411 D31 1.03155 -0.00008 -0.00860 0.01257 0.00395 1.03551 D32 3.04982 0.00001 -0.00795 0.01307 0.00514 3.05496 D33 -1.11138 0.00003 -0.00722 0.01283 0.00561 -1.10577 D34 -1.08394 -0.00046 -0.01006 0.01074 0.00066 -1.08328 D35 0.93433 -0.00037 -0.00940 0.01123 0.00184 0.93617 D36 3.05631 -0.00036 -0.00868 0.01099 0.00232 3.05863 D37 3.12822 0.00006 -0.00878 0.01496 0.00616 3.13438 D38 -1.13670 0.00015 -0.00813 0.01546 0.00735 -1.12936 D39 0.98528 0.00017 -0.00740 0.01522 0.00782 0.99310 D40 -2.91344 0.00013 -0.02475 0.02314 -0.00160 -2.91504 D41 -0.81403 0.00027 -0.02352 0.02390 0.00039 -0.81364 D42 1.30647 -0.00000 -0.02347 0.02048 -0.00299 1.30348 D43 1.07363 -0.00042 0.00316 -0.00078 0.00236 1.07599 D44 -3.08266 0.00050 0.00454 0.00314 0.00759 -3.07507 D45 -1.00124 -0.00008 0.00406 0.00112 0.00509 -0.99615 D46 -1.02088 -0.00086 0.00093 -0.00349 -0.00249 -1.02337 D47 1.10602 0.00006 0.00231 0.00044 0.00274 1.10876 D48 -3.09574 -0.00052 0.00184 -0.00159 0.00024 -3.09551 D49 -3.11321 -0.00032 -0.00223 0.00389 0.00191 -3.11130 D50 -0.98631 0.00060 -0.00084 0.00781 0.00714 -0.97917 D51 1.09511 0.00002 -0.00132 0.00578 0.00464 1.09975 D52 -1.08504 0.00023 -0.00266 0.00725 0.00461 -1.08043 D53 3.05972 -0.00162 -0.01054 0.00395 -0.00625 3.05347 D54 1.01690 -0.00030 -0.00722 0.00852 0.00126 1.01816 D55 1.00239 0.00101 0.00200 0.00269 0.00469 1.00708 D56 -1.13604 -0.00085 -0.00588 -0.00061 -0.00617 -1.14221 D57 3.10432 0.00047 -0.00256 0.00396 0.00134 3.10566 D58 3.08205 0.00070 0.00038 0.00743 0.00787 3.08992 D59 0.94362 -0.00116 -0.00750 0.00413 -0.00299 0.94063 D60 -1.09920 0.00016 -0.00419 0.00870 0.00452 -1.09468 D61 1.04266 0.00028 0.00077 0.00877 0.00951 1.05218 D62 -3.06840 -0.00058 0.00300 0.01050 0.01352 -3.05488 D63 -0.87849 0.00024 0.00437 0.01219 0.01658 -0.86191 D64 -1.03834 0.00098 -0.00039 0.01103 0.01067 -1.02767 D65 1.13379 0.00012 0.00184 0.01276 0.01468 1.14847 D66 -2.95949 0.00094 0.00321 0.01445 0.01774 -2.94175 D67 -3.12333 0.00021 0.00361 0.00160 0.00496 -3.11837 D68 -0.95120 -0.00064 0.00584 0.00332 0.00897 -0.94223 D69 1.23871 0.00017 0.00721 0.00501 0.01202 1.25073 D70 -2.83484 0.00123 -0.00945 0.03555 0.02610 -2.80875 D71 1.08988 -0.00032 -0.03912 -0.02770 -0.06691 1.02297 D72 -0.74360 0.00002 -0.01354 0.03559 0.02211 -0.72150 D73 -3.10207 -0.00153 -0.04321 -0.02767 -0.07090 3.11022 D74 1.34968 0.00059 -0.01499 0.04509 0.03018 1.37986 D75 -1.00878 -0.00097 -0.04466 -0.01817 -0.06283 -1.07161 D76 -1.10827 -0.00029 -0.00229 -0.00357 -0.00587 -1.11414 D77 0.99098 -0.00039 -0.00268 -0.00339 -0.00609 0.98489 D78 3.04802 -0.00036 -0.00231 -0.00164 -0.00397 3.04405 D79 3.08831 -0.00012 -0.00210 -0.00837 -0.01045 3.07786 D80 -1.09562 -0.00022 -0.00248 -0.00819 -0.01068 -1.10630 D81 0.96142 -0.00020 -0.00212 -0.00644 -0.00855 0.95286 D82 0.97513 -0.00020 -0.00300 -0.00641 -0.00939 0.96575 D83 3.07438 -0.00030 -0.00339 -0.00623 -0.00961 3.06477 D84 -1.15176 -0.00027 -0.00302 -0.00448 -0.00749 -1.15925 D85 2.95962 -0.00025 0.01196 -0.00881 0.00317 2.96279 D86 -1.24685 0.00029 0.01135 -0.00355 0.00777 -1.23908 D87 0.86801 0.00014 0.01225 -0.00568 0.00658 0.87459 D88 -3.12449 0.00004 0.00118 0.00297 0.00415 -3.12034 D89 1.08804 -0.00032 0.00011 0.00177 0.00187 1.08991 D90 -1.05088 -0.00045 -0.00012 0.00214 0.00203 -1.04885 D91 1.02425 0.00057 0.00155 0.00407 0.00561 1.02986 D92 -1.04641 0.00022 0.00047 0.00287 0.00333 -1.04308 D93 3.09785 0.00009 0.00025 0.00325 0.00349 3.10134 D94 -1.00346 0.00045 0.00212 0.00116 0.00329 -1.00016 D95 -3.07412 0.00010 0.00105 -0.00004 0.00102 -3.07310 D96 1.07015 -0.00004 0.00083 0.00034 0.00117 1.07132 D97 -1.03530 -0.00013 -0.00309 0.00570 0.00257 -1.03272 D98 1.09422 -0.00011 -0.00362 0.00258 -0.00101 1.09321 D99 -3.12236 -0.00027 -0.00429 0.00455 0.00025 -3.12211 D100 3.10586 0.00020 0.00155 -0.00196 -0.00045 3.10541 D101 -1.05908 -0.00026 0.00100 -0.00537 -0.00435 -1.06342 D102 0.98242 0.00006 0.00032 -0.00276 -0.00242 0.98001 D103 -1.08457 0.00013 0.00169 -0.00159 0.00006 -1.08451 D104 1.03368 -0.00033 0.00114 -0.00501 -0.00384 1.02984 D105 3.07518 -0.00001 0.00046 -0.00239 -0.00191 3.07327 D106 1.05551 0.00040 0.00121 -0.00159 -0.00042 1.05509 D107 -3.10943 -0.00007 0.00066 -0.00500 -0.00432 -3.11374 D108 -1.06793 0.00026 -0.00002 -0.00239 -0.00239 -1.07031 D109 -3.01917 -0.00027 0.01113 -0.01569 -0.00455 -3.02373 D110 1.13222 0.00013 0.01235 -0.01520 -0.00284 1.12939 D111 -0.92877 -0.00001 0.01224 -0.01499 -0.00276 -0.93153 D112 1.11276 0.00050 0.00003 -0.00329 -0.00331 1.10944 D113 -3.03106 -0.00036 0.01020 -0.01058 -0.00002 -3.03108 D114 -0.99296 0.00044 0.00542 -0.00198 0.00350 -0.98945 D115 -0.98318 0.00006 0.00096 -0.00499 -0.00414 -0.98732 D116 1.15618 -0.00080 0.01113 -0.01227 -0.00085 1.15533 D117 -3.08890 -0.00000 0.00635 -0.00368 0.00268 -3.08622 D118 -3.04731 0.00061 0.00137 -0.00117 0.00008 -3.04723 D119 -0.90794 -0.00026 0.01154 -0.00845 0.00337 -0.90457 D120 1.13017 0.00055 0.00677 0.00014 0.00689 1.13706 D121 -1.04974 -0.00027 -0.00085 0.00056 -0.00026 -1.05000 D122 1.06250 0.00004 -0.00181 0.00341 0.00170 1.06421 D123 -3.12458 -0.00050 -0.00130 -0.00170 -0.00290 -3.12748 D124 -0.91794 0.00187 0.03501 -0.01313 0.02144 -0.89650 D125 -2.95432 0.00081 0.02772 -0.01262 0.01468 -2.93965 D126 1.14099 0.00029 0.04011 -0.03132 0.00858 1.14956 D127 -3.02544 0.00113 0.02793 -0.01217 0.01554 -3.00990 D128 1.22136 0.00007 0.02064 -0.01166 0.00877 1.23013 D129 -0.96652 -0.00045 0.03303 -0.03036 0.00267 -0.96385 D130 1.17397 0.00087 0.03168 -0.01986 0.01176 1.18573 D131 -0.86242 -0.00019 0.02439 -0.01935 0.00499 -0.85743 D132 -3.05029 -0.00071 0.03678 -0.03805 -0.00111 -3.05140 D133 0.75363 -0.00252 -0.05589 -0.01653 -0.07245 0.68119 D134 -2.86194 -0.00178 -0.06960 0.01163 -0.05774 -2.91967 D135 2.80994 -0.00102 -0.05691 -0.00273 -0.05989 2.75005 D136 -0.80563 -0.00029 -0.07062 0.02543 -0.04518 -0.85081 D137 -1.31082 -0.00162 -0.06323 -0.00450 -0.06803 -1.37885 D138 1.35680 -0.00089 -0.07694 0.02366 -0.05332 1.30348 D139 -2.47888 0.00019 -0.04214 0.04695 0.00542 -2.47346 D140 1.78110 -0.00028 -0.05354 0.04283 -0.01119 1.76991 D141 -0.33249 0.00086 -0.05000 0.05906 0.00892 -0.32357 Item Value Threshold Converged? Maximum Force 0.014682 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.137189 0.001800 NO RMS Displacement 0.020569 0.001200 NO Predicted change in Energy=-1.801484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.660395 -0.803851 -2.132625 2 6 0 -5.021051 -3.504882 1.389048 3 6 0 -3.880993 -6.680399 0.656288 4 6 0 -5.220903 -2.857766 -0.968897 5 6 0 -6.110541 -4.079310 -1.193178 6 6 0 -5.725907 -5.139458 -0.143991 7 6 0 -4.271927 -5.610367 -0.352124 8 6 0 -3.412553 -4.344195 -0.132854 9 6 0 -3.761539 -3.274355 -1.177810 10 6 0 -2.832037 -2.077286 -1.090780 11 6 0 -5.431193 -2.327869 0.488272 12 7 0 -3.359166 -1.040282 -1.999914 13 7 0 -5.557091 -1.790348 -1.904870 14 7 0 -5.086291 0.360502 -2.617493 15 8 0 -5.838250 -4.625818 1.176308 16 8 0 -3.652678 -3.853754 1.173564 17 8 0 -5.150953 -3.173850 2.708737 18 8 0 -7.461454 -3.681624 -1.088549 19 8 0 -4.066558 -6.189025 -1.623534 20 8 0 -1.556214 -2.428503 -1.539013 21 8 0 -4.776739 -1.188237 0.769958 22 8 0 -4.753439 -7.789429 0.517634 23 1 0 -3.937458 -6.265511 1.659842 24 1 0 -2.847614 -6.971099 0.446779 25 1 0 -5.936163 -4.486435 -2.194822 26 1 0 -6.407047 -5.985316 -0.211053 27 1 0 -2.354993 -4.593240 -0.191941 28 1 0 -3.627869 -3.677334 -2.184124 29 1 0 -2.847441 -1.680649 -0.078501 30 1 0 -6.525461 -2.249627 0.626087 31 1 0 -2.724744 -0.280629 -2.181706 32 1 0 -6.519569 -1.488972 -1.837407 33 1 0 -6.025655 0.467055 -2.957862 34 1 0 -4.446456 1.097381 -2.852331 35 1 0 -8.020396 -4.400315 -1.384005 36 1 0 -4.190336 -5.545846 -2.320271 37 1 0 -0.902796 -1.994660 -0.991877 38 1 0 -4.633970 -8.358714 1.276422 39 1 0 -4.822130 -2.268984 2.762379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.452845 0.000000 3 C 6.551285 3.452619 0.000000 4 C 2.426315 2.453284 4.364529 0.000000 5 C 3.703259 2.860917 3.893209 1.527720 0.000000 6 C 4.887482 2.349227 2.533506 2.478229 1.540341 7 C 5.140398 2.833008 1.521412 2.976201 2.536140 8 C 4.253262 2.368100 2.509986 2.485673 2.910943 9 C 2.796964 2.868497 3.870313 1.531971 2.483143 10 C 2.459670 3.602688 5.034005 2.516086 3.842809 11 C 3.128236 1.537847 4.623405 1.564722 2.521177 12 N 1.329176 4.507902 6.256088 2.798627 4.178108 13 N 1.352448 3.751914 5.769007 1.458920 2.460114 14 N 1.331241 5.567569 7.857779 3.618458 4.773856 15 O 5.190744 1.403414 2.884888 2.847636 2.446891 16 O 4.609587 1.428492 2.882642 2.835747 3.419566 17 O 5.412608 1.366761 4.256905 3.691855 4.118933 18 O 4.149411 3.482139 4.985661 2.390215 1.412114 19 O 5.441684 4.146243 2.339545 3.585854 2.968833 20 O 3.553563 4.662320 5.320015 3.733530 4.856610 21 O 2.930235 2.410354 5.565890 2.451168 3.740486 22 O 7.472004 4.380448 1.417863 5.172002 4.305065 23 H 6.688437 2.978016 1.087401 4.491128 4.200177 24 H 6.926359 4.198376 1.093742 4.955416 4.658175 25 H 3.897804 3.826878 4.143191 2.160336 1.095194 26 H 5.795759 3.260960 2.759778 3.429699 2.164565 27 H 4.841550 3.285105 2.721103 3.439327 3.920553 28 H 3.053796 3.839043 4.141306 2.164769 2.703188 29 H 2.876631 3.194700 5.158067 2.794948 4.200465 30 H 3.630321 2.102623 5.160026 2.148413 2.613355 31 H 2.005720 5.330959 7.095645 3.787262 5.183704 32 H 2.003266 4.088943 6.334944 2.077123 2.700405 33 H 2.039645 5.973370 8.291427 3.957025 4.877577 34 H 2.044120 6.284925 8.551259 4.448627 5.685077 35 H 4.978412 4.181828 5.147450 3.223186 1.946022 36 H 4.768929 4.314471 3.200438 3.180260 2.666131 37 H 4.103521 4.990952 5.791568 4.403582 5.613101 38 H 8.288442 4.870544 1.941206 5.970459 5.156790 39 H 5.112127 1.858239 4.978146 3.798435 4.536928 6 7 8 9 10 6 C 0.000000 7 C 1.542444 0.000000 8 C 2.446257 1.545895 0.000000 9 C 2.899333 2.529664 1.535670 0.000000 10 C 4.318309 3.886071 2.528537 1.518066 0.000000 11 C 2.896834 3.581195 2.919979 2.541537 3.051526 12 N 5.084207 4.943077 3.795340 2.414299 1.476404 13 N 3.787576 4.319167 3.776403 2.440266 2.858496 14 N 6.064395 6.437885 5.577545 4.127935 3.654495 15 O 1.421139 2.399752 2.770780 3.417756 4.546649 16 O 2.772591 2.407671 1.415952 2.424152 2.992748 17 O 3.511729 4.009760 3.530776 4.128658 4.584337 18 O 2.455523 3.799401 4.212594 3.723332 4.899532 19 O 2.458471 1.411915 2.460335 2.964288 4.325999 20 O 5.165433 4.348339 3.015486 2.389434 1.397137 21 O 4.165137 4.590112 3.554735 3.029244 2.834540 22 O 2.899274 2.395130 3.753764 4.923849 6.237576 23 H 2.778553 2.142217 2.679690 4.126771 5.131190 24 H 3.462440 2.125678 2.748773 4.140104 5.129691 25 H 2.162534 2.725516 3.261985 2.689319 4.081483 26 H 1.088084 2.172378 3.415609 3.909302 5.369108 27 H 3.415218 2.175968 1.088094 2.165587 2.713947 28 H 3.271348 2.740009 2.167665 1.092212 2.094971 29 H 4.500357 4.188879 2.723378 2.141018 1.087321 30 H 3.095712 4.162918 3.827976 3.455919 4.076605 31 H 6.063620 5.843564 4.602548 3.323424 2.104664 32 H 4.101659 4.923805 4.550972 3.351028 3.808078 33 H 6.280184 6.841088 6.160934 4.721542 4.489863 34 H 6.918834 7.160682 6.170516 4.731301 3.973402 35 H 2.710839 4.071857 4.775012 4.410007 5.692232 36 H 2.694313 1.970893 2.614135 2.578517 3.922694 37 H 5.819885 4.983338 3.543603 3.137611 1.933541 38 H 3.684224 3.215067 4.426543 5.712714 6.950320 39 H 4.183709 4.600836 3.830898 4.202466 4.340974 11 12 13 14 15 11 C 0.000000 12 N 3.484572 0.000000 13 N 2.455994 2.324330 0.000000 14 N 4.122144 2.307935 2.314226 0.000000 15 O 2.433035 5.393544 4.196737 6.310449 0.000000 16 O 2.441529 4.251204 4.166675 5.846992 2.317933 17 O 2.392631 5.471197 4.833672 6.392538 2.220119 18 O 2.905336 4.963471 2.805335 4.931314 2.942087 19 O 4.607655 5.210722 4.652870 6.702546 3.663554 20 O 4.374411 2.321685 4.067937 4.626350 5.526029 21 O 1.344030 3.115059 2.850647 3.737545 3.620620 22 O 5.503531 7.337100 6.519460 8.738490 3.408680 23 H 4.371367 6.405565 5.946215 7.969910 2.556444 24 H 5.313773 6.436037 6.301722 8.255532 3.869943 25 H 3.480430 4.307537 2.738001 4.939001 3.375431 26 H 3.849450 6.078073 4.603172 6.914099 2.023990 27 H 3.880413 4.111039 4.587348 6.154905 3.742491 28 H 3.494958 2.657099 2.713042 4.314965 4.132543 29 H 2.723215 2.088961 3.269535 3.952876 4.381039 30 H 1.105683 4.287635 2.748530 4.405087 2.534027 31 H 4.317967 1.006286 3.221503 2.485531 6.312753 32 H 2.701313 3.196229 1.010813 2.466450 4.403008 33 H 4.476698 3.209345 2.534604 1.004793 6.562305 34 H 4.884841 2.545274 3.235765 1.003757 7.135968 35 H 3.808467 5.778947 3.626444 5.726765 3.371619 36 H 4.447810 4.592775 4.018002 5.981306 3.973429 37 H 4.775799 2.821476 4.747396 5.068634 5.998561 38 H 6.134154 8.119049 7.356371 9.559911 3.923624 39 H 2.354993 5.131219 4.748945 5.993915 3.017083 16 17 18 19 20 16 O 0.000000 17 O 2.250301 0.000000 18 O 4.433233 4.473883 0.000000 19 O 3.667226 5.388485 4.254243 0.000000 20 O 3.712758 5.614362 6.053519 4.522222 0.000000 21 O 2.920854 2.800278 4.108372 5.589368 4.152275 22 O 4.139017 5.124698 5.175639 2.760018 6.572029 23 H 2.476720 3.482976 5.162235 3.286803 5.534043 24 H 3.300634 4.984067 5.870724 2.526591 5.123110 25 H 4.118326 5.136567 2.048920 2.592413 4.883556 26 H 3.747969 4.243500 2.681188 2.741257 6.159950 27 H 2.023716 4.271532 5.264113 2.743254 2.671842 28 H 3.362410 5.149113 3.987064 2.610613 2.503497 29 H 2.634095 3.912097 5.129641 4.919231 2.087978 30 H 3.335541 2.660994 2.422123 5.160025 5.423381 31 H 4.988599 6.178482 5.932806 6.084502 2.528217 32 H 4.783011 5.037791 2.501132 5.305988 5.060301 33 H 6.431881 6.792027 4.771519 7.065543 5.511198 34 H 6.430525 7.047354 5.919462 7.399052 4.744488 35 H 5.090859 5.146694 0.957197 4.346227 6.760008 36 H 3.919073 5.642700 3.961398 0.956265 4.155332 37 H 3.963233 5.756029 6.772828 5.291604 0.956312 38 H 4.611744 5.403852 5.955076 3.665959 7.250287 39 H 2.530503 0.964252 4.877626 5.930754 5.403113 21 22 23 24 25 21 O 0.000000 22 O 6.606054 0.000000 23 H 5.222547 2.071905 0.000000 24 H 6.104708 2.075296 1.776834 0.000000 25 H 4.583916 4.434640 4.692373 4.763480 0.000000 26 H 5.160645 2.553474 3.110889 3.751543 2.530556 27 H 4.287674 4.058529 2.954621 2.510945 4.104597 28 H 4.030149 5.047349 4.644414 4.287112 2.446013 29 H 2.164380 6.426928 5.023041 5.316463 4.678830 30 H 2.050676 5.817322 4.888122 5.987571 3.648028 31 H 3.707662 8.233111 7.214360 7.189326 5.291709 32 H 3.150595 6.954222 6.458589 6.982440 3.074556 33 H 4.265727 9.048047 8.426815 8.775971 5.012714 34 H 4.295825 9.509275 8.650490 8.862324 5.816403 35 H 5.047604 5.076942 5.423499 6.059569 2.238050 36 H 5.374210 3.661210 4.052550 3.389810 2.045972 37 H 4.331491 7.119370 5.872049 5.533262 5.743762 38 H 7.189758 0.956095 2.239115 2.409326 5.360950 39 H 2.267117 5.959775 4.239158 5.600946 5.543645 26 27 28 29 30 26 H 0.000000 27 H 4.284551 0.000000 28 H 4.116263 2.535328 0.000000 29 H 5.587354 2.956106 3.004907 0.000000 30 H 3.830170 4.853297 4.281550 3.787876 0.000000 31 H 7.070098 4.763874 3.514718 2.529542 5.119189 32 H 4.782761 5.448645 3.642948 4.076152 2.578261 33 H 7.023070 6.835984 4.850156 4.796290 4.524915 34 H 7.809281 6.620806 4.890244 4.238919 5.255864 35 H 2.547732 5.792669 4.522962 5.988354 3.301630 36 H 3.091236 2.967445 1.956079 4.665688 4.999889 37 H 6.843377 3.082433 3.417435 2.171291 5.856379 38 H 3.315027 4.639894 5.907871 7.044435 6.428190 39 H 5.016412 4.496325 5.279924 3.509435 2.732299 31 32 33 34 35 31 H 0.000000 32 H 3.997416 0.000000 33 H 3.472386 2.307686 0.000000 34 H 2.304982 3.466567 1.703619 0.000000 35 H 6.756631 3.306655 5.490656 6.719649 0.000000 36 H 5.467144 4.702841 6.319011 6.669419 4.105873 37 H 2.770034 5.702524 6.014053 5.057622 7.523375 38 H 8.992177 7.774624 9.887374 10.319859 5.849332 39 H 5.726829 4.964650 6.454111 6.557326 5.653669 36 37 38 39 36 H 0.000000 37 H 5.018314 0.000000 38 H 4.587509 7.718032 0.000000 39 H 6.080322 5.434232 6.271226 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.116017 0.037022 0.613246 2 6 0 0.753733 0.966014 -1.384211 3 6 0 3.309974 -0.992527 -0.139088 4 6 0 -0.737761 0.505993 0.508519 5 6 0 0.362408 0.993611 1.449681 6 6 0 1.715173 0.763970 0.749724 7 6 0 1.964312 -0.741527 0.524907 8 6 0 0.823322 -1.193580 -0.415083 9 6 0 -0.539262 -0.993301 0.264280 10 6 0 -1.672764 -1.568132 -0.565939 11 6 0 -0.647379 1.292766 -0.840989 12 7 0 -2.940010 -1.165935 0.076006 13 7 0 -2.056942 0.730034 1.089910 14 7 0 -4.343747 0.513167 0.808606 15 8 0 1.760673 1.411944 -0.514276 16 8 0 0.893898 -0.437508 -1.610196 17 8 0 0.968186 1.591568 -2.580342 18 8 0 0.133296 2.354662 1.748201 19 8 0 1.990862 -1.472581 1.732533 20 8 0 -1.613734 -2.963979 -0.555066 21 8 0 -1.633295 1.023298 -1.713785 22 8 0 4.338510 -0.468762 0.684392 23 1 0 3.319991 -0.521474 -1.119113 24 1 0 3.422807 -2.073645 -0.260434 25 1 0 0.337589 0.416337 2.380052 26 1 0 2.515700 1.190709 1.350537 27 1 0 0.954216 -2.238440 -0.689091 28 1 0 -0.566797 -1.533794 1.212982 29 1 0 -1.645518 -1.135806 -1.563245 30 1 0 -0.588173 2.361545 -0.563966 31 1 0 -3.754032 -1.650114 -0.263922 32 1 0 -2.239501 1.701184 1.302708 33 1 0 -4.506277 1.287224 1.428307 34 1 0 -5.157695 0.001677 0.519824 35 1 0 0.719964 2.620158 2.456408 36 1 0 1.139100 -1.453986 2.166811 37 1 0 -1.847973 -3.293013 -1.421900 38 1 0 5.146584 -0.447341 0.173829 39 1 0 0.133305 1.496932 -3.053417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926806 0.2588438 0.2442393 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.7844486543 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.7455479378 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53503 LenP2D= 111231. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.29D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002133 -0.000498 0.000034 Ang= -0.25 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17525667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 2407 1971. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2404 1967. Error on total polarization charges = 0.00877 SCF Done: E(RwB97XD) = -1195.56974095 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53503 LenP2D= 111231. 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 -0.009978209 -0.013398671 -0.000687536 2 6 0.001458057 -0.000561099 0.002829480 3 6 -0.002647115 -0.001599732 -0.001084932 4 6 -0.000062445 0.002791439 -0.001059101 5 6 -0.000286270 -0.000862428 0.001262364 6 6 0.000321519 0.000142791 -0.000755013 7 6 0.000481065 0.001708831 0.001263250 8 6 -0.001653017 0.000390600 -0.001508180 9 6 0.000354049 -0.000879989 0.003346269 10 6 -0.001874115 0.001055534 -0.006397489 11 6 0.001627390 0.005759952 0.000211489 12 7 0.001517781 -0.000032854 0.007056489 13 7 0.008490262 0.010405681 0.000030116 14 7 -0.001392810 0.003747941 -0.003192570 15 8 -0.001301453 -0.000230597 -0.000591222 16 8 -0.001363502 -0.001432478 -0.000394659 17 8 0.002520827 -0.004302790 -0.000235578 18 8 0.000486334 0.000520930 -0.000870340 19 8 0.000546774 -0.000419783 -0.001085093 20 8 -0.000971436 -0.000164102 0.000576485 21 8 -0.000677159 -0.003109478 0.000762477 22 8 0.001242966 0.000914551 0.000417760 23 1 0.000523483 0.000505996 0.000561476 24 1 0.000916595 -0.000182748 -0.000173896 25 1 0.000083378 0.000065167 -0.000293112 26 1 -0.000155559 -0.000086894 0.000752446 27 1 0.000954653 0.000182614 0.000116068 28 1 0.000081869 -0.000803540 -0.000998032 29 1 0.001520723 0.000805005 0.000942187 30 1 -0.001169706 -0.000990108 -0.000576238 31 1 -0.001038887 0.000795408 -0.000272941 32 1 0.001274292 -0.001014173 -0.000743665 33 1 0.000462548 -0.001420545 0.002354886 34 1 0.001462024 -0.001788140 0.000389458 35 1 -0.000041652 -0.000016707 0.000054902 36 1 0.000019256 -0.000426196 0.000313733 37 1 0.000281870 -0.000416243 0.000300843 38 1 -0.000349965 0.000204729 -0.000194830 39 1 -0.001664413 0.004142127 -0.002427748 ------------------------------------------------------------------- Cartesian Forces: Max 0.013398671 RMS 0.002581847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014005845 RMS 0.001154529 Search for a local minimum. Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.44D-03 DEPred=-1.80D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D+00 9.9881D-01 Trust test= 1.36D+00 RLast= 3.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00516 0.00708 0.00814 0.00889 Eigenvalues --- 0.01046 0.01091 0.01225 0.01266 0.01334 Eigenvalues --- 0.01366 0.01434 0.01661 0.01707 0.02174 Eigenvalues --- 0.02330 0.02960 0.03141 0.03491 0.03632 Eigenvalues --- 0.04262 0.04322 0.04602 0.04847 0.05045 Eigenvalues --- 0.05167 0.05332 0.05347 0.05519 0.05705 Eigenvalues --- 0.05963 0.05991 0.06136 0.06148 0.06269 Eigenvalues --- 0.06576 0.06601 0.06817 0.07016 0.07323 Eigenvalues --- 0.07520 0.07647 0.08360 0.08736 0.09267 Eigenvalues --- 0.09890 0.10300 0.10926 0.11070 0.11373 Eigenvalues --- 0.12465 0.12581 0.13181 0.13649 0.13752 Eigenvalues --- 0.14960 0.15018 0.15676 0.15939 0.16007 Eigenvalues --- 0.16018 0.16036 0.16282 0.16494 0.17135 Eigenvalues --- 0.18720 0.20761 0.21993 0.22444 0.23639 Eigenvalues --- 0.24652 0.25169 0.25638 0.26196 0.26820 Eigenvalues --- 0.28412 0.29945 0.30608 0.32084 0.32185 Eigenvalues --- 0.32881 0.35089 0.35664 0.36579 0.37037 Eigenvalues --- 0.37189 0.37229 0.37230 0.37231 0.37242 Eigenvalues --- 0.37283 0.37308 0.38038 0.39383 0.39962 Eigenvalues --- 0.40317 0.41040 0.45162 0.46831 0.47687 Eigenvalues --- 0.47934 0.48065 0.49240 0.52857 0.54648 Eigenvalues --- 0.55102 0.55473 0.55476 0.55640 0.55805 Eigenvalues --- 0.62980 RFO step: Lambda=-2.79841834D-03 EMin= 2.82537773D-03 Quartic linear search produced a step of 1.25209. Iteration 1 RMS(Cart)= 0.04476935 RMS(Int)= 0.00490724 Iteration 2 RMS(Cart)= 0.00521430 RMS(Int)= 0.00107486 Iteration 3 RMS(Cart)= 0.00010600 RMS(Int)= 0.00106946 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00106946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51178 0.00015 0.00757 -0.00565 0.00077 2.51255 R2 2.55576 -0.01401 -0.01768 -0.01865 -0.03626 2.51949 R3 2.51568 0.00047 0.00096 0.00264 0.00359 2.51927 R4 2.90611 0.00083 0.00772 -0.00145 0.00635 2.91246 R5 2.65207 0.00049 0.00744 -0.00476 0.00273 2.65480 R6 2.69946 -0.00086 -0.00064 0.00119 0.00046 2.69992 R7 2.58280 -0.00269 -0.00317 -0.00979 -0.01296 2.56984 R8 2.87505 -0.00028 0.00062 -0.00144 -0.00082 2.87423 R9 2.67937 -0.00146 -0.00380 -0.00225 -0.00605 2.67332 R10 2.05489 0.00068 0.00141 0.00104 0.00245 2.05734 R11 2.06687 0.00096 0.00183 0.00159 0.00342 2.07030 R12 2.88697 0.00018 0.00522 0.00109 0.00625 2.89323 R13 2.89501 -0.00040 0.00368 -0.00442 -0.00026 2.89475 R14 2.95690 0.00029 0.00337 -0.00326 0.00020 2.95710 R15 2.75696 -0.00166 -0.00295 -0.00537 -0.00685 2.75011 R16 2.91082 0.00001 -0.00066 0.00040 -0.00002 2.91080 R17 2.66851 -0.00035 0.00028 -0.00180 -0.00152 2.66699 R18 2.06962 0.00026 0.00132 0.00031 0.00163 2.07125 R19 2.91480 0.00024 -0.00161 0.00233 0.00106 2.91586 R20 2.68556 -0.00051 0.00336 -0.00077 0.00268 2.68824 R21 2.05618 0.00012 0.00051 -0.00002 0.00049 2.05667 R22 2.92132 -0.00073 -0.00289 -0.00373 -0.00662 2.91470 R23 2.66813 0.00113 0.00213 0.00136 0.00350 2.67163 R24 2.90200 -0.00150 -0.00371 -0.00483 -0.00885 2.89314 R25 2.67576 -0.00035 0.00135 -0.00340 -0.00222 2.67354 R26 2.05620 0.00088 0.00055 0.00227 0.00282 2.05902 R27 2.86873 -0.00091 0.00755 -0.00434 0.00349 2.87221 R28 2.06398 0.00123 0.00119 0.00304 0.00424 2.06822 R29 2.79000 -0.00354 0.00441 -0.00538 -0.00248 2.78752 R30 2.64021 -0.00077 -0.00297 -0.00396 -0.00693 2.63327 R31 2.05474 0.00115 0.00275 0.00329 0.00604 2.06077 R32 2.53985 -0.00281 -0.00400 -0.00247 -0.00646 2.53338 R33 2.08944 0.00102 0.00261 0.00076 0.00337 2.09281 R34 1.90161 -0.00001 0.00139 -0.00173 -0.00034 1.90126 R35 1.91016 -0.00156 -0.00128 -0.00285 -0.00413 1.90603 R36 1.89878 -0.00137 -0.00126 -0.00298 -0.00423 1.89455 R37 1.89683 -0.00048 -0.00073 -0.00082 -0.00155 1.89527 R38 1.82217 0.00318 0.00697 0.00881 0.01578 1.83795 R39 1.80884 0.00002 0.00023 -0.00018 0.00005 1.80889 R40 1.80708 -0.00051 -0.00053 -0.00037 -0.00090 1.80618 R41 1.80717 0.00017 0.00022 -0.00006 0.00016 1.80733 R42 1.80676 -0.00032 -0.00043 -0.00043 -0.00086 1.80590 A1 2.09730 0.00147 0.01278 0.00047 0.00922 2.10652 A2 2.10034 -0.00176 -0.00969 -0.00622 -0.01512 2.08523 A3 2.07967 0.00033 0.00332 0.00588 0.01011 2.08978 A4 1.94682 0.00021 -0.00770 0.00630 -0.00139 1.94544 A5 1.93268 0.00009 0.00975 0.00049 0.01021 1.94289 A6 1.93354 -0.00163 -0.02259 -0.01445 -0.03686 1.89668 A7 1.91756 -0.00010 -0.00612 0.00022 -0.00588 1.91168 A8 1.85926 0.00101 0.03251 0.00425 0.03685 1.89611 A9 1.87114 0.00045 -0.00522 0.00316 -0.00232 1.86881 A10 1.90413 0.00003 0.00221 -0.00118 0.00103 1.90516 A11 1.90712 -0.00020 -0.00036 -0.00206 -0.00243 1.90469 A12 1.87836 -0.00001 -0.00040 0.00029 -0.00011 1.87825 A13 1.93557 0.00024 0.00242 0.00231 0.00474 1.94030 A14 1.93343 0.00007 0.00145 0.00135 0.00280 1.93623 A15 1.90419 -0.00014 -0.00541 -0.00082 -0.00625 1.89794 A16 1.89366 -0.00050 -0.00427 -0.00247 -0.00668 1.88697 A17 1.90629 0.00021 -0.00163 -0.00769 -0.00923 1.89706 A18 1.93547 -0.00012 -0.00275 -0.00497 -0.00793 1.92753 A19 1.92528 0.00015 0.00791 0.00362 0.01112 1.93640 A20 1.90814 -0.00000 0.00312 -0.00530 -0.00202 1.90612 A21 1.89516 0.00027 -0.00223 0.01676 0.01461 1.90977 A22 1.88064 0.00007 0.00184 0.00305 0.00475 1.88540 A23 1.89761 -0.00062 0.00192 -0.00215 -0.00026 1.89736 A24 1.91642 0.00006 -0.00360 -0.00354 -0.00712 1.90930 A25 1.96302 0.00090 0.00358 0.00462 0.00831 1.97133 A26 1.90429 -0.00025 -0.00205 -0.00068 -0.00278 1.90151 A27 1.90157 -0.00017 -0.00178 -0.00145 -0.00325 1.89832 A28 1.93221 -0.00021 -0.00475 -0.00317 -0.00778 1.92444 A29 1.94369 0.00010 -0.00042 0.00335 0.00290 1.94659 A30 1.91425 0.00030 0.00187 0.00171 0.00352 1.91777 A31 1.88623 0.00007 0.00254 0.00281 0.00530 1.89152 A32 1.92244 0.00008 -0.00041 0.00231 0.00188 1.92432 A33 1.86371 -0.00035 0.00140 -0.00708 -0.00564 1.85807 A34 1.94712 -0.00010 -0.00069 -0.00011 -0.00081 1.94631 A35 1.91686 0.00021 0.00256 -0.00187 0.00067 1.91753 A36 1.84547 -0.00032 -0.00137 -0.00195 -0.00333 1.84214 A37 1.82847 -0.00008 0.00026 0.00006 0.00027 1.82874 A38 1.96465 0.00025 -0.00063 0.00252 0.00193 1.96657 A39 1.96335 0.00005 -0.00001 0.00132 0.00136 1.96471 A40 1.92597 0.00014 0.00452 0.00098 0.00547 1.93144 A41 1.89683 -0.00002 0.00232 -0.00666 -0.00426 1.89257 A42 1.92318 0.00008 0.00170 0.00196 0.00379 1.92697 A43 1.92621 -0.00016 -0.00743 0.00359 -0.00405 1.92216 A44 1.92131 -0.00002 -0.00130 0.00000 -0.00126 1.92004 A45 1.86942 -0.00003 0.00008 0.00003 0.00008 1.86950 A46 1.88929 0.00057 0.00122 0.00250 0.00403 1.89331 A47 1.94016 -0.00137 -0.00356 -0.00429 -0.00839 1.93178 A48 1.92044 0.00018 -0.00740 0.00015 -0.00745 1.91298 A49 1.95109 0.00099 0.01204 -0.00176 0.01023 1.96132 A50 1.91994 -0.00052 -0.00044 -0.00103 -0.00150 1.91844 A51 1.84297 0.00012 -0.00214 0.00439 0.00261 1.84558 A52 1.87544 -0.00134 0.01563 -0.00680 0.00615 1.88159 A53 1.92038 -0.00012 0.00803 -0.00409 0.00485 1.92523 A54 1.90959 0.00066 -0.00317 0.00487 0.00218 1.91177 A55 1.88078 0.00148 -0.00381 0.00254 -0.00018 1.88061 A56 1.88809 -0.00001 -0.01953 0.00974 -0.00946 1.87863 A57 1.98594 -0.00071 0.00337 -0.00621 -0.00336 1.98258 A58 1.82393 -0.00072 -0.00575 0.00107 -0.00478 1.81915 A59 1.97833 -0.00097 -0.00207 -0.02334 -0.02520 1.95313 A60 1.81842 0.00024 -0.00248 0.00172 -0.00100 1.81742 A61 2.00081 0.00103 0.01882 0.01416 0.03309 2.03390 A62 1.84735 -0.00011 -0.00993 -0.00263 -0.01270 1.83466 A63 1.97771 0.00043 -0.00105 0.00848 0.00728 1.98499 A64 2.13643 0.00068 0.01777 0.01158 0.02382 2.16025 A65 2.05430 -0.00115 -0.01719 0.00710 -0.00927 2.04503 A66 2.00026 0.00090 0.00967 0.00322 0.01413 2.01439 A67 2.08166 0.00100 0.02049 0.00903 0.02380 2.10547 A68 2.00984 -0.00033 0.03518 0.00447 0.03440 2.04424 A69 1.97658 -0.00011 0.02523 0.00782 0.02663 2.00321 A70 2.11206 -0.00087 0.01195 -0.00438 0.00158 2.11364 A71 2.12160 -0.00172 -0.00799 0.00159 -0.01238 2.10922 A72 2.02509 0.00262 0.03063 0.00841 0.03304 2.05813 A73 1.96436 -0.00017 0.00283 -0.00981 -0.00705 1.95731 A74 1.96732 0.00034 0.00544 0.00123 0.00676 1.97409 A75 1.82202 -0.00371 -0.01787 -0.03853 -0.05640 1.76562 A76 1.90107 0.00006 0.00309 -0.00175 0.00134 1.90241 A77 1.94079 0.00016 -0.00048 0.00083 0.00035 1.94114 A78 1.90323 0.00039 -0.00181 0.00243 0.00062 1.90385 A79 1.88729 0.00032 0.00283 -0.00033 0.00250 1.88979 D1 -0.47642 0.00104 0.13386 0.04831 0.18202 -0.29439 D2 3.13779 -0.00020 0.10757 -0.00521 0.10271 -3.04269 D3 2.78235 0.00067 0.07980 0.04662 0.12678 2.90913 D4 0.11337 -0.00057 0.05351 -0.00690 0.04746 0.16083 D5 0.48986 -0.00087 -0.09622 -0.04234 -0.13899 0.35087 D6 2.92884 -0.00014 0.01800 -0.00936 0.01000 2.93883 D7 -2.76752 -0.00065 -0.04401 -0.04148 -0.08529 -2.85281 D8 -0.32855 0.00008 0.07021 -0.00849 0.06370 -0.26485 D9 2.84628 0.00130 0.13515 0.06080 0.19561 3.04188 D10 -0.05024 0.00079 -0.00801 0.03194 0.02322 -0.02702 D11 -0.17932 0.00085 0.08075 0.05948 0.14094 -0.03838 D12 -3.07584 0.00035 -0.06241 0.03062 -0.03145 -3.10728 D13 -1.07881 -0.00021 -0.01236 -0.00856 -0.02073 -1.09954 D14 3.01399 -0.00037 -0.03060 -0.01251 -0.04303 2.97096 D15 0.85629 -0.00050 -0.02636 -0.01041 -0.03674 0.81955 D16 1.06259 -0.00012 -0.01865 -0.00349 -0.02199 1.04060 D17 -1.12779 -0.00029 -0.03689 -0.00744 -0.04429 -1.17208 D18 2.99770 -0.00042 -0.03265 -0.00535 -0.03800 2.95970 D19 3.13636 -0.00054 -0.03339 -0.00850 -0.04179 3.09457 D20 0.94598 -0.00071 -0.05163 -0.01244 -0.06409 0.88189 D21 -1.21172 -0.00084 -0.04739 -0.01035 -0.05780 -1.26952 D22 1.10308 0.00038 0.00696 0.00004 0.00692 1.11000 D23 -1.04696 0.00018 0.00418 -0.00509 -0.00099 -1.04796 D24 -3.06820 -0.00085 -0.00426 -0.01124 -0.01558 -3.08378 D25 -1.13157 -0.00030 0.00430 0.00389 0.00832 -1.12325 D26 1.02675 -0.00003 -0.00302 0.01239 0.00945 1.03620 D27 3.04046 0.00135 0.02939 0.01925 0.04872 3.08918 D28 -0.71650 0.00216 0.03557 0.19540 0.23039 -0.48611 D29 -2.83689 0.00222 0.03731 0.19345 0.23122 -2.60567 D30 1.39411 0.00160 0.03067 0.18948 0.22026 1.61437 D31 1.03551 -0.00006 0.00495 -0.00622 -0.00124 1.03427 D32 3.05496 -0.00009 0.00643 -0.00737 -0.00097 3.05399 D33 -1.10577 -0.00010 0.00702 -0.00798 -0.00096 -1.10674 D34 -1.08328 -0.00025 0.00083 -0.00705 -0.00619 -1.08946 D35 0.93617 -0.00028 0.00231 -0.00819 -0.00592 0.93025 D36 3.05863 -0.00030 0.00290 -0.00881 -0.00591 3.05272 D37 3.13438 0.00003 0.00772 -0.00510 0.00265 3.13703 D38 -1.12936 -0.00000 0.00920 -0.00624 0.00292 -1.12644 D39 0.99310 -0.00001 0.00979 -0.00686 0.00293 0.99603 D40 -2.91504 0.00018 -0.00201 0.02882 0.02681 -2.88823 D41 -0.81364 0.00011 0.00049 0.02694 0.02743 -0.78620 D42 1.30348 0.00013 -0.00375 0.02838 0.02463 1.32811 D43 1.07599 -0.00020 0.00295 -0.00109 0.00149 1.07748 D44 -3.07507 0.00057 0.00950 0.00507 0.01431 -3.06076 D45 -0.99615 0.00003 0.00637 -0.00006 0.00606 -0.99009 D46 -1.02337 -0.00020 -0.00312 0.00055 -0.00258 -1.02595 D47 1.10876 0.00056 0.00343 0.00671 0.01024 1.11900 D48 -3.09551 0.00003 0.00030 0.00157 0.00199 -3.09351 D49 -3.11130 -0.00059 0.00239 -0.01220 -0.00988 -3.12118 D50 -0.97917 0.00017 0.00894 -0.00604 0.00293 -0.97624 D51 1.09975 -0.00037 0.00581 -0.01118 -0.00531 1.09444 D52 -1.08043 0.00002 0.00577 0.00180 0.00775 -1.07268 D53 3.05347 -0.00072 -0.00782 0.00508 -0.00234 3.05113 D54 1.01816 -0.00016 0.00158 0.00217 0.00396 1.02212 D55 1.00708 0.00006 0.00587 -0.00696 -0.00108 1.00600 D56 -1.14221 -0.00068 -0.00772 -0.00368 -0.01117 -1.15338 D57 3.10566 -0.00012 0.00168 -0.00659 -0.00487 3.10079 D58 3.08992 0.00047 0.00985 0.01255 0.02259 3.11251 D59 0.94063 -0.00027 -0.00375 0.01583 0.01250 0.95314 D60 -1.09468 0.00029 0.00566 0.01292 0.01880 -1.07588 D61 1.05218 0.00004 0.01191 -0.00118 0.01059 1.06277 D62 -3.05488 -0.00107 0.01693 -0.02105 -0.00418 -3.05906 D63 -0.86191 0.00010 0.02075 -0.00251 0.01822 -0.84369 D64 -1.02767 0.00044 0.01337 0.00441 0.01783 -1.00984 D65 1.14847 -0.00068 0.01838 -0.01546 0.00306 1.15152 D66 -2.94175 0.00050 0.02221 0.00308 0.02546 -2.91629 D67 -3.11837 0.00019 0.00621 -0.00165 0.00417 -3.11419 D68 -0.94223 -0.00093 0.01123 -0.02152 -0.01060 -0.95283 D69 1.25073 0.00025 0.01505 -0.00298 0.01181 1.26254 D70 -2.80875 0.00039 0.03268 0.01796 0.05186 -2.75689 D71 1.02297 -0.00023 -0.08378 -0.01315 -0.09681 0.92616 D72 -0.72150 -0.00031 0.02768 0.00845 0.03751 -0.68398 D73 3.11022 -0.00093 -0.08878 -0.02267 -0.11115 2.99906 D74 1.37986 0.00003 0.03779 0.01981 0.05886 1.43872 D75 -1.07161 -0.00059 -0.07867 -0.01130 -0.08981 -1.16142 D76 -1.11414 -0.00005 -0.00735 0.00093 -0.00635 -1.12049 D77 0.98489 -0.00004 -0.00763 0.00459 -0.00299 0.98190 D78 3.04405 -0.00022 -0.00497 -0.00103 -0.00595 3.03810 D79 3.07786 0.00013 -0.01309 -0.00122 -0.01433 3.06354 D80 -1.10630 0.00014 -0.01337 0.00243 -0.01096 -1.11726 D81 0.95286 -0.00004 -0.01071 -0.00318 -0.01392 0.93895 D82 0.96575 -0.00008 -0.01175 -0.00193 -0.01371 0.95204 D83 3.06477 -0.00007 -0.01204 0.00172 -0.01034 3.05443 D84 -1.15925 -0.00025 -0.00938 -0.00389 -0.01330 -1.17255 D85 2.96279 -0.00017 0.00397 -0.00592 -0.00194 2.96085 D86 -1.23908 0.00006 0.00973 -0.00068 0.00905 -1.23004 D87 0.87459 0.00022 0.00824 0.00046 0.00868 0.88327 D88 -3.12034 0.00005 0.00519 -0.00369 0.00151 -3.11882 D89 1.08991 -0.00011 0.00234 -0.00144 0.00097 1.09088 D90 -1.04885 -0.00026 0.00254 -0.00455 -0.00200 -1.05085 D91 1.02986 0.00001 0.00703 -0.00770 -0.00065 1.02921 D92 -1.04308 -0.00014 0.00417 -0.00544 -0.00120 -1.04428 D93 3.10134 -0.00030 0.00437 -0.00855 -0.00416 3.09718 D94 -1.00016 0.00034 0.00412 -0.00209 0.00204 -0.99812 D95 -3.07310 0.00019 0.00127 0.00016 0.00150 -3.07160 D96 1.07132 0.00003 0.00147 -0.00295 -0.00147 1.06985 D97 -1.03272 0.00005 0.00322 0.00294 0.00608 -1.02664 D98 1.09321 -0.00010 -0.00127 0.00296 0.00175 1.09495 D99 -3.12211 -0.00016 0.00032 0.00335 0.00367 -3.11844 D100 3.10541 0.00007 -0.00056 -0.00000 -0.00043 3.10498 D101 -1.06342 -0.00005 -0.00544 0.00079 -0.00477 -1.06820 D102 0.98001 -0.00005 -0.00303 -0.00196 -0.00503 0.97497 D103 -1.08451 0.00001 0.00008 -0.00106 -0.00088 -1.08539 D104 1.02984 -0.00011 -0.00481 -0.00027 -0.00523 1.02461 D105 3.07327 -0.00011 -0.00239 -0.00302 -0.00548 3.06779 D106 1.05509 0.00030 -0.00052 0.00283 0.00245 1.05754 D107 -3.11374 0.00018 -0.00540 0.00362 -0.00189 -3.11563 D108 -1.07031 0.00018 -0.00299 0.00088 -0.00215 -1.07246 D109 -3.02373 -0.00013 -0.00570 -0.01341 -0.01911 -3.04283 D110 1.12939 0.00006 -0.00355 -0.01347 -0.01703 1.11236 D111 -0.93153 -0.00004 -0.00346 -0.01620 -0.01966 -0.95119 D112 1.10944 0.00032 -0.00415 0.00184 -0.00248 1.10696 D113 -3.03108 -0.00037 -0.00002 -0.00298 -0.00357 -3.03465 D114 -0.98945 0.00006 0.00439 0.00074 0.00502 -0.98443 D115 -0.98732 0.00036 -0.00519 0.00720 0.00193 -0.98540 D116 1.15533 -0.00033 -0.00106 0.00238 0.00084 1.15617 D117 -3.08622 0.00010 0.00335 0.00609 0.00943 -3.07679 D118 -3.04723 0.00051 0.00010 0.00496 0.00507 -3.04216 D119 -0.90457 -0.00018 0.00422 0.00014 0.00398 -0.90059 D120 1.13706 0.00025 0.00863 0.00385 0.01257 1.14963 D121 -1.05000 -0.00019 -0.00033 -0.00458 -0.00487 -1.05488 D122 1.06421 -0.00013 0.00213 -0.00540 -0.00334 1.06086 D123 -3.12748 -0.00026 -0.00364 -0.00333 -0.00711 -3.13459 D124 -0.89650 0.00091 0.02685 -0.01003 0.01765 -0.87884 D125 -2.93965 -0.00003 0.01838 -0.00697 0.01167 -2.92798 D126 1.14956 0.00050 0.01074 0.00035 0.01102 1.16058 D127 -3.00990 0.00045 0.01945 -0.00901 0.01132 -2.99858 D128 1.23013 -0.00049 0.01098 -0.00596 0.00534 1.23547 D129 -0.96385 0.00004 0.00334 0.00137 0.00468 -0.95916 D130 1.18573 0.00046 0.01473 -0.00951 0.00582 1.19155 D131 -0.85743 -0.00048 0.00625 -0.00646 -0.00016 -0.85759 D132 -3.05140 0.00005 -0.00139 0.00086 -0.00081 -3.05221 D133 0.68119 -0.00108 -0.09071 -0.01978 -0.11149 0.56969 D134 -2.91967 -0.00038 -0.07229 0.03311 -0.03930 -2.95897 D135 2.75005 -0.00116 -0.07499 -0.02688 -0.10254 2.64750 D136 -0.85081 -0.00046 -0.05657 0.02600 -0.03035 -0.88116 D137 -1.37885 -0.00113 -0.08518 -0.02703 -0.11232 -1.49117 D138 1.30348 -0.00043 -0.06676 0.02586 -0.04013 1.26335 D139 -2.47346 -0.00008 0.00679 0.05216 0.05796 -2.41550 D140 1.76991 0.00075 -0.01402 0.06106 0.04804 1.81795 D141 -0.32357 0.00018 0.01117 0.05092 0.06210 -0.26147 Item Value Threshold Converged? Maximum Force 0.014006 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.263545 0.001800 NO RMS Displacement 0.045117 0.001200 NO Predicted change in Energy=-2.220092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.664162 -0.821911 -2.158192 2 6 0 -4.998487 -3.522051 1.413254 3 6 0 -3.875854 -6.695960 0.624088 4 6 0 -5.210633 -2.839273 -0.931626 5 6 0 -6.105816 -4.059542 -1.163232 6 6 0 -5.722859 -5.134801 -0.128929 7 6 0 -4.273463 -5.609403 -0.363170 8 6 0 -3.406910 -4.353562 -0.137522 9 6 0 -3.756612 -3.265671 -1.156403 10 6 0 -2.825748 -2.067568 -1.066041 11 6 0 -5.424582 -2.331009 0.532814 12 7 0 -3.366018 -1.009590 -1.940505 13 7 0 -5.548098 -1.776561 -1.866853 14 7 0 -5.075666 0.305423 -2.738750 15 8 0 -5.823162 -4.639366 1.200789 16 8 0 -3.636236 -3.881903 1.176459 17 8 0 -5.093091 -3.154034 2.718991 18 8 0 -7.454802 -3.656701 -1.064473 19 8 0 -4.085635 -6.175075 -1.645149 20 8 0 -1.558416 -2.403083 -1.538327 21 8 0 -4.786079 -1.202819 0.874476 22 8 0 -4.754154 -7.795872 0.482494 23 1 0 -3.912378 -6.291105 1.634050 24 1 0 -2.844079 -6.987300 0.398696 25 1 0 -5.928733 -4.455034 -2.169995 26 1 0 -6.410395 -5.975690 -0.197391 27 1 0 -2.348920 -4.604293 -0.208118 28 1 0 -3.641118 -3.655494 -2.172536 29 1 0 -2.823634 -1.683562 -0.045376 30 1 0 -6.523148 -2.278209 0.662629 31 1 0 -2.755822 -0.225049 -2.096721 32 1 0 -6.523468 -1.520094 -1.881201 33 1 0 -6.036906 0.436849 -2.991449 34 1 0 -4.421318 1.022135 -2.991793 35 1 0 -8.016239 -4.371157 -1.365496 36 1 0 -4.230281 -5.527857 -2.333423 37 1 0 -0.898352 -2.017491 -0.963580 38 1 0 -4.646378 -8.365218 1.242413 39 1 0 -4.950318 -2.194105 2.654879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.489739 0.000000 3 C 6.547286 3.457858 0.000000 4 C 2.423395 2.451460 4.367598 0.000000 5 C 3.681109 2.855408 3.888180 1.531029 0.000000 6 C 4.882598 2.346062 2.532919 2.485185 1.540331 7 C 5.127848 2.835204 1.520979 2.979103 2.529760 8 C 4.258679 2.372643 2.507346 2.485375 2.902175 9 C 2.792704 2.865505 3.866684 1.531835 2.479725 10 C 2.474716 3.603224 5.037983 2.510234 3.838783 11 C 3.177597 1.541205 4.632460 1.564829 2.515646 12 N 1.329582 4.497234 6.258743 2.787146 4.172871 13 N 1.333258 3.756050 5.762089 1.455297 2.453189 14 N 1.333141 5.647535 7.859235 3.629466 4.753565 15 O 5.215266 1.404857 2.890358 2.857048 2.450446 16 O 4.641129 1.428738 2.877750 2.830164 3.406543 17 O 5.423069 1.359902 4.291331 3.666046 4.113053 18 O 4.125521 3.491525 4.989709 2.392097 1.411311 19 O 5.408721 4.150381 2.337684 3.591979 2.964600 20 O 3.539774 4.668834 5.336230 3.727874 4.854215 21 O 3.058926 2.390447 5.573671 2.473911 3.748977 22 O 7.457710 4.380817 1.414661 5.174551 4.300647 23 H 6.697638 2.982624 1.088698 4.492583 4.197121 24 H 6.918265 4.204611 1.095554 4.957465 4.652989 25 H 3.846929 3.817787 4.128313 2.158683 1.096059 26 H 5.784073 3.256993 2.759985 3.437388 2.167312 27 H 4.844538 3.289422 2.720140 3.439210 3.914494 28 H 3.012643 3.836424 4.137709 2.160892 2.693823 29 H 2.931549 3.199629 5.165218 2.796225 4.203284 30 H 3.678813 2.105984 5.150356 2.139892 2.584779 31 H 2.000447 5.312221 7.108443 3.770638 5.176601 32 H 2.005293 4.145701 6.330555 2.089369 2.671837 33 H 2.040397 6.012704 8.283671 3.957091 4.854344 34 H 2.038228 6.355092 8.540557 4.447222 5.657262 35 H 4.945901 4.189184 5.148392 3.225885 1.946210 36 H 4.729153 4.318679 3.199524 3.186630 2.653852 37 H 4.127691 4.972338 5.768386 4.390002 5.597098 38 H 8.274413 4.858954 1.939706 5.964973 5.143533 39 H 5.013028 1.818624 5.054234 3.653358 4.403749 6 7 8 9 10 6 C 0.000000 7 C 1.543005 0.000000 8 C 2.444182 1.542390 0.000000 9 C 2.900943 2.527732 1.530985 0.000000 10 C 4.321961 3.890309 2.534890 1.519910 0.000000 11 C 2.896225 3.588277 2.934462 2.551308 3.062626 12 N 5.084670 4.946688 3.799285 2.420182 1.475092 13 N 3.785326 4.310039 3.770439 2.435490 2.852574 14 N 6.068447 6.424334 5.590820 4.122674 3.673033 15 O 1.422557 2.405932 2.776875 3.422575 4.553807 16 O 2.761844 2.400161 1.414778 2.415880 2.996250 17 O 3.525719 4.024965 3.527284 4.100892 4.543976 18 O 2.461635 3.798130 4.210734 3.719941 4.894230 19 O 2.462031 1.413765 2.459983 2.968460 4.335239 20 O 5.176029 4.362679 3.030438 2.392069 1.393469 21 O 4.164717 4.605707 3.585168 3.072399 2.890726 22 O 2.897158 2.393085 3.748197 4.919734 6.239405 23 H 2.779024 2.141025 2.673581 4.118754 5.129281 24 H 3.463743 2.126541 2.746067 4.135404 5.133182 25 H 2.161115 2.708709 3.240500 2.675830 4.067829 26 H 1.088341 2.174426 3.414060 3.912348 5.373794 27 H 3.416310 2.176730 1.089584 2.161654 2.719995 28 H 3.270829 2.737047 2.164124 1.094453 2.100159 29 H 4.508163 4.197050 2.734520 2.146602 1.090515 30 H 3.070365 4.148518 3.828611 3.455095 4.086984 31 H 6.064749 5.856595 4.615950 3.336340 2.112360 32 H 4.096039 4.908095 4.558716 3.350801 3.825879 33 H 6.271836 6.824569 6.165210 4.719723 4.504535 34 H 6.913599 7.135042 6.170414 4.711239 3.975000 35 H 2.715114 4.067713 4.770130 4.405706 5.686598 36 H 2.691111 1.972413 2.622764 2.593689 3.943675 37 H 5.804320 4.965249 3.525970 3.124866 1.930767 38 H 3.670829 3.211149 4.419716 5.705382 6.950112 39 H 4.122390 4.607713 3.852643 4.135100 4.286613 11 12 13 14 15 11 C 0.000000 12 N 3.478669 0.000000 13 N 2.465983 2.314118 0.000000 14 N 4.216117 2.299859 2.306090 0.000000 15 O 2.435892 5.392639 4.204967 6.366290 0.000000 16 O 2.453107 4.247195 4.165265 5.910543 2.314517 17 O 2.359370 5.412238 4.809826 6.461816 2.245919 18 O 2.903545 4.949018 2.795400 4.915477 2.959610 19 O 4.616616 5.223726 4.640568 6.646275 3.671072 20 O 4.386578 2.317541 4.051916 4.598703 5.540017 21 O 1.340609 3.158802 2.902540 3.926074 3.604425 22 O 5.506063 7.338356 6.510137 8.724147 3.409143 23 H 4.379708 6.400809 5.942475 7.999300 2.562627 24 H 5.325226 6.440287 6.292554 8.246657 3.876994 25 H 3.474310 4.300146 2.722315 4.869615 3.377471 26 H 3.845611 6.080199 4.600363 6.905967 2.021264 27 H 3.895702 4.117954 4.580635 6.159915 3.749215 28 H 3.500560 2.670267 2.694514 4.250575 4.136260 29 H 2.741974 2.083251 3.278587 4.035093 4.391682 30 H 1.107469 4.284060 2.756929 4.509960 2.520844 31 H 4.297883 1.006105 3.202629 2.464808 6.306215 32 H 2.773554 3.199003 1.008627 2.482746 4.440603 33 H 4.522876 3.214080 2.530381 1.002552 6.586995 34 H 4.967189 2.519280 3.219910 1.002936 7.183002 35 H 3.805584 5.766743 3.615938 5.692380 3.386346 36 H 4.456625 4.616933 4.003318 5.908140 3.977103 37 H 4.777473 2.838947 4.742793 5.098735 5.984353 38 H 6.125424 8.116376 7.341052 9.550600 3.907497 39 H 2.178722 5.003062 4.580147 5.945972 2.975826 16 17 18 19 20 16 O 0.000000 17 O 2.243128 0.000000 18 O 4.433276 4.488312 0.000000 19 O 3.663614 5.402534 4.246255 0.000000 20 O 3.724824 5.584139 6.046773 4.541604 0.000000 21 O 2.931011 2.702541 4.111343 5.618048 4.204767 22 O 4.129222 5.163667 5.178739 2.756949 6.586246 23 H 2.467772 3.523124 5.174058 3.285822 5.542728 24 H 3.297865 5.013557 5.873033 2.525564 5.140042 25 H 4.096679 5.127678 2.046558 2.575076 4.869208 26 H 3.737293 4.266417 2.687066 2.745955 6.172790 27 H 2.023878 4.266344 5.263203 2.747470 2.690665 28 H 3.356643 5.127058 3.971396 2.612282 2.511653 29 H 2.643087 3.867097 5.136103 4.932099 2.085040 30 H 3.342172 2.653442 2.398145 5.143235 5.432161 31 H 4.986123 6.101873 5.909499 6.113520 2.547434 32 H 4.823229 5.086993 2.469720 5.260000 5.054600 33 H 6.464232 6.811339 4.741394 7.024067 5.498513 34 H 6.483847 7.106667 5.899839 7.329799 4.694773 35 H 5.087763 5.168096 0.957223 4.333818 6.753271 36 H 3.921904 5.648572 3.938146 0.955790 4.187512 37 H 3.943579 5.696393 6.759010 5.282879 0.956399 38 H 4.596178 5.434729 5.948033 3.667312 7.267399 39 H 2.600230 0.972604 4.716482 5.923347 5.397374 21 22 23 24 25 21 O 0.000000 22 O 6.604772 0.000000 23 H 5.218330 2.073401 0.000000 24 H 6.120290 2.075860 1.775400 0.000000 25 H 4.599062 4.424538 4.680556 4.746118 0.000000 26 H 5.154377 2.553124 3.113479 3.754635 2.536841 27 H 4.322243 4.055647 2.946747 2.508411 4.084888 28 H 4.075639 5.042892 4.637900 4.283391 2.423315 29 H 2.220007 6.431631 5.023473 5.322335 4.672976 30 H 2.053960 5.797101 4.884988 5.981700 3.621554 31 H 3.729074 8.243970 7.214798 7.208532 5.288243 32 H 3.273063 6.935627 6.475904 6.973247 3.008486 33 H 4.381604 9.027260 8.436482 8.763858 4.961553 34 H 4.475658 9.483601 8.668387 8.839352 5.739951 35 H 5.048741 5.077887 5.433705 6.058697 2.238735 36 H 5.413454 3.653454 4.052709 3.393524 2.015539 37 H 4.376821 7.095634 5.839162 5.508235 5.718548 38 H 7.173205 0.955640 2.234744 2.420495 5.345887 39 H 2.044372 6.011450 4.347968 5.700993 5.417427 26 27 28 29 30 26 H 0.000000 27 H 4.286773 0.000000 28 H 4.117451 2.535534 0.000000 29 H 5.595563 2.963529 3.013570 0.000000 30 H 3.797856 4.857267 4.270968 3.813303 0.000000 31 H 7.073417 4.786457 3.543650 2.517911 5.101198 32 H 4.764487 5.453288 3.598993 4.133491 2.654395 33 H 7.004777 6.838222 4.812244 4.847742 4.578238 34 H 7.793245 6.610626 4.812495 4.307525 5.353949 35 H 2.552984 5.788988 4.506126 5.994083 3.274606 36 H 3.084816 2.984864 1.969452 4.689608 4.979335 37 H 6.829129 3.060460 3.415756 2.159008 5.860960 38 H 3.300703 4.639710 5.903721 7.044524 6.396100 39 H 4.956577 4.557744 5.210911 3.474883 2.539671 31 32 33 34 35 31 H 0.000000 32 H 3.989831 0.000000 33 H 3.464702 2.301959 0.000000 34 H 2.265060 3.480715 1.718338 0.000000 35 H 6.737722 3.259276 5.447789 6.682507 0.000000 36 H 5.509068 4.639545 6.266945 6.585768 4.075330 37 H 2.819051 5.721133 6.044896 5.075850 7.507702 38 H 8.999243 7.754751 9.865878 10.300561 5.840349 39 H 5.592020 4.848207 6.323259 6.519888 5.504802 36 37 38 39 36 H 0.000000 37 H 5.029999 0.000000 38 H 4.583706 7.694657 0.000000 39 H 6.042807 5.435335 6.337987 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.112129 0.016315 0.646642 2 6 0 0.778288 0.986478 -1.373554 3 6 0 3.308781 -1.008974 -0.119937 4 6 0 -0.743550 0.503197 0.486582 5 6 0 0.351818 0.968481 1.449769 6 6 0 1.713798 0.748603 0.764727 7 6 0 1.955712 -0.756715 0.527323 8 6 0 0.827386 -1.190248 -0.430747 9 6 0 -0.542591 -0.992424 0.223426 10 6 0 -1.674920 -1.544790 -0.626779 11 6 0 -0.627335 1.325198 -0.839879 12 7 0 -2.947803 -1.129265 -0.007906 13 7 0 -2.058815 0.713835 1.072755 14 7 0 -4.343930 0.433427 0.939815 15 8 0 1.781442 1.416932 -0.489238 16 8 0 0.919977 -0.415286 -1.610772 17 8 0 0.953313 1.613231 -2.567656 18 8 0 0.116137 2.318978 1.785045 19 8 0 1.964887 -1.503264 1.727870 20 8 0 -1.640169 -2.937814 -0.632597 21 8 0 -1.577093 1.112028 -1.761699 22 8 0 4.327257 -0.500948 0.720232 23 1 0 3.331089 -0.531179 -1.097933 24 1 0 3.415502 -2.091016 -0.254233 25 1 0 0.312123 0.365980 2.364516 26 1 0 2.509007 1.165630 1.379721 27 1 0 0.954962 -2.232707 -0.720916 28 1 0 -0.586738 -1.540947 1.169471 29 1 0 -1.632057 -1.102951 -1.622853 30 1 0 -0.547158 2.382029 -0.518684 31 1 0 -3.772864 -1.567429 -0.381449 32 1 0 -2.230502 1.652456 1.399620 33 1 0 -4.494170 1.247807 1.504903 34 1 0 -5.147366 -0.093893 0.652928 35 1 0 0.695963 2.567077 2.505131 36 1 0 1.113476 -1.472184 2.161078 37 1 0 -1.818648 -3.251341 -1.518343 38 1 0 5.137527 -0.456166 0.215549 39 1 0 0.036140 1.671256 -2.886065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4892143 0.2581263 0.2448575 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.1694337281 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.1305774560 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53508 LenP2D= 111224. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.07D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010425 0.001757 0.001166 Ang= -1.22 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17670987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2395 1967. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2400 1390. Error on total polarization charges = 0.00882 SCF Done: E(RwB97XD) = -1195.57214807 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53508 LenP2D= 111224. 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 -0.002519880 -0.002591534 0.002614978 2 6 0.001249368 -0.000669207 -0.000269754 3 6 -0.000247985 -0.000066879 0.000214431 4 6 -0.000404206 0.001429358 0.000790809 5 6 0.000097310 -0.000473575 0.000361254 6 6 -0.000669223 0.000310539 -0.000011891 7 6 0.000253514 -0.000049934 0.000195009 8 6 0.000038632 0.001163049 0.000487027 9 6 -0.000892393 0.001796114 -0.000564849 10 6 -0.004520719 0.004015680 -0.002301417 11 6 0.000406110 -0.000667828 -0.002615197 12 7 0.000565261 -0.002087416 0.002673307 13 7 0.002601751 0.001679049 -0.000830179 14 7 0.000290496 0.000876009 -0.000822396 15 8 -0.000543360 -0.000784972 -0.000372822 16 8 -0.000471320 -0.000555273 0.000157536 17 8 0.000207091 -0.002206106 0.000285045 18 8 0.000144724 0.000504370 -0.000355135 19 8 0.000201892 -0.000194372 -0.000069631 20 8 0.001521285 -0.000972082 0.000588292 21 8 -0.000483968 -0.000415898 0.000042867 22 8 0.000280451 -0.000045403 0.000062328 23 1 0.000094055 -0.000087348 -0.000061504 24 1 -0.000111319 -0.000152499 -0.000303931 25 1 -0.000178241 0.000216456 0.000171729 26 1 0.000149363 -0.000008991 -0.000049105 27 1 0.000121243 0.000002639 0.000132602 28 1 0.000454193 -0.000097305 0.000086930 29 1 0.001472550 -0.000921474 -0.000310908 30 1 -0.000050769 0.000105874 -0.000120638 31 1 0.000438894 -0.000587901 -0.000329086 32 1 0.000351478 -0.000724089 -0.000862089 33 1 0.000150261 0.000050003 0.000374772 34 1 -0.000784745 -0.000285149 -0.000450833 35 1 0.000027650 -0.000067252 0.000044124 36 1 0.000037350 -0.000162334 -0.000100576 37 1 0.000318102 -0.000423536 -0.000072749 38 1 -0.000238668 -0.000001949 0.000138194 39 1 0.000643772 0.003151167 0.001453450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004520719 RMS 0.001076720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364347 RMS 0.000557351 Search for a local minimum. Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.41D-03 DEPred=-2.22D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 5.0454D+00 1.9893D+00 Trust test= 1.08D+00 RLast= 6.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00513 0.00627 0.00780 0.00888 Eigenvalues --- 0.00946 0.01021 0.01204 0.01249 0.01318 Eigenvalues --- 0.01384 0.01466 0.01616 0.01686 0.02113 Eigenvalues --- 0.02282 0.02925 0.03152 0.03454 0.03628 Eigenvalues --- 0.04274 0.04303 0.04604 0.04823 0.05054 Eigenvalues --- 0.05131 0.05314 0.05330 0.05490 0.05691 Eigenvalues --- 0.05954 0.05993 0.06123 0.06153 0.06273 Eigenvalues --- 0.06582 0.06629 0.06821 0.07027 0.07326 Eigenvalues --- 0.07554 0.07680 0.08351 0.08757 0.09289 Eigenvalues --- 0.09908 0.10308 0.10929 0.11061 0.11259 Eigenvalues --- 0.12606 0.13278 0.13483 0.13696 0.13953 Eigenvalues --- 0.15072 0.15601 0.15813 0.15989 0.16009 Eigenvalues --- 0.16025 0.16115 0.16335 0.16567 0.17154 Eigenvalues --- 0.18960 0.20846 0.22114 0.22818 0.23742 Eigenvalues --- 0.24693 0.25233 0.25640 0.26262 0.26870 Eigenvalues --- 0.28401 0.29951 0.30608 0.32055 0.32169 Eigenvalues --- 0.32887 0.34899 0.35575 0.36668 0.37037 Eigenvalues --- 0.37189 0.37230 0.37230 0.37231 0.37242 Eigenvalues --- 0.37279 0.37308 0.38029 0.39479 0.39953 Eigenvalues --- 0.40255 0.41045 0.45147 0.46808 0.47694 Eigenvalues --- 0.47927 0.48066 0.49239 0.52685 0.54310 Eigenvalues --- 0.55054 0.55474 0.55477 0.55634 0.55840 Eigenvalues --- 0.62043 RFO step: Lambda=-8.01546327D-04 EMin= 3.03620606D-03 Quartic linear search produced a step of 0.00558. Iteration 1 RMS(Cart)= 0.02251779 RMS(Int)= 0.00047918 Iteration 2 RMS(Cart)= 0.00058349 RMS(Int)= 0.00007050 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00007050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51255 0.00073 0.00000 0.00265 0.00268 2.51523 R2 2.51949 -0.00336 -0.00020 -0.01667 -0.01677 2.50273 R3 2.51927 0.00104 0.00002 0.00386 0.00388 2.52315 R4 2.91246 0.00113 0.00004 0.00736 0.00742 2.91988 R5 2.65480 0.00072 0.00002 0.00407 0.00408 2.65888 R6 2.69992 -0.00092 0.00000 -0.00487 -0.00487 2.69505 R7 2.56984 0.00187 -0.00007 0.00299 0.00292 2.57276 R8 2.87423 0.00023 -0.00000 0.00053 0.00052 2.87475 R9 2.67332 -0.00002 -0.00003 -0.00180 -0.00184 2.67149 R10 2.05734 -0.00009 0.00001 0.00067 0.00068 2.05802 R11 2.07030 0.00000 0.00002 0.00112 0.00114 2.07143 R12 2.89323 -0.00023 0.00003 -0.00162 -0.00158 2.89164 R13 2.89475 -0.00087 -0.00000 -0.00521 -0.00532 2.88943 R14 2.95710 -0.00137 0.00000 -0.00300 -0.00300 2.95410 R15 2.75011 -0.00120 -0.00004 -0.00549 -0.00542 2.74470 R16 2.91080 -0.00006 -0.00000 -0.00135 -0.00135 2.90945 R17 2.66699 -0.00006 -0.00001 -0.00114 -0.00115 2.66584 R18 2.07125 -0.00027 0.00001 -0.00016 -0.00015 2.07110 R19 2.91586 0.00029 0.00001 0.00228 0.00233 2.91819 R20 2.68824 -0.00034 0.00001 -0.00049 -0.00048 2.68776 R21 2.05667 -0.00008 0.00000 -0.00006 -0.00006 2.05661 R22 2.91470 0.00078 -0.00004 0.00132 0.00128 2.91598 R23 2.67163 0.00033 0.00002 0.00199 0.00201 2.67364 R24 2.89314 0.00056 -0.00005 -0.00157 -0.00163 2.89151 R25 2.67354 -0.00045 -0.00001 -0.00197 -0.00198 2.67156 R26 2.05902 0.00011 0.00002 0.00148 0.00150 2.06051 R27 2.87221 -0.00127 0.00002 -0.00216 -0.00222 2.87000 R28 2.06822 0.00000 0.00002 0.00163 0.00166 2.06987 R29 2.78752 -0.00316 -0.00001 -0.01572 -0.01583 2.77169 R30 2.63327 0.00183 -0.00004 0.00609 0.00605 2.63932 R31 2.06077 -0.00061 0.00003 0.00005 0.00008 2.06085 R32 2.53338 -0.00057 -0.00004 -0.00653 -0.00657 2.52682 R33 2.09281 0.00004 0.00002 0.00208 0.00210 2.09491 R34 1.90126 -0.00014 -0.00000 -0.00037 -0.00037 1.90090 R35 1.90603 -0.00051 -0.00002 -0.00198 -0.00200 1.90403 R36 1.89455 -0.00023 -0.00002 -0.00157 -0.00159 1.89296 R37 1.89527 -0.00061 -0.00001 -0.00163 -0.00164 1.89364 R38 1.83795 0.00311 0.00009 0.00637 0.00646 1.84441 R39 1.80889 0.00002 0.00000 -0.00001 -0.00001 1.80888 R40 1.80618 -0.00004 -0.00001 -0.00042 -0.00043 1.80575 R41 1.80733 0.00000 0.00000 0.00017 0.00017 1.80750 R42 1.80590 0.00008 -0.00000 -0.00014 -0.00015 1.80575 A1 2.10652 0.00005 0.00005 0.00164 0.00147 2.10799 A2 2.08523 0.00074 -0.00008 -0.00342 -0.00342 2.08180 A3 2.08978 -0.00082 0.00006 0.00128 0.00143 2.09121 A4 1.94544 -0.00065 -0.00001 -0.00664 -0.00662 1.93881 A5 1.94289 -0.00011 0.00006 0.00329 0.00332 1.94621 A6 1.89668 0.00122 -0.00021 0.00701 0.00682 1.90350 A7 1.91168 0.00035 -0.00003 0.00085 0.00082 1.91250 A8 1.89611 -0.00012 0.00021 0.00066 0.00087 1.89698 A9 1.86881 -0.00068 -0.00001 -0.00511 -0.00513 1.86369 A10 1.90516 0.00020 0.00001 0.00032 0.00033 1.90549 A11 1.90469 0.00001 -0.00001 0.00044 0.00043 1.90512 A12 1.87825 -0.00011 -0.00000 -0.00196 -0.00196 1.87629 A13 1.94030 -0.00012 0.00003 0.00124 0.00126 1.94157 A14 1.93623 -0.00008 0.00002 0.00020 0.00021 1.93644 A15 1.89794 0.00010 -0.00003 -0.00034 -0.00038 1.89756 A16 1.88697 0.00024 -0.00004 -0.00138 -0.00142 1.88555 A17 1.89706 -0.00010 -0.00005 0.00052 0.00046 1.89752 A18 1.92753 -0.00013 -0.00004 -0.00218 -0.00222 1.92531 A19 1.93640 -0.00011 0.00006 0.00112 0.00119 1.93759 A20 1.90612 -0.00034 -0.00001 -0.00785 -0.00793 1.89820 A21 1.90977 0.00044 0.00008 0.00964 0.00975 1.91952 A22 1.88540 0.00019 0.00003 0.00067 0.00069 1.88609 A23 1.89736 -0.00038 -0.00000 -0.00461 -0.00462 1.89274 A24 1.90930 -0.00004 -0.00004 -0.00043 -0.00048 1.90882 A25 1.97133 0.00032 0.00005 0.00597 0.00604 1.97737 A26 1.90151 -0.00004 -0.00002 0.00058 0.00055 1.90207 A27 1.89832 -0.00007 -0.00002 -0.00229 -0.00232 1.89600 A28 1.92444 -0.00009 -0.00004 -0.00045 -0.00049 1.92394 A29 1.94659 0.00028 0.00002 0.00213 0.00214 1.94873 A30 1.91777 0.00000 0.00002 0.00251 0.00253 1.92030 A31 1.89152 -0.00024 0.00003 -0.00181 -0.00177 1.88976 A32 1.92432 0.00008 0.00001 -0.00100 -0.00099 1.92333 A33 1.85807 -0.00004 -0.00003 -0.00150 -0.00153 1.85654 A34 1.94631 0.00000 -0.00000 -0.00252 -0.00252 1.94379 A35 1.91753 0.00023 0.00000 0.00134 0.00135 1.91889 A36 1.84214 -0.00024 -0.00002 -0.00405 -0.00408 1.83806 A37 1.82874 -0.00017 0.00000 -0.00038 -0.00040 1.82834 A38 1.96657 0.00011 0.00001 0.00238 0.00239 1.96896 A39 1.96471 0.00008 0.00001 0.00333 0.00335 1.96805 A40 1.93144 -0.00018 0.00003 0.00184 0.00186 1.93330 A41 1.89257 0.00000 -0.00002 -0.00475 -0.00478 1.88779 A42 1.92697 -0.00001 0.00002 0.00158 0.00161 1.92858 A43 1.92216 0.00031 -0.00002 0.00195 0.00191 1.92406 A44 1.92004 0.00011 -0.00001 0.00155 0.00155 1.92160 A45 1.86950 -0.00021 0.00000 -0.00237 -0.00238 1.86713 A46 1.89331 -0.00001 0.00002 0.00209 0.00215 1.89547 A47 1.93178 0.00031 -0.00005 0.00836 0.00811 1.93989 A48 1.91298 0.00013 -0.00004 -0.00126 -0.00129 1.91169 A49 1.96132 -0.00015 0.00006 -0.00025 -0.00012 1.96121 A50 1.91844 -0.00009 -0.00001 -0.00410 -0.00413 1.91431 A51 1.84558 -0.00019 0.00001 -0.00510 -0.00506 1.84052 A52 1.88159 -0.00051 0.00003 0.00798 0.00758 1.88916 A53 1.92523 -0.00093 0.00003 -0.01669 -0.01665 1.90859 A54 1.91177 0.00046 0.00001 0.00538 0.00529 1.91707 A55 1.88061 0.00117 -0.00000 0.01323 0.01352 1.89412 A56 1.87863 0.00052 -0.00005 0.00917 0.00915 1.88779 A57 1.98258 -0.00066 -0.00002 -0.01697 -0.01716 1.96541 A58 1.81915 0.00048 -0.00003 0.00019 0.00014 1.81929 A59 1.95313 -0.00031 -0.00014 0.00087 0.00073 1.95386 A60 1.81742 0.00008 -0.00001 -0.00130 -0.00130 1.81612 A61 2.03390 -0.00011 0.00018 -0.00000 0.00020 2.03410 A62 1.83466 -0.00004 -0.00007 -0.00312 -0.00319 1.83146 A63 1.98499 -0.00003 0.00004 0.00287 0.00291 1.98790 A64 2.16025 0.00033 0.00013 0.00718 0.00676 2.16700 A65 2.04503 0.00042 -0.00005 0.00076 0.00072 2.04575 A66 2.01439 -0.00057 0.00008 0.00230 0.00244 2.01683 A67 2.10547 0.00002 0.00013 0.00046 0.00031 2.10578 A68 2.04424 0.00004 0.00019 0.00805 0.00817 2.05241 A69 2.00321 0.00007 0.00015 0.00601 0.00600 2.00921 A70 2.11364 -0.00045 0.00001 -0.00630 -0.00632 2.10732 A71 2.10922 0.00079 -0.00007 0.00094 0.00085 2.11006 A72 2.05813 -0.00034 0.00018 0.00520 0.00536 2.06349 A73 1.95731 -0.00010 -0.00004 -0.00076 -0.00081 1.95650 A74 1.97409 -0.00011 0.00004 0.00138 0.00142 1.97551 A75 1.76562 0.00300 -0.00031 0.01527 0.01496 1.78057 A76 1.90241 -0.00010 0.00001 -0.00116 -0.00116 1.90126 A77 1.94114 0.00034 0.00000 0.00252 0.00253 1.94367 A78 1.90385 0.00079 0.00000 0.00512 0.00512 1.90897 A79 1.88979 0.00020 0.00001 0.00170 0.00172 1.89151 D1 -0.29439 -0.00026 0.00102 0.03942 0.04053 -0.25387 D2 -3.04269 -0.00067 0.00057 0.00865 0.00930 -3.03339 D3 2.90913 0.00035 0.00071 0.04880 0.04958 2.95871 D4 0.16083 -0.00006 0.00026 0.01803 0.01836 0.17919 D5 0.35087 0.00028 -0.00078 0.00872 0.00801 0.35889 D6 2.93883 0.00054 0.00006 0.03891 0.03906 2.97789 D7 -2.85281 -0.00028 -0.00048 -0.00084 -0.00126 -2.85407 D8 -0.26485 -0.00002 0.00036 0.02934 0.02978 -0.23506 D9 3.04188 -0.00001 0.00109 0.07299 0.07408 3.11596 D10 -0.02702 0.00006 0.00013 0.07553 0.07565 0.04864 D11 -0.03838 0.00057 0.00079 0.08226 0.08304 0.04466 D12 -3.10728 0.00063 -0.00018 0.08479 0.08462 -3.02267 D13 -1.09954 -0.00009 -0.00012 -0.00480 -0.00491 -1.10446 D14 2.97096 -0.00009 -0.00024 -0.00547 -0.00571 2.96526 D15 0.81955 0.00007 -0.00020 -0.00861 -0.00882 0.81073 D16 1.04060 -0.00019 -0.00012 -0.00609 -0.00622 1.03438 D17 -1.17208 -0.00019 -0.00025 -0.00676 -0.00701 -1.17909 D18 2.95970 -0.00003 -0.00021 -0.00991 -0.01012 2.94957 D19 3.09457 -0.00033 -0.00023 -0.00608 -0.00630 3.08827 D20 0.88189 -0.00033 -0.00036 -0.00675 -0.00709 0.87480 D21 -1.26952 -0.00017 -0.00032 -0.00989 -0.01021 -1.27973 D22 1.11000 -0.00043 0.00004 0.00313 0.00316 1.11316 D23 -1.04796 -0.00008 -0.00001 0.00290 0.00289 -1.04506 D24 -3.08378 0.00060 -0.00009 0.00817 0.00808 -3.07570 D25 -1.12325 0.00069 0.00005 0.00774 0.00778 -1.11547 D26 1.03620 0.00002 0.00005 0.00214 0.00220 1.03840 D27 3.08918 -0.00031 0.00027 0.00051 0.00080 3.08998 D28 -0.48611 -0.00031 0.00129 -0.07209 -0.07078 -0.55689 D29 -2.60567 -0.00018 0.00129 -0.06865 -0.06737 -2.67303 D30 1.61437 -0.00016 0.00123 -0.06721 -0.06599 1.54838 D31 1.03427 -0.00008 -0.00001 -0.02429 -0.02428 1.00999 D32 3.05399 -0.00014 -0.00001 -0.02542 -0.02543 3.02856 D33 -1.10674 -0.00006 -0.00001 -0.02310 -0.02311 -1.12985 D34 -1.08946 -0.00006 -0.00003 -0.02628 -0.02630 -1.11577 D35 0.93025 -0.00013 -0.00003 -0.02741 -0.02745 0.90280 D36 3.05272 -0.00005 -0.00003 -0.02510 -0.02514 3.02758 D37 3.13703 -0.00013 0.00001 -0.02502 -0.02499 3.11204 D38 -1.12644 -0.00019 0.00002 -0.02615 -0.02614 -1.15258 D39 0.99603 -0.00011 0.00002 -0.02384 -0.02382 0.97220 D40 -2.88823 0.00009 0.00015 -0.00420 -0.00405 -2.89228 D41 -0.78620 0.00016 0.00015 -0.00266 -0.00250 -0.78871 D42 1.32811 0.00015 0.00014 -0.00211 -0.00198 1.32613 D43 1.07748 0.00008 0.00001 0.00321 0.00320 1.08068 D44 -3.06076 0.00036 0.00008 0.00809 0.00817 -3.05259 D45 -0.99009 0.00003 0.00003 0.00237 0.00241 -0.98768 D46 -1.02595 0.00013 -0.00001 0.00237 0.00234 -1.02361 D47 1.11900 0.00041 0.00006 0.00725 0.00731 1.12631 D48 -3.09351 0.00008 0.00001 0.00153 0.00155 -3.09196 D49 -3.12118 -0.00027 -0.00006 -0.00846 -0.00857 -3.12975 D50 -0.97624 0.00001 0.00002 -0.00358 -0.00360 -0.97984 D51 1.09444 -0.00031 -0.00003 -0.00931 -0.00937 1.08507 D52 -1.07268 -0.00005 0.00004 -0.00054 -0.00049 -1.07317 D53 3.05113 -0.00005 -0.00001 -0.00710 -0.00719 3.04395 D54 1.02212 -0.00008 0.00002 -0.00501 -0.00498 1.01714 D55 1.00600 -0.00009 -0.00001 -0.00011 -0.00012 1.00588 D56 -1.15338 -0.00009 -0.00006 -0.00667 -0.00681 -1.16019 D57 3.10079 -0.00012 -0.00003 -0.00458 -0.00460 3.09619 D58 3.11251 0.00017 0.00013 0.00747 0.00758 3.12009 D59 0.95314 0.00016 0.00007 0.00091 0.00088 0.95402 D60 -1.07588 0.00014 0.00010 0.00300 0.00309 -1.07279 D61 1.06277 0.00023 0.00006 0.00341 0.00346 1.06623 D62 -3.05906 0.00013 -0.00002 0.00468 0.00464 -3.05442 D63 -0.84369 -0.00003 0.00010 0.00590 0.00599 -0.83770 D64 -1.00984 0.00006 0.00010 0.00412 0.00421 -1.00562 D65 1.15152 -0.00004 0.00002 0.00539 0.00539 1.15691 D66 -2.91629 -0.00020 0.00014 0.00661 0.00674 -2.90955 D67 -3.11419 0.00027 0.00002 0.00688 0.00695 -3.10724 D68 -0.95283 0.00017 -0.00006 0.00815 0.00813 -0.94471 D69 1.26254 0.00001 0.00007 0.00937 0.00948 1.27202 D70 -2.75689 -0.00017 0.00029 -0.01788 -0.01753 -2.77442 D71 0.92616 -0.00042 -0.00054 -0.04806 -0.04856 0.87760 D72 -0.68398 -0.00017 0.00021 -0.02572 -0.02542 -0.70940 D73 2.99906 -0.00042 -0.00062 -0.05590 -0.05645 2.94262 D74 1.43872 -0.00024 0.00033 -0.02324 -0.02288 1.41584 D75 -1.16142 -0.00049 -0.00050 -0.05342 -0.05390 -1.21532 D76 -1.12049 0.00008 -0.00004 -0.00197 -0.00200 -1.12249 D77 0.98190 -0.00010 -0.00002 -0.00314 -0.00315 0.97876 D78 3.03810 0.00003 -0.00003 -0.00208 -0.00210 3.03600 D79 3.06354 0.00022 -0.00008 -0.00037 -0.00046 3.06308 D80 -1.11726 0.00005 -0.00006 -0.00154 -0.00160 -1.11886 D81 0.93895 0.00018 -0.00008 -0.00048 -0.00056 0.93838 D82 0.95204 0.00012 -0.00008 -0.00178 -0.00187 0.95017 D83 3.05443 -0.00005 -0.00006 -0.00295 -0.00302 3.05142 D84 -1.17255 0.00008 -0.00007 -0.00190 -0.00197 -1.17452 D85 2.96085 -0.00012 -0.00001 0.00991 0.00990 2.97075 D86 -1.23004 0.00006 0.00005 0.01138 0.01143 -1.21861 D87 0.88327 0.00018 0.00005 0.01441 0.01445 0.89772 D88 -3.11882 0.00014 0.00001 -0.00323 -0.00322 -3.12204 D89 1.09088 -0.00004 0.00001 -0.00330 -0.00330 1.08758 D90 -1.05085 -0.00009 -0.00001 -0.00854 -0.00855 -1.05940 D91 1.02921 -0.00000 -0.00000 -0.00442 -0.00442 1.02479 D92 -1.04428 -0.00018 -0.00001 -0.00450 -0.00449 -1.04877 D93 3.09718 -0.00023 -0.00002 -0.00973 -0.00975 3.08743 D94 -0.99812 0.00014 0.00001 -0.00104 -0.00103 -0.99915 D95 -3.07160 -0.00004 0.00001 -0.00111 -0.00110 -3.07271 D96 1.06985 -0.00009 -0.00001 -0.00635 -0.00636 1.06350 D97 -1.02664 0.00003 0.00003 -0.00193 -0.00189 -1.02853 D98 1.09495 -0.00007 0.00001 -0.00234 -0.00233 1.09262 D99 -3.11844 -0.00012 0.00002 -0.00525 -0.00523 -3.12367 D100 3.10498 -0.00001 -0.00000 0.00795 0.00797 3.11295 D101 -1.06820 0.00025 -0.00003 0.00845 0.00841 -1.05979 D102 0.97497 -0.00002 -0.00003 0.00368 0.00365 0.97862 D103 -1.08539 0.00001 -0.00000 0.00545 0.00547 -1.07993 D104 1.02461 0.00027 -0.00003 0.00595 0.00590 1.03052 D105 3.06779 0.00001 -0.00003 0.00118 0.00114 3.06892 D106 1.05754 0.00008 0.00001 0.01006 0.01010 1.06764 D107 -3.11563 0.00034 -0.00001 0.01056 0.01053 -3.10510 D108 -1.07246 0.00008 -0.00001 0.00579 0.00577 -1.06669 D109 -3.04283 -0.00009 -0.00011 0.00549 0.00538 -3.03745 D110 1.11236 -0.00000 -0.00009 0.00989 0.00980 1.12216 D111 -0.95119 0.00008 -0.00011 0.00640 0.00629 -0.94490 D112 1.10696 0.00004 -0.00001 -0.00230 -0.00232 1.10464 D113 -3.03465 0.00032 -0.00002 0.00960 0.00945 -3.02521 D114 -0.98443 -0.00006 0.00003 0.00040 0.00040 -0.98403 D115 -0.98540 -0.00004 0.00001 0.00118 0.00121 -0.98418 D116 1.15617 0.00024 0.00000 0.01308 0.01298 1.16915 D117 -3.07679 -0.00014 0.00005 0.00388 0.00393 -3.07286 D118 -3.04216 -0.00003 0.00003 0.00196 0.00203 -3.04014 D119 -0.90059 0.00026 0.00002 0.01386 0.01379 -0.88680 D120 1.14963 -0.00013 0.00007 0.00467 0.00474 1.15437 D121 -1.05488 -0.00012 -0.00003 -0.00558 -0.00561 -1.06048 D122 1.06086 -0.00016 -0.00002 -0.00512 -0.00517 1.05569 D123 -3.13459 0.00001 -0.00004 -0.00357 -0.00365 -3.13824 D124 -0.87884 -0.00005 0.00010 0.03416 0.03436 -0.84448 D125 -2.92798 -0.00064 0.00007 0.02286 0.02303 -2.90495 D126 1.16058 0.00053 0.00006 0.05245 0.05257 1.21314 D127 -2.99858 -0.00015 0.00006 0.02569 0.02583 -2.97276 D128 1.23547 -0.00075 0.00003 0.01438 0.01449 1.24996 D129 -0.95916 0.00042 0.00003 0.04398 0.04403 -0.91514 D130 1.19155 0.00016 0.00003 0.03408 0.03412 1.22567 D131 -0.85759 -0.00044 -0.00000 0.02278 0.02279 -0.83480 D132 -3.05221 0.00073 -0.00000 0.05238 0.05232 -2.99989 D133 0.56969 -0.00005 -0.00062 -0.06026 -0.06092 0.50878 D134 -2.95897 0.00055 -0.00022 -0.03032 -0.03053 -2.98950 D135 2.64750 -0.00078 -0.00057 -0.06846 -0.06905 2.57845 D136 -0.88116 -0.00018 -0.00017 -0.03851 -0.03866 -0.91982 D137 -1.49117 -0.00059 -0.00063 -0.07574 -0.07631 -1.56747 D138 1.26335 0.00001 -0.00022 -0.04580 -0.04592 1.21744 D139 -2.41550 0.00022 0.00032 -0.00320 -0.00323 -2.41872 D140 1.81795 0.00067 0.00027 -0.01127 -0.01085 1.80710 D141 -0.26147 -0.00037 0.00035 -0.02136 -0.02082 -0.28229 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.118871 0.001800 NO RMS Displacement 0.022508 0.001200 NO Predicted change in Energy=-4.392543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.671177 -0.818740 -2.142298 2 6 0 -5.003439 -3.524516 1.413797 3 6 0 -3.878828 -6.689027 0.627978 4 6 0 -5.213518 -2.834728 -0.931270 5 6 0 -6.102647 -4.056877 -1.170621 6 6 0 -5.723969 -5.132681 -0.136375 7 6 0 -4.271370 -5.604654 -0.364122 8 6 0 -3.408764 -4.345640 -0.136395 9 6 0 -3.760319 -3.256125 -1.151597 10 6 0 -2.824801 -2.062793 -1.066011 11 6 0 -5.435615 -2.331566 0.532024 12 7 0 -3.373390 -0.988580 -1.900496 13 7 0 -5.542007 -1.779834 -1.874058 14 7 0 -5.083260 0.303649 -2.736586 15 8 0 -5.829985 -4.641813 1.194320 16 8 0 -3.643184 -3.882793 1.178690 17 8 0 -5.094480 -3.165121 2.723792 18 8 0 -7.451130 -3.651360 -1.085555 19 8 0 -4.075140 -6.178801 -1.642242 20 8 0 -1.571874 -2.419856 -1.569371 21 8 0 -4.808734 -1.202041 0.877165 22 8 0 -4.774322 -7.776118 0.506142 23 1 0 -3.895556 -6.274968 1.635115 24 1 0 -2.853856 -6.997128 0.391202 25 1 0 -5.917821 -4.449287 -2.177113 26 1 0 -6.408555 -5.975687 -0.207827 27 1 0 -2.348655 -4.591909 -0.203037 28 1 0 -3.642475 -3.647067 -2.167975 29 1 0 -2.776543 -1.703333 -0.037530 30 1 0 -6.536469 -2.290094 0.655899 31 1 0 -2.772639 -0.192854 -2.033817 32 1 0 -6.521664 -1.553176 -1.938044 33 1 0 -6.052032 0.444768 -2.948694 34 1 0 -4.426034 0.997238 -3.038468 35 1 0 -8.010595 -4.368896 -1.382885 36 1 0 -4.210118 -5.536564 -2.336802 37 1 0 -0.888599 -2.049134 -1.012079 38 1 0 -4.664804 -8.343370 1.267281 39 1 0 -4.889604 -2.211530 2.687645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.480785 0.000000 3 C 6.539305 3.449114 0.000000 4 C 2.413489 2.453423 4.366723 0.000000 5 C 3.671348 2.858476 3.886971 1.530192 0.000000 6 C 4.872595 2.346997 2.531994 2.484553 1.539615 7 C 5.121204 2.832648 1.521255 2.980233 2.529749 8 C 4.249277 2.370723 2.509320 2.484314 2.900002 9 C 2.784241 2.863324 3.868558 1.529021 2.475493 10 C 2.472886 3.610062 5.038116 2.513963 3.838175 11 C 3.166229 1.545131 4.628203 1.563244 2.514086 12 N 1.331002 4.480242 6.256496 2.780958 4.170852 13 N 1.324386 3.760847 5.755565 1.452431 2.448278 14 N 1.335196 5.646849 7.852927 3.622919 4.744005 15 O 5.204972 1.407018 2.884240 2.857222 2.451415 16 O 4.634021 1.426160 2.869453 2.831311 3.405661 17 O 5.418811 1.361447 4.276465 3.671894 4.120446 18 O 4.107138 3.500577 4.992490 2.386965 1.410704 19 O 5.416232 4.152871 2.335116 3.603361 2.972503 20 O 3.535180 4.679231 5.326931 3.720330 4.833916 21 O 3.046801 2.391605 5.570802 2.469809 3.744026 22 O 7.445131 4.353441 1.413690 5.164919 4.290540 23 H 6.681381 2.973444 1.089059 4.489834 4.202776 24 H 6.920532 4.210159 1.096156 4.964123 4.651775 25 H 3.838776 3.819154 4.128252 2.157538 1.095980 26 H 5.775358 3.257646 2.758068 3.437602 2.168498 27 H 4.836492 3.286542 2.725788 3.438815 3.913430 28 H 3.009704 3.833581 4.138447 2.158127 2.686096 29 H 2.966849 3.222131 5.149280 2.831550 4.229188 30 H 3.670709 2.109121 5.139499 2.136805 2.577964 31 H 2.001986 5.287957 7.106973 3.762047 5.173465 32 H 2.001354 4.174450 6.320286 2.089789 2.651987 33 H 2.038011 5.990500 8.270818 3.940583 4.840342 34 H 2.039851 6.371995 8.533518 4.443464 5.643046 35 H 4.932750 4.192541 5.147628 3.221998 1.944911 36 H 4.744288 4.329513 3.198100 3.206594 2.670415 37 H 4.135113 4.999353 5.758460 4.396431 5.589496 38 H 8.261073 4.832959 1.939927 5.956497 5.136612 39 H 5.031493 1.832916 5.031091 3.686441 4.445559 6 7 8 9 10 6 C 0.000000 7 C 1.544238 0.000000 8 C 2.445323 1.543069 0.000000 9 C 2.899665 2.529205 1.530120 0.000000 10 C 4.323611 3.889729 2.533099 1.518737 0.000000 11 C 2.894158 3.587709 2.934520 2.548726 3.072834 12 N 5.080444 4.947217 3.792513 2.419158 1.466714 13 N 3.780772 4.303914 3.762122 2.424005 2.848898 14 N 6.060139 6.418395 5.583979 4.115137 3.673078 15 O 1.422301 2.405220 2.778638 3.421545 4.559777 16 O 2.760667 2.395765 1.413729 2.415920 3.003470 17 O 3.528187 4.020453 3.523625 4.099622 4.552930 18 O 2.465429 3.800881 4.209946 3.712500 4.891508 19 O 2.465895 1.414829 2.464164 2.980248 4.340151 20 O 5.162633 4.345439 3.022620 2.379742 1.396671 21 O 4.161112 4.605709 3.587400 3.071532 2.907373 22 O 2.881392 2.392817 3.747770 4.920024 6.238139 23 H 2.790357 2.141847 2.664117 4.110652 5.117130 24 H 3.462954 2.125757 2.759831 4.146927 5.145092 25 H 2.160837 2.707880 3.235837 2.670231 4.061610 26 H 1.088312 2.174776 3.414805 3.911505 5.374990 27 H 3.419009 2.179090 1.090377 2.162610 2.714382 28 H 3.266048 2.735241 2.161005 1.095330 2.095910 29 H 4.522999 4.190642 2.718689 2.149448 1.090557 30 H 3.060744 4.142153 3.825642 3.450691 4.097941 31 H 6.059086 5.858469 4.609827 3.337283 2.106191 32 H 4.085974 4.894439 4.553454 3.338197 3.832356 33 H 6.254974 6.815150 6.151740 4.709365 4.499709 34 H 6.905265 7.124677 6.164675 4.700485 3.977226 35 H 2.714003 4.067773 4.767717 4.399613 5.684275 36 H 2.701248 1.974804 2.627214 2.609105 3.949822 37 H 5.801372 4.950223 3.520227 3.118184 1.937000 38 H 3.660684 3.211982 4.419251 5.705184 6.948058 39 H 4.147816 4.605300 3.836994 4.135969 4.286663 11 12 13 14 15 11 C 0.000000 12 N 3.460280 0.000000 13 N 2.470822 2.308610 0.000000 14 N 4.213351 2.300556 2.301153 0.000000 15 O 2.435447 5.381343 4.205805 6.361384 0.000000 16 O 2.457090 4.234459 4.165002 5.910119 2.314833 17 O 2.369606 5.392913 4.822813 6.469020 2.249638 18 O 2.901847 4.937863 2.787310 4.896408 2.967648 19 O 4.623802 5.243809 4.642882 6.651018 3.672587 20 O 4.399108 2.324576 4.032917 4.594529 5.541352 21 O 1.337135 3.133876 2.905299 3.924495 3.602162 22 O 5.484627 7.336565 6.496932 8.711679 3.378148 23 H 4.374815 6.381152 5.935598 7.987528 2.569729 24 H 5.334115 6.451701 6.291083 8.249524 3.879414 25 H 3.472275 4.304316 2.712759 4.857973 3.378067 26 H 3.843646 6.078535 4.597001 6.897905 2.019896 27 H 3.895997 4.112837 4.571387 6.153326 3.751633 28 H 3.497984 2.685424 2.679771 4.243505 4.132765 29 H 2.791010 2.082724 3.320614 4.078458 4.413120 30 H 1.108577 4.270148 2.765864 4.510906 2.513881 31 H 4.271893 1.005911 3.195846 2.465637 6.289790 32 H 2.808315 3.198720 1.007569 2.480821 4.453067 33 H 4.494819 3.213772 2.522661 1.001711 6.564082 34 H 4.984837 2.519229 3.211444 1.002070 7.189330 35 H 3.801067 5.761781 3.610875 5.677541 3.386964 36 H 4.472585 4.644850 4.012615 5.918639 3.986648 37 H 4.810341 2.843984 4.740225 5.109275 6.000622 38 H 6.105452 8.111442 7.329223 9.538186 3.881301 39 H 2.226935 4.984531 4.628297 5.982133 3.003433 16 17 18 19 20 16 O 0.000000 17 O 2.238002 0.000000 18 O 4.436307 4.505702 0.000000 19 O 3.662771 5.402181 4.253842 0.000000 20 O 3.739298 5.603161 6.026303 4.516781 0.000000 21 O 2.938683 2.710233 4.102888 5.626163 4.236257 22 O 4.109717 5.126574 5.168407 2.766917 6.576699 23 H 2.448369 3.506248 5.189168 3.283682 5.525406 24 H 3.307908 5.014543 5.874513 2.509200 5.141862 25 H 4.093446 5.132820 2.044315 2.583173 4.834790 26 H 3.734957 4.268543 2.694414 2.746566 6.155584 27 H 2.021835 4.259296 5.262958 2.751415 2.681058 28 H 3.354957 5.125424 3.959484 2.621693 2.480274 29 H 2.642027 3.890315 5.171550 4.928617 2.076335 30 H 3.343815 2.668555 2.392135 5.144087 5.442046 31 H 4.969276 6.071256 5.894806 6.138518 2.572370 32 H 4.840124 5.134972 2.448065 5.241124 5.038598 33 H 6.447142 6.791561 4.712433 7.034670 5.493671 34 H 6.497075 7.139726 5.880012 7.319024 4.688391 35 H 5.086476 5.178571 0.957217 4.339450 6.729833 36 H 3.926200 5.658219 3.952692 0.955563 4.154894 37 H 3.968565 5.735119 6.755689 5.254074 0.956490 38 H 4.576931 5.396323 5.942593 3.674015 7.259533 39 H 2.573642 0.976021 4.782422 5.928787 5.401196 21 22 23 24 25 21 O 0.000000 22 O 6.584629 0.000000 23 H 5.209891 2.073707 0.000000 24 H 6.135205 2.075626 1.775944 0.000000 25 H 4.593833 4.424393 4.685697 4.740846 0.000000 26 H 5.150178 2.534170 3.130681 3.746740 2.539450 27 H 4.325510 4.065216 2.933324 2.528522 4.081209 28 H 4.075683 5.047875 4.629623 4.288848 2.412643 29 H 2.284242 6.416029 4.994975 5.311691 4.688892 30 H 2.053749 5.764031 4.879806 5.982297 3.615356 31 H 3.692960 8.244029 7.191253 7.223951 5.294330 32 H 3.314035 6.910301 6.477594 6.965258 2.968036 33 H 4.346834 9.008407 8.415256 8.761567 4.956321 34 H 4.507268 9.468756 8.660760 8.839925 5.712442 35 H 5.038721 5.064687 5.447474 6.053672 2.239858 36 H 5.429181 3.662821 4.052199 3.378564 2.030745 37 H 4.433313 7.085350 5.822980 5.505822 5.693076 38 H 7.153425 0.955563 2.237260 2.420622 5.347690 39 H 2.074475 5.978034 4.313638 5.685057 5.452583 26 27 28 29 30 26 H 0.000000 27 H 4.289248 0.000000 28 H 4.112889 2.535287 0.000000 29 H 5.610127 2.924783 3.011102 0.000000 30 H 3.787609 4.855297 4.265073 3.868097 0.000000 31 H 7.070734 4.783640 3.564576 2.503342 5.079311 32 H 4.750269 5.445930 3.567489 4.202432 2.696630 33 H 6.990115 6.828013 4.812338 4.880373 4.550521 34 H 7.782327 6.602556 4.789707 4.361139 5.376694 35 H 2.555205 5.787862 4.496430 6.025820 3.263603 36 H 3.091681 2.985024 1.980131 4.694193 4.990765 37 H 6.821624 3.041713 3.387228 2.152593 5.893950 38 H 3.289761 4.647562 5.907741 7.025536 6.365459 39 H 4.985965 4.525337 5.214705 3.485667 2.616549 31 32 33 34 35 31 H 0.000000 32 H 3.989340 0.000000 33 H 3.463810 2.287738 0.000000 34 H 2.271422 3.479541 1.719637 0.000000 35 H 6.730470 3.233171 5.427622 6.662239 0.000000 36 H 5.541965 4.622730 6.288353 6.574916 4.088647 37 H 2.835371 5.730166 6.052360 5.089212 7.499441 38 H 8.994912 7.734906 9.845314 10.288024 5.832164 39 H 5.554170 4.949147 6.338413 6.580233 5.564533 36 37 38 39 36 H 0.000000 37 H 4.994951 0.000000 38 H 4.590677 7.685871 0.000000 39 H 6.063218 5.451823 6.298209 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.108794 0.023032 0.628241 2 6 0 0.784831 0.991863 -1.366373 3 6 0 3.305195 -1.006904 -0.121750 4 6 0 -0.747475 0.501390 0.485858 5 6 0 0.344234 0.954373 1.457694 6 6 0 1.708376 0.740698 0.776610 7 6 0 1.950585 -0.763767 0.526424 8 6 0 0.822366 -1.188658 -0.436723 9 6 0 -0.548859 -0.989827 0.212489 10 6 0 -1.677290 -1.545951 -0.638352 11 6 0 -0.623701 1.334159 -0.831300 12 7 0 -2.950154 -1.107297 -0.056416 13 7 0 -2.060320 0.697371 1.075420 14 7 0 -4.341935 0.433685 0.933976 15 8 0 1.783587 1.418190 -0.471704 16 8 0 0.926282 -0.406263 -1.609620 17 8 0 0.971648 1.619397 -2.560038 18 8 0 0.100114 2.298901 1.808034 19 8 0 1.965968 -1.522886 1.720259 20 8 0 -1.633904 -2.941656 -0.609832 21 8 0 -1.570641 1.136548 -1.754438 22 8 0 4.319122 -0.476586 0.708453 23 1 0 3.318572 -0.542446 -1.106712 24 1 0 3.423568 -2.090011 -0.241846 25 1 0 0.299374 0.342234 2.365684 26 1 0 2.502924 1.151187 1.396783 27 1 0 0.947772 -2.229578 -0.736191 28 1 0 -0.594196 -1.544316 1.156012 29 1 0 -1.610045 -1.144978 -1.650288 30 1 0 -0.535875 2.387257 -0.496315 31 1 0 -3.775159 -1.524843 -0.452495 32 1 0 -2.224289 1.614463 1.459153 33 1 0 -4.485837 1.269381 1.467200 34 1 0 -5.142811 -0.117592 0.691415 35 1 0 0.682612 2.543138 2.527275 36 1 0 1.115120 -1.505474 2.154835 37 1 0 -1.805378 -3.282457 -1.486944 38 1 0 5.128850 -0.430671 0.203147 39 1 0 0.067464 1.630789 -2.927378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4898307 0.2585076 0.2451763 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.9674318621 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.9285636332 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53515 LenP2D= 111254. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.17D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002481 0.001126 0.000024 Ang= -0.31 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17482188. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2385 2109. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2414 2393. Error on total polarization charges = 0.00885 SCF Done: E(RwB97XD) = -1195.57234180 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53515 LenP2D= 111254. 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 0.002803335 0.003043978 -0.001025813 2 6 -0.000390452 0.000585137 -0.000871820 3 6 0.000671784 0.000491143 0.000721600 4 6 0.000450894 -0.000828391 0.000885615 5 6 0.000272118 0.000072629 -0.000082175 6 6 -0.000329015 0.000121965 0.000084342 7 6 0.000115122 -0.000554947 -0.000384743 8 6 0.000755187 -0.000012486 0.000581838 9 6 -0.000654836 0.000451095 -0.001075800 10 6 -0.001712947 0.000633030 0.001200020 11 6 -0.000738331 -0.001543442 -0.000299180 12 7 0.000861536 -0.000544310 0.000159898 13 7 -0.002391692 -0.001807154 0.001917938 14 7 0.000864807 -0.001141511 0.000864313 15 8 0.000065451 0.000255627 0.001042790 16 8 0.000277729 0.000213128 -0.000007186 17 8 0.000788037 0.000105162 0.000258831 18 8 -0.000587546 -0.000194822 -0.000091718 19 8 -0.000118285 0.000346077 0.000286149 20 8 0.001372778 0.000342178 -0.000740596 21 8 0.001583484 0.001495009 -0.000030080 22 8 -0.000017246 -0.000496139 -0.000178398 23 1 -0.000063064 -0.000362812 -0.000272305 24 1 -0.000428416 0.000000190 -0.000162941 25 1 0.000127148 -0.000146691 0.000163752 26 1 0.000122885 0.000101401 -0.000231504 27 1 -0.000419172 -0.000041342 -0.000155049 28 1 0.000171266 0.000177793 0.000430310 29 1 -0.000039239 -0.000352816 -0.000883991 30 1 0.000469522 0.000218175 0.000353122 31 1 0.000020983 -0.000263916 -0.000091902 32 1 -0.000519266 -0.000583059 -0.000757271 33 1 -0.000334347 0.000559530 -0.000603602 34 1 -0.000508561 0.000552647 -0.000124297 35 1 -0.000190977 -0.000005196 0.000028385 36 1 -0.000145379 0.000274587 -0.000218402 37 1 -0.000194477 -0.000104281 -0.000002606 38 1 -0.000149343 0.000041454 0.000210092 39 1 -0.001861475 -0.001098621 -0.000897618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043978 RMS 0.000778430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003971383 RMS 0.000415674 Search for a local minimum. Step number 13 out of a maximum of 234 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 12 13 DE= -1.94D-04 DEPred=-4.39D-04 R= 4.41D-01 Trust test= 4.41D-01 RLast= 3.15D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.00511 0.00642 0.00801 0.00887 Eigenvalues --- 0.00897 0.00998 0.01195 0.01262 0.01318 Eigenvalues --- 0.01380 0.01528 0.01607 0.01691 0.02161 Eigenvalues --- 0.02456 0.02955 0.03159 0.03464 0.03671 Eigenvalues --- 0.04272 0.04297 0.04588 0.04830 0.05043 Eigenvalues --- 0.05130 0.05310 0.05314 0.05488 0.05716 Eigenvalues --- 0.05948 0.05988 0.06139 0.06158 0.06271 Eigenvalues --- 0.06554 0.06638 0.06840 0.06980 0.07321 Eigenvalues --- 0.07540 0.07681 0.08411 0.08741 0.09304 Eigenvalues --- 0.09883 0.10419 0.10939 0.11061 0.11328 Eigenvalues --- 0.12547 0.13310 0.13631 0.13716 0.14064 Eigenvalues --- 0.15156 0.15531 0.15807 0.15984 0.16004 Eigenvalues --- 0.16025 0.16262 0.16310 0.16523 0.17527 Eigenvalues --- 0.18969 0.20900 0.22124 0.22946 0.23681 Eigenvalues --- 0.24706 0.25200 0.25641 0.26194 0.26812 Eigenvalues --- 0.28456 0.29915 0.30610 0.31631 0.32123 Eigenvalues --- 0.32898 0.34598 0.35349 0.36630 0.37057 Eigenvalues --- 0.37217 0.37229 0.37230 0.37232 0.37242 Eigenvalues --- 0.37274 0.37391 0.38048 0.39203 0.40027 Eigenvalues --- 0.40607 0.41049 0.45176 0.46823 0.47685 Eigenvalues --- 0.47933 0.48083 0.49238 0.52863 0.54814 Eigenvalues --- 0.55449 0.55472 0.55569 0.55695 0.55912 Eigenvalues --- 0.64182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-3.69893651D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76822 0.23178 Iteration 1 RMS(Cart)= 0.01141247 RMS(Int)= 0.00025550 Iteration 2 RMS(Cart)= 0.00025163 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51523 -0.00007 -0.00062 0.00158 0.00096 2.51618 R2 2.50273 0.00397 0.00389 0.00250 0.00637 2.50909 R3 2.52315 -0.00009 -0.00090 0.00027 -0.00063 2.52253 R4 2.91988 -0.00053 -0.00172 0.00121 -0.00051 2.91936 R5 2.65888 -0.00029 -0.00095 0.00066 -0.00029 2.65859 R6 2.69505 0.00051 0.00113 0.00004 0.00117 2.69622 R7 2.57276 -0.00081 -0.00068 0.00003 -0.00065 2.57211 R8 2.87475 0.00044 -0.00012 0.00113 0.00101 2.87577 R9 2.67149 0.00045 0.00043 0.00076 0.00119 2.67267 R10 2.05802 -0.00039 -0.00016 -0.00075 -0.00091 2.05711 R11 2.07143 -0.00036 -0.00026 -0.00045 -0.00071 2.07072 R12 2.89164 0.00042 0.00037 0.00076 0.00113 2.89277 R13 2.88943 -0.00027 0.00123 -0.00200 -0.00074 2.88869 R14 2.95410 -0.00057 0.00069 -0.00527 -0.00457 2.94953 R15 2.74470 0.00022 0.00126 -0.00032 0.00092 2.74561 R16 2.90945 0.00001 0.00031 -0.00053 -0.00021 2.90924 R17 2.66584 0.00068 0.00027 0.00046 0.00072 2.66657 R18 2.07110 -0.00008 0.00003 -0.00031 -0.00027 2.07083 R19 2.91819 0.00003 -0.00054 0.00074 0.00019 2.91838 R20 2.68776 0.00034 0.00011 0.00009 0.00020 2.68796 R21 2.05661 -0.00014 0.00001 -0.00017 -0.00016 2.05645 R22 2.91598 0.00015 -0.00030 0.00186 0.00156 2.91754 R23 2.67364 -0.00035 -0.00047 -0.00007 -0.00053 2.67310 R24 2.89151 0.00017 0.00038 0.00193 0.00232 2.89382 R25 2.67156 -0.00013 0.00046 -0.00036 0.00010 2.67166 R26 2.06051 -0.00039 -0.00035 -0.00043 -0.00077 2.05974 R27 2.87000 0.00027 0.00051 -0.00061 -0.00009 2.86990 R28 2.06987 -0.00045 -0.00038 -0.00064 -0.00103 2.06885 R29 2.77169 -0.00087 0.00367 -0.00443 -0.00075 2.77094 R30 2.63932 0.00126 -0.00140 0.00335 0.00195 2.64127 R31 2.06085 -0.00095 -0.00002 -0.00243 -0.00245 2.05840 R32 2.52682 0.00200 0.00152 0.00266 0.00419 2.53100 R33 2.09491 -0.00042 -0.00049 -0.00074 -0.00123 2.09368 R34 1.90090 -0.00018 0.00009 0.00014 0.00023 1.90112 R35 1.90403 0.00042 0.00046 0.00049 0.00095 1.90498 R36 1.89296 0.00053 0.00037 0.00092 0.00129 1.89425 R37 1.89364 0.00008 0.00038 -0.00038 0.00000 1.89364 R38 1.84441 -0.00143 -0.00150 0.00273 0.00124 1.84565 R39 1.80888 0.00011 0.00000 0.00010 0.00010 1.80898 R40 1.80575 0.00037 0.00010 0.00030 0.00040 1.80615 R41 1.80750 -0.00018 -0.00004 -0.00035 -0.00039 1.80712 R42 1.80575 0.00012 0.00003 0.00015 0.00018 1.80594 A1 2.10799 -0.00041 -0.00034 -0.00104 -0.00132 2.10668 A2 2.08180 0.00026 0.00079 0.00265 0.00342 2.08522 A3 2.09121 0.00015 -0.00033 -0.00175 -0.00211 2.08911 A4 1.93881 0.00051 0.00154 0.00150 0.00303 1.94184 A5 1.94621 -0.00029 -0.00077 -0.00033 -0.00109 1.94512 A6 1.90350 -0.00022 -0.00158 -0.00091 -0.00249 1.90100 A7 1.91250 0.00017 -0.00019 -0.00082 -0.00101 1.91149 A8 1.89698 -0.00066 -0.00020 -0.00024 -0.00044 1.89654 A9 1.86369 0.00047 0.00119 0.00077 0.00196 1.86564 A10 1.90549 0.00021 -0.00008 0.00071 0.00064 1.90612 A11 1.90512 0.00016 -0.00010 0.00132 0.00122 1.90634 A12 1.87629 -0.00013 0.00045 -0.00081 -0.00036 1.87594 A13 1.94157 -0.00019 -0.00029 -0.00063 -0.00093 1.94064 A14 1.93644 -0.00013 -0.00005 -0.00120 -0.00125 1.93520 A15 1.89756 0.00010 0.00009 0.00064 0.00073 1.89829 A16 1.88555 0.00011 0.00033 0.00152 0.00184 1.88740 A17 1.89752 -0.00004 -0.00011 -0.00057 -0.00068 1.89684 A18 1.92531 0.00010 0.00052 -0.00019 0.00032 1.92563 A19 1.93759 0.00009 -0.00027 -0.00040 -0.00068 1.93691 A20 1.89820 -0.00020 0.00184 -0.00316 -0.00131 1.89689 A21 1.91952 -0.00006 -0.00226 0.00279 0.00053 1.92005 A22 1.88609 -0.00006 -0.00016 0.00076 0.00059 1.88668 A23 1.89274 0.00034 0.00107 0.00074 0.00181 1.89455 A24 1.90882 -0.00005 0.00011 -0.00080 -0.00069 1.90813 A25 1.97737 -0.00020 -0.00140 0.00164 0.00023 1.97760 A26 1.90207 -0.00002 -0.00013 -0.00167 -0.00179 1.90027 A27 1.89600 -0.00001 0.00054 -0.00072 -0.00018 1.89582 A28 1.92394 -0.00011 0.00011 -0.00216 -0.00204 1.92190 A29 1.94873 -0.00002 -0.00050 0.00096 0.00047 1.94920 A30 1.92030 -0.00005 -0.00059 -0.00056 -0.00115 1.91915 A31 1.88976 0.00016 0.00041 0.00096 0.00137 1.89113 A32 1.92333 -0.00005 0.00023 -0.00109 -0.00087 1.92246 A33 1.85654 0.00009 0.00036 0.00202 0.00238 1.85892 A34 1.94379 -0.00001 0.00058 0.00041 0.00099 1.94478 A35 1.91889 0.00002 -0.00031 0.00219 0.00187 1.92076 A36 1.83806 0.00021 0.00095 -0.00036 0.00059 1.83865 A37 1.82834 0.00006 0.00009 -0.00011 -0.00002 1.82833 A38 1.96896 -0.00015 -0.00055 -0.00123 -0.00178 1.96718 A39 1.96805 -0.00014 -0.00078 -0.00079 -0.00156 1.96649 A40 1.93330 0.00005 -0.00043 -0.00101 -0.00144 1.93186 A41 1.88779 -0.00002 0.00111 0.00058 0.00169 1.88948 A42 1.92858 -0.00005 -0.00037 -0.00066 -0.00104 1.92754 A43 1.92406 -0.00008 -0.00044 0.00043 -0.00001 1.92406 A44 1.92160 -0.00010 -0.00036 -0.00015 -0.00051 1.92108 A45 1.86713 0.00021 0.00055 0.00089 0.00145 1.86857 A46 1.89547 -0.00014 -0.00050 -0.00060 -0.00111 1.89436 A47 1.93989 0.00035 -0.00188 0.00062 -0.00123 1.93866 A48 1.91169 0.00004 0.00030 0.00239 0.00269 1.91438 A49 1.96121 -0.00024 0.00003 -0.00089 -0.00088 1.96032 A50 1.91431 0.00008 0.00096 -0.00056 0.00040 1.91471 A51 1.84052 -0.00008 0.00117 -0.00086 0.00032 1.84083 A52 1.88916 0.00064 -0.00176 0.00123 -0.00043 1.88873 A53 1.90859 0.00033 0.00386 -0.00040 0.00347 1.91205 A54 1.91707 -0.00027 -0.00123 0.00019 -0.00102 1.91604 A55 1.89412 -0.00080 -0.00313 -0.00078 -0.00398 1.89014 A56 1.88779 0.00004 -0.00212 0.00341 0.00129 1.88907 A57 1.96541 0.00007 0.00398 -0.00346 0.00056 1.96597 A58 1.81929 0.00009 -0.00003 0.00122 0.00119 1.82049 A59 1.95386 0.00023 -0.00017 -0.00195 -0.00212 1.95173 A60 1.81612 -0.00024 0.00030 0.00064 0.00093 1.81705 A61 2.03410 -0.00034 -0.00005 0.00117 0.00113 2.03523 A62 1.83146 0.00010 0.00074 0.00146 0.00219 1.83366 A63 1.98790 0.00016 -0.00067 -0.00219 -0.00286 1.98504 A64 2.16700 -0.00004 -0.00157 0.00111 -0.00037 2.16664 A65 2.04575 0.00009 -0.00017 0.00598 0.00577 2.05153 A66 2.01683 -0.00004 -0.00057 0.00038 -0.00026 2.01657 A67 2.10578 -0.00037 -0.00007 0.00206 0.00199 2.10777 A68 2.05241 0.00043 -0.00189 0.00815 0.00617 2.05858 A69 2.00921 0.00007 -0.00139 0.00438 0.00290 2.01211 A70 2.10732 0.00037 0.00146 0.00102 0.00248 2.10980 A71 2.11006 0.00052 -0.00020 0.00403 0.00382 2.11388 A72 2.06349 -0.00089 -0.00124 -0.00455 -0.00580 2.05769 A73 1.95650 -0.00037 0.00019 -0.00128 -0.00110 1.95540 A74 1.97551 -0.00011 -0.00033 -0.00063 -0.00096 1.97455 A75 1.78057 -0.00138 -0.00347 0.00144 -0.00203 1.77855 A76 1.90126 0.00028 0.00027 0.00022 0.00049 1.90175 A77 1.94367 -0.00013 -0.00059 0.00063 0.00005 1.94371 A78 1.90897 -0.00017 -0.00119 0.00078 -0.00041 1.90856 A79 1.89151 0.00001 -0.00040 0.00051 0.00011 1.89161 D1 -0.25387 0.00006 -0.00939 0.01746 0.00805 -0.24582 D2 -3.03339 0.00003 -0.00216 -0.00701 -0.00922 -3.04261 D3 2.95871 0.00004 -0.01149 0.01968 0.00819 2.96690 D4 0.17919 0.00001 -0.00425 -0.00478 -0.00908 0.17011 D5 0.35889 -0.00001 -0.00186 -0.01109 -0.01297 0.34591 D6 2.97789 0.00028 -0.00905 0.02067 0.01164 2.98953 D7 -2.85407 0.00002 0.00029 -0.01315 -0.01289 -2.86696 D8 -0.23506 0.00031 -0.00690 0.01861 0.01172 -0.22335 D9 3.11596 -0.00018 -0.01717 0.00416 -0.01301 3.10295 D10 0.04864 -0.00017 -0.01753 -0.00364 -0.02118 0.02746 D11 0.04466 -0.00018 -0.01925 0.00634 -0.01290 0.03176 D12 -3.02267 -0.00017 -0.01961 -0.00146 -0.02107 -3.04373 D13 -1.10446 -0.00009 0.00114 0.00041 0.00155 -1.10290 D14 2.96526 0.00013 0.00132 -0.00069 0.00063 2.96589 D15 0.81073 -0.00004 0.00204 0.00267 0.00471 0.81545 D16 1.03438 0.00029 0.00144 0.00019 0.00163 1.03602 D17 -1.17909 0.00051 0.00163 -0.00091 0.00072 -1.17837 D18 2.94957 0.00034 0.00235 0.00245 0.00480 2.95437 D19 3.08827 0.00055 0.00146 0.00037 0.00183 3.09010 D20 0.87480 0.00077 0.00164 -0.00073 0.00091 0.87571 D21 -1.27973 0.00060 0.00237 0.00262 0.00499 -1.27474 D22 1.11316 -0.00009 -0.00073 -0.00321 -0.00394 1.10921 D23 -1.04506 -0.00019 -0.00067 -0.00325 -0.00392 -1.04898 D24 -3.07570 -0.00047 -0.00187 -0.00357 -0.00545 -3.08114 D25 -1.11547 -0.00024 -0.00180 0.00242 0.00062 -1.11485 D26 1.03840 0.00033 -0.00051 0.00353 0.00302 1.04141 D27 3.08998 -0.00010 -0.00019 0.00324 0.00305 3.09303 D28 -0.55689 0.00112 0.01641 0.05175 0.06815 -0.48874 D29 -2.67303 0.00102 0.01561 0.05062 0.06623 -2.60680 D30 1.54838 0.00092 0.01530 0.05129 0.06659 1.61497 D31 1.00999 -0.00002 0.00563 -0.00807 -0.00244 1.00755 D32 3.02856 0.00007 0.00589 -0.00662 -0.00073 3.02783 D33 -1.12985 0.00004 0.00536 -0.00658 -0.00122 -1.13107 D34 -1.11577 -0.00000 0.00610 -0.00856 -0.00246 -1.11823 D35 0.90280 0.00008 0.00636 -0.00712 -0.00075 0.90205 D36 3.02758 0.00005 0.00583 -0.00707 -0.00125 3.02633 D37 3.11204 -0.00013 0.00579 -0.00958 -0.00379 3.10825 D38 -1.15258 -0.00004 0.00606 -0.00813 -0.00207 -1.15465 D39 0.97220 -0.00007 0.00552 -0.00809 -0.00257 0.96963 D40 -2.89228 0.00002 0.00094 0.01527 0.01621 -2.87608 D41 -0.78871 0.00023 0.00058 0.01698 0.01756 -0.77115 D42 1.32613 0.00013 0.00046 0.01654 0.01700 1.34313 D43 1.08068 0.00016 -0.00074 -0.00015 -0.00089 1.07979 D44 -3.05259 0.00008 -0.00189 0.00276 0.00086 -3.05173 D45 -0.98768 0.00024 -0.00056 0.00187 0.00130 -0.98637 D46 -1.02361 0.00000 -0.00054 -0.00023 -0.00077 -1.02437 D47 1.12631 -0.00007 -0.00170 0.00268 0.00099 1.12730 D48 -3.09196 0.00009 -0.00036 0.00179 0.00143 -3.09053 D49 -3.12975 0.00003 0.00199 -0.00318 -0.00118 -3.13094 D50 -0.97984 -0.00004 0.00084 -0.00027 0.00057 -0.97927 D51 1.08507 0.00012 0.00217 -0.00117 0.00102 1.08609 D52 -1.07317 -0.00002 0.00011 0.00161 0.00172 -1.07145 D53 3.04395 0.00014 0.00167 0.00274 0.00443 3.04837 D54 1.01714 0.00001 0.00115 0.00199 0.00313 1.02028 D55 1.00588 0.00005 0.00003 0.00162 0.00164 1.00752 D56 -1.16019 0.00022 0.00158 0.00275 0.00435 -1.15585 D57 3.09619 0.00009 0.00107 0.00199 0.00305 3.09924 D58 3.12009 -0.00009 -0.00176 0.00277 0.00102 3.12111 D59 0.95402 0.00007 -0.00020 0.00390 0.00372 0.95774 D60 -1.07279 -0.00006 -0.00072 0.00314 0.00243 -1.07036 D61 1.06623 -0.00024 -0.00080 -0.00065 -0.00145 1.06478 D62 -3.05442 -0.00010 -0.00108 -0.00147 -0.00254 -3.05696 D63 -0.83770 -0.00004 -0.00139 -0.00233 -0.00372 -0.84142 D64 -1.00562 -0.00040 -0.00098 -0.00191 -0.00289 -1.00851 D65 1.15691 -0.00026 -0.00125 -0.00273 -0.00398 1.15293 D66 -2.90955 -0.00021 -0.00156 -0.00359 -0.00515 -2.91470 D67 -3.10724 -0.00017 -0.00161 0.00046 -0.00116 -3.10840 D68 -0.94471 -0.00003 -0.00188 -0.00036 -0.00225 -0.94696 D69 1.27202 0.00002 -0.00220 -0.00122 -0.00343 1.26859 D70 -2.77442 0.00002 0.00406 0.00123 0.00529 -2.76913 D71 0.87760 -0.00037 0.01125 -0.03088 -0.01963 0.85797 D72 -0.70940 0.00009 0.00589 0.00105 0.00694 -0.70247 D73 2.94262 -0.00030 0.01308 -0.03106 -0.01799 2.92463 D74 1.41584 0.00004 0.00530 0.00029 0.00560 1.42144 D75 -1.21532 -0.00035 0.01249 -0.03183 -0.01933 -1.23465 D76 -1.12249 0.00003 0.00046 -0.00033 0.00014 -1.12235 D77 0.97876 0.00014 0.00073 0.00007 0.00079 0.97955 D78 3.03600 0.00020 0.00049 0.00282 0.00331 3.03931 D79 3.06308 -0.00023 0.00011 -0.00281 -0.00270 3.06038 D80 -1.11886 -0.00012 0.00037 -0.00241 -0.00204 -1.12090 D81 0.93838 -0.00006 0.00013 0.00034 0.00047 0.93885 D82 0.95017 -0.00007 0.00043 -0.00179 -0.00136 0.94881 D83 3.05142 0.00004 0.00070 -0.00140 -0.00070 3.05072 D84 -1.17452 0.00010 0.00046 0.00136 0.00181 -1.17271 D85 2.97075 0.00005 -0.00229 0.00176 -0.00054 2.97021 D86 -1.21861 0.00009 -0.00265 0.00426 0.00161 -1.21699 D87 0.89772 -0.00008 -0.00335 0.00271 -0.00064 0.89708 D88 -3.12204 0.00009 0.00075 0.00526 0.00600 -3.11604 D89 1.08758 0.00003 0.00076 0.00250 0.00327 1.09085 D90 -1.05940 0.00025 0.00198 0.00427 0.00625 -1.05316 D91 1.02479 0.00008 0.00102 0.00479 0.00582 1.03060 D92 -1.04877 0.00002 0.00104 0.00204 0.00308 -1.04569 D93 3.08743 0.00024 0.00226 0.00380 0.00606 3.09349 D94 -0.99915 -0.00009 0.00024 0.00242 0.00265 -0.99649 D95 -3.07271 -0.00015 0.00026 -0.00034 -0.00008 -3.07279 D96 1.06350 0.00008 0.00147 0.00142 0.00290 1.06639 D97 -1.02853 0.00010 0.00044 0.00231 0.00275 -1.02578 D98 1.09262 0.00005 0.00054 0.00087 0.00141 1.09403 D99 -3.12367 0.00012 0.00121 0.00117 0.00238 -3.12128 D100 3.11295 -0.00009 -0.00185 -0.00423 -0.00608 3.10688 D101 -1.05979 -0.00018 -0.00195 -0.00394 -0.00589 -1.06568 D102 0.97862 0.00004 -0.00085 -0.00290 -0.00374 0.97488 D103 -1.07993 -0.00005 -0.00127 -0.00268 -0.00395 -1.08388 D104 1.03052 -0.00014 -0.00137 -0.00240 -0.00377 1.02675 D105 3.06892 0.00008 -0.00026 -0.00135 -0.00162 3.06731 D106 1.06764 -0.00028 -0.00234 -0.00473 -0.00707 1.06057 D107 -3.10510 -0.00037 -0.00244 -0.00445 -0.00688 -3.11199 D108 -1.06669 -0.00015 -0.00134 -0.00340 -0.00474 -1.07143 D109 -3.03745 -0.00006 -0.00125 -0.00566 -0.00690 -3.04436 D110 1.12216 -0.00010 -0.00227 -0.00521 -0.00748 1.11467 D111 -0.94490 0.00003 -0.00146 -0.00366 -0.00512 -0.95001 D112 1.10464 -0.00003 0.00054 -0.00032 0.00022 1.10486 D113 -3.02521 0.00016 -0.00219 -0.00056 -0.00273 -3.02794 D114 -0.98403 -0.00004 -0.00009 -0.00253 -0.00262 -0.98665 D115 -0.98418 0.00002 -0.00028 -0.00067 -0.00096 -0.98514 D116 1.16915 0.00021 -0.00301 -0.00091 -0.00391 1.16524 D117 -3.07286 0.00001 -0.00091 -0.00288 -0.00380 -3.07665 D118 -3.04014 -0.00012 -0.00047 -0.00194 -0.00241 -3.04255 D119 -0.88680 0.00007 -0.00320 -0.00218 -0.00536 -0.89217 D120 1.15437 -0.00014 -0.00110 -0.00415 -0.00525 1.14912 D121 -1.06048 0.00013 0.00130 -0.00059 0.00071 -1.05977 D122 1.05569 0.00012 0.00120 -0.00121 0.00000 1.05569 D123 -3.13824 0.00008 0.00085 -0.00061 0.00025 -3.13799 D124 -0.84448 -0.00033 -0.00796 -0.00097 -0.00897 -0.85345 D125 -2.90495 0.00008 -0.00534 -0.00052 -0.00589 -2.91084 D126 1.21314 -0.00006 -0.01218 0.00396 -0.00825 1.20490 D127 -2.97276 -0.00023 -0.00599 -0.00001 -0.00601 -2.97877 D128 1.24996 0.00018 -0.00336 0.00044 -0.00294 1.24702 D129 -0.91514 0.00004 -0.01020 0.00492 -0.00529 -0.92043 D130 1.22567 -0.00014 -0.00791 0.00170 -0.00622 1.21945 D131 -0.83480 0.00027 -0.00528 0.00214 -0.00314 -0.83794 D132 -2.99989 0.00013 -0.01213 0.00663 -0.00550 -3.00539 D133 0.50878 -0.00002 0.01412 -0.01108 0.00303 0.51181 D134 -2.98950 0.00003 0.00708 0.01407 0.02112 -2.96838 D135 2.57845 0.00028 0.01600 -0.01130 0.00471 2.58316 D136 -0.91982 0.00034 0.00896 0.01385 0.02280 -0.89702 D137 -1.56747 -0.00008 0.01769 -0.01390 0.00377 -1.56370 D138 1.21744 -0.00003 0.01064 0.01125 0.02186 1.23930 D139 -2.41872 0.00023 0.00075 0.02144 0.02227 -2.39646 D140 1.80710 -0.00026 0.00251 0.02063 0.02312 1.83022 D141 -0.28229 0.00017 0.00483 0.01905 0.02383 -0.25846 Item Value Threshold Converged? Maximum Force 0.003971 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.105633 0.001800 NO RMS Displacement 0.011401 0.001200 NO Predicted change in Energy=-1.892756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.668441 -0.818059 -2.145653 2 6 0 -4.997460 -3.524624 1.417974 3 6 0 -3.874239 -6.695871 0.617445 4 6 0 -5.212195 -2.833633 -0.925280 5 6 0 -6.103732 -4.055425 -1.161304 6 6 0 -5.722358 -5.132283 -0.129316 7 6 0 -4.270843 -5.603827 -0.365404 8 6 0 -3.406323 -4.345472 -0.135706 9 6 0 -3.759713 -3.253838 -1.149842 10 6 0 -2.825677 -2.059664 -1.060739 11 6 0 -5.428965 -2.331500 0.536583 12 7 0 -3.370911 -0.987667 -1.899564 13 7 0 -5.542381 -1.778194 -1.867612 14 7 0 -5.081643 0.296882 -2.752311 15 8 0 -5.823327 -4.643004 1.202470 16 8 0 -3.637174 -3.883634 1.180419 17 8 0 -5.088053 -3.161990 2.726748 18 8 0 -7.452628 -3.650582 -1.073282 19 8 0 -4.081889 -6.168370 -1.648575 20 8 0 -1.568320 -2.410985 -1.559938 21 8 0 -4.797261 -1.202412 0.882949 22 8 0 -4.772308 -7.781497 0.494234 23 1 0 -3.883897 -6.289882 1.627436 24 1 0 -2.852076 -7.004765 0.371480 25 1 0 -5.921318 -4.448511 -2.167816 26 1 0 -6.406809 -5.975203 -0.201796 27 1 0 -2.347234 -4.593138 -0.206549 28 1 0 -3.641117 -3.642155 -2.166555 29 1 0 -2.783525 -1.700484 -0.033266 30 1 0 -6.528447 -2.284684 0.664842 31 1 0 -2.762698 -0.199866 -2.046347 32 1 0 -6.523692 -1.560339 -1.943640 33 1 0 -6.049065 0.431877 -2.977398 34 1 0 -4.429440 0.998333 -3.046832 35 1 0 -8.012741 -4.368308 -1.369096 36 1 0 -4.225835 -5.522183 -2.337940 37 1 0 -0.889549 -2.054956 -0.988104 38 1 0 -4.669184 -8.346126 1.258334 39 1 0 -4.945503 -2.196967 2.678733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487002 0.000000 3 C 6.543251 3.458219 0.000000 4 C 2.418164 2.452431 4.368868 0.000000 5 C 3.675532 2.856267 3.886713 1.530790 0.000000 6 C 4.877385 2.346093 2.533378 2.485481 1.539503 7 C 5.121616 2.833989 1.521791 2.978855 2.527941 8 C 4.251525 2.370533 2.512082 2.484000 2.900343 9 C 2.783962 2.863393 3.870918 1.528629 2.477316 10 C 2.472732 3.606489 5.040852 2.512538 3.839116 11 C 3.172268 1.544860 4.633729 1.560823 2.511980 12 N 1.331507 4.481949 6.258775 2.783370 4.174263 13 N 1.327756 3.760589 5.756887 1.452916 2.449442 14 N 1.334864 5.657055 7.855677 3.627011 4.745370 15 O 5.212858 1.406866 2.890581 2.859130 2.451796 16 O 4.639398 1.426779 2.877814 2.831459 3.405449 17 O 5.423134 1.361103 4.290783 3.668861 4.116647 18 O 4.113983 3.500010 4.993717 2.389320 1.411087 19 O 5.405271 4.151070 2.335856 3.594609 2.964763 20 O 3.534293 4.676232 5.330901 3.722801 4.840769 21 O 3.055610 2.391443 5.576786 2.470373 3.745065 22 O 7.447769 4.361760 1.414318 5.166225 4.289185 23 H 6.692724 2.988402 1.088577 4.497376 4.206843 24 H 6.921739 4.220095 1.095779 4.964886 4.649871 25 H 3.840622 3.816408 4.122964 2.157448 1.095837 26 H 5.778982 3.258106 2.757613 3.438022 2.167501 27 H 4.837287 3.287019 2.726205 3.438086 3.913051 28 H 3.005220 3.834361 4.138862 2.159342 2.691801 29 H 2.965428 3.214823 5.154315 2.824562 4.223977 30 H 3.675526 2.109166 5.148362 2.135966 2.578898 31 H 2.005962 5.296196 7.108402 3.767434 5.177947 32 H 2.008418 4.181895 6.320795 2.092453 2.648371 33 H 2.039672 6.006585 8.273908 3.946529 4.841184 34 H 2.041697 6.380774 8.540254 4.449455 5.647914 35 H 4.938791 4.191836 5.146950 3.224168 1.945609 36 H 4.728811 4.323486 3.199292 3.193245 2.657508 37 H 4.141239 4.982375 5.746673 4.392671 5.587448 38 H 8.261896 4.835301 1.940623 5.954041 5.130564 39 H 5.025221 1.831634 5.063264 3.669520 4.420547 6 7 8 9 10 6 C 0.000000 7 C 1.544341 0.000000 8 C 2.446044 1.543896 0.000000 9 C 2.902070 2.529634 1.531346 0.000000 10 C 4.324269 3.890127 2.533328 1.518688 0.000000 11 C 2.893767 3.586496 2.932428 2.545808 3.066339 12 N 5.083397 4.946965 3.793059 2.418425 1.466318 13 N 3.782061 4.302198 3.762068 2.422937 2.847938 14 N 6.063535 6.416626 5.586122 4.113759 3.674794 15 O 1.422407 2.406577 2.778695 3.423690 4.558691 16 O 2.760892 2.397951 1.413779 2.416976 3.001363 17 O 3.527252 4.023905 3.524555 4.098887 4.547364 18 O 2.465836 3.800002 4.211235 3.714955 4.892837 19 O 2.464298 1.414546 2.463355 2.974395 4.336482 20 O 5.167995 4.350262 3.024720 2.383439 1.397702 21 O 4.162255 4.605209 3.584855 3.068728 2.898266 22 O 2.882662 2.394304 3.750868 4.922198 6.240728 23 H 2.793949 2.142850 2.667860 4.116583 5.122583 24 H 3.463453 2.125682 2.763380 4.148214 5.148395 25 H 2.159308 2.703241 3.235009 2.671339 4.063890 26 H 1.088228 2.174176 3.415158 3.913022 5.375289 27 H 3.418788 2.178761 1.089967 2.163013 2.716070 28 H 3.271451 2.736578 2.161973 1.094787 2.095721 29 H 4.519204 4.190288 2.719251 2.147694 1.089260 30 H 3.064195 4.144260 3.825621 3.449380 4.091304 31 H 6.063278 5.856865 4.609864 3.335342 2.105763 32 H 4.085670 4.890394 4.554511 3.337309 3.834600 33 H 6.259248 6.812805 6.154864 4.708034 4.502398 34 H 6.911439 7.127673 6.170710 4.704047 3.983462 35 H 2.714142 4.066413 4.768738 4.402087 5.685997 36 H 2.696224 1.974738 2.627943 2.602736 3.947242 37 H 5.793402 4.941193 3.508161 3.114694 1.937495 38 H 3.655617 3.211760 4.420792 5.705948 6.949548 39 H 4.135785 4.618293 3.860856 4.145004 4.300716 11 12 13 14 15 11 C 0.000000 12 N 3.460676 0.000000 13 N 2.469648 2.311110 0.000000 14 N 4.224434 2.303008 2.302370 0.000000 15 O 2.437618 5.385020 4.208500 6.371253 0.000000 16 O 2.456453 4.236014 4.165715 5.918578 2.314388 17 O 2.367015 5.392497 4.819694 6.479500 2.248879 18 O 2.902905 4.943103 2.790312 4.901344 2.969608 19 O 4.616394 5.235281 4.631917 6.634547 3.672574 20 O 4.393892 2.321748 4.035869 4.593227 5.542372 21 O 1.339350 3.134162 2.907286 3.942572 3.604522 22 O 5.489578 7.338277 6.496998 8.711828 3.384726 23 H 4.387025 6.388769 5.943169 8.000140 2.579571 24 H 5.339197 6.452310 6.290335 8.248823 3.885458 25 H 3.469571 4.307433 2.713727 4.854425 3.377315 26 H 3.844211 6.080675 4.597507 6.899293 2.021675 27 H 3.894139 4.112619 4.570777 6.153876 3.751139 28 H 3.495878 2.681529 2.679276 4.234883 4.136915 29 H 2.778715 2.082354 3.313932 4.082159 4.407478 30 H 1.107927 4.269480 2.764450 4.520471 2.519506 31 H 4.280697 1.006031 3.201515 2.474399 6.297915 32 H 2.818620 3.204672 1.008074 2.486508 4.459971 33 H 4.513184 3.217039 2.524434 1.002394 6.578500 34 H 4.992764 2.526044 3.215322 1.002071 7.198901 35 H 3.802118 5.766864 3.613848 5.680548 3.388502 36 H 4.459917 4.635181 3.996493 5.896238 3.982391 37 H 4.796607 2.850793 4.743308 5.120275 5.986549 38 H 6.105237 8.112013 7.326100 9.537137 3.879211 39 H 2.200146 4.990245 4.604442 5.977797 2.988816 16 17 18 19 20 16 O 0.000000 17 O 2.239856 0.000000 18 O 4.437473 4.502241 0.000000 19 O 3.663468 5.403160 4.246422 0.000000 20 O 3.736095 5.597160 6.033118 4.521485 0.000000 21 O 2.936535 2.706307 4.107475 5.619707 4.225447 22 O 4.117367 5.140395 5.167754 2.769565 6.582368 23 H 2.459822 3.527349 5.195731 3.284237 5.528751 24 H 3.318466 5.031282 5.873922 2.508509 5.145991 25 H 4.092319 5.128960 2.044409 2.571191 4.844545 26 H 3.735781 4.269621 2.693899 2.745130 6.161102 27 H 2.022627 4.261983 5.263524 2.751331 2.683311 28 H 3.355676 5.125290 3.965215 2.616170 2.486011 29 H 2.639676 3.881304 5.165756 4.925136 2.076598 30 H 3.343938 2.663805 2.396010 5.140093 5.437688 31 H 4.974623 6.079793 5.903367 6.125481 2.559722 32 H 4.846589 5.141874 2.447358 5.223353 5.042473 33 H 6.459744 6.810044 4.718274 7.014186 5.492552 34 H 6.506223 7.146767 5.886168 7.310098 4.692580 35 H 5.087291 5.175418 0.957269 4.332428 6.737811 36 H 3.925585 5.653760 3.938838 0.955773 4.165000 37 H 3.949177 5.714288 6.754797 5.248564 0.956285 38 H 4.580933 5.404347 5.935666 3.679355 7.265254 39 H 2.607971 0.976675 4.740916 5.936620 5.423789 21 22 23 24 25 21 O 0.000000 22 O 6.590605 0.000000 23 H 5.222149 2.073242 0.000000 24 H 6.141062 2.075012 1.775707 0.000000 25 H 4.594326 4.417638 4.684620 4.733149 0.000000 26 H 5.152363 2.533525 3.132123 3.744966 2.536084 27 H 4.322807 4.066660 2.933219 2.530796 4.079407 28 H 4.072896 5.049114 4.632900 4.286182 2.418580 29 H 2.267743 6.419675 5.003131 5.320142 4.685477 30 H 2.053262 5.773048 4.895083 5.990069 3.615897 31 H 3.704770 8.244648 7.200143 7.222224 5.295528 32 H 3.331408 6.907488 6.487655 6.962925 2.958826 33 H 4.374951 9.007877 8.430568 8.760100 4.948730 34 H 4.519043 9.473232 8.675510 8.844349 5.715460 35 H 5.043205 5.061844 5.451514 6.050866 2.240187 36 H 5.418586 3.663925 4.053454 3.380270 2.014044 37 H 4.415641 7.075763 5.808767 5.495506 5.695570 38 H 7.154716 0.955661 2.231827 2.426446 5.338327 39 H 2.058143 5.999083 4.357084 5.728941 5.432375 26 27 28 29 30 26 H 0.000000 27 H 4.288389 0.000000 28 H 4.117335 2.533797 0.000000 29 H 5.606229 2.930498 3.009396 0.000000 30 H 3.792860 4.854979 4.265701 3.853970 0.000000 31 H 7.073644 4.781036 3.554634 2.510932 5.087030 32 H 4.747495 5.445930 3.562708 4.202144 2.707190 33 H 6.991611 6.828758 4.801397 4.886576 4.568963 34 H 7.786811 6.608126 4.788577 4.367405 5.381501 35 H 2.554157 5.787922 4.502704 6.020501 3.268261 36 H 3.086258 2.989163 1.976303 4.690113 4.979972 37 H 6.813720 3.029528 3.388078 2.150468 5.880661 38 H 3.282163 4.649974 5.908818 7.027695 6.367902 39 H 4.970707 4.562618 5.221762 3.503652 2.563037 31 32 33 34 35 31 H 0.000000 32 H 4.000814 0.000000 33 H 3.473639 2.294090 0.000000 34 H 2.283567 3.485646 1.717231 0.000000 35 H 6.737769 3.229871 5.429957 6.667510 0.000000 36 H 5.527463 4.596937 6.259704 6.562096 4.075628 37 H 2.840761 5.735962 6.063187 5.108009 7.499108 38 H 8.995396 7.729084 9.843720 10.291299 5.822869 39 H 5.574892 4.925678 6.334073 6.577108 5.523368 36 37 38 39 36 H 0.000000 37 H 4.997451 0.000000 38 H 4.593953 7.675346 0.000000 39 H 6.061517 5.469609 6.317123 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.110479 0.022650 0.633186 2 6 0 0.786395 0.988980 -1.370251 3 6 0 3.306491 -1.017269 -0.111935 4 6 0 -0.745538 0.504164 0.482464 5 6 0 0.348015 0.959597 1.452021 6 6 0 1.711628 0.741713 0.771467 7 6 0 1.949160 -0.764730 0.528162 8 6 0 0.821495 -1.189786 -0.436883 9 6 0 -0.550727 -0.987701 0.212106 10 6 0 -1.679179 -1.540053 -0.641075 11 6 0 -0.621745 1.331636 -0.835160 12 7 0 -2.951403 -1.105788 -0.055460 13 7 0 -2.058211 0.702683 1.072756 14 7 0 -4.341118 0.429016 0.952962 15 8 0 1.788300 1.414949 -0.479179 16 8 0 0.926527 -0.410232 -1.611633 17 8 0 0.969656 1.616594 -2.564034 18 8 0 0.106738 2.305468 1.800711 19 8 0 1.954261 -1.517249 1.725922 20 8 0 -1.640683 -2.937069 -0.620204 21 8 0 -1.568663 1.130872 -1.760848 22 8 0 4.319418 -0.485683 0.719743 23 1 0 3.327789 -0.559742 -1.099465 24 1 0 3.421438 -2.101312 -0.223150 25 1 0 0.303906 0.349272 2.361096 26 1 0 2.506217 1.151031 1.392214 27 1 0 0.945800 -2.231582 -0.732239 28 1 0 -0.598639 -1.542639 1.154607 29 1 0 -1.611783 -1.133723 -1.649460 30 1 0 -0.536373 2.386078 -0.505969 31 1 0 -3.775349 -1.535988 -0.440349 32 1 0 -2.217896 1.615055 1.470613 33 1 0 -4.483769 1.257469 1.498956 34 1 0 -5.146457 -0.112741 0.703816 35 1 0 0.690509 2.550204 2.518820 36 1 0 1.102641 -1.488522 2.158843 37 1 0 -1.793270 -3.271509 -1.503011 38 1 0 5.128168 -0.432732 0.213376 39 1 0 0.054653 1.683604 -2.898955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4892340 0.2582914 0.2452082 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.5398790050 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.5010264659 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53510 LenP2D= 111247. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.11D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 -0.000034 0.000535 Ang= 0.08 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17525667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 5.31D-15 for 2394 2090. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1512 355. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1195.57253884 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53510 LenP2D= 111247. 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 0.000864228 0.000415985 -0.000327605 2 6 0.000321233 0.000648505 -0.000120006 3 6 0.000285626 0.000375105 0.000229059 4 6 0.000092146 -0.000142886 0.000118074 5 6 0.000243610 0.000005216 -0.000246699 6 6 -0.000145621 0.000187268 0.000000893 7 6 -0.000010701 -0.000161129 -0.000103296 8 6 0.000220500 -0.000074761 0.000234542 9 6 -0.000139232 -0.000211289 -0.000166590 10 6 -0.001052790 0.000481768 0.000318502 11 6 -0.000284490 -0.000488558 0.000077237 12 7 -0.000332398 -0.000287184 0.000105239 13 7 -0.000469568 -0.000190670 0.000847399 14 7 0.000346050 -0.000373202 0.000452746 15 8 -0.000073299 -0.000165708 0.000026442 16 8 -0.000073698 0.000034797 0.000093936 17 8 -0.000091480 0.000945178 -0.000087742 18 8 -0.000196752 0.000061852 -0.000011895 19 8 0.000085739 0.000033407 0.000064864 20 8 0.000690856 0.000096827 -0.000682804 21 8 0.000222259 0.000368364 0.000028622 22 8 0.000097169 -0.000266482 -0.000142421 23 1 -0.000042573 -0.000027624 -0.000033792 24 1 -0.000193691 0.000007674 -0.000124567 25 1 -0.000051418 0.000002341 0.000054056 26 1 0.000029184 0.000073402 -0.000011425 27 1 -0.000129292 -0.000009003 -0.000011918 28 1 0.000051913 0.000038326 0.000194225 29 1 0.000123583 -0.000045592 -0.000164314 30 1 0.000127900 0.000036097 0.000175833 31 1 -0.000393272 -0.000170393 -0.000174580 32 1 0.000239589 -0.000163316 -0.000492595 33 1 0.000135285 0.000085674 -0.000052565 34 1 -0.000017324 0.000196326 -0.000053656 35 1 -0.000068932 -0.000010735 0.000033797 36 1 -0.000032673 0.000017327 -0.000003762 37 1 -0.000133216 -0.000025387 0.000142142 38 1 -0.000126147 0.000129600 0.000107897 39 1 -0.000118301 -0.001427118 -0.000293273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427118 RMS 0.000306895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416511 RMS 0.000171108 Search for a local minimum. Step number 14 out of a maximum of 234 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 12 13 14 DE= -1.97D-04 DEPred=-1.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.5078D-01 Trust test= 1.04D+00 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00388 0.00509 0.00649 0.00796 0.00854 Eigenvalues --- 0.00890 0.00999 0.01192 0.01262 0.01326 Eigenvalues --- 0.01371 0.01487 0.01630 0.01708 0.02121 Eigenvalues --- 0.02528 0.02938 0.03165 0.03469 0.03659 Eigenvalues --- 0.04278 0.04304 0.04612 0.04816 0.05049 Eigenvalues --- 0.05110 0.05290 0.05307 0.05489 0.05706 Eigenvalues --- 0.05931 0.06010 0.06114 0.06150 0.06267 Eigenvalues --- 0.06599 0.06619 0.06824 0.06955 0.07335 Eigenvalues --- 0.07560 0.07711 0.08379 0.08753 0.09306 Eigenvalues --- 0.09883 0.10374 0.10930 0.11078 0.11319 Eigenvalues --- 0.12552 0.13352 0.13693 0.13797 0.14111 Eigenvalues --- 0.15275 0.15717 0.15808 0.15983 0.16001 Eigenvalues --- 0.16055 0.16231 0.16429 0.16754 0.17321 Eigenvalues --- 0.18992 0.20837 0.22111 0.22953 0.23704 Eigenvalues --- 0.25128 0.25213 0.25642 0.26283 0.26632 Eigenvalues --- 0.28495 0.30013 0.30645 0.30874 0.32118 Eigenvalues --- 0.32901 0.34431 0.35366 0.36401 0.37047 Eigenvalues --- 0.37193 0.37229 0.37230 0.37236 0.37241 Eigenvalues --- 0.37274 0.37325 0.38045 0.38939 0.39937 Eigenvalues --- 0.40433 0.41050 0.45165 0.46822 0.47696 Eigenvalues --- 0.47936 0.48084 0.49393 0.52910 0.54965 Eigenvalues --- 0.55464 0.55474 0.55584 0.55669 0.56656 Eigenvalues --- 0.64235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-5.39273501D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23935 -0.08375 -0.15561 Iteration 1 RMS(Cart)= 0.00499476 RMS(Int)= 0.00002878 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51618 -0.00109 0.00065 -0.00287 -0.00222 2.51396 R2 2.50909 0.00047 -0.00108 0.00131 0.00025 2.50934 R3 2.52253 -0.00037 0.00045 -0.00112 -0.00067 2.52186 R4 2.91936 -0.00026 0.00103 -0.00148 -0.00044 2.91892 R5 2.65859 0.00006 0.00057 0.00017 0.00074 2.65933 R6 2.69622 -0.00007 -0.00048 -0.00034 -0.00083 2.69539 R7 2.57211 -0.00048 0.00030 -0.00106 -0.00076 2.57136 R8 2.87577 -0.00013 0.00032 -0.00049 -0.00016 2.87560 R9 2.67267 0.00012 -0.00000 0.00028 0.00027 2.67295 R10 2.05711 -0.00004 -0.00011 -0.00014 -0.00025 2.05686 R11 2.07072 -0.00015 0.00001 -0.00050 -0.00050 2.07022 R12 2.89277 -0.00001 0.00002 -0.00039 -0.00037 2.89241 R13 2.88869 -0.00010 -0.00100 0.00051 -0.00050 2.88818 R14 2.94953 0.00005 -0.00156 0.00091 -0.00065 2.94887 R15 2.74561 -0.00006 -0.00062 0.00015 -0.00044 2.74517 R16 2.90924 -0.00009 -0.00026 -0.00011 -0.00037 2.90887 R17 2.66657 0.00027 -0.00001 0.00088 0.00087 2.66744 R18 2.07083 -0.00006 -0.00009 -0.00018 -0.00027 2.07056 R19 2.91838 0.00013 0.00041 0.00081 0.00123 2.91961 R20 2.68796 -0.00010 -0.00003 -0.00043 -0.00045 2.68751 R21 2.05645 -0.00007 -0.00005 -0.00025 -0.00029 2.05616 R22 2.91754 -0.00013 0.00057 -0.00065 -0.00008 2.91746 R23 2.67310 -0.00007 0.00018 -0.00021 -0.00002 2.67308 R24 2.89382 0.00002 0.00030 0.00041 0.00070 2.89453 R25 2.67166 -0.00007 -0.00029 0.00021 -0.00008 2.67158 R26 2.05974 -0.00012 0.00005 -0.00048 -0.00043 2.05931 R27 2.86990 0.00000 -0.00037 0.00051 0.00012 2.87003 R28 2.06885 -0.00019 0.00001 -0.00067 -0.00066 2.06819 R29 2.77094 -0.00060 -0.00264 -0.00141 -0.00408 2.76686 R30 2.64127 0.00067 0.00141 0.00159 0.00300 2.64428 R31 2.05840 -0.00016 -0.00057 -0.00041 -0.00099 2.05741 R32 2.53100 0.00042 -0.00002 0.00124 0.00122 2.53222 R33 2.09368 -0.00010 0.00003 -0.00033 -0.00030 2.09338 R34 1.90112 -0.00035 -0.00000 -0.00084 -0.00085 1.90028 R35 1.90498 -0.00023 -0.00008 -0.00054 -0.00062 1.90436 R36 1.89425 -0.00010 0.00006 -0.00028 -0.00022 1.89403 R37 1.89364 0.00014 -0.00025 0.00034 0.00009 1.89373 R38 1.84565 -0.00142 0.00130 -0.00351 -0.00221 1.84344 R39 1.80898 0.00004 0.00002 0.00007 0.00009 1.80907 R40 1.80615 0.00002 0.00003 0.00007 0.00009 1.80624 R41 1.80712 -0.00002 -0.00007 -0.00002 -0.00009 1.80703 R42 1.80594 -0.00001 0.00002 -0.00000 0.00002 1.80596 A1 2.10668 0.00003 -0.00009 -0.00051 -0.00059 2.10608 A2 2.08522 -0.00048 0.00029 -0.00193 -0.00165 2.08357 A3 2.08911 0.00045 -0.00028 0.00269 0.00241 2.09151 A4 1.94184 0.00003 -0.00031 0.00072 0.00042 1.94226 A5 1.94512 0.00007 0.00026 -0.00027 -0.00002 1.94510 A6 1.90100 -0.00002 0.00046 -0.00013 0.00034 1.90134 A7 1.91149 0.00002 -0.00011 0.00123 0.00111 1.91260 A8 1.89654 -0.00011 0.00003 -0.00251 -0.00248 1.89406 A9 1.86564 -0.00000 -0.00033 0.00088 0.00055 1.86619 A10 1.90612 0.00009 0.00020 0.00026 0.00047 1.90659 A11 1.90634 -0.00005 0.00036 -0.00024 0.00012 1.90646 A12 1.87594 -0.00005 -0.00039 -0.00042 -0.00081 1.87513 A13 1.94064 -0.00002 -0.00002 0.00002 -0.00000 1.94064 A14 1.93520 -0.00005 -0.00027 -0.00052 -0.00078 1.93441 A15 1.89829 0.00008 0.00012 0.00087 0.00098 1.89927 A16 1.88740 0.00003 0.00022 -0.00065 -0.00043 1.88697 A17 1.89684 0.00005 -0.00009 0.00154 0.00145 1.89829 A18 1.92563 -0.00004 -0.00027 -0.00035 -0.00063 1.92501 A19 1.93691 0.00000 0.00002 -0.00001 0.00001 1.93692 A20 1.89689 -0.00008 -0.00155 0.00069 -0.00085 1.89604 A21 1.92005 0.00004 0.00164 -0.00122 0.00043 1.92048 A22 1.88668 -0.00008 0.00025 -0.00100 -0.00075 1.88593 A23 1.89455 0.00004 -0.00028 0.00004 -0.00024 1.89431 A24 1.90813 0.00003 -0.00024 0.00088 0.00064 1.90877 A25 1.97760 0.00000 0.00100 -0.00052 0.00048 1.97808 A26 1.90027 0.00002 -0.00034 0.00035 0.00001 1.90028 A27 1.89582 -0.00002 -0.00040 0.00030 -0.00011 1.89571 A28 1.92190 0.00001 -0.00057 0.00197 0.00140 1.92330 A29 1.94920 0.00004 0.00045 -0.00047 -0.00002 1.94918 A30 1.91915 -0.00002 0.00012 -0.00029 -0.00017 1.91898 A31 1.89113 -0.00005 0.00005 -0.00131 -0.00126 1.88987 A32 1.92246 0.00003 -0.00036 0.00013 -0.00023 1.92224 A33 1.85892 -0.00002 0.00033 -0.00012 0.00021 1.85913 A34 1.94478 0.00003 -0.00015 -0.00005 -0.00020 1.94458 A35 1.92076 -0.00014 0.00066 -0.00244 -0.00178 1.91898 A36 1.83865 0.00008 -0.00049 0.00103 0.00054 1.83919 A37 1.82833 0.00004 -0.00007 0.00040 0.00033 1.82866 A38 1.96718 -0.00001 -0.00005 0.00087 0.00082 1.96800 A39 1.96649 -0.00001 0.00015 0.00004 0.00019 1.96668 A40 1.93186 -0.00006 -0.00006 -0.00108 -0.00114 1.93072 A41 1.88948 0.00000 -0.00034 -0.00038 -0.00071 1.88877 A42 1.92754 -0.00001 0.00000 -0.00020 -0.00020 1.92735 A43 1.92406 -0.00001 0.00029 0.00085 0.00114 1.92520 A44 1.92108 0.00006 0.00012 0.00043 0.00055 1.92164 A45 1.86857 0.00001 -0.00002 0.00042 0.00039 1.86896 A46 1.89436 0.00001 0.00007 0.00014 0.00022 1.89458 A47 1.93866 -0.00010 0.00097 0.00023 0.00117 1.93983 A48 1.91438 0.00002 0.00044 -0.00010 0.00034 1.91472 A49 1.96032 0.00010 -0.00023 0.00052 0.00030 1.96062 A50 1.91471 0.00002 -0.00055 -0.00014 -0.00069 1.91403 A51 1.84083 -0.00004 -0.00071 -0.00069 -0.00139 1.83944 A52 1.88873 0.00007 0.00108 0.00083 0.00184 1.89058 A53 1.91205 0.00018 -0.00176 0.00146 -0.00029 1.91176 A54 1.91604 -0.00000 0.00058 0.00081 0.00137 1.91741 A55 1.89014 -0.00027 0.00115 -0.00347 -0.00228 1.88786 A56 1.88907 0.00002 0.00173 -0.00008 0.00165 1.89072 A57 1.96597 -0.00001 -0.00254 0.00040 -0.00216 1.96381 A58 1.82049 -0.00006 0.00031 -0.00087 -0.00057 1.81992 A59 1.95173 0.00004 -0.00039 0.00064 0.00025 1.95198 A60 1.81705 -0.00003 0.00002 -0.00090 -0.00087 1.81618 A61 2.03523 -0.00000 0.00030 -0.00121 -0.00090 2.03432 A62 1.83366 0.00008 0.00003 0.00196 0.00199 1.83565 A63 1.98504 -0.00003 -0.00023 0.00034 0.00011 1.98514 A64 2.16664 0.00024 0.00096 0.00107 0.00193 2.16857 A65 2.05153 -0.00038 0.00149 -0.00285 -0.00140 2.05012 A66 2.01657 0.00015 0.00032 0.00167 0.00194 2.01851 A67 2.10777 -0.00015 0.00052 0.00021 0.00065 2.10842 A68 2.05858 -0.00002 0.00275 0.00082 0.00343 2.06200 A69 2.01211 0.00025 0.00163 0.00192 0.00338 2.01549 A70 2.10980 0.00006 -0.00039 0.00077 0.00037 2.11017 A71 2.11388 0.00011 0.00105 0.00062 0.00165 2.11553 A72 2.05769 -0.00017 -0.00056 -0.00107 -0.00164 2.05605 A73 1.95540 -0.00004 -0.00039 -0.00010 -0.00049 1.95492 A74 1.97455 -0.00001 -0.00001 -0.00078 -0.00079 1.97376 A75 1.77855 -0.00068 0.00184 -0.00533 -0.00348 1.77506 A76 1.90175 0.00009 -0.00006 0.00063 0.00056 1.90231 A77 1.94371 -0.00003 0.00040 -0.00033 0.00008 1.94379 A78 1.90856 -0.00031 0.00070 -0.00252 -0.00183 1.90673 A79 1.89161 -0.00006 0.00029 -0.00050 -0.00020 1.89141 D1 -0.24582 -0.00002 0.00823 -0.00271 0.00553 -0.24029 D2 -3.04261 -0.00006 -0.00076 -0.00263 -0.00340 -3.04600 D3 2.96690 -0.00009 0.00968 -0.00700 0.00270 2.96960 D4 0.17011 -0.00013 0.00068 -0.00692 -0.00623 0.16388 D5 0.34591 -0.00002 -0.00186 0.00153 -0.00033 0.34558 D6 2.98953 0.00022 0.00886 0.00859 0.01750 3.00702 D7 -2.86696 0.00001 -0.00328 0.00564 0.00235 -2.86461 D8 -0.22335 0.00025 0.00744 0.01270 0.02018 -0.20317 D9 3.10295 0.00001 0.00841 -0.00156 0.00685 3.10980 D10 0.02746 -0.00002 0.00670 -0.00719 -0.00049 0.02697 D11 0.03176 -0.00004 0.00983 -0.00567 0.00416 0.03592 D12 -3.04373 -0.00007 0.00812 -0.01130 -0.00318 -3.04691 D13 -1.10290 -0.00002 -0.00039 0.00136 0.00097 -1.10193 D14 2.96589 -0.00001 -0.00074 0.00307 0.00233 2.96822 D15 0.81545 0.00003 -0.00024 0.00287 0.00263 0.81807 D16 1.03602 0.00007 -0.00058 0.00326 0.00269 1.03871 D17 -1.17837 0.00009 -0.00092 0.00497 0.00405 -1.17432 D18 2.95437 0.00013 -0.00043 0.00477 0.00435 2.95871 D19 3.09010 0.00010 -0.00054 0.00411 0.00357 3.09367 D20 0.87571 0.00012 -0.00089 0.00582 0.00493 0.88064 D21 -1.27474 0.00015 -0.00039 0.00562 0.00523 -1.26951 D22 1.10921 0.00006 -0.00045 0.00097 0.00052 1.10973 D23 -1.04898 -0.00007 -0.00049 -0.00004 -0.00053 -1.04951 D24 -3.08114 -0.00002 -0.00005 -0.00036 -0.00040 -3.08154 D25 -1.11485 -0.00006 0.00136 -0.00234 -0.00098 -1.11583 D26 1.04141 0.00004 0.00106 -0.00074 0.00033 1.04174 D27 3.09303 -0.00008 0.00085 -0.00258 -0.00172 3.09131 D28 -0.48874 -0.00007 0.00530 -0.00589 -0.00059 -0.48934 D29 -2.60680 -0.00003 0.00537 -0.00517 0.00020 -2.60660 D30 1.61497 0.00001 0.00567 -0.00577 -0.00011 1.61486 D31 1.00755 0.00004 -0.00436 0.00224 -0.00212 1.00542 D32 3.02783 0.00002 -0.00413 0.00121 -0.00292 3.02490 D33 -1.13107 -0.00002 -0.00389 0.00054 -0.00335 -1.13442 D34 -1.11823 0.00004 -0.00468 0.00219 -0.00249 -1.12072 D35 0.90205 0.00002 -0.00445 0.00116 -0.00329 0.89876 D36 3.02633 -0.00002 -0.00421 0.00049 -0.00372 3.02262 D37 3.10825 -0.00000 -0.00480 0.00152 -0.00327 3.10498 D38 -1.15465 -0.00002 -0.00456 0.00049 -0.00407 -1.15873 D39 0.96963 -0.00006 -0.00432 -0.00018 -0.00450 0.96513 D40 -2.87608 0.00011 0.00325 0.00793 0.01118 -2.86490 D41 -0.77115 0.00009 0.00381 0.00782 0.01164 -0.75951 D42 1.34313 0.00015 0.00376 0.00859 0.01235 1.35548 D43 1.07979 0.00006 0.00028 0.00038 0.00066 1.08044 D44 -3.05173 0.00004 0.00148 -0.00084 0.00063 -3.05110 D45 -0.98637 0.00006 0.00069 0.00004 0.00072 -0.98565 D46 -1.02437 0.00001 0.00018 -0.00012 0.00006 -1.02432 D47 1.12730 -0.00001 0.00137 -0.00134 0.00003 1.12733 D48 -3.09053 0.00001 0.00058 -0.00046 0.00012 -3.09041 D49 -3.13094 -0.00005 -0.00162 0.00062 -0.00100 -3.13193 D50 -0.97927 -0.00007 -0.00042 -0.00060 -0.00102 -0.98029 D51 1.08609 -0.00004 -0.00121 0.00028 -0.00093 1.08516 D52 -1.07145 -0.00010 0.00034 -0.00319 -0.00285 -1.07430 D53 3.04837 -0.00016 -0.00006 -0.00410 -0.00416 3.04421 D54 1.02028 -0.00006 -0.00002 -0.00333 -0.00335 1.01692 D55 1.00752 -0.00002 0.00037 -0.00172 -0.00134 1.00618 D56 -1.15585 -0.00008 -0.00002 -0.00263 -0.00265 -1.15850 D57 3.09924 0.00002 0.00001 -0.00186 -0.00184 3.09740 D58 3.12111 -0.00002 0.00142 -0.00279 -0.00137 3.11974 D59 0.95774 -0.00008 0.00103 -0.00370 -0.00267 0.95507 D60 -1.07036 0.00002 0.00106 -0.00293 -0.00187 -1.07222 D61 1.06478 0.00004 0.00019 -0.00092 -0.00073 1.06404 D62 -3.05696 0.00005 0.00011 -0.00155 -0.00143 -3.05840 D63 -0.84142 0.00007 0.00004 -0.00033 -0.00029 -0.84170 D64 -1.00851 -0.00003 -0.00004 -0.00108 -0.00112 -1.00963 D65 1.15293 -0.00002 -0.00011 -0.00171 -0.00182 1.15112 D66 -2.91470 -0.00000 -0.00018 -0.00049 -0.00067 -2.91537 D67 -3.10840 0.00004 0.00080 -0.00113 -0.00034 -3.10874 D68 -0.94696 0.00005 0.00073 -0.00176 -0.00104 -0.94799 D69 1.26859 0.00007 0.00065 -0.00054 0.00011 1.26870 D70 -2.76913 0.00007 -0.00146 0.00186 0.00042 -2.76871 D71 0.85797 -0.00009 -0.01226 -0.00474 -0.01699 0.84097 D72 -0.70247 0.00004 -0.00230 0.00129 -0.00098 -0.70345 D73 2.92463 -0.00012 -0.01309 -0.00532 -0.01840 2.90623 D74 1.42144 0.00002 -0.00222 0.00095 -0.00125 1.42019 D75 -1.23465 -0.00015 -0.01301 -0.00565 -0.01866 -1.25331 D76 -1.12235 0.00004 -0.00028 0.00143 0.00115 -1.12120 D77 0.97955 0.00001 -0.00030 0.00079 0.00050 0.98005 D78 3.03931 -0.00000 0.00046 0.00017 0.00063 3.03994 D79 3.06038 0.00004 -0.00072 0.00239 0.00168 3.06205 D80 -1.12090 0.00001 -0.00074 0.00176 0.00102 -1.11988 D81 0.93885 -0.00000 0.00003 0.00113 0.00116 0.94001 D82 0.94881 0.00004 -0.00062 0.00211 0.00149 0.95031 D83 3.05072 0.00002 -0.00064 0.00147 0.00084 3.05155 D84 -1.17271 0.00001 0.00013 0.00085 0.00098 -1.17174 D85 2.97021 0.00006 0.00141 0.00347 0.00488 2.97509 D86 -1.21699 -0.00000 0.00216 0.00190 0.00407 -1.21293 D87 0.89708 0.00001 0.00210 0.00222 0.00431 0.90139 D88 -3.11604 -0.00011 0.00094 -0.00431 -0.00338 -3.11942 D89 1.09085 0.00002 0.00027 -0.00162 -0.00135 1.08950 D90 -1.05316 0.00001 0.00016 -0.00245 -0.00228 -1.05544 D91 1.03060 -0.00013 0.00070 -0.00412 -0.00341 1.02719 D92 -1.04569 -0.00001 0.00004 -0.00142 -0.00138 -1.04708 D93 3.09349 -0.00001 -0.00007 -0.00225 -0.00232 3.09117 D94 -0.99649 -0.00010 0.00048 -0.00330 -0.00282 -0.99931 D95 -3.07279 0.00003 -0.00019 -0.00060 -0.00079 -3.07358 D96 1.06639 0.00002 -0.00030 -0.00143 -0.00172 1.06467 D97 -1.02578 -0.00002 0.00036 -0.00146 -0.00110 -1.02688 D98 1.09403 -0.00002 -0.00002 -0.00018 -0.00020 1.09383 D99 -3.12128 -0.00001 -0.00024 -0.00076 -0.00101 -3.12229 D100 3.10688 0.00005 -0.00021 0.00261 0.00240 3.10927 D101 -1.06568 0.00000 -0.00010 0.00276 0.00266 -1.06302 D102 0.97488 0.00002 -0.00033 0.00293 0.00260 0.97748 D103 -1.08388 0.00004 -0.00010 0.00153 0.00144 -1.08244 D104 1.02675 -0.00001 0.00002 0.00168 0.00170 1.02845 D105 3.06731 0.00001 -0.00021 0.00185 0.00164 3.06895 D106 1.06057 0.00005 -0.00012 0.00290 0.00278 1.06334 D107 -3.11199 -0.00000 -0.00001 0.00305 0.00304 -3.10895 D108 -1.07143 0.00001 -0.00024 0.00322 0.00298 -1.06845 D109 -3.04436 0.00006 -0.00082 0.00081 -0.00000 -3.04436 D110 1.11467 -0.00003 -0.00027 -0.00032 -0.00059 1.11409 D111 -0.95001 -0.00007 -0.00025 -0.00147 -0.00172 -0.95173 D112 1.10486 0.00002 -0.00031 0.00174 0.00144 1.10630 D113 -3.02794 -0.00003 0.00082 0.00249 0.00328 -3.02466 D114 -0.98665 -0.00001 -0.00056 0.00186 0.00129 -0.98536 D115 -0.98514 0.00007 -0.00004 0.00235 0.00232 -0.98282 D116 1.16524 0.00001 0.00108 0.00310 0.00416 1.16941 D117 -3.07665 0.00003 -0.00030 0.00247 0.00218 -3.07448 D118 -3.04255 0.00002 -0.00026 0.00106 0.00080 -3.04175 D119 -0.89217 -0.00004 0.00086 0.00180 0.00265 -0.88952 D120 1.14912 -0.00002 -0.00052 0.00118 0.00066 1.14978 D121 -1.05977 -0.00001 -0.00070 0.00027 -0.00044 -1.06021 D122 1.05569 -0.00009 -0.00080 -0.00078 -0.00159 1.05410 D123 -3.13799 -0.00001 -0.00051 0.00048 -0.00004 -3.13803 D124 -0.85345 0.00002 0.00320 0.00260 0.00581 -0.84763 D125 -2.91084 0.00020 0.00217 0.00547 0.00765 -2.90318 D126 1.20490 0.00009 0.00621 0.00344 0.00965 1.21454 D127 -2.97877 0.00002 0.00258 0.00188 0.00447 -2.97430 D128 1.24702 0.00020 0.00155 0.00475 0.00631 1.25333 D129 -0.92043 0.00008 0.00558 0.00272 0.00831 -0.91212 D130 1.21945 -0.00004 0.00382 0.00219 0.00601 1.22546 D131 -0.83794 0.00014 0.00279 0.00506 0.00786 -0.83009 D132 -3.00539 0.00003 0.00683 0.00303 0.00985 -2.99554 D133 0.51181 0.00005 -0.00875 0.00082 -0.00794 0.50386 D134 -2.96838 -0.00001 0.00030 -0.00006 0.00024 -2.96814 D135 2.58316 0.00016 -0.00962 0.00109 -0.00854 2.57462 D136 -0.89702 0.00010 -0.00056 0.00020 -0.00035 -0.89738 D137 -1.56370 -0.00000 -0.01097 -0.00056 -0.01153 -1.57524 D138 1.23930 -0.00006 -0.00191 -0.00145 -0.00335 1.23595 D139 -2.39646 0.00003 0.00483 0.00201 0.00679 -2.38966 D140 1.83022 -0.00001 0.00385 0.00219 0.00606 1.83628 D141 -0.25846 0.00015 0.00246 0.00437 0.00686 -0.25161 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.026095 0.001800 NO RMS Displacement 0.004999 0.001200 NO Predicted change in Energy=-2.704725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.668839 -0.817067 -2.143435 2 6 0 -4.999023 -3.527127 1.417161 3 6 0 -3.873167 -6.692872 0.620104 4 6 0 -5.213019 -2.833769 -0.924417 5 6 0 -6.103959 -4.055217 -1.163195 6 6 0 -5.722399 -5.132887 -0.132415 7 6 0 -4.269433 -5.603491 -0.365696 8 6 0 -3.406000 -4.344665 -0.134779 9 6 0 -3.760783 -3.253549 -1.149548 10 6 0 -2.825872 -2.059720 -1.063949 11 6 0 -5.429472 -2.332666 0.537477 12 7 0 -3.372703 -0.986280 -1.896092 13 7 0 -5.542380 -1.778010 -1.866318 14 7 0 -5.079772 0.299783 -2.747340 15 8 0 -5.825033 -4.645510 1.199685 16 8 0 -3.638446 -3.884645 1.181657 17 8 0 -5.093369 -3.168116 2.726252 18 8 0 -7.453363 -3.650397 -1.075442 19 8 0 -4.076725 -6.169494 -1.647652 20 8 0 -1.570904 -2.410683 -1.573746 21 8 0 -4.795360 -1.204240 0.884089 22 8 0 -4.771408 -7.778944 0.500458 23 1 0 -3.882189 -6.284135 1.628848 24 1 0 -2.851799 -7.003001 0.373565 25 1 0 -5.921092 -4.447050 -2.169959 26 1 0 -6.405808 -5.976285 -0.206813 27 1 0 -2.346959 -4.591641 -0.205270 28 1 0 -3.642461 -3.642916 -2.165514 29 1 0 -2.773792 -1.703654 -0.036403 30 1 0 -6.528499 -2.284716 0.667845 31 1 0 -2.765444 -0.198754 -2.045208 32 1 0 -6.523967 -1.568745 -1.957119 33 1 0 -6.047253 0.439020 -2.969042 34 1 0 -4.427662 1.002831 -3.038401 35 1 0 -8.013916 -4.368901 -1.368683 36 1 0 -4.220350 -5.524556 -2.338323 37 1 0 -0.889199 -2.060919 -1.001616 38 1 0 -4.675081 -8.335760 1.271160 39 1 0 -4.951070 -2.204259 2.677860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486790 0.000000 3 C 6.541814 3.453229 0.000000 4 C 2.418517 2.451433 4.367313 0.000000 5 C 3.675059 2.856221 3.887649 1.530596 0.000000 6 C 4.876525 2.345831 2.533673 2.484488 1.539308 7 C 5.121498 2.832344 1.521703 2.978907 2.529554 8 C 4.251283 2.369516 2.510413 2.484281 2.901793 9 C 2.783671 2.862879 3.869527 1.528362 2.476556 10 C 2.471033 3.609955 5.039738 2.513383 3.838973 11 C 3.172207 1.544625 4.630368 1.560477 2.512846 12 N 1.330330 4.480899 6.256748 2.782827 4.173160 13 N 1.327886 3.759771 5.755383 1.452681 2.448555 14 N 1.334512 5.656397 7.854477 3.627665 4.745998 15 O 5.212506 1.407256 2.887454 2.858107 2.451418 16 O 4.639826 1.426342 2.873426 2.831814 3.406785 17 O 5.424160 1.360703 4.283533 3.667900 4.115342 18 O 4.113629 3.500293 4.994931 2.389316 1.411549 19 O 5.407853 4.150400 2.336254 3.597401 2.968930 20 O 3.530065 4.684439 5.333905 3.723659 4.839590 21 O 3.054802 2.391955 5.571823 2.469919 3.745914 22 O 7.447712 4.355468 1.414463 5.165273 4.290638 23 H 6.688630 2.982150 1.088444 4.493917 4.207118 24 H 6.921178 4.216795 1.095515 4.964132 4.650549 25 H 3.840002 3.816268 4.125794 2.157642 1.095695 26 H 5.777984 3.258023 2.758905 3.437020 2.167091 27 H 4.836840 3.286170 2.725018 3.438253 3.914131 28 H 3.006553 3.832652 4.137043 2.159096 2.689537 29 H 2.969314 3.223283 5.150915 2.831176 4.229601 30 H 3.676361 2.108164 5.146349 2.137112 2.582172 31 H 2.003714 5.296691 7.106652 3.766975 5.176479 32 H 2.010282 4.188852 6.318663 2.094122 2.643722 33 H 2.039462 6.005654 8.274812 3.948112 4.843807 34 H 2.042341 6.379576 8.539085 4.450305 5.648912 35 H 4.940173 4.190357 5.148002 3.224752 1.946422 36 H 4.732820 4.324316 3.199654 3.197633 2.662305 37 H 4.139638 4.989078 5.743608 4.393026 5.585433 38 H 8.257739 4.821744 1.940624 5.948264 5.127459 39 H 5.024823 1.828015 5.054095 3.666237 4.416888 6 7 8 9 10 6 C 0.000000 7 C 1.544992 0.000000 8 C 2.446836 1.543853 0.000000 9 C 2.900760 2.528908 1.531718 0.000000 10 C 4.324579 3.889697 2.533945 1.518754 0.000000 11 C 2.894097 3.586043 2.931639 2.545310 3.068843 12 N 5.081927 4.946198 3.792371 2.418355 1.464158 13 N 3.780744 4.301926 3.761657 2.421789 2.846502 14 N 6.063391 6.416972 5.585507 4.113252 3.671665 15 O 1.422168 2.405835 2.779033 3.423095 4.561285 16 O 2.761839 2.397265 1.413738 2.418216 3.005558 17 O 3.525335 4.021203 3.523774 4.099380 4.553649 18 O 2.466438 3.802069 4.212838 3.714583 4.893267 19 O 2.465511 1.414534 2.463465 2.975006 4.335388 20 O 5.169405 4.351490 3.029602 2.384521 1.399290 21 O 4.162566 4.603474 3.581994 3.066871 2.899238 22 O 2.882104 2.394743 3.749952 4.921694 6.240353 23 H 2.795316 2.142765 2.664335 4.113231 5.119828 24 H 3.463190 2.124811 2.762662 4.147832 5.148120 25 H 2.159037 2.705679 3.236994 2.670696 4.062387 26 H 1.088073 2.174469 3.415585 3.911291 5.374952 27 H 3.419335 2.178413 1.089740 2.163573 2.716121 28 H 3.267973 2.734281 2.161539 1.094437 2.094462 29 H 4.523621 4.189762 2.717408 2.148353 1.088736 30 H 3.066316 4.145583 3.825911 3.449900 4.093798 31 H 6.062016 5.856102 4.609623 3.335368 2.104689 32 H 4.083524 4.888224 4.555038 3.335555 3.835977 33 H 6.260841 6.815423 6.155721 4.708882 4.500042 34 H 6.911450 7.128245 6.170131 4.704175 3.980378 35 H 2.713500 4.068335 4.770325 4.402405 5.686913 36 H 2.697329 1.974815 2.628862 2.604200 3.946351 37 H 5.792437 4.937630 3.507305 3.112916 1.937677 38 H 3.650383 3.210786 4.417700 5.703038 6.947013 39 H 4.131520 4.613311 3.857398 4.143289 4.305635 11 12 13 14 15 11 C 0.000000 12 N 3.459091 0.000000 13 N 2.469538 2.309810 0.000000 14 N 4.223991 2.300580 2.303787 0.000000 15 O 2.438080 5.384024 4.207472 6.371055 0.000000 16 O 2.455887 4.235998 4.165696 5.918098 2.315255 17 O 2.366787 5.393252 4.819305 6.479717 2.246871 18 O 2.904145 4.941940 2.789834 4.902357 2.969497 19 O 4.618004 5.236704 4.634770 6.638296 3.672389 20 O 4.399080 2.319334 4.032183 4.586514 5.548332 21 O 1.339995 3.130633 2.907231 3.940844 3.605852 22 O 5.486014 7.337581 6.496709 8.712583 3.378972 23 H 4.381698 6.383732 5.939493 7.995824 2.577579 24 H 5.336974 6.451636 6.289422 8.248307 3.883344 25 H 3.470233 4.306532 2.712820 4.855266 3.376850 26 H 3.844887 6.078942 4.596191 6.899397 2.021510 27 H 3.893138 4.112135 4.570155 6.152757 3.751506 28 H 3.495186 2.683854 2.679008 4.236657 4.134414 29 H 2.788841 2.081289 3.319518 4.084175 4.415032 30 H 1.107771 4.268344 2.766073 4.521276 2.520132 31 H 4.280291 1.005583 3.199598 2.469341 6.297940 32 H 2.829223 3.205223 1.007745 2.490290 4.463228 33 H 4.512158 3.214952 2.527078 1.002276 6.578762 34 H 4.991599 2.524752 3.217056 1.002117 7.198456 35 H 3.802505 5.767247 3.615086 5.683881 3.385888 36 H 4.463223 4.637890 4.000895 5.901596 3.983118 37 H 4.801743 2.850041 4.741292 5.116774 5.990684 38 H 6.094632 8.108177 7.321206 9.533348 3.865934 39 H 2.196951 4.989564 4.602269 5.976587 2.984713 16 17 18 19 20 16 O 0.000000 17 O 2.239641 0.000000 18 O 4.438802 4.500561 0.000000 19 O 3.663007 5.401193 4.251466 0.000000 20 O 3.746938 5.609943 6.032291 4.518104 0.000000 21 O 2.934547 2.709093 4.109554 5.619600 4.230080 22 O 4.112566 5.130064 5.169259 2.772596 6.585118 23 H 2.452946 3.518640 5.196445 3.284272 5.531933 24 H 3.316017 5.026541 5.874859 2.506092 5.149961 25 H 4.093911 5.127737 2.044622 2.577074 4.840083 26 H 3.736456 4.267456 2.694744 2.745537 6.161033 27 H 2.022708 4.261809 5.264836 2.749941 2.689158 28 H 3.355891 5.124446 3.963747 2.615409 2.481922 29 H 2.643486 3.893245 5.173761 4.923159 2.076115 30 H 3.343080 2.660270 2.399898 5.144339 5.442275 31 H 4.976001 6.083024 5.901769 6.125949 2.557701 32 H 4.851963 5.151560 2.444260 5.220312 5.038718 33 H 6.459469 6.808649 4.720826 7.021504 5.486835 34 H 6.505319 7.146411 5.887326 7.314341 4.685975 35 H 5.087581 5.171071 0.957318 4.338368 6.737142 36 H 3.926599 5.653751 3.944581 0.955823 4.159369 37 H 3.956137 5.726949 6.754269 5.240045 0.956237 38 H 4.571111 5.384868 5.931107 3.683776 7.268834 39 H 2.604861 0.975505 4.737094 5.932758 5.435466 21 22 23 24 25 21 O 0.000000 22 O 6.585931 0.000000 23 H 5.214775 2.073265 0.000000 24 H 6.137075 2.074389 1.776009 0.000000 25 H 4.594595 4.422038 4.686464 4.735289 0.000000 26 H 5.153254 2.533983 3.135773 3.744591 2.535242 27 H 4.319243 4.066313 2.930094 2.530725 4.081095 28 H 4.071412 5.048629 4.629329 4.285118 2.416363 29 H 2.276721 6.417775 4.998241 5.315754 4.688687 30 H 2.053768 5.770782 4.890995 5.988901 3.619083 31 H 3.703017 8.244003 7.195670 7.221890 5.293552 32 H 3.345656 6.904905 6.486374 6.960463 2.948457 33 H 4.371974 9.011112 8.427865 8.761713 4.952588 34 H 4.515782 9.474241 8.670676 8.844105 5.717143 35 H 5.044717 5.063194 5.452016 6.051558 2.242334 36 H 5.420306 3.666688 4.053363 3.378323 2.020369 37 H 4.421298 7.072735 5.806280 5.492458 5.690220 38 H 7.143030 0.955670 2.228404 2.430284 5.340030 39 H 2.059587 5.987526 4.346069 5.722293 5.428849 26 27 28 29 30 26 H 0.000000 27 H 4.288530 0.000000 28 H 4.113053 2.533962 0.000000 29 H 5.610344 2.924239 3.008062 0.000000 30 H 3.795756 4.854844 4.266362 3.864121 0.000000 31 H 7.071903 4.781000 3.556106 2.509998 5.086499 32 H 4.743832 5.445574 3.556500 4.215586 2.720858 33 H 6.993898 6.829214 4.805298 4.889476 4.569166 34 H 7.787105 6.607123 4.791809 4.367189 5.381239 35 H 2.553358 5.789433 4.502401 6.028052 3.270740 36 H 3.086036 2.988283 1.975953 4.689420 4.986097 37 H 6.811371 3.027175 3.381986 2.147316 5.885482 38 H 3.278253 4.649562 5.907607 7.022069 6.357223 39 H 4.966465 4.559980 5.219239 3.515447 2.556348 31 32 33 34 35 31 H 0.000000 32 H 4.001391 0.000000 33 H 3.468500 2.298339 0.000000 34 H 2.278861 3.489508 1.716324 0.000000 35 H 6.737527 3.226001 5.435533 6.671182 0.000000 36 H 5.528729 4.593519 6.268942 6.568095 4.082510 37 H 2.842014 5.736361 6.060197 5.104487 7.498208 38 H 8.991990 7.722219 9.841694 10.287994 5.818296 39 H 5.577309 4.935677 6.330564 6.575334 5.517355 36 37 38 39 36 H 0.000000 37 H 4.987999 0.000000 38 H 4.597609 7.672812 0.000000 39 H 6.059737 5.482507 6.296847 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111019 0.023579 0.629146 2 6 0 0.789670 0.993411 -1.364680 3 6 0 3.304048 -1.018169 -0.117187 4 6 0 -0.745191 0.503934 0.483059 5 6 0 0.346605 0.954201 1.456695 6 6 0 1.710761 0.736979 0.777459 7 6 0 1.947746 -0.768905 0.526159 8 6 0 0.820540 -1.188713 -0.441648 9 6 0 -0.551626 -0.987046 0.208467 10 6 0 -1.680988 -1.538161 -0.644426 11 6 0 -0.619234 1.335065 -0.831644 12 7 0 -2.951924 -1.100925 -0.063645 13 7 0 -2.058287 0.700749 1.072402 14 7 0 -4.342465 0.428940 0.945599 15 8 0 1.790525 1.415391 -0.469921 16 8 0 0.928593 -0.404292 -1.612828 17 8 0 0.977695 1.627470 -2.553851 18 8 0 0.105808 2.299435 1.810015 19 8 0 1.953278 -1.528568 1.719385 20 8 0 -1.647558 -2.936805 -0.618160 21 8 0 -1.565186 1.135551 -1.759521 22 8 0 4.318586 -0.488480 0.713986 23 1 0 3.323122 -0.557892 -1.103337 24 1 0 3.419438 -2.101671 -0.230596 25 1 0 0.300347 0.340759 2.363390 26 1 0 2.504822 1.142128 1.401337 27 1 0 0.943960 -2.229299 -0.740784 28 1 0 -0.599120 -1.544703 1.148976 29 1 0 -1.610601 -1.138298 -1.654626 30 1 0 -0.533734 2.388992 -0.501364 31 1 0 -3.776467 -1.529466 -0.447935 32 1 0 -2.215571 1.604974 1.488564 33 1 0 -4.487556 1.257921 1.489931 34 1 0 -5.148060 -0.109895 0.690818 35 1 0 0.691037 2.542688 2.527505 36 1 0 1.102033 -1.501805 2.153279 37 1 0 -1.794149 -3.272271 -1.501542 38 1 0 5.123554 -0.424076 0.202926 39 1 0 0.063866 1.695888 -2.888286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4894840 0.2583809 0.2450914 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.6266304521 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.5877734950 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53510 LenP2D= 111249. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.12D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001628 0.000323 0.000384 Ang= -0.20 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17525667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2409 2131. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2380 2069. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1195.57256619 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53510 LenP2D= 111249. 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 -0.000131683 0.000088120 0.000032855 2 6 -0.000085978 0.000100970 0.000002505 3 6 0.000013803 0.000137939 0.000055670 4 6 -0.000083275 -0.000029731 -0.000210535 5 6 0.000095677 0.000009797 -0.000043794 6 6 0.000087935 -0.000057604 0.000062079 7 6 -0.000154357 -0.000052683 -0.000089148 8 6 -0.000081016 0.000006339 -0.000025284 9 6 0.000238604 -0.000214702 0.000249006 10 6 -0.000013432 -0.000110821 0.000031283 11 6 0.000031301 -0.000214585 0.000120540 12 7 0.000039161 -0.000078133 -0.000068558 13 7 -0.000140964 0.000247379 0.000244298 14 7 -0.000260183 -0.000155133 0.000025546 15 8 0.000084830 0.000008911 -0.000250303 16 8 -0.000044484 0.000074167 -0.000094538 17 8 0.000004991 0.000639505 -0.000006683 18 8 0.000057057 -0.000015490 0.000017352 19 8 -0.000009748 0.000091066 0.000079423 20 8 0.000200270 0.000051850 -0.000223421 21 8 -0.000076285 -0.000169496 -0.000011771 22 8 0.000102397 -0.000277708 -0.000087038 23 1 -0.000009183 -0.000060648 -0.000034653 24 1 -0.000006858 -0.000006158 -0.000059625 25 1 0.000035836 -0.000023024 -0.000041983 26 1 -0.000014301 -0.000038239 -0.000004894 27 1 0.000028695 0.000000613 -0.000020135 28 1 -0.000035320 -0.000026519 0.000003666 29 1 -0.000052528 0.000054746 0.000146806 30 1 0.000061596 0.000060290 -0.000009889 31 1 0.000027544 0.000011460 -0.000022366 32 1 0.000126842 0.000046576 -0.000209581 33 1 -0.000026494 0.000053949 -0.000048220 34 1 0.000099916 0.000027375 -0.000005645 35 1 0.000016053 -0.000017222 0.000023181 36 1 -0.000074931 0.000014583 0.000020660 37 1 -0.000002540 -0.000071901 0.000116724 38 1 -0.000138705 0.000123700 0.000067908 39 1 0.000089755 -0.000229540 0.000268564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639505 RMS 0.000121895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449716 RMS 0.000073557 Search for a local minimum. Step number 15 out of a maximum of 234 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 12 13 14 15 DE= -2.74D-05 DEPred=-2.70D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 5.0454D+00 1.8714D-01 Trust test= 1.01D+00 RLast= 6.24D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00516 0.00566 0.00771 0.00814 Eigenvalues --- 0.00891 0.01004 0.01190 0.01244 0.01283 Eigenvalues --- 0.01422 0.01473 0.01666 0.01672 0.02144 Eigenvalues --- 0.02538 0.02926 0.03173 0.03470 0.03667 Eigenvalues --- 0.04286 0.04307 0.04604 0.04812 0.05048 Eigenvalues --- 0.05127 0.05279 0.05307 0.05498 0.05758 Eigenvalues --- 0.05928 0.06018 0.06106 0.06157 0.06276 Eigenvalues --- 0.06596 0.06635 0.06819 0.07025 0.07334 Eigenvalues --- 0.07580 0.07717 0.08476 0.08746 0.09318 Eigenvalues --- 0.09958 0.10458 0.10943 0.11079 0.11364 Eigenvalues --- 0.12657 0.13338 0.13698 0.13876 0.14182 Eigenvalues --- 0.15278 0.15609 0.15806 0.15978 0.16013 Eigenvalues --- 0.16049 0.16318 0.16441 0.16763 0.18427 Eigenvalues --- 0.19006 0.21113 0.22077 0.22965 0.23696 Eigenvalues --- 0.25155 0.25440 0.25692 0.26301 0.26786 Eigenvalues --- 0.28487 0.29934 0.30636 0.31236 0.32120 Eigenvalues --- 0.32918 0.34616 0.35356 0.36571 0.37073 Eigenvalues --- 0.37189 0.37229 0.37230 0.37238 0.37250 Eigenvalues --- 0.37296 0.37664 0.38100 0.38609 0.39857 Eigenvalues --- 0.40704 0.41287 0.45161 0.46891 0.47699 Eigenvalues --- 0.47935 0.48090 0.49649 0.52524 0.55088 Eigenvalues --- 0.55471 0.55475 0.55534 0.55803 0.58201 Eigenvalues --- 0.64386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.52184090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26160 -0.14564 -0.09057 -0.02539 Iteration 1 RMS(Cart)= 0.00212688 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51396 0.00022 -0.00040 0.00053 0.00013 2.51409 R2 2.50934 -0.00020 0.00038 -0.00059 -0.00021 2.50913 R3 2.52186 0.00001 -0.00015 0.00002 -0.00012 2.52174 R4 2.91892 -0.00027 0.00001 -0.00087 -0.00086 2.91806 R5 2.65933 0.00015 0.00026 -0.00007 0.00019 2.65952 R6 2.69539 -0.00001 -0.00020 -0.00010 -0.00031 2.69509 R7 2.57136 0.00035 -0.00020 0.00055 0.00035 2.57170 R8 2.87560 0.00001 0.00009 -0.00011 -0.00003 2.87558 R9 2.67295 0.00014 0.00016 0.00026 0.00042 2.67337 R10 2.05686 -0.00006 -0.00015 -0.00004 -0.00019 2.05667 R11 2.07022 0.00001 -0.00018 0.00014 -0.00004 2.07018 R12 2.89241 -0.00008 -0.00001 -0.00020 -0.00021 2.89220 R13 2.88818 0.00007 -0.00035 0.00050 0.00015 2.88833 R14 2.94887 0.00001 -0.00078 0.00033 -0.00045 2.94843 R15 2.74517 0.00011 -0.00015 0.00019 0.00006 2.74523 R16 2.90887 -0.00005 -0.00016 -0.00010 -0.00025 2.90862 R17 2.66744 -0.00008 0.00028 -0.00041 -0.00013 2.66731 R18 2.07056 0.00005 -0.00011 0.00021 0.00011 2.07067 R19 2.91961 -0.00018 0.00040 -0.00099 -0.00059 2.91902 R20 2.68751 0.00005 -0.00011 0.00004 -0.00006 2.68744 R21 2.05616 0.00004 -0.00010 0.00017 0.00007 2.05623 R22 2.91746 0.00005 0.00019 0.00018 0.00037 2.91783 R23 2.67308 -0.00014 -0.00002 -0.00026 -0.00028 2.67280 R24 2.89453 -0.00015 0.00041 -0.00071 -0.00030 2.89422 R25 2.67158 0.00005 -0.00006 -0.00003 -0.00009 2.67149 R26 2.05931 0.00003 -0.00016 0.00019 0.00002 2.05933 R27 2.87003 0.00003 -0.00003 0.00004 0.00000 2.87003 R28 2.06819 0.00000 -0.00025 0.00017 -0.00008 2.06811 R29 2.76686 0.00018 -0.00156 0.00091 -0.00066 2.76620 R30 2.64428 0.00022 0.00116 0.00009 0.00126 2.64553 R31 2.05741 0.00016 -0.00054 0.00057 0.00003 2.05744 R32 2.53222 -0.00018 0.00064 -0.00079 -0.00015 2.53207 R33 2.09338 -0.00006 -0.00017 -0.00004 -0.00021 2.09317 R34 1.90028 0.00003 -0.00020 0.00017 -0.00004 1.90024 R35 1.90436 -0.00009 -0.00010 -0.00019 -0.00029 1.90407 R36 1.89403 0.00005 0.00005 0.00010 0.00015 1.89418 R37 1.89373 0.00008 -0.00002 0.00024 0.00022 1.89395 R38 1.84344 -0.00023 -0.00027 -0.00053 -0.00080 1.84263 R39 1.80907 -0.00000 0.00004 -0.00002 0.00001 1.80908 R40 1.80624 0.00001 0.00006 -0.00004 0.00002 1.80626 R41 1.80703 0.00004 -0.00006 0.00009 0.00002 1.80705 R42 1.80596 -0.00003 0.00002 -0.00008 -0.00006 1.80590 A1 2.10608 -0.00003 -0.00027 -0.00018 -0.00043 2.10565 A2 2.08357 0.00018 -0.00012 0.00059 0.00046 2.08404 A3 2.09151 -0.00015 0.00042 -0.00044 -0.00002 2.09149 A4 1.94226 -0.00007 0.00029 -0.00058 -0.00029 1.94197 A5 1.94510 0.00004 -0.00005 0.00016 0.00012 1.94522 A6 1.90134 -0.00007 -0.00003 0.00008 0.00005 1.90139 A7 1.91260 -0.00009 0.00019 -0.00074 -0.00055 1.91205 A8 1.89406 0.00018 -0.00068 0.00112 0.00044 1.89450 A9 1.86619 0.00001 0.00024 0.00003 0.00027 1.86647 A10 1.90659 0.00006 0.00020 0.00008 0.00028 1.90687 A11 1.90646 -0.00002 0.00018 -0.00017 0.00001 1.90647 A12 1.87513 -0.00001 -0.00030 0.00012 -0.00018 1.87495 A13 1.94064 -0.00002 -0.00008 0.00001 -0.00007 1.94058 A14 1.93441 -0.00004 -0.00034 -0.00013 -0.00047 1.93394 A15 1.89927 0.00002 0.00033 0.00009 0.00042 1.89969 A16 1.88697 -0.00005 0.00007 -0.00016 -0.00010 1.88687 A17 1.89829 0.00005 0.00031 0.00022 0.00053 1.89882 A18 1.92501 0.00001 -0.00018 0.00039 0.00020 1.92521 A19 1.93692 -0.00005 -0.00005 -0.00059 -0.00063 1.93628 A20 1.89604 0.00009 -0.00058 0.00073 0.00016 1.89620 A21 1.92048 -0.00004 0.00042 -0.00058 -0.00016 1.92031 A22 1.88593 0.00002 -0.00011 -0.00000 -0.00012 1.88581 A23 1.89431 -0.00001 0.00003 -0.00012 -0.00009 1.89422 A24 1.90877 0.00002 0.00008 0.00015 0.00022 1.90899 A25 1.97808 -0.00006 0.00031 -0.00041 -0.00010 1.97798 A26 1.90028 0.00001 -0.00019 0.00010 -0.00010 1.90018 A27 1.89571 0.00002 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1.86918 A46 1.89458 0.00002 -0.00002 0.00006 0.00005 1.89463 A47 1.93983 -0.00003 0.00037 -0.00071 -0.00035 1.93948 A48 1.91472 -0.00004 0.00037 -0.00021 0.00016 1.91488 A49 1.96062 0.00001 -0.00003 0.00028 0.00025 1.96087 A50 1.91403 -0.00000 -0.00024 -0.00008 -0.00032 1.91370 A51 1.83944 0.00004 -0.00046 0.00067 0.00021 1.83965 A52 1.89058 -0.00004 0.00062 -0.00013 0.00048 1.89106 A53 1.91176 0.00004 -0.00010 0.00013 0.00004 1.91180 A54 1.91741 -0.00003 0.00037 -0.00052 -0.00015 1.91726 A55 1.88786 0.00002 -0.00072 0.00026 -0.00044 1.88742 A56 1.89072 -0.00000 0.00081 -0.00019 0.00062 1.89134 A57 1.96381 0.00000 -0.00094 0.00043 -0.00051 1.96330 A58 1.81992 0.00007 -0.00001 0.00053 0.00053 1.82045 A59 1.95198 -0.00007 -0.00016 -0.00050 -0.00066 1.95132 A60 1.81618 0.00002 -0.00015 0.00035 0.00019 1.81637 A61 2.03432 -0.00001 -0.00010 -0.00030 -0.00040 2.03392 A62 1.83565 0.00001 0.00069 0.00011 0.00080 1.83645 A63 1.98514 -0.00001 -0.00023 -0.00006 -0.00029 1.98486 A64 2.16857 0.00003 0.00063 0.00005 0.00066 2.16923 A65 2.05012 -0.00002 0.00032 -0.00025 0.00005 2.05017 A66 2.01851 -0.00001 0.00054 -0.00039 0.00012 2.01863 A67 2.10842 0.00001 0.00041 -0.00015 0.00023 2.10865 A68 2.06200 -0.00015 0.00182 -0.00085 0.00089 2.06289 A69 2.01549 0.00017 0.00137 0.00137 0.00266 2.01815 A70 2.11017 0.00011 0.00022 0.00057 0.00079 2.11096 A71 2.11553 -0.00011 0.00090 -0.00085 0.00004 2.11558 A72 2.05605 -0.00000 -0.00097 0.00010 -0.00087 2.05518 A73 1.95492 0.00007 -0.00028 0.00073 0.00045 1.95537 A74 1.97376 0.00003 -0.00028 0.00044 0.00015 1.97391 A75 1.77506 0.00045 -0.00077 0.00239 0.00163 1.77669 A76 1.90231 -0.00004 0.00017 -0.00039 -0.00022 1.90209 A77 1.94379 -0.00007 0.00009 -0.00040 -0.00031 1.94348 A78 1.90673 -0.00008 -0.00040 -0.00051 -0.00091 1.90583 A79 1.89141 -0.00001 0.00000 -0.00013 -0.00012 1.89129 D1 -0.24029 -0.00000 0.00341 -0.00091 0.00250 -0.23779 D2 -3.04600 0.00001 -0.00172 0.00125 -0.00047 -3.04648 D3 2.96960 0.00002 0.00292 -0.00045 0.00247 2.97207 D4 0.16388 0.00003 -0.00222 0.00172 -0.00050 0.16338 D5 0.34558 -0.00003 -0.00139 0.00007 -0.00132 0.34427 D6 3.00702 0.00009 0.00692 0.00130 0.00823 3.01526 D7 -2.86461 -0.00004 -0.00091 -0.00035 -0.00127 -2.86588 D8 -0.20317 0.00008 0.00739 0.00087 0.00828 -0.19489 D9 3.10980 -0.00002 0.00216 -0.00175 0.00042 3.11022 D10 0.02697 -0.00001 -0.00066 0.00186 0.00119 0.02816 D11 0.03592 0.00000 0.00170 -0.00130 0.00041 0.03633 D12 -3.04691 0.00001 -0.00113 0.00231 0.00118 -3.04573 D13 -1.10193 0.00006 0.00031 0.00027 0.00058 -1.10135 D14 2.96822 0.00007 0.00054 0.00058 0.00112 2.96934 D15 0.81807 0.00011 0.00101 0.00070 0.00171 0.81979 D16 1.03871 -0.00007 0.00074 -0.00099 -0.00025 1.03846 D17 -1.17432 -0.00006 0.00096 -0.00068 0.00029 -1.17403 D18 2.95871 -0.00003 0.00144 -0.00055 0.00088 2.95960 D19 3.09367 -0.00008 0.00099 -0.00080 0.00018 3.09385 D20 0.88064 -0.00007 0.00122 -0.00049 0.00072 0.88136 D21 -1.26951 -0.00004 0.00169 -0.00037 0.00132 -1.26819 D22 1.10973 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0.00470 0.00601 0.01071 -2.85418 D41 -0.75951 0.00011 0.00502 0.00586 0.01087 -0.74864 D42 1.35548 0.00010 0.00515 0.00589 0.01104 1.36652 D43 1.08044 -0.00001 0.00015 0.00021 0.00036 1.08080 D44 -3.05110 -0.00008 0.00047 -0.00036 0.00011 -3.05099 D45 -0.98565 -0.00004 0.00040 0.00002 0.00042 -0.98523 D46 -1.02432 0.00005 -0.00001 0.00089 0.00087 -1.02344 D47 1.12733 -0.00001 0.00031 0.00031 0.00062 1.12795 D48 -3.09041 0.00002 0.00024 0.00069 0.00093 -3.08948 D49 -3.13193 0.00007 -0.00062 0.00123 0.00061 -3.13132 D50 -0.98029 0.00001 -0.00029 0.00065 0.00036 -0.97993 D51 1.08516 0.00004 -0.00036 0.00103 0.00067 1.08583 D52 -1.07430 0.00002 -0.00056 0.00082 0.00026 -1.07404 D53 3.04421 0.00001 -0.00076 0.00090 0.00015 3.04436 D54 1.01692 0.00000 -0.00064 0.00063 -0.00001 1.01692 D55 1.00618 0.00001 -0.00016 0.00064 0.00048 1.00665 D56 -1.15850 0.00000 -0.00036 0.00072 0.00036 -1.15814 D57 3.09740 -0.00000 -0.00025 0.00046 0.00021 3.09761 D58 3.11974 -0.00001 -0.00005 0.00003 -0.00002 3.11972 D59 0.95507 -0.00002 -0.00025 0.00011 -0.00013 0.95493 D60 -1.07222 -0.00003 -0.00013 -0.00016 -0.00029 -1.07251 D61 1.06404 0.00001 -0.00027 0.00002 -0.00025 1.06379 D62 -3.05840 -0.00004 -0.00055 -0.00040 -0.00095 -3.05935 D63 -0.84170 -0.00005 -0.00035 -0.00060 -0.00096 -0.84266 D64 -1.00963 0.00007 -0.00052 0.00043 -0.00009 -1.00971 D65 1.15112 0.00002 -0.00080 0.00001 -0.00079 1.15033 D66 -2.91537 0.00001 -0.00060 -0.00019 -0.00079 -2.91616 D67 -3.10874 0.00002 -0.00005 0.00028 0.00023 -3.10851 D68 -0.94799 -0.00003 -0.00033 -0.00014 -0.00047 -0.94846 D69 1.26870 -0.00004 -0.00013 -0.00034 -0.00047 1.26823 D70 -2.76871 0.00001 0.00028 -0.00047 -0.00018 -2.76889 D71 0.84097 -0.00002 -0.00796 -0.00110 -0.00906 0.83192 D72 -0.70345 0.00001 -0.00010 0.00001 -0.00008 -0.70353 D73 2.90623 -0.00002 -0.00833 -0.00062 -0.00896 2.89727 D74 1.42019 -0.00002 -0.00026 -0.00061 -0.00086 1.41933 D75 -1.25331 -0.00005 -0.00849 -0.00124 -0.00974 -1.26305 D76 -1.12120 -0.00007 0.00027 -0.00157 -0.00130 -1.12250 D77 0.98005 -0.00006 0.00014 -0.00105 -0.00091 0.97914 D78 3.03994 -0.00003 0.00050 -0.00094 -0.00045 3.03950 D79 3.06205 -0.00004 0.00011 -0.00116 -0.00104 3.06101 D80 -1.11988 -0.00002 -0.00001 -0.00064 -0.00065 -1.12053 D81 0.94001 0.00001 0.00034 -0.00053 -0.00019 0.93982 D82 0.95031 -0.00003 0.00019 -0.00134 -0.00116 0.94915 D83 3.05155 -0.00002 0.00006 -0.00082 -0.00076 3.05079 D84 -1.17174 0.00001 0.00042 -0.00072 -0.00030 -1.17204 D85 2.97509 0.00003 0.00147 0.00171 0.00317 2.97826 D86 -1.21293 0.00001 0.00154 0.00136 0.00290 -1.21003 D87 0.90139 0.00000 0.00142 0.00142 0.00284 0.90424 D88 -3.11942 0.00003 -0.00027 0.00273 0.00246 -3.11696 D89 1.08950 0.00002 -0.00006 0.00180 0.00174 1.09124 D90 -1.05544 0.00003 -0.00009 0.00265 0.00256 -1.05287 D91 1.02719 0.00008 -0.00033 0.00258 0.00225 1.02944 D92 -1.04708 0.00006 -0.00012 0.00166 0.00154 -1.04554 D93 3.09117 0.00008 -0.00015 0.00251 0.00236 3.09353 D94 -0.99931 0.00002 -0.00046 0.00225 0.00179 -0.99752 D95 -3.07358 0.00000 -0.00024 0.00132 0.00107 -3.07251 D96 1.06467 0.00001 -0.00028 0.00217 0.00189 1.06656 D97 -1.02688 0.00001 -0.00002 0.00038 0.00036 -1.02652 D98 1.09383 0.00001 0.00005 -0.00027 -0.00022 1.09362 D99 -3.12229 0.00001 -0.00012 0.00009 -0.00003 -3.12233 D100 3.10927 -0.00002 0.00013 -0.00201 -0.00189 3.10739 D101 -1.06302 -0.00006 0.00023 -0.00226 -0.00204 -1.06506 D102 0.97748 -0.00000 0.00034 -0.00163 -0.00129 0.97619 D103 -1.08244 -0.00001 0.00006 -0.00127 -0.00121 -1.08366 D104 1.02845 -0.00005 0.00016 -0.00152 -0.00136 1.02708 D105 3.06895 0.00001 0.00027 -0.00088 -0.00061 3.06833 D106 1.06334 -0.00004 0.00016 -0.00231 -0.00214 1.06120 D107 -3.10895 -0.00008 0.00026 -0.00256 -0.00230 -3.11125 D108 -1.06845 -0.00003 0.00038 -0.00192 -0.00155 -1.07000 D109 -3.04436 -0.00005 -0.00066 -0.00171 -0.00237 -3.04673 D110 1.11409 -0.00004 -0.00077 -0.00189 -0.00267 1.11142 D111 -0.95173 -0.00002 -0.00088 -0.00102 -0.00190 -0.95363 D112 1.10630 -0.00002 0.00034 -0.00044 -0.00010 1.10620 D113 -3.02466 -0.00004 0.00078 -0.00112 -0.00034 -3.02500 D114 -0.98536 0.00001 0.00004 -0.00017 -0.00013 -0.98548 D115 -0.98282 -0.00006 0.00053 -0.00111 -0.00059 -0.98341 D116 1.16941 -0.00008 0.00097 -0.00179 -0.00083 1.16858 D117 -3.07448 -0.00003 0.00023 -0.00084 -0.00062 -3.07509 D118 -3.04175 -0.00002 -0.00002 -0.00063 -0.00065 -3.04240 D119 -0.88952 -0.00004 0.00042 -0.00130 -0.00089 -0.89041 D120 1.14978 0.00001 -0.00032 -0.00036 -0.00068 1.14911 D121 -1.06021 0.00002 -0.00017 0.00046 0.00029 -1.05992 D122 1.05410 0.00002 -0.00055 0.00042 -0.00013 1.05398 D123 -3.13803 -0.00004 -0.00007 -0.00018 -0.00026 -3.13829 D124 -0.84763 0.00006 0.00135 -0.00032 0.00103 -0.84660 D125 -2.90318 0.00003 0.00190 -0.00064 0.00127 -2.90192 D126 1.21454 0.00002 0.00290 -0.00092 0.00198 1.21653 D127 -2.97430 0.00005 0.00113 -0.00008 0.00105 -2.97325 D128 1.25333 0.00002 0.00168 -0.00040 0.00128 1.25461 D129 -0.91212 0.00000 0.00268 -0.00068 0.00199 -0.91013 D130 1.22546 0.00002 0.00172 -0.00055 0.00116 1.22663 D131 -0.83009 -0.00001 0.00227 -0.00087 0.00140 -0.82869 D132 -2.99554 -0.00002 0.00327 -0.00116 0.00211 -2.99343 D133 0.50386 0.00000 -0.00327 0.00123 -0.00205 0.50181 D134 -2.96814 -0.00001 0.00174 -0.00087 0.00086 -2.96728 D135 2.57462 0.00005 -0.00344 0.00146 -0.00198 2.57264 D136 -0.89738 0.00003 0.00157 -0.00064 0.00093 -0.89645 D137 -1.57524 0.00006 -0.00452 0.00203 -0.00249 -1.57773 D138 1.23595 0.00005 0.00049 -0.00008 0.00042 1.23636 D139 -2.38966 0.00007 0.00428 0.00402 0.00829 -2.38137 D140 1.83628 0.00007 0.00399 0.00395 0.00795 1.84423 D141 -0.25161 0.00006 0.00403 0.00375 0.00778 -0.24382 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.014687 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-7.521189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.669449 -0.816975 -2.143136 2 6 0 -4.998364 -3.525683 1.417880 3 6 0 -3.872608 -6.694174 0.617901 4 6 0 -5.212947 -2.833943 -0.924078 5 6 0 -6.103326 -4.055695 -1.162693 6 6 0 -5.721954 -5.132495 -0.131133 7 6 0 -4.269484 -5.602995 -0.365643 8 6 0 -3.405760 -4.344288 -0.133844 9 6 0 -3.760469 -3.253450 -1.148694 10 6 0 -2.826275 -2.059068 -1.062955 11 6 0 -5.428857 -2.332355 0.537478 12 7 0 -3.373493 -0.985426 -1.893968 13 7 0 -5.542438 -1.778291 -1.866098 14 7 0 -5.080643 0.298916 -2.748489 15 8 0 -5.824205 -4.644375 1.200689 16 8 0 -3.638086 -3.883678 1.182355 17 8 0 -5.092704 -3.165611 2.726873 18 8 0 -7.452797 -3.651191 -1.075584 19 8 0 -4.078057 -6.166570 -1.648698 20 8 0 -1.570790 -2.409017 -1.574001 21 8 0 -4.793817 -1.204263 0.883166 22 8 0 -4.769963 -7.781020 0.496018 23 1 0 -3.882030 -6.287621 1.627413 24 1 0 -2.851170 -7.003251 0.370433 25 1 0 -5.919877 -4.448248 -2.169132 26 1 0 -6.405261 -5.976069 -0.204995 27 1 0 -2.346749 -4.591393 -0.204533 28 1 0 -3.641618 -3.643149 -2.164426 29 1 0 -2.773309 -1.704162 -0.035035 30 1 0 -6.527616 -2.283393 0.668797 31 1 0 -2.766288 -0.197942 -2.043396 32 1 0 -6.523932 -1.572989 -1.964891 33 1 0 -6.047955 0.438007 -2.971376 34 1 0 -4.428675 1.001887 -3.040454 35 1 0 -8.013027 -4.371065 -1.366090 36 1 0 -4.224266 -5.520629 -2.337902 37 1 0 -0.889705 -2.065136 -0.997561 38 1 0 -4.679967 -8.334013 1.270192 39 1 0 -4.950040 -2.202194 2.679394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486214 0.000000 3 C 6.542152 3.456389 0.000000 4 C 2.418606 2.451390 4.367560 0.000000 5 C 3.675130 2.856783 3.886925 1.530487 0.000000 6 C 4.876437 2.346246 2.533766 2.484188 1.539175 7 C 5.121078 2.833275 1.521690 2.978191 2.528321 8 C 4.251600 2.369462 2.510982 2.484257 2.901497 9 C 2.784165 2.862481 3.869368 1.528441 2.476444 10 C 2.471210 3.608804 5.040267 2.513149 3.838689 11 C 3.171556 1.544171 4.631829 1.560241 2.513043 12 N 1.330399 4.479001 6.256868 2.782318 4.172925 13 N 1.327776 3.759509 5.755388 1.452711 2.448662 14 N 1.334446 5.656232 7.854632 3.627780 4.745868 15 O 5.211873 1.407358 2.889644 2.857610 2.451536 16 O 4.639749 1.426180 2.876195 2.831818 3.406795 17 O 5.423304 1.360888 4.288024 3.667957 4.116106 18 O 4.113329 3.501050 4.994535 2.389095 1.411482 19 O 5.404848 4.150319 2.336246 3.594364 2.965420 20 O 3.529900 4.684715 5.335295 3.724012 4.839897 21 O 3.053516 2.390972 5.572981 2.469344 3.745799 22 O 7.448031 4.360033 1.414686 5.165895 4.290365 23 H 6.690668 2.986371 1.088342 4.495479 4.207178 24 H 6.920563 4.219131 1.095493 4.963555 4.649203 25 H 3.840624 3.816670 4.123475 2.157751 1.095752 26 H 5.778035 3.258447 2.758108 3.436808 2.167069 27 H 4.837287 3.286186 2.725130 3.438235 3.913683 28 H 3.007349 3.832424 4.135632 2.159248 2.689549 29 H 2.970949 3.221764 5.151213 2.831719 4.229696 30 H 3.675613 2.107847 5.148460 2.137454 2.583685 31 H 2.003789 5.294945 7.106860 3.766631 5.176264 32 H 2.010581 4.193269 6.318771 2.095705 2.642774 33 H 2.039912 6.006500 8.275448 3.948965 4.844353 34 H 2.042403 6.379668 8.539445 4.450587 5.648856 35 H 4.941141 4.189672 5.145495 3.224681 1.946223 36 H 4.728687 4.322607 3.199631 3.192909 2.656693 37 H 4.142066 4.984840 5.738939 4.391683 5.583139 38 H 8.255712 4.821123 1.940717 5.945557 5.123367 39 H 5.025371 1.829037 5.058507 3.667865 4.418955 6 7 8 9 10 6 C 0.000000 7 C 1.544680 0.000000 8 C 2.446638 1.544051 0.000000 9 C 2.900632 2.528364 1.531557 0.000000 10 C 4.324258 3.889539 2.534024 1.518755 0.000000 11 C 2.893740 3.585646 2.931121 2.544624 3.067491 12 N 5.081441 4.945758 3.792233 2.418495 1.463810 13 N 3.780611 4.301179 3.761707 2.422020 2.846299 14 N 6.063173 6.416268 5.585781 4.113576 3.671960 15 O 1.422134 2.406139 2.778472 3.422467 4.560205 16 O 2.761757 2.398127 1.413689 2.417841 3.004938 17 O 3.526016 4.022710 3.524027 4.099096 4.552355 18 O 2.466184 3.800926 4.212572 3.714408 4.892823 19 O 2.464693 1.414387 2.463225 2.972731 4.333777 20 O 5.170238 4.352536 3.030914 2.385088 1.399955 21 O 4.161880 4.602531 3.580610 3.065197 2.896429 22 O 2.883451 2.395148 3.750854 4.921691 6.240917 23 H 2.795017 2.142687 2.665596 4.114333 5.121851 24 H 3.463047 2.124650 2.762599 4.146755 5.147831 25 H 2.158890 2.703666 3.236355 2.670558 4.062288 26 H 1.088109 2.174060 3.415375 3.911285 5.374769 27 H 3.419092 2.178578 1.089753 2.163362 2.716524 28 H 3.268063 2.733282 2.161131 1.094395 2.094596 29 H 4.522965 4.189121 2.716619 2.148258 1.088753 30 H 3.066979 4.145960 3.825899 3.449839 4.092579 31 H 6.061561 5.855685 4.609500 3.335418 2.104436 32 H 4.083616 4.886827 4.555856 3.335694 3.836982 33 H 6.261290 6.815168 6.156552 4.709737 4.500742 34 H 6.911394 7.127722 6.170601 4.704588 3.980908 35 H 2.711809 4.066037 4.769283 4.402337 5.686793 36 H 2.695097 1.974496 2.628993 2.601811 3.944905 37 H 5.788784 4.933424 3.503009 3.110661 1.937683 38 H 3.646802 3.209815 4.417332 5.701632 6.946558 39 H 4.132987 4.615285 3.858455 4.144210 4.305349 11 12 13 14 15 11 C 0.000000 12 N 3.456974 0.000000 13 N 2.469224 2.309488 0.000000 14 N 4.224029 2.300891 2.303618 0.000000 15 O 2.437536 5.382453 4.207020 6.370637 0.000000 16 O 2.455470 4.234813 4.165607 5.918328 2.314759 17 O 2.366594 5.390832 4.818953 6.479405 2.247459 18 O 2.904759 4.941333 2.789648 4.901946 2.969873 19 O 4.615759 5.234579 4.631271 6.634548 3.672209 20 O 4.398738 2.319208 4.032012 4.585999 5.548627 21 O 1.339913 3.126929 2.906612 3.940905 3.605120 22 O 5.488516 7.337729 6.496851 8.712561 3.383272 23 H 4.384605 6.385296 5.941013 7.997979 2.579611 24 H 5.337569 6.450934 6.288498 8.247416 3.884914 25 H 3.470424 4.307079 2.713478 4.855465 3.376879 26 H 3.844643 6.078715 4.596202 6.899233 2.021629 27 H 3.892714 4.112346 4.570205 6.153130 3.751020 28 H 3.494666 2.684870 2.679517 4.236956 4.134022 29 H 2.788249 2.081451 3.320597 4.086435 4.413595 30 H 1.107660 4.266259 2.766116 4.521050 2.520304 31 H 4.278539 1.005563 3.199366 2.469871 6.296483 32 H 2.835079 3.205546 1.007591 2.490209 4.465862 33 H 4.513341 3.215543 2.527679 1.002356 6.579270 34 H 4.991906 2.525322 3.216981 1.002234 7.198268 35 H 3.802347 5.767710 3.616116 5.684948 3.384375 36 H 4.459141 4.635618 3.995656 5.896530 3.981111 37 H 4.799130 2.852809 4.741789 5.120396 5.986156 38 H 6.092422 8.106819 7.318310 9.530887 3.863617 39 H 2.198639 4.988152 4.603491 5.977836 2.985796 16 17 18 19 20 16 O 0.000000 17 O 2.239882 0.000000 18 O 4.438959 4.501611 0.000000 19 O 3.663336 5.401934 4.247877 0.000000 20 O 3.747778 5.610154 6.032364 4.517872 0.000000 21 O 2.933342 2.708409 4.110271 5.616684 4.228120 22 O 4.116003 5.136426 5.169431 2.772182 6.586206 23 H 2.456934 3.524414 5.196858 3.284202 5.534839 24 H 3.318161 5.030384 5.873861 2.506428 5.150455 25 H 4.093627 5.128376 2.044747 2.572116 4.840166 26 H 3.736322 4.268177 2.694497 2.745260 6.161993 27 H 2.022837 4.262190 5.264449 2.750313 2.690784 28 H 3.355415 5.124305 3.963676 2.612300 2.481936 29 H 2.642000 3.891473 5.174095 4.921316 2.076364 30 H 3.342759 2.659503 2.402019 5.142974 5.442062 31 H 4.974952 6.080685 5.901266 6.123809 2.557029 32 H 4.855157 5.157277 2.443886 5.213758 5.038387 33 H 6.460489 6.809450 4.721138 7.017864 5.486639 34 H 6.505835 7.146400 5.887033 7.310724 4.685323 35 H 5.086475 5.170469 0.957325 4.334477 6.737601 36 H 3.926248 5.652631 3.938484 0.955834 4.160121 37 H 3.951294 5.722557 6.752468 5.235582 0.956250 38 H 4.571511 5.385596 5.926219 3.685108 7.270625 39 H 2.605712 0.975080 4.739540 5.933718 5.436310 21 22 23 24 25 21 O 0.000000 22 O 6.588185 0.000000 23 H 5.217834 2.073336 0.000000 24 H 6.137185 2.074238 1.776175 0.000000 25 H 4.594341 4.419581 4.685069 4.732272 0.000000 26 H 5.152764 2.534456 3.133924 3.744033 2.535285 27 H 4.317856 4.066504 2.930921 2.530235 4.080120 28 H 4.069833 5.047089 4.629155 4.282594 2.416335 29 H 2.274961 6.418476 5.000108 5.315149 4.688845 30 H 2.053419 5.774348 4.894069 5.990187 3.620744 31 H 3.699772 8.244174 7.197492 7.221219 5.293962 32 H 3.352713 6.904500 6.489380 6.959214 2.945117 33 H 4.373489 9.011575 8.430549 8.761247 4.953331 34 H 4.516106 9.474311 8.673219 8.843354 5.717242 35 H 5.044908 5.060899 5.449714 6.048858 2.243236 36 H 5.415781 3.665823 4.053286 3.379148 2.013350 37 H 4.418182 7.068133 5.802919 5.486687 5.688096 38 H 7.141154 0.955639 2.225316 2.434130 5.335306 39 H 2.060754 5.993568 4.351784 5.725967 5.430796 26 27 28 29 30 26 H 0.000000 27 H 4.288222 0.000000 28 H 4.113346 2.533186 0.000000 29 H 5.609737 2.923488 3.007978 0.000000 30 H 3.796622 4.854813 4.266740 3.863380 0.000000 31 H 7.071675 4.781196 3.556725 2.510431 5.084552 32 H 4.743251 5.445960 3.554309 4.220038 2.727819 33 H 6.994348 6.830023 4.805982 4.892269 4.570224 34 H 7.787079 6.607695 4.791997 4.369838 5.381185 35 H 2.551292 5.788304 4.502934 6.028161 3.271939 36 H 3.084389 2.989952 1.973450 4.687632 4.982505 37 H 6.807710 3.022225 3.380047 2.145862 5.883062 38 H 3.273028 4.650368 5.905842 7.020960 6.354958 39 H 4.967847 4.560967 5.220240 3.514870 2.556920 31 32 33 34 35 31 H 0.000000 32 H 4.002100 0.000000 33 H 3.469138 2.298624 0.000000 34 H 2.279746 3.489545 1.716043 0.000000 35 H 6.738098 3.225708 5.437428 6.672307 0.000000 36 H 5.526611 4.583826 6.263583 6.563427 4.076839 37 H 2.846357 5.737809 6.063762 5.109241 7.496321 38 H 8.990977 7.718640 9.839239 10.286099 5.810699 39 H 5.575888 4.943927 6.333031 6.576823 5.518318 36 37 38 39 36 H 0.000000 37 H 4.985603 0.000000 38 H 4.597949 7.668611 0.000000 39 H 6.059044 5.479516 6.297459 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.110454 0.023492 0.630186 2 6 0 0.788283 0.994183 -1.365741 3 6 0 3.304829 -1.018917 -0.116320 4 6 0 -0.744557 0.503727 0.483359 5 6 0 0.347733 0.953335 1.456573 6 6 0 1.711254 0.737294 0.775987 7 6 0 1.947937 -0.768413 0.525265 8 6 0 0.820967 -1.188064 -0.443201 9 6 0 -0.550832 -0.987083 0.207521 10 6 0 -1.680732 -1.537286 -0.645253 11 6 0 -0.619773 1.334875 -0.831166 12 7 0 -2.951305 -1.099731 -0.064798 13 7 0 -2.057461 0.700100 1.073350 14 7 0 -4.341557 0.427984 0.948803 15 8 0 1.789694 1.415910 -0.471327 16 8 0 0.927873 -0.403241 -1.614158 17 8 0 0.974816 1.628924 -2.554995 18 8 0 0.106805 2.298145 1.811147 19 8 0 1.951408 -1.527217 1.718872 20 8 0 -1.648460 -2.936623 -0.619010 21 8 0 -1.566074 1.134269 -1.758333 22 8 0 4.319276 -0.491109 0.716538 23 1 0 3.325853 -0.558114 -1.102072 24 1 0 3.419077 -2.102514 -0.229758 25 1 0 0.302613 0.338970 2.362769 26 1 0 2.505777 1.142433 1.399346 27 1 0 0.944558 -2.228584 -0.742542 28 1 0 -0.597578 -1.545574 1.147523 29 1 0 -1.609574 -1.137956 -1.655626 30 1 0 -0.534971 2.389016 -0.501764 31 1 0 -3.775950 -1.528369 -0.448707 32 1 0 -2.214293 1.600305 1.497938 33 1 0 -4.487000 1.256119 1.494473 34 1 0 -5.147387 -0.111134 0.694906 35 1 0 0.694496 2.541630 2.526554 36 1 0 1.100120 -1.497700 2.152527 37 1 0 -1.788115 -3.270991 -1.503944 38 1 0 5.122378 -0.418511 0.203700 39 1 0 0.061609 1.697177 -2.889920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4894055 0.2583688 0.2451572 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.7026542382 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.6638013836 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53514 LenP2D= 111253. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.10D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000123 -0.000022 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= 17554683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2417 1356. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2401 1381. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1195.57257492 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53514 LenP2D= 111253. 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 -0.000188109 -0.000203218 0.000072374 2 6 -0.000094450 0.000047833 -0.000017464 3 6 -0.000050429 0.000068248 -0.000065349 4 6 -0.000140724 -0.000020089 -0.000270954 5 6 -0.000018652 0.000095566 0.000028465 6 6 0.000076584 -0.000035251 0.000033739 7 6 -0.000076053 0.000011349 0.000058730 8 6 -0.000099659 0.000008689 -0.000080580 9 6 0.000167646 -0.000080774 0.000147955 10 6 0.000300957 -0.000306013 -0.000026490 11 6 0.000036447 -0.000075850 0.000243725 12 7 0.000026291 0.000082085 -0.000176885 13 7 0.000083590 0.000193321 0.000092497 14 7 -0.000174154 0.000117561 -0.000106537 15 8 0.000017385 -0.000045976 -0.000100814 16 8 0.000055173 -0.000038540 0.000013093 17 8 -0.000059553 0.000059504 0.000000630 18 8 0.000016369 -0.000011488 -0.000029218 19 8 0.000072873 -0.000006065 0.000030865 20 8 -0.000038692 0.000177156 -0.000069918 21 8 -0.000069818 0.000050175 -0.000005164 22 8 0.000152557 -0.000148081 -0.000064650 23 1 0.000012293 -0.000015005 0.000022400 24 1 0.000012450 -0.000002423 -0.000007992 25 1 -0.000050246 0.000043615 -0.000012275 26 1 -0.000027402 -0.000012406 0.000014391 27 1 0.000027440 -0.000001342 0.000010756 28 1 -0.000029005 0.000027792 -0.000021876 29 1 -0.000076498 0.000091761 0.000085262 30 1 -0.000018234 0.000007798 -0.000072560 31 1 0.000038073 0.000021357 0.000015534 32 1 0.000050073 0.000029006 -0.000028086 33 1 0.000020312 -0.000036407 0.000025817 34 1 0.000076546 -0.000068539 0.000034002 35 1 -0.000008045 -0.000003090 0.000021535 36 1 -0.000025176 -0.000065233 0.000017290 37 1 0.000013406 -0.000081149 0.000064427 38 1 -0.000135665 0.000102143 0.000073565 39 1 0.000124096 0.000021979 0.000049761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306013 RMS 0.000090161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223455 RMS 0.000040928 Search for a local minimum. Step number 16 out of a maximum of 234 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 12 13 14 15 16 DE= -8.72D-06 DEPred=-7.52D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.0454D+00 1.0268D-01 Trust test= 1.16D+00 RLast= 3.42D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00289 0.00439 0.00516 0.00773 0.00807 Eigenvalues --- 0.00893 0.01007 0.01107 0.01198 0.01275 Eigenvalues --- 0.01446 0.01584 0.01652 0.01799 0.02149 Eigenvalues --- 0.02668 0.02968 0.03200 0.03462 0.03670 Eigenvalues --- 0.04284 0.04318 0.04691 0.04886 0.05049 Eigenvalues --- 0.05128 0.05302 0.05374 0.05520 0.05714 Eigenvalues --- 0.05967 0.06036 0.06132 0.06163 0.06302 Eigenvalues --- 0.06611 0.06630 0.06873 0.07012 0.07354 Eigenvalues --- 0.07587 0.07773 0.08459 0.08752 0.09310 Eigenvalues --- 0.10018 0.10440 0.10948 0.11092 0.11444 Eigenvalues --- 0.12607 0.13273 0.13657 0.13855 0.14330 Eigenvalues --- 0.15285 0.15746 0.15874 0.15978 0.16022 Eigenvalues --- 0.16233 0.16344 0.16440 0.16737 0.18450 Eigenvalues --- 0.19011 0.21087 0.22039 0.22983 0.23664 Eigenvalues --- 0.25230 0.25531 0.25653 0.26609 0.27145 Eigenvalues --- 0.28513 0.30015 0.30749 0.31883 0.32239 Eigenvalues --- 0.33098 0.34563 0.35514 0.36573 0.37076 Eigenvalues --- 0.37210 0.37229 0.37235 0.37244 0.37275 Eigenvalues --- 0.37310 0.37555 0.38053 0.38741 0.39832 Eigenvalues --- 0.40707 0.41358 0.45230 0.47019 0.47699 Eigenvalues --- 0.47987 0.48088 0.49694 0.53208 0.54968 Eigenvalues --- 0.55472 0.55480 0.55534 0.55804 0.58838 Eigenvalues --- 0.64220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-1.10575828D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79950 -0.51910 -0.27444 -0.04506 0.03910 Iteration 1 RMS(Cart)= 0.00218952 RMS(Int)= 0.00001900 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51409 0.00016 -0.00062 0.00067 0.00005 2.51414 R2 2.50913 -0.00022 0.00060 -0.00087 -0.00027 2.50886 R3 2.52174 0.00006 -0.00044 0.00041 -0.00003 2.52171 R4 2.91806 -0.00006 -0.00110 0.00025 -0.00085 2.91721 R5 2.65952 0.00001 0.00020 0.00012 0.00032 2.65984 R6 2.69509 0.00003 -0.00028 0.00027 -0.00001 2.69508 R7 2.57170 0.00007 -0.00005 0.00023 0.00018 2.57189 R8 2.87558 -0.00004 -0.00008 -0.00005 -0.00013 2.87545 R9 2.67337 0.00002 0.00049 -0.00010 0.00039 2.67376 R10 2.05667 0.00001 -0.00026 0.00010 -0.00016 2.05651 R11 2.07018 0.00002 -0.00022 0.00015 -0.00007 2.07011 R12 2.89220 -0.00000 -0.00020 -0.00003 -0.00023 2.89197 R13 2.88833 0.00017 0.00018 0.00038 0.00057 2.88890 R14 2.94843 0.00012 -0.00045 0.00037 -0.00008 2.94835 R15 2.74523 -0.00003 0.00014 -0.00030 -0.00016 2.74507 R16 2.90862 0.00008 -0.00025 0.00050 0.00025 2.90887 R17 2.66731 -0.00002 0.00019 -0.00016 0.00003 2.66735 R18 2.07067 -0.00001 0.00001 -0.00004 -0.00002 2.07065 R19 2.91902 0.00002 -0.00022 0.00003 -0.00019 2.91883 R20 2.68744 -0.00005 -0.00016 0.00002 -0.00014 2.68731 R21 2.05623 0.00003 -0.00003 0.00009 0.00007 2.05630 R22 2.91783 0.00002 0.00024 0.00001 0.00025 2.91808 R23 2.67280 -0.00000 -0.00031 0.00010 -0.00021 2.67260 R24 2.89422 0.00001 0.00003 -0.00011 -0.00008 2.89415 R25 2.67149 0.00003 -0.00002 -0.00008 -0.00009 2.67139 R26 2.05933 0.00003 -0.00016 0.00016 0.00000 2.05933 R27 2.87003 0.00007 0.00012 0.00004 0.00016 2.87019 R28 2.06811 0.00001 -0.00032 0.00016 -0.00016 2.06794 R29 2.76620 0.00020 -0.00106 0.00076 -0.00030 2.76590 R30 2.64553 -0.00005 0.00162 -0.00060 0.00102 2.64655 R31 2.05744 0.00011 -0.00027 0.00038 0.00011 2.05756 R32 2.53207 0.00001 0.00050 -0.00020 0.00030 2.53237 R33 2.09317 0.00001 -0.00034 0.00014 -0.00020 2.09298 R34 1.90024 0.00004 -0.00025 0.00020 -0.00005 1.90019 R35 1.90407 -0.00004 -0.00032 0.00000 -0.00032 1.90375 R36 1.89418 -0.00003 0.00013 -0.00009 0.00004 1.89422 R37 1.89395 -0.00001 0.00027 -0.00016 0.00011 1.89406 R38 1.84263 0.00003 -0.00151 0.00086 -0.00065 1.84198 R39 1.80908 0.00000 0.00004 -0.00001 0.00003 1.80911 R40 1.80626 -0.00005 0.00006 -0.00011 -0.00005 1.80621 R41 1.80705 0.00002 -0.00002 0.00004 0.00003 1.80708 R42 1.80590 -0.00001 -0.00004 -0.00001 -0.00005 1.80584 A1 2.10565 0.00006 -0.00058 0.00035 -0.00022 2.10543 A2 2.08404 0.00001 0.00006 0.00026 0.00032 2.08435 A3 2.09149 -0.00007 0.00059 -0.00067 -0.00009 2.09140 A4 1.94197 -0.00001 0.00016 -0.00043 -0.00027 1.94169 A5 1.94522 0.00004 -0.00005 0.00016 0.00011 1.94533 A6 1.90139 -0.00002 -0.00015 0.00022 0.00007 1.90147 A7 1.91205 -0.00004 -0.00016 -0.00005 -0.00021 1.91184 A8 1.89450 0.00005 -0.00038 0.00074 0.00036 1.89486 A9 1.86647 -0.00002 0.00058 -0.00063 -0.00004 1.86642 A10 1.90687 0.00004 0.00035 0.00013 0.00047 1.90734 A11 1.90647 -0.00004 0.00004 -0.00035 -0.00031 1.90616 A12 1.87495 0.00004 -0.00029 0.00052 0.00022 1.87518 A13 1.94058 -0.00001 -0.00011 -0.00013 -0.00024 1.94034 A14 1.93394 -0.00002 -0.00061 0.00018 -0.00043 1.93352 A15 1.89969 -0.00000 0.00063 -0.00033 0.00029 1.89999 A16 1.88687 0.00001 -0.00013 0.00015 0.00002 1.88689 A17 1.89882 -0.00001 0.00081 -0.00079 0.00002 1.89884 A18 1.92521 0.00000 0.00007 0.00025 0.00032 1.92553 A19 1.93628 -0.00002 -0.00056 0.00026 -0.00030 1.93598 A20 1.89620 0.00002 0.00019 0.00016 0.00036 1.89656 A21 1.92031 -0.00001 -0.00039 -0.00001 -0.00040 1.91991 A22 1.88581 -0.00002 -0.00033 0.00022 -0.00010 1.88571 A23 1.89422 0.00002 0.00005 -0.00007 -0.00002 1.89420 A24 1.90899 -0.00000 0.00037 -0.00009 0.00028 1.90927 A25 1.97798 0.00000 -0.00018 -0.00004 -0.00022 1.97775 A26 1.90018 0.00002 -0.00011 0.00047 0.00036 1.90054 A27 1.89591 -0.00002 0.00022 -0.00049 -0.00028 1.89563 A28 1.92232 0.00005 -0.00039 0.00091 0.00053 1.92285 A29 1.94949 -0.00003 0.00016 -0.00027 -0.00011 1.94937 A30 1.91908 0.00001 -0.00008 0.00010 0.00002 1.91909 A31 1.89055 -0.00001 0.00027 -0.00062 -0.00035 1.89019 A32 1.92202 -0.00001 -0.00021 0.00011 -0.00009 1.92192 A33 1.85930 -0.00001 0.00027 -0.00028 -0.00001 1.85929 A34 1.94500 -0.00000 0.00038 -0.00059 -0.00020 1.94480 A35 1.91945 0.00000 -0.00016 -0.00028 -0.00044 1.91902 A36 1.83932 -0.00003 0.00042 -0.00060 -0.00018 1.83914 A37 1.82854 -0.00001 0.00002 -0.00015 -0.00013 1.82841 A38 1.96747 0.00004 -0.00030 0.00090 0.00061 1.96808 A39 1.96633 0.00001 -0.00037 0.00069 0.00032 1.96665 A40 1.93006 0.00004 -0.00092 0.00120 0.00028 1.93034 A41 1.88962 -0.00002 0.00068 -0.00076 -0.00008 1.88954 A42 1.92732 -0.00001 -0.00014 0.00003 -0.00012 1.92721 A43 1.92496 -0.00000 0.00006 -0.00004 0.00001 1.92497 A44 1.92153 -0.00000 0.00000 -0.00007 -0.00006 1.92147 A45 1.86918 -0.00001 0.00039 -0.00043 -0.00004 1.86914 A46 1.89463 -0.00003 0.00001 -0.00005 -0.00005 1.89458 A47 1.93948 0.00001 -0.00027 0.00012 -0.00015 1.93933 A48 1.91488 -0.00002 0.00029 -0.00031 -0.00003 1.91485 A49 1.96087 0.00003 0.00028 0.00006 0.00034 1.96121 A50 1.91370 0.00003 -0.00028 0.00031 0.00002 1.91373 A51 1.83965 -0.00002 -0.00002 -0.00012 -0.00015 1.83951 A52 1.89106 -0.00006 0.00060 -0.00053 0.00008 1.89114 A53 1.91180 0.00009 0.00062 0.00034 0.00096 1.91277 A54 1.91726 -0.00001 0.00005 -0.00036 -0.00030 1.91696 A55 1.88742 -0.00001 -0.00155 0.00072 -0.00084 1.88658 A56 1.89134 -0.00002 0.00061 -0.00044 0.00017 1.89151 A57 1.96330 0.00001 -0.00034 0.00024 -0.00009 1.96321 A58 1.82045 -0.00001 0.00026 0.00017 0.00044 1.82089 A59 1.95132 0.00002 -0.00050 0.00053 0.00003 1.95135 A60 1.81637 0.00004 -0.00004 0.00036 0.00033 1.81670 A61 2.03392 0.00000 -0.00057 0.00037 -0.00020 2.03372 A62 1.83645 -0.00004 0.00134 -0.00136 -0.00003 1.83642 A63 1.98486 -0.00002 -0.00033 -0.00012 -0.00045 1.98441 A64 2.16923 -0.00004 0.00080 -0.00040 0.00042 2.16965 A65 2.05017 0.00003 -0.00035 0.00047 0.00013 2.05030 A66 2.01863 0.00000 0.00055 -0.00050 0.00005 2.01868 A67 2.10865 0.00005 0.00037 0.00018 0.00054 2.10919 A68 2.06289 -0.00005 0.00139 -0.00051 0.00084 2.06374 A69 2.01815 0.00002 0.00286 -0.00049 0.00234 2.02048 A70 2.11096 0.00001 0.00099 -0.00029 0.00070 2.11166 A71 2.11558 -0.00010 0.00049 -0.00074 -0.00026 2.11532 A72 2.05518 0.00009 -0.00140 0.00099 -0.00041 2.05477 A73 1.95537 0.00005 0.00025 0.00002 0.00027 1.95564 A74 1.97391 0.00002 -0.00016 0.00013 -0.00003 1.97389 A75 1.77669 0.00007 -0.00027 0.00109 0.00082 1.77751 A76 1.90209 0.00001 0.00003 0.00001 0.00004 1.90213 A77 1.94348 0.00005 -0.00032 0.00050 0.00018 1.94366 A78 1.90583 -0.00000 -0.00144 0.00069 -0.00075 1.90507 A79 1.89129 0.00001 -0.00022 0.00017 -0.00005 1.89124 D1 -0.23779 -0.00000 0.00201 -0.00079 0.00122 -0.23657 D2 -3.04648 0.00003 -0.00175 0.00083 -0.00092 -3.04739 D3 2.97207 -0.00000 0.00085 0.00016 0.00100 2.97307 D4 0.16338 0.00003 -0.00292 0.00178 -0.00113 0.16225 D5 0.34427 -0.00001 -0.00154 -0.00040 -0.00193 0.34233 D6 3.01526 0.00002 0.01003 -0.00246 0.00756 3.02282 D7 -2.86588 -0.00001 -0.00038 -0.00131 -0.00170 -2.86758 D8 -0.19489 0.00002 0.01118 -0.00338 0.00779 -0.18710 D9 3.11022 0.00001 -0.00072 0.00170 0.00098 3.11120 D10 0.02816 0.00000 -0.00227 0.00253 0.00026 0.02842 D11 0.03633 0.00000 -0.00183 0.00260 0.00077 0.03710 D12 -3.04573 0.00000 -0.00338 0.00343 0.00005 -3.04568 D13 -1.10135 0.00002 0.00094 -0.00066 0.00028 -1.10107 D14 2.96934 0.00001 0.00178 -0.00157 0.00021 2.96955 D15 0.81979 -0.00001 0.00248 -0.00195 0.00053 0.82031 D16 1.03846 -0.00001 0.00081 -0.00091 -0.00011 1.03835 D17 -1.17403 -0.00003 0.00164 -0.00182 -0.00018 -1.17421 D18 2.95960 -0.00004 0.00235 -0.00221 0.00014 2.95974 D19 3.09385 -0.00003 0.00140 -0.00145 -0.00005 3.09380 D20 0.88136 -0.00004 0.00224 -0.00236 -0.00012 0.88124 D21 -1.26819 -0.00006 0.00295 -0.00274 0.00020 -1.26799 D22 1.10922 0.00002 -0.00041 0.00025 -0.00017 1.10905 D23 -1.04958 0.00001 -0.00035 0.00037 0.00002 -1.04956 D24 -3.08189 0.00003 -0.00074 0.00073 -0.00001 -3.08191 D25 -1.11520 -0.00001 -0.00007 0.00025 0.00018 -1.11502 D26 1.04169 -0.00002 -0.00002 -0.00022 -0.00024 1.04145 D27 3.09165 0.00001 -0.00023 0.00028 0.00005 3.09170 D28 -0.49009 -0.00008 0.00241 -0.00260 -0.00019 -0.49028 D29 -2.60729 -0.00009 0.00253 -0.00266 -0.00013 -2.60742 D30 1.61444 -0.00006 0.00261 -0.00265 -0.00004 1.61440 D31 1.00657 0.00001 0.00126 0.00117 0.00243 1.00900 D32 3.02645 -0.00000 0.00141 0.00048 0.00188 3.02833 D33 -1.13296 -0.00001 0.00113 0.00079 0.00192 -1.13104 D34 -1.11968 0.00002 0.00115 0.00147 0.00262 -1.11706 D35 0.90020 0.00001 0.00130 0.00078 0.00207 0.90227 D36 3.02398 0.00000 0.00102 0.00109 0.00211 3.02609 D37 3.10562 0.00003 0.00055 0.00177 0.00231 3.10793 D38 -1.15769 0.00001 0.00070 0.00107 0.00177 -1.15592 D39 0.96609 0.00001 0.00042 0.00139 0.00181 0.96789 D40 -2.85418 0.00013 0.01195 0.00516 0.01711 -2.83707 D41 -0.74864 0.00010 0.01216 0.00472 0.01688 -0.73176 D42 1.36652 0.00007 0.01247 0.00433 0.01680 1.38332 D43 1.08080 -0.00003 0.00034 -0.00050 -0.00016 1.08064 D44 -3.05099 -0.00003 -0.00005 -0.00045 -0.00051 -3.05150 D45 -0.98523 -0.00004 0.00045 -0.00114 -0.00069 -0.98592 D46 -1.02344 -0.00001 0.00062 -0.00044 0.00018 -1.02326 D47 1.12795 -0.00001 0.00022 -0.00039 -0.00017 1.12778 D48 -3.08948 -0.00003 0.00073 -0.00107 -0.00035 -3.08983 D49 -3.13132 0.00001 0.00054 -0.00008 0.00047 -3.13085 D50 -0.97993 0.00001 0.00015 -0.00003 0.00012 -0.97981 D51 1.08583 -0.00001 0.00065 -0.00071 -0.00006 1.08577 D52 -1.07404 0.00001 -0.00056 0.00049 -0.00007 -1.07410 D53 3.04436 -0.00001 -0.00074 0.00038 -0.00036 3.04399 D54 1.01692 0.00002 -0.00073 0.00065 -0.00008 1.01683 D55 1.00665 0.00000 0.00002 -0.00023 -0.00021 1.00644 D56 -1.15814 -0.00002 -0.00016 -0.00035 -0.00051 -1.15865 D57 3.09761 0.00001 -0.00015 -0.00008 -0.00023 3.09738 D58 3.11972 -0.00001 -0.00069 0.00002 -0.00066 3.11906 D59 0.95493 -0.00003 -0.00087 -0.00010 -0.00096 0.95397 D60 -1.07251 -0.00000 -0.00086 0.00018 -0.00068 -1.07319 D61 1.06379 0.00002 -0.00055 0.00064 0.00008 1.06387 D62 -3.05935 0.00005 -0.00136 0.00169 0.00033 -3.05902 D63 -0.84266 -0.00001 -0.00110 0.00067 -0.00043 -0.84309 D64 -1.00971 0.00002 -0.00056 0.00079 0.00023 -1.00948 D65 1.15033 0.00004 -0.00137 0.00185 0.00048 1.15082 D66 -2.91616 -0.00001 -0.00111 0.00083 -0.00028 -2.91644 D67 -3.10851 0.00001 -0.00019 0.00043 0.00024 -3.10827 D68 -0.94846 0.00004 -0.00100 0.00149 0.00049 -0.94797 D69 1.26823 -0.00002 -0.00074 0.00047 -0.00027 1.26795 D70 -2.76889 0.00001 0.00069 0.00049 0.00118 -2.76770 D71 0.83192 -0.00000 -0.01022 0.00251 -0.00772 0.82420 D72 -0.70353 0.00004 0.00069 0.00091 0.00160 -0.70193 D73 2.89727 0.00002 -0.01022 0.00293 -0.00730 2.88997 D74 1.41933 0.00003 -0.00011 0.00132 0.00121 1.42054 D75 -1.26305 0.00001 -0.01103 0.00335 -0.00769 -1.27074 D76 -1.12250 0.00001 -0.00064 0.00076 0.00012 -1.12239 D77 0.97914 0.00001 -0.00046 0.00041 -0.00005 0.97909 D78 3.03950 -0.00001 -0.00008 -0.00004 -0.00012 3.03938 D79 3.06101 0.00000 -0.00036 0.00071 0.00035 3.06136 D80 -1.12053 0.00000 -0.00018 0.00037 0.00019 -1.12034 D81 0.93982 -0.00002 0.00020 -0.00009 0.00011 0.93994 D82 0.94915 0.00001 -0.00044 0.00103 0.00059 0.94975 D83 3.05079 0.00001 -0.00026 0.00069 0.00043 3.05122 D84 -1.17204 -0.00001 0.00012 0.00024 0.00036 -1.17168 D85 2.97826 0.00001 0.00351 0.00039 0.00390 2.98216 D86 -1.21003 0.00001 0.00302 0.00060 0.00361 -1.20641 D87 0.90424 0.00002 0.00291 0.00081 0.00373 0.90797 D88 -3.11696 -0.00003 0.00118 -0.00233 -0.00115 -3.11811 D89 1.09124 -0.00003 0.00116 -0.00161 -0.00045 1.09080 D90 -1.05287 -0.00005 0.00178 -0.00289 -0.00111 -1.05399 D91 1.02944 -0.00002 0.00105 -0.00216 -0.00111 1.02833 D92 -1.04554 -0.00002 0.00104 -0.00144 -0.00041 -1.04595 D93 3.09353 -0.00004 0.00165 -0.00272 -0.00107 3.09246 D94 -0.99752 0.00000 0.00070 -0.00154 -0.00085 -0.99837 D95 -3.07251 0.00001 0.00068 -0.00082 -0.00014 -3.07265 D96 1.06656 -0.00002 0.00130 -0.00210 -0.00081 1.06575 D97 -1.02652 -0.00001 0.00007 -0.00011 -0.00003 -1.02655 D98 1.09362 0.00002 -0.00013 0.00044 0.00031 1.09393 D99 -3.12233 -0.00000 -0.00009 0.00011 0.00002 -3.12231 D100 3.10739 0.00002 -0.00118 0.00214 0.00096 3.10835 D101 -1.06506 0.00003 -0.00125 0.00234 0.00109 -1.06397 D102 0.97619 -0.00000 -0.00046 0.00139 0.00093 0.97712 D103 -1.08366 0.00001 -0.00080 0.00122 0.00042 -1.08323 D104 1.02708 0.00002 -0.00087 0.00142 0.00055 1.02764 D105 3.06833 -0.00001 -0.00008 0.00048 0.00039 3.06873 D106 1.06120 0.00005 -0.00137 0.00264 0.00127 1.06247 D107 -3.11125 0.00006 -0.00144 0.00284 0.00140 -3.10984 D108 -1.07000 0.00003 -0.00065 0.00190 0.00124 -1.06875 D109 -3.04673 -0.00002 -0.00215 -0.00089 -0.00303 -3.04976 D110 1.11142 -0.00001 -0.00272 -0.00029 -0.00302 1.10840 D111 -0.95363 -0.00003 -0.00228 -0.00122 -0.00350 -0.95713 D112 1.10620 -0.00001 0.00041 -0.00052 -0.00011 1.10609 D113 -3.02500 -0.00000 0.00026 -0.00037 -0.00010 -3.02510 D114 -0.98548 0.00001 0.00023 -0.00029 -0.00006 -0.98555 D115 -0.98341 -0.00002 0.00013 -0.00032 -0.00019 -0.98360 D116 1.16858 -0.00001 -0.00002 -0.00017 -0.00019 1.16839 D117 -3.07509 0.00000 -0.00006 -0.00009 -0.00015 -3.07524 D118 -3.04240 0.00000 -0.00039 0.00028 -0.00011 -3.04251 D119 -0.89041 0.00001 -0.00054 0.00043 -0.00011 -0.89051 D120 1.14911 0.00002 -0.00057 0.00051 -0.00007 1.14904 D121 -1.05992 -0.00003 0.00033 -0.00055 -0.00022 -1.06015 D122 1.05398 0.00002 -0.00035 0.00042 0.00007 1.05405 D123 -3.13829 0.00000 -0.00007 0.00005 -0.00002 -3.13831 D124 -0.84660 0.00004 0.00106 -0.00070 0.00036 -0.84624 D125 -2.90192 0.00003 0.00222 -0.00145 0.00077 -2.90114 D126 1.21653 -0.00003 0.00218 -0.00174 0.00044 1.21697 D127 -2.97325 0.00005 0.00104 -0.00076 0.00029 -2.97297 D128 1.25461 0.00004 0.00221 -0.00151 0.00070 1.25531 D129 -0.91013 -0.00001 0.00217 -0.00180 0.00037 -0.90976 D130 1.22663 0.00001 0.00125 -0.00108 0.00016 1.22679 D131 -0.82869 0.00001 0.00241 -0.00183 0.00058 -0.82811 D132 -2.99343 -0.00005 0.00237 -0.00213 0.00024 -2.99319 D133 0.50181 -0.00000 -0.00147 0.00123 -0.00024 0.50158 D134 -2.96728 -0.00003 0.00208 -0.00020 0.00188 -2.96540 D135 2.57264 0.00007 -0.00125 0.00174 0.00049 2.57314 D136 -0.89645 0.00004 0.00229 0.00031 0.00260 -0.89384 D137 -1.57773 0.00006 -0.00222 0.00221 -0.00002 -1.57775 D138 1.23636 0.00003 0.00132 0.00078 0.00210 1.23846 D139 -2.38137 0.00003 0.00879 0.00330 0.01210 -2.36927 D140 1.84423 0.00006 0.00862 0.00333 0.01194 1.85617 D141 -0.24382 0.00008 0.00910 0.00325 0.01234 -0.23148 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.015719 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-5.395963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.670094 -0.816050 -2.142523 2 6 0 -4.997585 -3.526480 1.417515 3 6 0 -3.871909 -6.693645 0.617551 4 6 0 -5.212939 -2.833801 -0.924126 5 6 0 -6.103085 -4.055452 -1.163344 6 6 0 -5.721202 -5.132846 -0.132395 7 6 0 -4.268776 -5.603237 -0.366747 8 6 0 -3.405233 -4.344271 -0.134792 9 6 0 -3.760120 -3.253034 -1.149088 10 6 0 -2.826294 -2.058267 -1.063200 11 6 0 -5.428449 -2.333339 0.537831 12 7 0 -3.374107 -0.984514 -1.893399 13 7 0 -5.542859 -1.777160 -1.864757 14 7 0 -5.081644 0.299498 -2.748232 15 8 0 -5.823257 -4.645372 1.199601 16 8 0 -3.637323 -3.884255 1.181604 17 8 0 -5.091664 -3.166888 2.726760 18 8 0 -7.452614 -3.651294 -1.075271 19 8 0 -4.076581 -6.167672 -1.649187 20 8 0 -1.570111 -2.406241 -1.575350 21 8 0 -4.793644 -1.205014 0.883805 22 8 0 -4.767102 -7.782423 0.494643 23 1 0 -3.884049 -6.286800 1.626827 24 1 0 -2.849624 -7.001342 0.372034 25 1 0 -5.920354 -4.447222 -2.170206 26 1 0 -6.404415 -5.976521 -0.206494 27 1 0 -2.346207 -4.591229 -0.205762 28 1 0 -3.641312 -3.642200 -2.164937 29 1 0 -2.773186 -1.704061 -0.034984 30 1 0 -6.527070 -2.284260 0.669367 31 1 0 -2.766624 -0.197520 -2.044088 32 1 0 -6.524179 -1.574875 -1.969603 33 1 0 -6.049020 0.439297 -2.970494 34 1 0 -4.429632 1.002278 -3.040752 35 1 0 -8.013015 -4.372244 -1.362814 36 1 0 -4.225281 -5.523132 -2.339131 37 1 0 -0.889940 -2.071067 -0.992711 38 1 0 -4.688284 -8.326614 1.276205 39 1 0 -4.949186 -2.203736 2.680428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486374 0.000000 3 C 6.542265 3.455144 0.000000 4 C 2.418778 2.451421 4.367325 0.000000 5 C 3.675048 2.857057 3.887132 1.530365 0.000000 6 C 4.876491 2.346540 2.533455 2.484105 1.539308 7 C 5.121679 2.833315 1.521623 2.978572 2.528813 8 C 4.251965 2.369394 2.510650 2.484425 2.901679 9 C 2.784575 2.862437 3.869278 1.528740 2.476602 10 C 2.471364 3.608893 5.040334 2.513338 3.838768 11 C 3.171997 1.543721 4.630491 1.560201 2.512927 12 N 1.330424 4.478775 6.256744 2.782203 4.172644 13 N 1.327631 3.759090 5.755498 1.452627 2.448764 14 N 1.334430 5.656733 7.854680 3.627969 4.745608 15 O 5.211841 1.407529 2.888245 2.857358 2.451493 16 O 4.640077 1.426174 2.875041 2.831981 3.407062 17 O 5.423475 1.360985 4.286558 3.668055 4.116482 18 O 4.113398 3.500961 4.994296 2.388992 1.411498 19 O 5.406986 4.150760 2.335945 3.596070 2.967194 20 O 3.529914 4.686124 5.337501 3.725197 4.841229 21 O 3.053722 2.390742 5.571854 2.469285 3.745724 22 O 7.449457 4.360948 1.414891 5.167257 4.292329 23 H 6.689915 2.983812 1.088260 4.494053 4.205721 24 H 6.920618 4.216804 1.095456 4.963234 4.649803 25 H 3.840485 3.817200 4.124819 2.157841 1.095740 26 H 5.778108 3.258723 2.758061 3.436757 2.167226 27 H 4.837714 3.286111 2.725025 3.438423 3.913841 28 H 3.007660 3.832340 4.136028 2.159428 2.689664 29 H 2.971287 3.221633 5.150626 2.831833 4.229712 30 H 3.675694 2.107644 5.147353 2.137325 2.583740 31 H 2.003863 5.295457 7.106731 3.766796 5.176033 32 H 2.010807 4.196644 6.318996 2.096966 2.642089 33 H 2.040311 6.007290 8.276035 3.949662 4.844738 34 H 2.042291 6.380311 8.539406 4.450750 5.648516 35 H 4.942629 4.187884 5.143881 3.224854 1.946273 36 H 4.732139 4.323825 3.199522 3.195342 2.657576 37 H 4.145685 4.979977 5.731781 4.390306 5.580661 38 H 8.252066 4.812163 1.940845 5.940346 5.118191 39 H 5.026372 1.829465 5.057200 3.668700 4.419832 6 7 8 9 10 6 C 0.000000 7 C 1.544581 0.000000 8 C 2.446541 1.544183 0.000000 9 C 2.900551 2.528683 1.531516 0.000000 10 C 4.324341 3.890066 2.534350 1.518841 0.000000 11 C 2.893466 3.585434 2.930815 2.544574 3.067601 12 N 5.081205 4.946079 3.792313 2.418510 1.463651 13 N 3.780676 4.301882 3.761952 2.422508 2.846268 14 N 6.063167 6.416736 5.586145 4.113900 3.672191 15 O 1.422061 2.405694 2.778147 3.422203 4.560172 16 O 2.761905 2.398129 1.413640 2.417776 3.005186 17 O 3.526482 4.022776 3.524027 4.099101 4.552444 18 O 2.466131 3.801172 4.212601 3.714642 4.892925 19 O 2.465016 1.414277 2.463512 2.974115 4.335183 20 O 5.171851 4.354801 3.032959 2.386399 1.400493 21 O 4.161837 4.602579 3.580525 3.065161 2.896435 22 O 2.885090 2.395658 3.751235 4.922523 6.241761 23 H 2.793134 2.142338 2.665705 4.113976 5.122069 24 H 3.462902 2.124733 2.761449 4.146400 5.147275 25 H 2.159263 2.704912 3.237181 2.671212 4.062731 26 H 1.088145 2.173931 3.415328 3.911285 5.374906 27 H 3.418964 2.178611 1.089753 2.163280 2.716907 28 H 3.267903 2.733654 2.161047 1.094309 2.094498 29 H 4.522925 4.189323 2.716645 2.148159 1.088812 30 H 3.067032 4.145966 3.825727 3.449828 4.092507 31 H 6.061480 5.855912 4.609640 3.335301 2.104301 32 H 4.084025 4.887094 4.556743 3.336088 3.837914 33 H 6.261873 6.816230 6.157381 4.710615 4.501284 34 H 6.911326 7.128043 6.170866 4.704712 3.980997 35 H 2.710140 4.065320 4.768698 4.402888 5.687384 36 H 2.694399 1.974489 2.630836 2.604980 3.948475 37 H 5.784092 4.927939 3.497168 3.107964 1.937679 38 H 3.640223 3.208124 4.415448 5.699539 6.944926 39 H 4.133722 4.615716 3.858905 4.144888 4.306110 11 12 13 14 15 11 C 0.000000 12 N 3.456954 0.000000 13 N 2.468776 2.309241 0.000000 14 N 4.224963 2.301111 2.303422 0.000000 15 O 2.437070 5.382087 4.206608 6.370801 0.000000 16 O 2.455181 4.234787 4.165481 5.918907 2.314720 17 O 2.366356 5.390606 4.818397 6.480083 2.247967 18 O 2.904539 4.941180 2.789772 4.901943 2.969519 19 O 4.616569 5.236243 4.633902 6.636440 3.672039 20 O 4.399730 2.318807 4.032646 4.585580 5.550073 21 O 1.340072 3.126750 2.905730 3.941851 3.604982 22 O 5.489241 7.338580 6.498597 8.713933 3.384305 23 H 4.381887 6.384847 5.939668 7.997168 2.576302 24 H 5.335549 6.450542 6.288787 8.247439 3.883035 25 H 3.470438 4.307011 2.713859 4.854781 3.377024 26 H 3.844386 6.078531 4.596384 6.899171 2.021585 27 H 3.892456 4.112553 4.570540 6.153534 3.750713 28 H 3.494557 2.684851 2.680366 4.236953 4.133685 29 H 2.788284 2.081480 3.320317 4.087168 4.413439 30 H 1.107556 4.265946 2.765431 4.521620 2.520189 31 H 4.279409 1.005536 3.199204 2.470256 6.296659 32 H 2.839563 3.205821 1.007422 2.490069 4.468008 33 H 4.514528 3.215981 2.528149 1.002377 6.579858 34 H 4.993018 2.525450 3.216755 1.002291 7.198523 35 H 3.801259 5.768683 3.617745 5.686606 3.381659 36 H 4.460864 4.639206 3.999169 5.899470 3.980780 37 H 4.796812 2.857083 4.743048 5.125604 5.980877 38 H 6.083780 8.104312 7.313774 9.526837 3.852995 39 H 2.199366 4.988715 4.603599 5.979471 2.986374 16 17 18 19 20 16 O 0.000000 17 O 2.239918 0.000000 18 O 4.438941 4.501575 0.000000 19 O 3.663376 5.402224 4.249605 0.000000 20 O 3.749491 5.611424 6.033579 4.520642 0.000000 21 O 2.933274 2.708182 4.110035 5.617669 4.228659 22 O 4.116313 5.137203 5.171348 2.771327 6.588548 23 H 2.455875 3.521652 5.194409 3.283829 5.537778 24 H 3.315435 5.027377 5.874099 2.507143 5.152127 25 H 4.094361 5.128963 2.044554 2.575056 4.841908 26 H 3.736468 4.268645 2.694472 2.745308 6.163697 27 H 2.022765 4.262156 5.264495 2.750062 2.693004 28 H 3.355285 5.124270 3.964022 2.614090 2.482958 29 H 2.641981 3.891328 5.174065 4.922227 2.076819 30 H 3.342605 2.659378 2.401911 5.144073 5.442893 31 H 4.975462 6.081444 5.901327 6.124921 2.555349 32 H 4.857703 5.161631 2.444040 5.214133 5.038789 33 H 6.461370 6.810273 4.721745 7.020571 5.486725 34 H 6.506477 7.147337 5.887041 7.312269 4.684258 35 H 5.085163 5.168346 0.957340 4.336022 6.739537 36 H 3.927746 5.653827 3.939137 0.955806 4.165129 37 H 3.945048 5.717497 6.750749 5.231426 0.956265 38 H 4.565964 5.374904 5.918579 3.686886 7.273595 39 H 2.606070 0.974735 4.740026 5.934627 5.437904 21 22 23 24 25 21 O 0.000000 22 O 6.588966 0.000000 23 H 5.215745 2.073286 0.000000 24 H 6.135026 2.074089 1.776264 0.000000 25 H 4.594385 4.422101 4.684874 4.734544 0.000000 26 H 5.152729 2.536468 3.132025 3.744529 2.535593 27 H 4.317819 4.066327 2.932286 2.529016 4.080969 28 H 4.069713 5.047992 4.629288 4.283320 2.417048 29 H 2.274966 6.418933 4.999713 5.313445 4.689219 30 H 2.053174 5.775622 4.891075 5.988563 3.620730 31 H 3.700866 8.244867 7.197471 7.220564 5.293570 32 H 3.357601 6.906047 6.488977 6.959322 2.941976 33 H 4.374397 9.013722 8.429878 8.761949 4.953290 34 H 4.517387 9.475435 8.672635 8.843160 5.716393 35 H 5.044105 5.061168 5.445350 6.048345 2.244267 36 H 5.418164 3.664456 4.053202 3.380525 2.014794 37 H 4.417042 7.061459 5.796471 5.478184 5.686623 38 H 7.133181 0.955612 2.220489 2.440193 5.333425 39 H 2.061430 5.994377 4.349252 5.723100 5.431855 26 27 28 29 30 26 H 0.000000 27 H 4.288132 0.000000 28 H 4.113306 2.533045 0.000000 29 H 5.609737 2.923563 3.007777 0.000000 30 H 3.796705 4.854645 4.266718 3.863209 0.000000 31 H 7.071572 4.781305 3.556052 2.511217 5.085104 32 H 4.743140 5.446556 3.552873 4.222486 2.732655 33 H 6.994907 6.830868 4.806724 4.893086 4.571093 34 H 7.786938 6.607961 4.791625 4.370666 5.381966 35 H 2.549191 5.787870 4.504237 6.028113 3.270699 36 H 3.082584 2.991759 1.977188 4.690733 4.983933 37 H 6.802951 3.015165 3.378257 2.144423 5.880918 38 H 3.265951 4.651306 5.906043 7.017480 6.345031 39 H 4.968492 4.561328 5.220849 3.515411 2.557453 31 32 33 34 35 31 H 0.000000 32 H 4.002733 0.000000 33 H 3.469566 2.298793 0.000000 34 H 2.280011 3.489441 1.715896 0.000000 35 H 6.739219 3.226468 5.439930 6.673949 0.000000 36 H 5.529636 4.583690 6.266994 6.566202 4.077336 37 H 2.852633 5.739789 6.068745 5.115598 7.494704 38 H 8.988843 7.713090 9.835001 10.282569 5.801319 39 H 5.577592 4.949632 6.334681 6.578781 5.516999 36 37 38 39 36 H 0.000000 37 H 4.985389 0.000000 38 H 4.598318 7.662067 0.000000 39 H 6.061221 5.476041 6.287252 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.110900 0.024334 0.629745 2 6 0 0.788536 0.993129 -1.366098 3 6 0 3.304544 -1.018202 -0.116190 4 6 0 -0.744740 0.504194 0.483084 5 6 0 0.347126 0.954226 1.456386 6 6 0 1.710944 0.737425 0.776337 7 6 0 1.948026 -0.768220 0.526229 8 6 0 0.820965 -1.188430 -0.442098 9 6 0 -0.550997 -0.987072 0.208069 10 6 0 -1.681050 -1.537580 -0.644457 11 6 0 -0.619115 1.334230 -0.832015 12 7 0 -2.951463 -1.099248 -0.064639 13 7 0 -2.058005 0.701589 1.071722 14 7 0 -4.341904 0.428743 0.948783 15 8 0 1.789761 1.415160 -0.471349 16 8 0 0.928176 -0.404457 -1.613538 17 8 0 0.975334 1.627057 -2.555855 18 8 0 0.106515 2.299468 1.809599 19 8 0 1.952765 -1.527073 1.719670 20 8 0 -1.650652 -2.937483 -0.617494 21 8 0 -1.565493 1.133230 -1.759247 22 8 0 4.320101 -0.492419 0.716944 23 1 0 3.325210 -0.555456 -1.100948 24 1 0 3.418541 -2.101588 -0.231534 25 1 0 0.301406 0.340991 2.363303 26 1 0 2.505375 1.142930 1.399639 27 1 0 0.944602 -2.229149 -0.740724 28 1 0 -0.598057 -1.544975 1.148304 29 1 0 -1.609319 -1.138929 -1.655122 30 1 0 -0.534640 2.388546 -0.503442 31 1 0 -3.776064 -1.529143 -0.447165 32 1 0 -2.214684 1.598970 1.501907 33 1 0 -4.487966 1.257557 1.493297 34 1 0 -5.147632 -0.111027 0.695726 35 1 0 0.696327 2.544475 2.522756 36 1 0 1.102668 -1.495904 2.155478 37 1 0 -1.779781 -3.271238 -1.504273 38 1 0 5.118746 -0.405107 0.199511 39 1 0 0.062792 1.695386 -2.891573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4893903 0.2583231 0.2451105 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.6191352949 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.5802808581 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53513 LenP2D= 111254. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.10D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000280 0.000023 0.000017 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= 17612787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 2401 2112. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2415 2136. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1195.57258188 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53513 LenP2D= 111254. 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 -0.000315490 -0.000393350 0.000096519 2 6 -0.000045192 -0.000002404 0.000013781 3 6 -0.000152277 -0.000056631 -0.000019915 4 6 -0.000086939 0.000007827 -0.000211724 5 6 -0.000056389 0.000026049 0.000075038 6 6 0.000071853 -0.000025374 -0.000011444 7 6 -0.000014761 0.000082459 0.000085538 8 6 -0.000082270 0.000008101 -0.000139147 9 6 0.000043594 -0.000022608 0.000069969 10 6 0.000429518 -0.000336146 -0.000052337 11 6 0.000026297 0.000203470 0.000225473 12 7 0.000062188 0.000151218 -0.000208985 13 7 0.000312538 0.000119694 -0.000095589 14 7 -0.000045003 0.000277404 -0.000192337 15 8 -0.000020007 0.000032486 0.000059323 16 8 0.000048662 -0.000008246 0.000063832 17 8 -0.000140706 -0.000371811 0.000007433 18 8 0.000011673 -0.000009242 -0.000036287 19 8 0.000056239 0.000041298 -0.000000163 20 8 -0.000293905 0.000238409 0.000102526 21 8 -0.000050546 -0.000013715 -0.000029664 22 8 0.000190159 -0.000071761 -0.000055519 23 1 0.000060065 -0.000033553 0.000025773 24 1 0.000030364 -0.000000306 -0.000000136 25 1 0.000017819 0.000006924 -0.000028934 26 1 -0.000026241 -0.000002021 0.000013410 27 1 0.000037977 -0.000010551 0.000008773 28 1 -0.000044411 -0.000030337 -0.000066727 29 1 -0.000051576 0.000092712 0.000048003 30 1 -0.000059891 -0.000031986 -0.000061512 31 1 0.000061019 0.000035954 0.000057298 32 1 -0.000042938 0.000028192 0.000129089 33 1 0.000025496 -0.000097234 0.000067044 34 1 0.000049777 -0.000103676 0.000043681 35 1 -0.000001669 0.000005933 0.000012443 36 1 -0.000041301 -0.000018514 -0.000012591 37 1 0.000008922 -0.000083954 0.000016529 38 1 -0.000128488 0.000097216 0.000061604 39 1 0.000155838 0.000268075 -0.000060070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429518 RMS 0.000121342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342958 RMS 0.000048810 Search for a local minimum. Step number 17 out of a maximum of 234 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 12 13 14 15 16 17 DE= -6.97D-06 DEPred=-5.40D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.0454D+00 1.2656D-01 Trust test= 1.29D+00 RLast= 4.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00405 0.00512 0.00768 0.00807 Eigenvalues --- 0.00893 0.01004 0.01030 0.01196 0.01273 Eigenvalues --- 0.01451 0.01616 0.01658 0.01957 0.02201 Eigenvalues --- 0.02555 0.02983 0.03198 0.03468 0.03679 Eigenvalues --- 0.04316 0.04384 0.04661 0.04857 0.05057 Eigenvalues --- 0.05148 0.05301 0.05356 0.05522 0.05739 Eigenvalues --- 0.05968 0.06022 0.06130 0.06177 0.06305 Eigenvalues --- 0.06591 0.06631 0.06857 0.07016 0.07408 Eigenvalues --- 0.07593 0.07787 0.08478 0.08755 0.09317 Eigenvalues --- 0.10064 0.10424 0.10939 0.11113 0.11439 Eigenvalues --- 0.12620 0.13265 0.13687 0.13881 0.14480 Eigenvalues --- 0.15299 0.15755 0.15968 0.16008 0.16018 Eigenvalues --- 0.16160 0.16297 0.16449 0.16941 0.18938 Eigenvalues --- 0.19207 0.21187 0.22102 0.23162 0.24332 Eigenvalues --- 0.25326 0.25544 0.25953 0.26685 0.27173 Eigenvalues --- 0.28540 0.30231 0.30758 0.31683 0.32186 Eigenvalues --- 0.33107 0.34550 0.35417 0.36610 0.37079 Eigenvalues --- 0.37206 0.37229 0.37234 0.37239 0.37277 Eigenvalues --- 0.37308 0.37577 0.38054 0.39762 0.40649 Eigenvalues --- 0.40806 0.42218 0.45246 0.47501 0.47703 Eigenvalues --- 0.48022 0.48099 0.49724 0.54286 0.55406 Eigenvalues --- 0.55472 0.55503 0.55757 0.56886 0.61150 Eigenvalues --- 0.64216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-1.17772911D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12757 -0.47966 -0.73621 0.01241 0.03670 RFO-DIIS coefs: 0.03918 Iteration 1 RMS(Cart)= 0.00300485 RMS(Int)= 0.00003991 Iteration 2 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51414 0.00011 0.00015 -0.00005 0.00010 2.51424 R2 2.50886 -0.00027 -0.00029 -0.00029 -0.00058 2.50828 R3 2.52171 0.00010 -0.00016 0.00032 0.00016 2.52187 R4 2.91721 0.00010 -0.00173 0.00086 -0.00087 2.91634 R5 2.65984 -0.00004 0.00029 -0.00009 0.00020 2.66005 R6 2.69508 0.00005 -0.00004 0.00007 0.00004 2.69512 R7 2.57189 -0.00008 0.00044 -0.00039 0.00004 2.57193 R8 2.87545 0.00005 -0.00024 0.00031 0.00007 2.87552 R9 2.67376 -0.00006 0.00067 -0.00032 0.00035 2.67410 R10 2.05651 0.00001 -0.00024 0.00003 -0.00021 2.05631 R11 2.07011 0.00003 -0.00005 0.00004 -0.00002 2.07010 R12 2.89197 -0.00001 -0.00038 0.00017 -0.00021 2.89176 R13 2.88890 0.00004 0.00104 -0.00032 0.00072 2.88962 R14 2.94835 0.00017 0.00015 0.00040 0.00055 2.94890 R15 2.74507 -0.00010 0.00004 -0.00044 -0.00040 2.74466 R16 2.90887 0.00002 0.00022 -0.00002 0.00020 2.90907 R17 2.66735 -0.00001 -0.00013 0.00016 0.00003 2.66737 R18 2.07065 0.00003 0.00009 0.00001 0.00010 2.07075 R19 2.91883 0.00001 -0.00081 0.00047 -0.00034 2.91849 R20 2.68731 0.00001 -0.00015 0.00006 -0.00010 2.68721 R21 2.05630 0.00002 0.00016 -0.00005 0.00011 2.05641 R22 2.91808 -0.00004 0.00036 -0.00028 0.00008 2.91817 R23 2.67260 0.00001 -0.00045 0.00016 -0.00029 2.67230 R24 2.89415 -0.00003 -0.00046 0.00011 -0.00035 2.89380 R25 2.67139 0.00006 -0.00009 0.00009 0.00001 2.67140 R26 2.05933 0.00004 0.00005 0.00003 0.00009 2.05942 R27 2.87019 0.00006 0.00027 0.00001 0.00028 2.87047 R28 2.06794 0.00007 -0.00016 0.00015 -0.00002 2.06793 R29 2.76590 0.00015 0.00027 -0.00030 -0.00003 2.76587 R30 2.64655 -0.00034 0.00131 -0.00094 0.00037 2.64692 R31 2.05756 0.00007 0.00042 -0.00010 0.00032 2.05788 R32 2.53237 -0.00005 0.00007 0.00014 0.00021 2.53258 R33 2.09298 0.00005 -0.00032 0.00019 -0.00013 2.09285 R34 1.90019 0.00006 -0.00001 0.00002 0.00001 1.90020 R35 1.90375 0.00004 -0.00049 0.00018 -0.00031 1.90344 R36 1.89422 -0.00005 0.00013 -0.00017 -0.00004 1.89418 R37 1.89406 -0.00006 0.00032 -0.00025 0.00007 1.89412 R38 1.84198 0.00029 -0.00141 0.00089 -0.00051 1.84147 R39 1.80911 -0.00001 0.00003 -0.00000 0.00002 1.80914 R40 1.80621 0.00001 -0.00007 0.00006 -0.00001 1.80621 R41 1.80708 -0.00001 0.00008 -0.00007 0.00001 1.80709 R42 1.80584 -0.00002 -0.00011 0.00001 -0.00010 1.80575 A1 2.10543 0.00006 -0.00043 0.00039 -0.00004 2.10539 A2 2.08435 -0.00008 0.00067 -0.00069 -0.00002 2.08433 A3 2.09140 0.00002 -0.00022 0.00032 0.00010 2.09150 A4 1.94169 0.00002 -0.00050 0.00030 -0.00020 1.94150 A5 1.94533 0.00000 0.00016 0.00006 0.00022 1.94555 A6 1.90147 0.00004 0.00001 0.00037 0.00038 1.90185 A7 1.91184 -0.00000 -0.00065 0.00038 -0.00027 1.91157 A8 1.89486 -0.00004 0.00091 -0.00086 0.00005 1.89491 A9 1.86642 -0.00002 0.00013 -0.00031 -0.00018 1.86624 A10 1.90734 0.00000 0.00061 0.00001 0.00063 1.90797 A11 1.90616 0.00000 -0.00047 0.00025 -0.00022 1.90594 A12 1.87518 0.00003 0.00031 0.00009 0.00040 1.87558 A13 1.94034 0.00000 -0.00029 0.00005 -0.00024 1.94010 A14 1.93352 -0.00001 -0.00063 0.00002 -0.00061 1.93291 A15 1.89999 -0.00003 0.00048 -0.00043 0.00005 1.90004 A16 1.88689 -0.00000 -0.00009 -0.00007 -0.00016 1.88673 A17 1.89884 -0.00001 0.00027 -0.00009 0.00018 1.89902 A18 1.92553 0.00001 0.00061 -0.00023 0.00038 1.92591 A19 1.93598 0.00002 -0.00074 0.00045 -0.00030 1.93569 A20 1.89656 -0.00001 0.00099 -0.00059 0.00040 1.89696 A21 1.91991 0.00000 -0.00102 0.00052 -0.00050 1.91941 A22 1.88571 0.00001 -0.00020 0.00008 -0.00012 1.88559 A23 1.89420 0.00001 -0.00001 0.00021 0.00020 1.89439 A24 1.90927 -0.00002 0.00048 -0.00044 0.00004 1.90931 A25 1.97775 0.00001 -0.00062 0.00049 -0.00013 1.97762 A26 1.90054 -0.00000 0.00046 -0.00027 0.00018 1.90073 A27 1.89563 -0.00000 -0.00007 -0.00009 -0.00016 1.89547 A28 1.92285 -0.00001 0.00001 0.00001 0.00002 1.92287 A29 1.94937 0.00001 -0.00005 -0.00005 -0.00010 1.94927 A30 1.91909 -0.00000 0.00008 -0.00012 -0.00004 1.91906 A31 1.89019 0.00000 0.00012 0.00004 0.00016 1.89035 A32 1.92192 0.00001 -0.00013 0.00014 0.00001 1.92193 A33 1.85929 -0.00001 -0.00004 -0.00001 -0.00005 1.85923 A34 1.94480 -0.00001 0.00009 0.00005 0.00013 1.94494 A35 1.91902 0.00002 -0.00023 0.00023 0.00001 1.91902 A36 1.83914 0.00001 -0.00005 0.00013 0.00008 1.83921 A37 1.82841 0.00002 -0.00023 0.00012 -0.00012 1.82829 A38 1.96808 0.00000 0.00031 -0.00015 0.00016 1.96823 A39 1.96665 -0.00003 0.00011 -0.00036 -0.00026 1.96639 A40 1.93034 0.00001 0.00003 -0.00009 -0.00006 1.93028 A41 1.88954 -0.00003 0.00058 -0.00041 0.00017 1.88972 A42 1.92721 -0.00000 -0.00012 -0.00005 -0.00017 1.92704 A43 1.92497 0.00004 -0.00032 0.00050 0.00019 1.92516 A44 1.92147 -0.00001 -0.00021 0.00012 -0.00009 1.92137 A45 1.86914 -0.00000 0.00005 -0.00007 -0.00002 1.86912 A46 1.89458 -0.00000 -0.00004 -0.00004 -0.00008 1.89450 A47 1.93933 -0.00000 -0.00072 0.00032 -0.00039 1.93894 A48 1.91485 -0.00001 -0.00011 -0.00013 -0.00024 1.91461 A49 1.96121 0.00001 0.00059 -0.00008 0.00051 1.96172 A50 1.91373 -0.00000 0.00001 -0.00011 -0.00010 1.91362 A51 1.83951 0.00001 0.00027 0.00004 0.00031 1.83982 A52 1.89114 -0.00004 -0.00002 -0.00018 -0.00018 1.89095 A53 1.91277 0.00007 0.00153 0.00013 0.00166 1.91443 A54 1.91696 -0.00000 -0.00069 0.00039 -0.00029 1.91667 A55 1.88658 -0.00003 -0.00126 -0.00009 -0.00135 1.88523 A56 1.89151 -0.00000 -0.00001 -0.00008 -0.00008 1.89143 A57 1.96321 0.00001 0.00039 -0.00019 0.00020 1.96341 A58 1.82089 -0.00005 0.00079 -0.00058 0.00021 1.82109 A59 1.95135 0.00004 -0.00028 0.00054 0.00026 1.95162 A60 1.81670 0.00002 0.00055 -0.00011 0.00044 1.81713 A61 2.03372 0.00001 -0.00050 0.00013 -0.00037 2.03335 A62 1.83642 -0.00003 0.00027 -0.00056 -0.00029 1.83613 A63 1.98441 0.00000 -0.00060 0.00044 -0.00016 1.98424 A64 2.16965 -0.00010 0.00050 -0.00058 -0.00005 2.16960 A65 2.05030 0.00008 -0.00017 0.00039 0.00024 2.05053 A66 2.01868 0.00000 -0.00012 -0.00002 -0.00012 2.01856 A67 2.10919 0.00008 0.00054 0.00035 0.00090 2.11009 A68 2.06374 0.00001 0.00043 0.00019 0.00064 2.06437 A69 2.02048 -0.00010 0.00360 -0.00162 0.00202 2.02250 A70 2.11166 -0.00007 0.00133 -0.00088 0.00045 2.11211 A71 2.11532 -0.00006 -0.00073 0.00015 -0.00058 2.11474 A72 2.05477 0.00014 -0.00065 0.00086 0.00021 2.05498 A73 1.95564 -0.00000 0.00076 -0.00047 0.00029 1.95593 A74 1.97389 -0.00001 0.00015 -0.00018 -0.00003 1.97386 A75 1.77751 -0.00011 0.00185 -0.00169 0.00017 1.77768 A76 1.90213 0.00001 -0.00014 0.00023 0.00009 1.90222 A77 1.94366 0.00002 -0.00011 0.00024 0.00013 1.94379 A78 1.90507 0.00005 -0.00144 0.00067 -0.00077 1.90431 A79 1.89124 0.00001 -0.00019 0.00014 -0.00005 1.89119 D1 -0.23657 0.00001 0.00031 0.00012 0.00042 -0.23615 D2 -3.04739 0.00005 -0.00070 0.00090 0.00019 -3.04720 D3 2.97307 -0.00000 -0.00007 -0.00026 -0.00034 2.97273 D4 0.16225 0.00004 -0.00108 0.00052 -0.00057 0.16168 D5 0.34233 -0.00001 -0.00233 -0.00044 -0.00278 0.33956 D6 3.02282 -0.00005 0.00990 -0.00345 0.00643 3.02924 D7 -2.86758 0.00000 -0.00192 -0.00010 -0.00202 -2.86960 D8 -0.18710 -0.00004 0.01031 -0.00311 0.00719 -0.17991 D9 3.11120 0.00002 -0.00115 0.00328 0.00214 3.11334 D10 0.02842 0.00002 -0.00025 0.00072 0.00047 0.02889 D11 0.03710 0.00000 -0.00151 0.00290 0.00139 0.03848 D12 -3.04568 -0.00000 -0.00062 0.00034 -0.00028 -3.04596 D13 -1.10107 -0.00001 0.00068 -0.00038 0.00029 -1.10078 D14 2.96955 -0.00001 0.00093 -0.00048 0.00045 2.96999 D15 0.82031 -0.00005 0.00146 -0.00125 0.00021 0.82053 D16 1.03835 0.00001 -0.00040 0.00036 -0.00004 1.03831 D17 -1.17421 0.00001 -0.00015 0.00027 0.00011 -1.17410 D18 2.95974 -0.00003 0.00038 -0.00050 -0.00012 2.95962 D19 3.09380 0.00000 -0.00014 0.00025 0.00011 3.09391 D20 0.88124 0.00000 0.00011 0.00015 0.00026 0.88150 D21 -1.26799 -0.00004 0.00064 -0.00061 0.00003 -1.26796 D22 1.10905 0.00002 -0.00040 0.00052 0.00013 1.10918 D23 -1.04956 0.00001 0.00020 -0.00003 0.00018 -1.04939 D24 -3.08191 0.00005 -0.00011 0.00062 0.00051 -3.08139 D25 -1.11502 -0.00001 0.00034 -0.00016 0.00019 -1.11483 D26 1.04145 0.00002 -0.00065 0.00054 -0.00011 1.04134 D27 3.09170 -0.00004 0.00016 -0.00046 -0.00029 3.09140 D28 -0.49028 -0.00006 -0.00305 -0.00008 -0.00313 -0.49341 D29 -2.60742 -0.00008 -0.00299 -0.00015 -0.00315 -2.61056 D30 1.61440 -0.00005 -0.00278 0.00002 -0.00276 1.61164 D31 1.00900 -0.00001 0.00480 -0.00156 0.00325 1.01224 D32 3.02833 0.00002 0.00443 -0.00125 0.00319 3.03151 D33 -1.13104 -0.00000 0.00441 -0.00148 0.00293 -1.12811 D34 -1.11706 -0.00001 0.00507 -0.00179 0.00328 -1.11378 D35 0.90227 0.00001 0.00470 -0.00148 0.00322 0.90549 D36 3.02609 -0.00001 0.00467 -0.00171 0.00296 3.02905 D37 3.10793 0.00000 0.00458 -0.00147 0.00311 3.11104 D38 -1.15592 0.00002 0.00421 -0.00115 0.00305 -1.15287 D39 0.96789 0.00001 0.00418 -0.00139 0.00279 0.97069 D40 -2.83707 0.00010 0.02418 0.00273 0.02690 -2.81017 D41 -0.73176 0.00011 0.02382 0.00308 0.02689 -0.70487 D42 1.38332 0.00007 0.02379 0.00259 0.02638 1.40970 D43 1.08064 -0.00001 -0.00006 0.00007 0.00001 1.08065 D44 -3.05150 0.00001 -0.00094 0.00083 -0.00011 -3.05160 D45 -0.98592 0.00000 -0.00076 0.00060 -0.00016 -0.98609 D46 -1.02326 -0.00002 0.00073 -0.00038 0.00035 -1.02291 D47 1.12778 0.00000 -0.00015 0.00039 0.00024 1.12802 D48 -3.08983 -0.00001 0.00003 0.00015 0.00018 -3.08965 D49 -3.13085 -0.00002 0.00144 -0.00082 0.00061 -3.13024 D50 -0.97981 0.00000 0.00056 -0.00006 0.00050 -0.97931 D51 1.08577 -0.00001 0.00074 -0.00029 0.00044 1.08621 D52 -1.07410 0.00001 0.00023 -0.00037 -0.00013 -1.07424 D53 3.04399 0.00000 -0.00000 -0.00045 -0.00045 3.04354 D54 1.01683 -0.00000 0.00016 -0.00061 -0.00045 1.01638 D55 1.00644 -0.00000 0.00007 -0.00025 -0.00018 1.00626 D56 -1.15865 -0.00001 -0.00017 -0.00033 -0.00050 -1.15915 D57 3.09738 -0.00001 -0.00001 -0.00049 -0.00050 3.09688 D58 3.11906 0.00001 -0.00101 0.00029 -0.00073 3.11833 D59 0.95397 -0.00000 -0.00125 0.00021 -0.00104 0.95293 D60 -1.07319 -0.00001 -0.00109 0.00005 -0.00104 -1.07423 D61 1.06387 -0.00001 -0.00003 -0.00006 -0.00009 1.06378 D62 -3.05902 0.00002 -0.00010 0.00027 0.00017 -3.05885 D63 -0.84309 0.00000 -0.00103 0.00048 -0.00055 -0.84364 D64 -1.00948 -0.00000 0.00036 -0.00020 0.00016 -1.00932 D65 1.15082 0.00002 0.00029 0.00014 0.00043 1.15124 D66 -2.91644 0.00000 -0.00064 0.00035 -0.00029 -2.91674 D67 -3.10827 -0.00000 0.00026 -0.00008 0.00018 -3.10809 D68 -0.94797 0.00002 0.00019 0.00025 0.00044 -0.94753 D69 1.26795 0.00000 -0.00074 0.00046 -0.00028 1.26768 D70 -2.76770 0.00001 0.00146 0.00108 0.00254 -2.76516 D71 0.82420 0.00003 -0.00968 0.00357 -0.00612 0.81808 D72 -0.70193 0.00001 0.00231 0.00050 0.00281 -0.69912 D73 2.88997 0.00003 -0.00883 0.00300 -0.00585 2.88412 D74 1.42054 0.00002 0.00139 0.00100 0.00239 1.42293 D75 -1.27074 0.00004 -0.00976 0.00350 -0.00627 -1.27701 D76 -1.12239 0.00001 -0.00075 0.00044 -0.00030 -1.12269 D77 0.97909 0.00002 -0.00062 0.00047 -0.00015 0.97894 D78 3.03938 0.00001 -0.00065 0.00034 -0.00031 3.03907 D79 3.06136 -0.00001 -0.00021 -0.00018 -0.00038 3.06098 D80 -1.12034 0.00000 -0.00008 -0.00015 -0.00024 -1.12058 D81 0.93994 -0.00001 -0.00011 -0.00028 -0.00039 0.93955 D82 0.94975 -0.00001 -0.00003 -0.00019 -0.00022 0.94952 D83 3.05122 -0.00000 0.00009 -0.00017 -0.00008 3.05115 D84 -1.17168 -0.00001 0.00006 -0.00029 -0.00023 -1.17191 D85 2.98216 -0.00001 0.00567 -0.00070 0.00497 2.98713 D86 -1.20641 0.00001 0.00502 -0.00015 0.00487 -1.20155 D87 0.90797 0.00001 0.00515 -0.00025 0.00490 0.91287 D88 -3.11811 0.00001 0.00027 0.00001 0.00028 -3.11783 D89 1.09080 -0.00001 0.00063 -0.00036 0.00027 1.09106 D90 -1.05399 0.00001 0.00047 0.00010 0.00057 -1.05342 D91 1.02833 0.00000 0.00024 0.00004 0.00028 1.02862 D92 -1.04595 -0.00002 0.00060 -0.00033 0.00028 -1.04567 D93 3.09246 0.00000 0.00044 0.00013 0.00058 3.09303 D94 -0.99837 0.00001 0.00029 -0.00004 0.00025 -0.99812 D95 -3.07265 -0.00001 0.00066 -0.00041 0.00024 -3.07240 D96 1.06575 0.00001 0.00050 0.00005 0.00055 1.06630 D97 -1.02655 -0.00000 0.00016 -0.00032 -0.00016 -1.02671 D98 1.09393 -0.00001 0.00022 -0.00031 -0.00009 1.09384 D99 -3.12231 0.00000 0.00011 -0.00013 -0.00002 -3.12233 D100 3.10835 -0.00001 -0.00020 -0.00020 -0.00041 3.10794 D101 -1.06397 0.00002 -0.00021 0.00010 -0.00011 -1.06407 D102 0.97712 -0.00001 0.00012 -0.00025 -0.00013 0.97699 D103 -1.08323 -0.00002 -0.00035 0.00004 -0.00031 -1.08355 D104 1.02764 0.00002 -0.00035 0.00034 -0.00001 1.02762 D105 3.06873 -0.00001 -0.00002 -0.00001 -0.00003 3.06869 D106 1.06247 -0.00002 -0.00006 -0.00029 -0.00035 1.06212 D107 -3.10984 0.00002 -0.00006 0.00002 -0.00005 -3.10989 D108 -1.06875 -0.00001 0.00027 -0.00034 -0.00007 -1.06882 D109 -3.04976 -0.00003 -0.00464 -0.00053 -0.00517 -3.05493 D110 1.10840 -0.00002 -0.00489 -0.00058 -0.00548 1.10293 D111 -0.95713 -0.00002 -0.00489 -0.00037 -0.00526 -0.96239 D112 1.10609 0.00000 -0.00024 0.00041 0.00017 1.10626 D113 -3.02510 -0.00000 -0.00079 0.00073 -0.00005 -3.02515 D114 -0.98555 0.00001 -0.00009 0.00066 0.00058 -0.98497 D115 -0.98360 0.00001 -0.00078 0.00065 -0.00013 -0.98373 D116 1.16839 0.00001 -0.00133 0.00098 -0.00035 1.16804 D117 -3.07524 0.00002 -0.00063 0.00090 0.00028 -3.07496 D118 -3.04251 -0.00000 -0.00051 0.00036 -0.00015 -3.04266 D119 -0.89051 -0.00000 -0.00106 0.00068 -0.00037 -0.89089 D120 1.14904 0.00001 -0.00036 0.00061 0.00025 1.14929 D121 -1.06015 -0.00002 0.00014 -0.00034 -0.00020 -1.06035 D122 1.05405 -0.00000 0.00035 -0.00040 -0.00006 1.05399 D123 -3.13831 0.00001 -0.00006 -0.00002 -0.00008 -3.13839 D124 -0.84624 -0.00001 -0.00011 -0.00088 -0.00098 -0.84723 D125 -2.90114 0.00001 0.00056 -0.00074 -0.00019 -2.90133 D126 1.21697 -0.00004 -0.00051 -0.00085 -0.00136 1.21561 D127 -2.97297 -0.00001 0.00005 -0.00100 -0.00095 -2.97392 D128 1.25531 0.00001 0.00071 -0.00087 -0.00015 1.25516 D129 -0.90976 -0.00004 -0.00035 -0.00097 -0.00133 -0.91109 D130 1.22679 -0.00002 -0.00046 -0.00084 -0.00130 1.22549 D131 -0.82811 0.00001 0.00021 -0.00071 -0.00050 -0.82861 D132 -2.99319 -0.00004 -0.00086 -0.00082 -0.00167 -2.99486 D133 0.50158 0.00000 0.00127 0.00036 0.00163 0.50320 D134 -2.96540 -0.00002 0.00225 -0.00034 0.00191 -2.96349 D135 2.57314 0.00004 0.00237 0.00037 0.00275 2.57588 D136 -0.89384 0.00001 0.00336 -0.00032 0.00303 -0.89081 D137 -1.57775 0.00002 0.00209 0.00004 0.00213 -1.57562 D138 1.23846 -0.00000 0.00307 -0.00066 0.00241 1.24087 D139 -2.36927 0.00002 0.01685 0.00054 0.01740 -2.35187 D140 1.85617 0.00004 0.01676 0.00073 0.01748 1.87365 D141 -0.23148 0.00007 0.01736 0.00100 0.01836 -0.21313 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.024161 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-5.767887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.670824 -0.815970 -2.143040 2 6 0 -4.996814 -3.526864 1.417620 3 6 0 -3.870396 -6.693921 0.615831 4 6 0 -5.212925 -2.833647 -0.923863 5 6 0 -6.102544 -4.055436 -1.163613 6 6 0 -5.720121 -5.133098 -0.132987 7 6 0 -4.267806 -5.603027 -0.367767 8 6 0 -3.404600 -4.343884 -0.135230 9 6 0 -3.759655 -3.252564 -1.149099 10 6 0 -2.826538 -2.057052 -1.063236 11 6 0 -5.428118 -2.333914 0.538699 12 7 0 -3.374651 -0.984274 -1.894473 13 7 0 -5.543350 -1.776249 -1.863135 14 7 0 -5.082662 0.299108 -2.749602 15 8 0 -5.822203 -4.645976 1.199080 16 8 0 -3.636533 -3.884448 1.181399 17 8 0 -5.090610 -3.168235 2.727172 18 8 0 -7.452318 -3.652107 -1.075291 19 8 0 -4.075399 -6.166368 -1.650486 20 8 0 -1.569148 -2.402130 -1.574918 21 8 0 -4.793518 -1.205294 0.884522 22 8 0 -4.762410 -7.785223 0.490117 23 1 0 -3.885713 -6.288389 1.625474 24 1 0 -2.846936 -6.999226 0.372264 25 1 0 -5.919794 -4.446640 -2.170751 26 1 0 -6.403203 -5.976948 -0.207192 27 1 0 -2.345503 -4.590672 -0.206457 28 1 0 -3.641144 -3.641648 -2.165005 29 1 0 -2.774846 -1.702172 -0.035001 30 1 0 -6.526680 -2.284859 0.670170 31 1 0 -2.766948 -0.197727 -2.046650 32 1 0 -6.524465 -1.576398 -1.972869 33 1 0 -6.050291 0.439958 -2.969998 34 1 0 -4.430269 1.001093 -3.043303 35 1 0 -8.012567 -4.374732 -1.358943 36 1 0 -4.228848 -5.522677 -2.340178 37 1 0 -0.890960 -2.078926 -0.983266 38 1 0 -4.701070 -8.316785 1.281808 39 1 0 -4.945588 -2.205684 2.681985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487039 0.000000 3 C 6.542352 3.455710 0.000000 4 C 2.418944 2.451488 4.367466 0.000000 5 C 3.674676 2.857410 3.887224 1.530252 0.000000 6 C 4.876364 2.346815 2.533453 2.483989 1.539413 7 C 5.121516 2.833639 1.521661 2.978583 2.528769 8 C 4.252153 2.369390 2.510724 2.484511 2.901668 9 C 2.784805 2.862490 3.869132 1.529123 2.476680 10 C 2.471366 3.609029 5.040780 2.513437 3.838727 11 C 3.173227 1.543261 4.630563 1.560490 2.513236 12 N 1.330479 4.479524 6.256793 2.782358 4.172240 13 N 1.327323 3.758551 5.755653 1.452412 2.448820 14 N 1.334514 5.657841 7.854819 3.628284 4.745268 15 O 5.211947 1.407636 2.888566 2.857034 2.451459 16 O 4.640820 1.426194 2.875360 2.832194 3.407276 17 O 5.424790 1.361007 4.286858 3.668374 4.116959 18 O 4.113450 3.501398 4.994267 2.389077 1.411512 19 O 5.405913 4.150814 2.335923 3.595688 2.966883 20 O 3.529740 4.687132 5.339906 3.726552 4.842961 21 O 3.054956 2.390651 5.572197 2.469351 3.745894 22 O 7.450664 4.364496 1.415073 5.169178 4.294426 23 H 6.690700 2.983918 1.088150 4.493979 4.204691 24 H 6.919969 4.215690 1.095447 4.962851 4.650140 25 H 3.839592 3.817628 4.124966 2.157809 1.095794 26 H 5.777919 3.258965 2.757993 3.436673 2.167337 27 H 4.837959 3.286147 2.724906 3.438592 3.913819 28 H 3.007521 3.832260 4.135454 2.159582 2.689330 29 H 2.970507 3.221297 5.151832 2.830996 4.229089 30 H 3.676409 2.107546 5.147682 2.137302 2.584105 31 H 2.004060 5.296850 7.106824 3.767164 5.175700 32 H 2.010770 4.199220 6.319375 2.097910 2.641693 33 H 2.040623 6.008051 8.276614 3.950233 4.845030 34 H 2.042072 6.381473 8.539085 4.450821 5.647851 35 H 4.944376 4.186042 5.141591 3.225250 1.946354 36 H 4.731521 4.323666 3.199733 3.194563 2.654776 37 H 4.150603 4.971802 5.721218 4.387769 5.576713 38 H 8.245770 4.800963 1.940936 5.932266 5.109140 39 H 5.028685 1.829415 5.056610 3.669871 4.421398 6 7 8 9 10 6 C 0.000000 7 C 1.544401 0.000000 8 C 2.446324 1.544227 0.000000 9 C 2.900399 2.528512 1.531331 0.000000 10 C 4.324377 3.890356 2.534749 1.518989 0.000000 11 C 2.893416 3.585401 2.930663 2.544867 3.067746 12 N 5.081023 4.945850 3.792468 2.418460 1.463637 13 N 3.780620 4.302018 3.762001 2.422998 2.846007 14 N 6.063158 6.416566 5.586431 4.114162 3.672249 15 O 1.422010 2.405641 2.777850 3.421936 4.560111 16 O 2.761897 2.398319 1.413643 2.417780 3.005638 17 O 3.526682 4.022918 3.523936 4.099272 4.552796 18 O 2.466126 3.801026 4.212635 3.714949 4.893075 19 O 2.464865 1.414123 2.463214 2.973438 4.334858 20 O 5.173773 4.357259 3.035127 2.388071 1.400689 21 O 4.161918 4.602679 3.580466 3.065257 2.896249 22 O 2.887774 2.396368 3.752002 4.923164 6.242792 23 H 2.791404 2.142131 2.666955 4.114654 5.123986 24 H 3.463077 2.125062 2.760323 4.145489 5.146471 25 H 2.159531 2.705004 3.237299 2.671290 4.062629 26 H 1.088205 2.173826 3.415215 3.911241 5.375028 27 H 3.418723 2.178562 1.089800 2.163084 2.717480 28 H 3.267363 2.733089 2.160804 1.094301 2.094856 29 H 4.522775 4.190027 2.717587 2.148204 1.088981 30 H 3.067257 4.146090 3.825655 3.450017 4.092388 31 H 6.061453 5.855637 4.609853 3.335130 2.104220 32 H 4.084390 4.886983 4.557352 3.336511 3.838375 33 H 6.262315 6.816635 6.157981 4.711412 4.501486 34 H 6.911002 7.127361 6.170710 4.704395 3.980561 35 H 2.708024 4.063788 4.767786 4.403471 5.688056 36 H 2.692091 1.974432 2.632629 2.606189 3.950647 37 H 5.776827 4.919473 3.488207 3.103923 1.937354 38 H 3.629873 3.205199 4.412796 5.695780 6.942432 39 H 4.134455 4.615443 3.857881 4.144829 4.305711 11 12 13 14 15 11 C 0.000000 12 N 3.458118 0.000000 13 N 2.468415 2.308996 0.000000 14 N 4.226708 2.301220 2.303295 0.000000 15 O 2.436604 5.382253 4.205978 6.371253 0.000000 16 O 2.454994 4.235633 4.165290 5.919983 2.314604 17 O 2.366310 5.392014 4.818041 6.482097 2.248113 18 O 2.905165 4.941231 2.789928 4.902110 2.969481 19 O 4.616285 5.234947 4.633923 6.635135 3.671913 20 O 4.400419 2.317817 4.033495 4.584905 5.551432 21 O 1.340185 3.128074 2.904799 3.943816 3.604918 22 O 5.492021 7.339281 6.500417 8.715202 3.388312 23 H 4.381548 6.386301 5.939491 7.998068 2.574747 24 H 5.334354 6.449514 6.288651 8.246829 3.882476 25 H 3.470803 4.306049 2.714282 4.853657 3.377132 26 H 3.844326 6.078309 4.596451 6.899026 2.021546 27 H 3.892394 4.112742 4.570752 6.153825 3.750472 28 H 3.494776 2.684370 2.681273 4.236660 4.133130 29 H 2.787128 2.081533 3.318459 4.086587 4.413086 30 H 1.107488 4.266638 2.764643 4.522931 2.520101 31 H 4.281256 1.005543 3.199034 2.470530 6.297322 32 H 2.843199 3.205945 1.007258 2.489906 4.469535 33 H 4.515796 3.216246 2.528579 1.002357 6.580271 34 H 4.994869 2.525039 3.216423 1.002327 7.198936 35 H 3.800706 5.769945 3.619856 5.688854 3.378573 36 H 4.460313 4.639548 3.998900 5.898288 3.979163 37 H 4.792411 2.863090 4.744525 5.132773 5.972399 38 H 6.072525 8.100239 7.306073 9.520057 3.839091 39 H 2.200672 4.990357 4.604329 5.982885 2.987053 16 17 18 19 20 16 O 0.000000 17 O 2.239803 0.000000 18 O 4.439240 4.502280 0.000000 19 O 3.663241 5.402162 4.249229 0.000000 20 O 3.750818 5.612094 6.035211 4.522885 0.000000 21 O 2.933363 2.708646 4.110594 5.617314 4.228218 22 O 4.118436 5.140886 5.173853 2.770354 6.590826 23 H 2.457279 3.521487 5.192763 3.283716 5.541840 24 H 3.313609 5.025550 5.874365 2.508842 5.153402 25 H 4.094661 5.129476 2.044492 2.574865 4.843879 26 H 3.736469 4.268754 2.694277 2.745478 6.165881 27 H 2.022784 4.262056 5.264536 2.749650 2.695390 28 H 3.355204 5.124302 3.963916 2.612952 2.485513 29 H 2.642814 3.891235 5.173316 4.922426 2.077257 30 H 3.342603 2.659683 2.402667 5.143961 5.443464 31 H 4.976786 6.083807 5.901607 6.123207 2.552773 32 H 4.859697 5.165295 2.444407 5.212454 5.039382 33 H 6.462261 6.811593 4.722350 7.020317 5.486744 34 H 6.507430 7.149667 5.887115 7.310155 4.682317 35 H 5.083640 5.166218 0.957353 4.335464 6.742067 36 H 3.928885 5.653678 3.935699 0.955803 4.171024 37 H 3.934954 5.708854 6.747947 5.224272 0.956270 38 H 4.559488 5.361752 5.906311 3.689730 7.276879 39 H 2.604541 0.974462 4.742674 5.934185 5.436927 21 22 23 24 25 21 O 0.000000 22 O 6.591812 0.000000 23 H 5.216414 2.073197 0.000000 24 H 6.133616 2.073818 1.776200 0.000000 25 H 4.594510 4.423335 4.684106 4.735512 0.000000 26 H 5.152826 2.539350 3.129443 3.745377 2.535960 27 H 4.317846 4.065933 2.934359 2.527348 4.081023 28 H 4.069816 5.047388 4.629555 4.282736 2.416669 29 H 2.273201 6.421033 5.002458 5.313177 4.688734 30 H 2.053110 5.779193 4.890354 5.987865 3.621111 31 H 3.703234 8.245432 7.199465 7.219275 5.292362 32 H 3.361336 6.908013 6.489525 6.959233 2.939911 33 H 4.375346 9.015799 8.430564 8.762057 4.953248 34 H 4.519724 9.476008 8.673555 8.841840 5.714703 35 H 5.043883 5.061027 5.440565 6.047213 2.245863 36 H 5.418241 3.662564 4.053450 3.383374 2.011431 37 H 4.413822 7.051299 5.787370 5.465589 5.683781 38 H 7.123180 0.955560 2.212985 2.449702 5.327614 39 H 2.062712 5.997423 4.348336 5.719895 5.433232 26 27 28 29 30 26 H 0.000000 27 H 4.287970 0.000000 28 H 4.112861 2.532832 0.000000 29 H 5.609664 2.925263 3.008148 0.000000 30 H 3.796911 4.854636 4.266780 3.861741 0.000000 31 H 7.071446 4.781411 3.555111 2.512001 5.086532 32 H 4.743117 5.446997 3.551861 4.222652 2.736343 33 H 6.995307 6.831533 4.807443 4.891980 4.571913 34 H 7.786466 6.607706 4.790529 4.370120 5.383521 35 H 2.546308 5.787095 4.505162 6.027365 3.269975 36 H 3.079580 2.994726 1.978472 4.692997 4.982539 37 H 6.795711 3.004662 3.376703 2.142470 5.876870 38 H 3.254107 4.652692 5.904309 7.014088 6.331753 39 H 4.969347 4.559793 5.220812 3.513924 2.559985 31 32 33 34 35 31 H 0.000000 32 H 4.003138 0.000000 33 H 3.469806 2.298869 0.000000 34 H 2.279720 3.489261 1.716018 0.000000 35 H 6.740685 3.228317 5.443093 6.676034 0.000000 36 H 5.529774 4.580162 6.266365 6.564642 4.073957 37 H 2.861648 5.741797 6.075408 5.124156 7.491939 38 H 8.985464 7.703928 9.827451 10.276321 5.786135 39 H 5.580176 4.955454 6.337563 6.582394 5.517267 36 37 38 39 36 H 0.000000 37 H 4.984188 0.000000 38 H 4.598785 7.652345 0.000000 39 H 6.061211 5.467189 6.274220 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.110918 0.024516 0.630466 2 6 0 0.788721 0.992971 -1.366639 3 6 0 3.304542 -1.018637 -0.115235 4 6 0 -0.744732 0.504731 0.482669 5 6 0 0.346894 0.954584 1.456145 6 6 0 1.710847 0.737437 0.776239 7 6 0 1.947824 -0.768126 0.526646 8 6 0 0.820961 -1.188313 -0.441994 9 6 0 -0.550947 -0.986958 0.207851 10 6 0 -1.681487 -1.537178 -0.644479 11 6 0 -0.618522 1.334344 -0.832983 12 7 0 -2.951514 -1.099468 -0.063382 13 7 0 -2.058176 0.702919 1.070112 14 7 0 -4.341925 0.428438 0.950460 15 8 0 1.789770 1.414952 -0.471502 16 8 0 0.928507 -0.404698 -1.613645 17 8 0 0.976271 1.626391 -2.556574 18 8 0 0.106736 2.299938 1.809290 19 8 0 1.951705 -1.526818 1.720009 20 8 0 -1.653203 -2.937351 -0.619120 21 8 0 -1.565173 1.133075 -1.760042 22 8 0 4.320948 -0.496829 0.719671 23 1 0 3.326609 -0.553335 -1.098636 24 1 0 3.417363 -2.101841 -0.233318 25 1 0 0.300764 0.341502 2.363210 26 1 0 2.505274 1.143110 1.399542 27 1 0 0.944664 -2.229164 -0.740307 28 1 0 -0.597881 -1.544445 1.148331 29 1 0 -1.610420 -1.137241 -1.654865 30 1 0 -0.534386 2.388663 -0.504559 31 1 0 -3.776171 -1.530525 -0.444495 32 1 0 -2.214816 1.597850 1.505005 33 1 0 -4.488458 1.258431 1.493010 34 1 0 -5.147243 -0.112580 0.698622 35 1 0 0.699530 2.546142 2.519575 36 1 0 1.102823 -1.491636 2.157869 37 1 0 -1.767602 -3.268935 -1.508737 38 1 0 5.113143 -0.387072 0.196723 39 1 0 0.064517 1.692338 -2.894113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4892572 0.2582721 0.2450916 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.5280495222 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.4891937836 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111252. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.08D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000044 0.000064 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17598252. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2417 2088. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2379 2169. Error on total polarization charges = 0.00885 SCF Done: E(RwB97XD) = -1195.57258970 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111252. 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 -0.000310995 -0.000327166 0.000124118 2 6 0.000008965 -0.000191941 0.000035230 3 6 -0.000245830 -0.000129846 -0.000040047 4 6 0.000007397 0.000019999 -0.000036377 5 6 -0.000126016 -0.000030511 0.000098013 6 6 0.000008962 0.000001037 -0.000052947 7 6 0.000047534 0.000174571 0.000125135 8 6 -0.000002114 -0.000003502 -0.000140988 9 6 -0.000132755 0.000113374 -0.000029104 10 6 0.000386809 -0.000232549 -0.000064919 11 6 0.000034102 0.000417234 0.000065992 12 7 0.000084036 0.000131477 -0.000176339 13 7 0.000403495 0.000007479 -0.000302315 14 7 0.000101480 0.000280988 -0.000216511 15 8 -0.000040562 0.000053407 0.000158467 16 8 0.000047299 -0.000000781 0.000049305 17 8 -0.000156442 -0.000609978 0.000018723 18 8 0.000045536 0.000015366 -0.000029629 19 8 0.000080896 -0.000035124 -0.000040799 20 8 -0.000357537 0.000214545 0.000234272 21 8 -0.000031891 -0.000100869 -0.000015607 22 8 0.000215344 -0.000000853 -0.000028326 23 1 0.000095167 -0.000008995 0.000034978 24 1 0.000028313 0.000010162 -0.000003405 25 1 0.000004391 0.000014046 -0.000013444 26 1 -0.000005450 0.000007384 0.000011460 27 1 0.000023599 -0.000013308 0.000016224 28 1 -0.000009895 -0.000022594 -0.000059678 29 1 -0.000020177 0.000035808 -0.000038822 30 1 -0.000082780 -0.000059636 -0.000026651 31 1 0.000064358 0.000026120 0.000089510 32 1 -0.000146489 0.000016918 0.000247008 33 1 0.000012710 -0.000113984 0.000066071 34 1 -0.000009319 -0.000102672 0.000036027 35 1 0.000007462 0.000011466 -0.000000679 36 1 -0.000022761 -0.000035294 -0.000009859 37 1 0.000009926 -0.000086338 -0.000043847 38 1 -0.000123416 0.000073986 0.000047879 39 1 0.000106646 0.000480574 -0.000088118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609978 RMS 0.000145369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490583 RMS 0.000060190 Search for a local minimum. Step number 18 out of a maximum of 234 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 12 13 14 15 16 17 18 DE= -7.82D-06 DEPred=-5.77D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 5.0454D+00 1.8184D-01 Trust test= 1.36D+00 RLast= 6.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00392 0.00520 0.00772 0.00807 Eigenvalues --- 0.00887 0.00934 0.01010 0.01194 0.01271 Eigenvalues --- 0.01427 0.01636 0.01741 0.01976 0.02154 Eigenvalues --- 0.02531 0.02991 0.03206 0.03466 0.03662 Eigenvalues --- 0.04338 0.04341 0.04683 0.04863 0.05055 Eigenvalues --- 0.05136 0.05311 0.05384 0.05547 0.05837 Eigenvalues --- 0.05948 0.06034 0.06113 0.06221 0.06300 Eigenvalues --- 0.06631 0.06665 0.06899 0.07051 0.07417 Eigenvalues --- 0.07606 0.07800 0.08501 0.08766 0.09394 Eigenvalues --- 0.10116 0.10443 0.10930 0.11121 0.11467 Eigenvalues --- 0.12667 0.13447 0.13693 0.13900 0.14624 Eigenvalues --- 0.15339 0.15738 0.15897 0.15980 0.16057 Eigenvalues --- 0.16148 0.16382 0.16456 0.17259 0.19005 Eigenvalues --- 0.19357 0.21443 0.22148 0.23187 0.24231 Eigenvalues --- 0.25416 0.25549 0.26150 0.26626 0.26980 Eigenvalues --- 0.28577 0.30655 0.30806 0.31362 0.32122 Eigenvalues --- 0.33008 0.34648 0.35398 0.36562 0.37120 Eigenvalues --- 0.37198 0.37230 0.37233 0.37239 0.37290 Eigenvalues --- 0.37319 0.37623 0.38075 0.39704 0.40773 Eigenvalues --- 0.40906 0.42595 0.45426 0.47683 0.47711 Eigenvalues --- 0.48011 0.48184 0.49806 0.54101 0.55418 Eigenvalues --- 0.55471 0.55510 0.55769 0.57656 0.63322 Eigenvalues --- 0.65171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-1.07869111D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58069 0.16279 -0.58493 -0.29729 0.07159 RFO-DIIS coefs: 0.03199 0.03517 Iteration 1 RMS(Cart)= 0.00338863 RMS(Int)= 0.00004785 Iteration 2 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51424 0.00009 0.00027 -0.00011 0.00016 2.51440 R2 2.50828 -0.00017 -0.00045 -0.00007 -0.00052 2.50775 R3 2.52187 0.00008 0.00005 0.00013 0.00018 2.52204 R4 2.91634 0.00020 -0.00144 0.00074 -0.00069 2.91565 R5 2.66005 -0.00011 0.00016 -0.00008 0.00008 2.66013 R6 2.69512 0.00004 0.00017 0.00003 0.00020 2.69532 R7 2.57193 -0.00010 0.00026 -0.00021 0.00005 2.57198 R8 2.87552 0.00003 -0.00012 0.00017 0.00005 2.87558 R9 2.67410 -0.00012 0.00050 -0.00028 0.00023 2.67433 R10 2.05631 0.00002 -0.00019 0.00003 -0.00017 2.05614 R11 2.07010 0.00003 0.00001 0.00001 0.00002 2.07012 R12 2.89176 0.00003 -0.00030 0.00015 -0.00015 2.89161 R13 2.88962 -0.00004 0.00117 -0.00056 0.00061 2.89023 R14 2.94890 0.00013 0.00069 0.00016 0.00085 2.94975 R15 2.74466 -0.00009 -0.00015 -0.00018 -0.00034 2.74432 R16 2.90907 0.00002 0.00037 -0.00019 0.00018 2.90925 R17 2.66737 -0.00005 -0.00011 0.00002 -0.00009 2.66728 R18 2.07075 0.00001 0.00012 0.00001 0.00013 2.07088 R19 2.91849 0.00007 -0.00070 0.00036 -0.00033 2.91816 R20 2.68721 0.00002 -0.00010 0.00007 -0.00003 2.68718 R21 2.05641 -0.00000 0.00018 -0.00007 0.00011 2.05652 R22 2.91817 -0.00004 0.00015 -0.00021 -0.00006 2.91811 R23 2.67230 0.00009 -0.00040 0.00019 -0.00021 2.67209 R24 2.89380 0.00002 -0.00050 0.00010 -0.00040 2.89340 R25 2.67140 0.00004 -0.00001 0.00010 0.00009 2.67149 R26 2.05942 0.00003 0.00011 -0.00000 0.00011 2.05954 R27 2.87047 0.00001 0.00035 -0.00008 0.00027 2.87074 R28 2.06793 0.00006 -0.00004 0.00009 0.00005 2.06798 R29 2.76587 0.00006 0.00083 -0.00041 0.00043 2.76630 R30 2.64692 -0.00042 0.00041 -0.00065 -0.00024 2.64668 R31 2.05788 -0.00002 0.00057 -0.00023 0.00035 2.05822 R32 2.53258 -0.00011 0.00010 -0.00014 -0.00004 2.53254 R33 2.09285 0.00008 -0.00020 0.00016 -0.00004 2.09281 R34 1.90020 0.00005 0.00008 -0.00003 0.00005 1.90025 R35 1.90344 0.00012 -0.00037 0.00022 -0.00015 1.90330 R36 1.89418 -0.00004 0.00003 -0.00008 -0.00005 1.89413 R37 1.89412 -0.00009 0.00020 -0.00017 0.00003 1.89415 R38 1.84147 0.00049 -0.00091 0.00074 -0.00017 1.84130 R39 1.80914 -0.00001 0.00002 -0.00001 0.00001 1.80915 R40 1.80621 -0.00001 -0.00006 0.00004 -0.00003 1.80618 R41 1.80709 -0.00005 0.00006 -0.00009 -0.00003 1.80706 R42 1.80575 -0.00001 -0.00011 -0.00000 -0.00011 1.80563 A1 2.10539 0.00003 -0.00013 0.00017 0.00004 2.10543 A2 2.08433 -0.00009 0.00042 -0.00053 -0.00011 2.08423 A3 2.09150 0.00005 -0.00025 0.00035 0.00010 2.09161 A4 1.94150 0.00004 -0.00039 0.00026 -0.00013 1.94136 A5 1.94555 -0.00004 0.00019 -0.00015 0.00004 1.94558 A6 1.90185 0.00003 0.00017 -0.00003 0.00014 1.90199 A7 1.91157 0.00004 -0.00052 0.00039 -0.00013 1.91144 A8 1.89491 -0.00009 0.00071 -0.00056 0.00015 1.89506 A9 1.86624 0.00001 -0.00012 0.00006 -0.00006 1.86618 A10 1.90797 0.00000 0.00064 0.00007 0.00071 1.90868 A11 1.90594 0.00000 -0.00047 0.00021 -0.00026 1.90568 A12 1.87558 0.00001 0.00058 -0.00020 0.00038 1.87596 A13 1.94010 0.00002 -0.00031 0.00025 -0.00005 1.94005 A14 1.93291 0.00000 -0.00056 -0.00001 -0.00056 1.93235 A15 1.90004 -0.00004 0.00014 -0.00034 -0.00020 1.89984 A16 1.88673 0.00001 -0.00011 -0.00009 -0.00020 1.88653 A17 1.89902 -0.00004 0.00003 0.00004 0.00007 1.89909 A18 1.92591 0.00001 0.00063 -0.00037 0.00027 1.92618 A19 1.93569 0.00004 -0.00049 0.00036 -0.00013 1.93556 A20 1.89696 -0.00004 0.00101 -0.00057 0.00043 1.89739 A21 1.91941 0.00003 -0.00105 0.00061 -0.00044 1.91897 A22 1.88559 0.00001 -0.00012 0.00007 -0.00006 1.88553 A23 1.89439 -0.00001 0.00016 -0.00008 0.00008 1.89447 A24 1.90931 -0.00002 0.00024 -0.00026 -0.00002 1.90929 A25 1.97762 0.00004 -0.00055 0.00041 -0.00014 1.97748 A26 1.90073 -0.00001 0.00046 -0.00021 0.00025 1.90097 A27 1.89547 -0.00000 -0.00016 0.00005 -0.00011 1.89536 A28 1.92287 -0.00002 0.00021 -0.00004 0.00017 1.92304 A29 1.94927 0.00003 -0.00020 0.00000 -0.00019 1.94908 A30 1.91906 0.00000 0.00002 -0.00004 -0.00002 1.91903 A31 1.89035 -0.00000 0.00008 0.00000 0.00009 1.89044 A32 1.92193 0.00002 0.00003 0.00000 0.00003 1.92196 A33 1.85923 -0.00003 -0.00015 0.00007 -0.00008 1.85916 A34 1.94494 -0.00002 0.00004 -0.00010 -0.00006 1.94488 A35 1.91902 0.00003 -0.00017 0.00018 0.00000 1.91903 A36 1.83921 -0.00002 -0.00004 -0.00009 -0.00013 1.83909 A37 1.82829 0.00001 -0.00021 0.00017 -0.00004 1.82825 A38 1.96823 0.00002 0.00038 -0.00005 0.00033 1.96856 A39 1.96639 -0.00001 -0.00000 -0.00011 -0.00011 1.96628 A40 1.93028 0.00001 0.00026 -0.00014 0.00012 1.93040 A41 1.88972 -0.00005 0.00033 -0.00034 -0.00001 1.88970 A42 1.92704 -0.00001 -0.00015 0.00001 -0.00014 1.92689 A43 1.92516 0.00005 -0.00015 0.00025 0.00011 1.92526 A44 1.92137 0.00000 -0.00022 0.00017 -0.00005 1.92133 A45 1.86912 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0.00048 0.00007 1.98432 A64 2.16960 -0.00010 -0.00009 -0.00035 -0.00042 2.16918 A65 2.05053 0.00011 0.00002 0.00024 0.00028 2.05082 A66 2.01856 -0.00002 -0.00035 0.00004 -0.00029 2.01827 A67 2.11009 0.00008 0.00073 0.00016 0.00091 2.11100 A68 2.06437 0.00008 -0.00004 0.00021 0.00020 2.06457 A69 2.02250 -0.00018 0.00245 -0.00144 0.00106 2.02356 A70 2.11211 -0.00012 0.00092 -0.00076 0.00016 2.11227 A71 2.11474 0.00001 -0.00104 0.00037 -0.00067 2.11407 A72 2.05498 0.00012 0.00011 0.00045 0.00056 2.05554 A73 1.95593 -0.00003 0.00061 -0.00036 0.00025 1.95618 A74 1.97386 -0.00001 0.00011 -0.00005 0.00006 1.97392 A75 1.77768 -0.00012 0.00106 -0.00092 0.00014 1.77781 A76 1.90222 -0.00000 -0.00003 0.00007 0.00004 1.90226 A77 1.94379 0.00005 0.00005 0.00012 0.00017 1.94396 A78 1.90431 0.00011 -0.00105 0.00060 -0.00045 1.90385 A79 1.89119 0.00004 -0.00013 0.00020 0.00007 1.89126 D1 -0.23615 0.00002 -0.00119 0.00054 -0.00065 -0.23680 D2 -3.04720 0.00005 0.00012 0.00081 0.00093 -3.04626 D3 2.97273 0.00001 -0.00173 0.00054 -0.00120 2.97153 D4 0.16168 0.00005 -0.00042 0.00081 0.00038 0.16206 D5 0.33956 0.00000 -0.00262 -0.00022 -0.00284 0.33671 D6 3.02924 -0.00011 0.00608 -0.00323 0.00283 3.03207 D7 -2.86960 0.00001 -0.00205 -0.00025 -0.00230 -2.87189 D8 -0.17991 -0.00011 0.00665 -0.00326 0.00337 -0.17653 D9 3.11334 0.00001 -0.00065 0.00122 0.00057 3.11391 D10 0.02889 0.00001 -0.00051 -0.00003 -0.00054 0.02835 D11 0.03848 0.00000 -0.00119 0.00122 0.00003 0.03852 D12 -3.04596 0.00001 -0.00106 -0.00002 -0.00108 -3.04704 D13 -1.10078 -0.00003 0.00040 -0.00020 0.00020 -1.10058 D14 2.96999 -0.00004 0.00042 -0.00012 0.00031 2.97030 D15 0.82053 -0.00007 0.00042 -0.00041 0.00001 0.82054 D16 1.03831 0.00002 -0.00041 0.00038 -0.00003 1.03828 D17 -1.17410 0.00001 -0.00039 0.00046 0.00008 -1.17402 D18 2.95962 -0.00002 -0.00039 0.00017 -0.00022 2.95940 D19 3.09391 0.00004 -0.00034 0.00035 0.00001 3.09392 D20 0.88150 0.00002 -0.00032 0.00043 0.00011 0.88162 D21 -1.26796 -0.00000 -0.00033 0.00014 -0.00019 -1.26815 D22 1.10918 0.00001 -0.00005 0.00035 0.00030 1.10947 D23 -1.04939 0.00000 0.00034 0.00009 0.00043 -1.04896 D24 -3.08139 0.00001 0.00037 0.00011 0.00048 -3.08091 D25 -1.11483 -0.00002 0.00016 -0.00025 -0.00009 -1.11493 D26 1.04134 0.00003 -0.00057 0.00025 -0.00033 1.04102 D27 3.09140 -0.00005 -0.00007 -0.00017 -0.00024 3.09116 D28 -0.49341 -0.00000 -0.00408 0.00096 -0.00312 -0.49653 D29 -2.61056 -0.00002 -0.00414 0.00100 -0.00314 -2.61370 D30 1.61164 -0.00003 -0.00384 0.00080 -0.00304 1.60860 D31 1.01224 -0.00001 0.00518 -0.00210 0.00308 1.01532 D32 3.03151 0.00001 0.00484 -0.00185 0.00300 3.03451 D33 -1.12811 -0.00001 0.00472 -0.00193 0.00279 -1.12532 D34 -1.11378 -0.00003 0.00545 -0.00259 0.00286 -1.11091 D35 0.90549 -0.00002 0.00511 -0.00233 0.00278 0.90827 D36 3.02905 -0.00003 0.00499 -0.00242 0.00257 3.03163 D37 3.11104 0.00000 0.00522 -0.00219 0.00303 3.11407 D38 -1.15287 0.00002 0.00487 -0.00193 0.00294 -1.14993 D39 0.97069 0.00000 0.00475 -0.00202 0.00274 0.97342 D40 -2.81017 0.00008 0.02755 0.00194 0.02949 -2.78068 D41 -0.70487 0.00010 0.02719 0.00241 0.02959 -0.67527 D42 1.40970 0.00006 0.02678 0.00215 0.02893 1.43863 D43 1.08065 0.00000 -0.00020 0.00018 -0.00002 1.08063 D44 -3.05160 0.00005 -0.00085 0.00067 -0.00018 -3.05178 D45 -0.98609 0.00002 -0.00081 0.00054 -0.00027 -0.98636 D46 -1.02291 -0.00003 0.00044 -0.00023 0.00020 -1.02271 D47 1.12802 0.00002 -0.00021 0.00026 0.00005 1.12807 D48 -3.08965 -0.00001 -0.00018 0.00013 -0.00005 -3.08970 D49 -3.13024 -0.00004 0.00132 -0.00078 0.00053 -3.12971 D50 -0.97931 0.00000 0.00067 -0.00029 0.00038 -0.97893 D51 1.08621 -0.00002 0.00071 -0.00043 0.00028 1.08649 D52 -1.07424 0.00001 0.00021 -0.00035 -0.00014 -1.07438 D53 3.04354 0.00002 0.00002 -0.00027 -0.00025 3.04329 D54 1.01638 0.00000 0.00011 -0.00045 -0.00034 1.01604 D55 1.00626 -0.00001 -0.00011 -0.00014 -0.00025 1.00601 D56 -1.15915 -0.00000 -0.00030 -0.00006 -0.00036 -1.15951 D57 3.09688 -0.00002 -0.00021 -0.00024 -0.00045 3.09643 D58 3.11833 0.00002 -0.00106 0.00047 -0.00059 3.11774 D59 0.95293 0.00003 -0.00125 0.00055 -0.00070 0.95222 D60 -1.07423 0.00001 -0.00117 0.00037 -0.00080 -1.07503 D61 1.06378 -0.00001 0.00004 -0.00016 -0.00011 1.06366 D62 -3.05885 -0.00001 0.00040 -0.00053 -0.00013 -3.05898 D63 -0.84364 0.00002 -0.00071 0.00034 -0.00038 -0.84402 D64 -1.00932 -0.00003 0.00045 -0.00029 0.00016 -1.00916 D65 1.15124 -0.00003 0.00081 -0.00067 0.00014 1.15138 D66 -2.91674 0.00001 -0.00031 0.00020 -0.00010 -2.91684 D67 -3.10809 -0.00001 0.00020 -0.00021 -0.00001 -3.10810 D68 -0.94753 -0.00001 0.00056 -0.00059 -0.00003 -0.94756 D69 1.26768 0.00002 -0.00056 0.00028 -0.00027 1.26741 D70 -2.76516 -0.00001 0.00253 0.00050 0.00303 -2.76214 D71 0.81808 0.00004 -0.00535 0.00305 -0.00231 0.81577 D72 -0.69912 -0.00001 0.00338 -0.00017 0.00320 -0.69591 D73 2.88412 0.00004 -0.00450 0.00238 -0.00213 2.88199 D74 1.42293 0.00002 0.00276 0.00030 0.00305 1.42598 D75 -1.27701 0.00007 -0.00512 0.00284 -0.00229 -1.27930 D76 -1.12269 0.00003 -0.00039 0.00032 -0.00008 -1.12277 D77 0.97894 0.00003 -0.00028 0.00030 0.00002 0.97895 D78 3.03907 0.00002 -0.00057 0.00036 -0.00021 3.03885 D79 3.06098 0.00002 -0.00016 0.00011 -0.00005 3.06093 D80 -1.12058 0.00002 -0.00005 0.00009 0.00004 -1.12054 D81 0.93955 0.00001 -0.00034 0.00016 -0.00019 0.93936 D82 0.94952 0.00000 0.00008 -0.00007 0.00000 0.94952 D83 3.05115 0.00001 0.00019 -0.00009 0.00010 3.05125 D84 -1.17191 -0.00001 -0.00010 -0.00003 -0.00013 -1.17204 D85 2.98713 -0.00002 0.00530 -0.00102 0.00428 2.99140 D86 -1.20155 0.00000 0.00490 -0.00073 0.00417 -1.19738 D87 0.91287 0.00001 0.00501 -0.00069 0.00432 0.91719 D88 -3.11783 0.00001 -0.00012 -0.00006 -0.00018 -3.11802 D89 1.09106 -0.00001 0.00019 -0.00032 -0.00013 1.09093 D90 -1.05342 -0.00002 0.00011 -0.00027 -0.00016 -1.05358 D91 1.02862 -0.00001 -0.00006 -0.00004 -0.00010 1.02851 D92 -1.04567 -0.00004 0.00025 -0.00030 -0.00005 -1.04573 D93 3.09303 -0.00004 0.00017 -0.00025 -0.00008 3.09295 D94 -0.99812 0.00002 0.00005 -0.00013 -0.00008 -0.99819 D95 -3.07240 -0.00001 0.00036 -0.00039 -0.00003 -3.07243 D96 1.06630 -0.00001 0.00029 -0.00034 -0.00006 1.06624 D97 -1.02671 -0.00000 -0.00003 -0.00024 -0.00026 -1.02697 D98 1.09384 -0.00001 0.00016 -0.00028 -0.00012 1.09372 D99 -3.12233 -0.00001 0.00016 -0.00023 -0.00008 -3.12241 D100 3.10794 -0.00000 -0.00003 0.00012 0.00009 3.10803 D101 -1.06407 0.00003 0.00016 0.00013 0.00029 -1.06379 D102 0.97699 -0.00000 0.00017 -0.00001 0.00017 0.97716 D103 -1.08355 -0.00001 -0.00019 0.00019 0.00000 -1.08354 D104 1.02762 0.00003 -0.00000 0.00020 0.00020 1.02783 D105 3.06869 -0.00001 0.00002 0.00006 0.00008 3.06877 D106 1.06212 0.00002 0.00014 0.00018 0.00032 1.06244 D107 -3.10989 0.00006 0.00032 0.00019 0.00051 -3.10938 D108 -1.06882 0.00002 0.00034 0.00005 0.00039 -1.06843 D109 -3.05493 -0.00003 -0.00536 -0.00043 -0.00579 -3.06072 D110 1.10293 -0.00000 -0.00561 -0.00022 -0.00583 1.09710 D111 -0.96239 -0.00002 -0.00560 -0.00033 -0.00593 -0.96832 D112 1.10626 0.00001 -0.00013 0.00025 0.00012 1.10638 D113 -3.02515 0.00002 -0.00076 0.00038 -0.00038 -3.02553 D114 -0.98497 -0.00000 0.00025 0.00016 0.00041 -0.98457 D115 -0.98373 0.00003 -0.00061 0.00060 -0.00001 -0.98374 D116 1.16804 0.00004 -0.00125 0.00073 -0.00051 1.16753 D117 -3.07496 0.00002 -0.00023 0.00051 0.00028 -3.07469 D118 -3.04266 0.00001 -0.00029 0.00028 -0.00001 -3.04267 D119 -0.89089 0.00002 -0.00093 0.00041 -0.00051 -0.89140 D120 1.14929 -0.00000 0.00009 0.00019 0.00028 1.14957 D121 -1.06035 -0.00001 -0.00003 -0.00006 -0.00009 -1.06044 D122 1.05399 0.00000 0.00041 -0.00029 0.00012 1.05411 D123 -3.13839 0.00003 0.00001 0.00009 0.00010 -3.13829 D124 -0.84723 -0.00005 -0.00155 -0.00064 -0.00219 -0.84941 D125 -2.90133 -0.00003 -0.00081 -0.00055 -0.00136 -2.90269 D126 1.21561 -0.00004 -0.00278 -0.00029 -0.00307 1.21253 D127 -2.97392 -0.00005 -0.00130 -0.00070 -0.00200 -2.97592 D128 1.25516 -0.00003 -0.00055 -0.00061 -0.00117 1.25399 D129 -0.91109 -0.00004 -0.00253 -0.00035 -0.00288 -0.91397 D130 1.22549 -0.00003 -0.00206 -0.00039 -0.00245 1.22304 D131 -0.82861 -0.00000 -0.00132 -0.00031 -0.00163 -0.83024 D132 -2.99486 -0.00002 -0.00329 -0.00005 -0.00334 -2.99820 D133 0.50320 -0.00000 0.00349 -0.00024 0.00325 0.50646 D134 -2.96349 -0.00001 0.00226 -0.00047 0.00179 -2.96170 D135 2.57588 0.00000 0.00494 -0.00041 0.00453 2.58041 D136 -0.89081 -0.00001 0.00372 -0.00065 0.00307 -0.88774 D137 -1.57562 -0.00001 0.00486 -0.00066 0.00420 -1.57142 D138 1.24087 -0.00002 0.00364 -0.00089 0.00274 1.24361 D139 -2.35187 0.00002 0.01809 0.00007 0.01817 -2.33370 D140 1.87365 0.00003 0.01828 0.00017 0.01845 1.89210 D141 -0.21313 0.00003 0.01925 0.00014 0.01939 -0.19374 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.027867 0.001800 NO RMS Displacement 0.003388 0.001200 NO Predicted change in Energy=-4.952693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.671591 -0.815981 -2.143965 2 6 0 -4.995870 -3.527771 1.417619 3 6 0 -3.868731 -6.694027 0.614074 4 6 0 -5.212795 -2.833449 -0.923600 5 6 0 -6.101930 -4.055373 -1.163950 6 6 0 -5.718823 -5.133540 -0.133964 7 6 0 -4.266576 -5.602903 -0.369138 8 6 0 -3.403772 -4.343587 -0.136253 9 6 0 -3.759181 -3.252032 -1.149425 10 6 0 -2.826929 -2.055688 -1.063218 11 6 0 -5.427701 -2.334669 0.539809 12 7 0 -3.375105 -0.984292 -1.896591 13 7 0 -5.543967 -1.775238 -1.861411 14 7 0 -5.083726 0.298564 -2.751511 15 8 0 -5.820959 -4.647007 1.198298 16 8 0 -3.635471 -3.884890 1.180728 17 8 0 -5.089308 -3.170175 2.727508 18 8 0 -7.451831 -3.652789 -1.074965 19 8 0 -4.073793 -6.165759 -1.651890 20 8 0 -1.568053 -2.397525 -1.573070 21 8 0 -4.793241 -1.206124 0.886058 22 8 0 -4.757596 -7.787775 0.486001 23 1 0 -3.886913 -6.289387 1.623933 24 1 0 -2.844103 -6.997067 0.372550 25 1 0 -5.919360 -4.445731 -2.171523 26 1 0 -6.401737 -5.977583 -0.208405 27 1 0 -2.344584 -4.590139 -0.207851 28 1 0 -3.641069 -3.640789 -2.165529 29 1 0 -2.778057 -1.699546 -0.035088 30 1 0 -6.526251 -2.285873 0.671278 31 1 0 -2.767194 -0.198113 -2.050009 32 1 0 -6.524999 -1.576218 -1.972680 33 1 0 -6.051545 0.439816 -2.970688 34 1 0 -4.430936 0.999820 -3.046118 35 1 0 -8.011988 -4.376774 -1.355332 36 1 0 -4.232388 -5.523435 -2.341672 37 1 0 -0.892397 -2.086784 -0.971946 38 1 0 -4.715816 -8.305114 1.288243 39 1 0 -4.941686 -2.208059 2.683477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.488189 0.000000 3 C 6.542383 3.455619 0.000000 4 C 2.419167 2.451621 4.367495 0.000000 5 C 3.674229 2.857662 3.887292 1.530173 0.000000 6 C 4.876281 2.347033 2.533282 2.483951 1.539509 7 C 5.121393 2.833821 1.521690 2.978696 2.528853 8 C 4.252325 2.369567 2.510726 2.484551 2.901600 9 C 2.784949 2.862717 3.869013 1.529445 2.476700 10 C 2.471369 3.609139 5.041115 2.513316 3.838557 11 C 3.175020 1.542894 4.630324 1.560939 2.513604 12 N 1.330563 4.481088 6.256850 2.782660 4.171795 13 N 1.327046 3.758167 5.755773 1.452231 2.448835 14 N 1.334608 5.659523 7.854916 3.628694 4.744877 15 O 5.212344 1.407680 2.888391 2.856801 2.451365 16 O 4.641694 1.426302 2.875197 2.832256 3.407345 17 O 5.426598 1.361035 4.286483 3.668681 4.117332 18 O 4.113390 3.501478 4.994055 2.389041 1.411462 19 O 5.405518 4.151035 2.335746 3.596113 2.967348 20 O 3.529752 4.687387 5.341970 3.727731 4.844778 21 O 3.057458 2.390326 5.571873 2.469630 3.746120 22 O 7.451847 4.367187 1.415193 5.171028 4.296556 23 H 6.691109 2.983098 1.088062 4.493484 4.203500 24 H 6.919421 4.214058 1.095459 4.962502 4.650574 25 H 3.838329 3.818039 4.125465 2.157777 1.095862 26 H 5.777710 3.259140 2.757877 3.436665 2.167450 27 H 4.838157 3.286350 2.724873 3.438733 3.913789 28 H 3.006988 3.832388 4.135249 2.159747 2.689029 29 H 2.968757 3.220474 5.153234 2.828982 4.227574 30 H 3.677763 2.107463 5.147573 2.137438 2.584423 31 H 2.004324 5.298873 7.106871 3.767592 5.175328 32 H 2.010577 4.200109 6.319733 2.098351 2.641825 33 H 2.040777 6.009445 8.276890 3.950738 4.844953 34 H 2.041796 6.383038 8.538639 4.450880 5.647102 35 H 4.945649 4.184140 5.139533 3.225482 1.946342 36 H 4.732030 4.324101 3.199838 3.195020 2.652814 37 H 4.155825 4.962354 5.709703 4.384710 5.572383 38 H 8.238272 4.787294 1.941047 5.922699 5.098516 39 H 5.031404 1.829474 5.055450 3.670915 4.422831 6 7 8 9 10 6 C 0.000000 7 C 1.544224 0.000000 8 C 2.446117 1.544197 0.000000 9 C 2.900247 2.528417 1.531119 0.000000 10 C 4.324319 3.890638 2.535053 1.519132 0.000000 11 C 2.893510 3.585491 2.930716 2.545393 3.067823 12 N 5.080957 4.945644 3.792686 2.418349 1.463863 13 N 3.780588 4.302281 3.762050 2.423490 2.845709 14 N 6.063222 6.416443 5.586715 4.114344 3.672325 15 O 1.421994 2.405555 2.777748 3.421796 4.560000 16 O 2.761865 2.398322 1.413692 2.417732 3.005830 17 O 3.526912 4.022968 3.524067 4.099579 4.553026 18 O 2.466054 3.800918 4.212501 3.715080 4.892912 19 O 2.464893 1.414010 2.463006 2.973426 4.335192 20 O 5.175490 4.359579 3.036686 2.389706 1.400560 21 O 4.161939 4.602668 3.580421 3.065650 2.896173 22 O 2.890203 2.397088 3.752662 4.923862 6.243747 23 H 2.789637 2.141901 2.667924 4.115016 5.125286 24 H 3.463135 2.125377 2.759179 4.144764 5.145770 25 H 2.159848 2.705426 3.237428 2.671325 4.062484 26 H 1.088266 2.173737 3.415105 3.911170 5.375055 27 H 3.418513 2.178476 1.089859 2.162909 2.718041 28 H 3.266898 2.732795 2.160600 1.094325 2.095341 29 H 4.522189 4.190880 2.718953 2.148154 1.089164 30 H 3.067501 4.146237 3.825724 3.450377 4.092243 31 H 6.061500 5.855359 4.610059 3.334892 2.104260 32 H 4.084769 4.887331 4.557724 3.337042 3.838324 33 H 6.262588 6.816790 6.158381 4.711865 4.501570 34 H 6.910673 7.126653 6.170444 4.703928 3.980058 35 H 2.706112 4.062521 4.766856 4.403841 5.688375 36 H 2.689885 1.974429 2.634866 2.608573 3.954116 37 H 5.768824 4.910352 3.478297 3.099637 1.936934 38 H 3.617676 3.201668 4.409575 5.691312 6.939207 39 H 4.135258 4.615106 3.857012 4.144797 4.305014 11 12 13 14 15 11 C 0.000000 12 N 3.460160 0.000000 13 N 2.468266 2.308852 0.000000 14 N 4.229068 2.301303 2.303206 0.000000 15 O 2.436220 5.382938 4.205425 6.372063 0.000000 16 O 2.454801 4.236879 4.165045 5.921253 2.314625 17 O 2.366138 5.394337 4.817753 6.484739 2.248295 18 O 2.905519 4.941219 2.789918 4.902237 2.969165 19 O 4.616694 5.234085 4.634867 6.634501 3.671889 20 O 4.400578 2.316749 4.034634 4.584493 5.552284 21 O 1.340164 3.131047 2.904491 3.947199 3.604632 22 O 5.494388 7.339987 6.502255 8.716463 3.391538 23 H 4.380542 6.387493 5.938939 7.998623 2.572763 24 H 5.333002 6.448599 6.288669 8.246327 3.881535 25 H 3.471258 4.304693 2.714521 4.852114 3.377261 26 H 3.844398 6.078110 4.596510 6.898881 2.021521 27 H 3.892525 4.112899 4.570993 6.154065 3.750423 28 H 3.495261 2.683288 2.682124 4.235934 4.132762 29 H 2.784690 2.081646 3.315335 4.085035 4.412258 30 H 1.107465 4.268230 2.764081 4.525006 2.519949 31 H 4.283727 1.005569 3.198962 2.470852 6.298384 32 H 2.844628 3.205932 1.007180 2.489710 4.469957 33 H 4.517802 3.216380 2.528754 1.002329 6.580987 34 H 4.997122 2.524459 3.216103 1.002341 7.199576 35 H 3.800039 5.770839 3.621496 5.690591 3.375598 36 H 4.460934 4.640781 3.999984 5.898171 3.977822 37 H 4.787048 2.869546 4.746085 5.140426 5.962837 38 H 6.059138 8.095376 7.296948 9.512006 3.822457 39 H 2.201717 4.992876 4.605007 5.986855 2.987867 16 17 18 19 20 16 O 0.000000 17 O 2.239863 0.000000 18 O 4.439214 4.502581 0.000000 19 O 3.663088 5.402214 4.249589 0.000000 20 O 3.750983 5.611702 6.036774 4.525984 0.000000 21 O 2.933095 2.708522 4.110947 5.617541 4.227125 22 O 4.119991 5.143599 5.176256 2.769314 6.593008 23 H 2.457898 3.520385 5.190794 3.283477 5.544775 24 H 3.311354 5.023134 5.874577 2.510293 5.154564 25 H 4.094909 5.129964 2.044423 2.575778 4.846356 26 H 3.736480 4.268910 2.694121 2.745612 6.167952 27 H 2.022849 4.262175 5.264455 2.749180 2.697105 28 H 3.355153 5.124517 3.963758 2.612767 2.488796 29 H 2.643689 3.890574 5.171138 4.923418 2.077661 30 H 3.342604 2.659865 2.403023 5.144432 5.443647 31 H 4.978342 6.086874 5.901807 6.121968 2.550063 32 H 4.860382 5.166592 2.444802 5.212984 5.040391 33 H 6.463338 6.813764 4.722710 7.020282 5.486851 34 H 6.508409 7.152417 5.887107 7.308690 4.680590 35 H 5.082072 5.164061 0.957359 4.335643 6.744564 36 H 3.930451 5.654089 3.933024 0.955788 4.178606 37 H 3.923219 5.698575 6.744566 5.217436 0.956254 38 H 4.551603 5.345894 5.891915 3.692346 7.279776 39 H 2.603117 0.974371 4.744888 5.933974 5.434657 21 22 23 24 25 21 O 0.000000 22 O 6.593894 0.000000 23 H 5.215884 2.073197 0.000000 24 H 6.131708 2.073535 1.776013 0.000000 25 H 4.594779 4.425086 4.683524 4.736965 0.000000 26 H 5.152856 2.542085 3.127143 3.746147 2.536354 27 H 4.317883 4.065580 2.936266 2.525805 4.081162 28 H 4.070291 5.047250 4.629852 4.282710 2.416315 29 H 2.270009 6.423134 5.004853 5.313592 4.687609 30 H 2.053123 5.782162 4.888945 5.986886 3.621439 31 H 3.706945 8.245970 7.201058 7.218067 5.290858 32 H 3.362787 6.910301 6.489151 6.959505 2.939463 33 H 4.378006 9.017553 8.430797 8.761972 4.952243 34 H 4.523214 9.476518 8.673977 8.840562 5.712648 35 H 5.043529 5.061275 5.436024 6.046367 2.247224 36 H 5.419591 3.660438 4.053647 3.386138 2.009047 37 H 4.409572 7.040361 5.776468 5.452312 5.681019 38 H 7.110795 0.955499 2.205204 2.460243 5.321028 39 H 2.063159 5.999669 4.346541 5.716191 5.434524 26 27 28 29 30 26 H 0.000000 27 H 4.287831 0.000000 28 H 4.112448 2.532714 0.000000 29 H 5.609162 2.928015 3.008653 0.000000 30 H 3.797113 4.854776 4.267030 3.858976 0.000000 31 H 7.071328 4.781426 3.553733 2.512833 5.088679 32 H 4.743403 5.447403 3.551998 4.220077 2.737540 33 H 6.995416 6.831930 4.807287 4.889820 4.573690 34 H 7.785938 6.607289 4.789006 4.368626 5.385644 35 H 2.543804 5.786338 4.505888 6.025333 3.269010 36 H 3.076223 2.998006 1.981172 4.696546 4.982116 37 H 6.787794 2.993238 3.375614 2.140881 5.871979 38 H 3.240322 4.654255 5.902504 7.009968 6.315820 39 H 4.970317 4.558402 5.220841 3.511477 2.562391 31 32 33 34 35 31 H 0.000000 32 H 4.003280 0.000000 33 H 3.470095 2.298820 0.000000 34 H 2.279323 3.489031 1.716294 0.000000 35 H 6.741784 3.230382 5.445389 6.677609 0.000000 36 H 5.530906 4.579601 6.266208 6.564186 4.071004 37 H 2.871265 5.743549 6.082392 5.133282 7.488633 38 H 8.981343 7.693166 9.818171 10.268868 5.769324 39 H 5.583385 4.958417 6.341341 6.586320 5.517432 36 37 38 39 36 H 0.000000 37 H 4.984202 0.000000 38 H 4.598665 7.641638 0.000000 39 H 6.061926 5.456517 6.258737 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111130 0.024841 0.631337 2 6 0 0.789353 0.992287 -1.367192 3 6 0 3.304293 -1.019082 -0.113886 4 6 0 -0.744885 0.505414 0.482000 5 6 0 0.346407 0.955349 1.455690 6 6 0 1.710628 0.737392 0.776366 7 6 0 1.947434 -0.768153 0.527601 8 6 0 0.820758 -1.188588 -0.441099 9 6 0 -0.551165 -0.986778 0.208072 10 6 0 -1.682054 -1.536632 -0.644284 11 6 0 -0.617695 1.334341 -0.834524 12 7 0 -2.951810 -1.100099 -0.061141 13 7 0 -2.058545 0.704808 1.068100 14 7 0 -4.342155 0.428300 0.952235 15 8 0 1.790012 1.414391 -0.471607 16 8 0 0.928906 -0.405685 -1.613232 17 8 0 0.977811 1.624828 -2.557482 18 8 0 0.106749 2.300963 1.807987 19 8 0 1.951019 -1.526583 1.720998 20 8 0 -1.655688 -2.936760 -0.621563 21 8 0 -1.563991 1.132636 -1.761820 22 8 0 4.321596 -0.500834 0.722346 23 1 0 3.327364 -0.551712 -1.096186 24 1 0 3.416104 -2.102128 -0.234467 25 1 0 0.299497 0.342833 2.363179 26 1 0 2.504966 1.143308 1.399730 27 1 0 0.944444 -2.229688 -0.738766 28 1 0 -0.598313 -1.543516 1.149012 29 1 0 -1.612069 -1.134301 -1.653992 30 1 0 -0.533678 2.388757 -0.506460 31 1 0 -3.776470 -1.532298 -0.441023 32 1 0 -2.215336 1.599064 1.504146 33 1 0 -4.488864 1.259173 1.493336 34 1 0 -5.146998 -0.113930 0.701430 35 1 0 0.701951 2.548451 2.515815 36 1 0 1.103689 -1.487155 2.161462 37 1 0 -1.754625 -3.265834 -1.513944 38 1 0 5.106213 -0.366373 0.193881 39 1 0 0.066717 1.688297 -2.897010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4891327 0.2582157 0.2450759 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.4407086798 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.4018498146 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53511 LenP2D= 111253. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.07D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000179 0.000083 0.000078 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17525667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 2412 2083. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2409 2131. Error on total polarization charges = 0.00885 SCF Done: E(RwB97XD) = -1195.57259603 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53511 LenP2D= 111253. 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 -0.000223557 -0.000205960 0.000122291 2 6 0.000070988 -0.000298429 0.000021676 3 6 -0.000278677 -0.000170507 -0.000016454 4 6 0.000094031 0.000027405 0.000161306 5 6 -0.000151455 -0.000070172 0.000113761 6 6 -0.000058197 0.000040237 -0.000089939 7 6 0.000097108 0.000218428 0.000143569 8 6 0.000062635 -0.000004678 -0.000098870 9 6 -0.000282005 0.000243250 -0.000132718 10 6 0.000185685 -0.000022222 -0.000062160 11 6 0.000040323 0.000470616 -0.000123831 12 7 0.000108333 0.000038027 -0.000063074 13 7 0.000387605 -0.000088660 -0.000445140 14 7 0.000221605 0.000220850 -0.000185629 15 8 -0.000048810 0.000051461 0.000253862 16 8 0.000023454 0.000003151 0.000065105 17 8 -0.000130871 -0.000755959 0.000030132 18 8 0.000036139 0.000026452 -0.000027332 19 8 0.000085230 -0.000069051 -0.000070197 20 8 -0.000294314 0.000141453 0.000274323 21 8 -0.000001104 -0.000075097 -0.000011581 22 8 0.000227827 0.000038944 0.000001905 23 1 0.000111889 -0.000008922 0.000030619 24 1 0.000008002 0.000010192 -0.000016587 25 1 0.000001599 0.000015302 0.000006374 26 1 0.000018647 0.000016388 0.000009311 27 1 -0.000000560 -0.000012781 0.000023787 28 1 0.000023471 -0.000019879 -0.000036310 29 1 0.000035839 -0.000032988 -0.000120232 30 1 -0.000084136 -0.000063978 -0.000005605 31 1 0.000058546 0.000004626 0.000094125 32 1 -0.000201416 -0.000009709 0.000298806 33 1 0.000005057 -0.000095626 0.000051755 34 1 -0.000075147 -0.000078801 0.000012473 35 1 0.000002770 0.000016540 -0.000012315 36 1 -0.000012298 -0.000028289 -0.000020453 37 1 0.000010376 -0.000074449 -0.000083928 38 1 -0.000115235 0.000053740 0.000037861 39 1 0.000040624 0.000549097 -0.000130690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755959 RMS 0.000157932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550408 RMS 0.000068788 Search for a local minimum. Step number 19 out of a maximum of 234 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 12 13 14 15 16 17 18 19 DE= -6.33D-06 DEPred=-4.95D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 5.0454D+00 1.9233D-01 Trust test= 1.28D+00 RLast= 6.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00377 0.00535 0.00771 0.00802 Eigenvalues --- 0.00882 0.00902 0.01013 0.01197 0.01269 Eigenvalues --- 0.01419 0.01621 0.01715 0.01991 0.02090 Eigenvalues --- 0.02557 0.02959 0.03204 0.03468 0.03664 Eigenvalues --- 0.04322 0.04357 0.04692 0.04858 0.05054 Eigenvalues --- 0.05127 0.05307 0.05388 0.05541 0.05874 Eigenvalues --- 0.05946 0.06039 0.06102 0.06203 0.06303 Eigenvalues --- 0.06634 0.06720 0.06873 0.07107 0.07419 Eigenvalues --- 0.07625 0.07795 0.08529 0.08756 0.09410 Eigenvalues --- 0.10163 0.10501 0.10929 0.11122 0.11466 Eigenvalues --- 0.12720 0.13505 0.13719 0.13927 0.14630 Eigenvalues --- 0.15350 0.15765 0.15861 0.15980 0.16086 Eigenvalues --- 0.16123 0.16415 0.16461 0.17279 0.19035 Eigenvalues --- 0.19594 0.21836 0.22183 0.23191 0.24150 Eigenvalues --- 0.25438 0.25564 0.26272 0.26531 0.27150 Eigenvalues --- 0.28589 0.30783 0.30820 0.31957 0.32112 Eigenvalues --- 0.33005 0.34739 0.35384 0.36549 0.37117 Eigenvalues --- 0.37197 0.37231 0.37233 0.37239 0.37300 Eigenvalues --- 0.37314 0.37753 0.38165 0.39686 0.40650 Eigenvalues --- 0.40785 0.42907 0.45521 0.47672 0.47793 Eigenvalues --- 0.47999 0.48302 0.49823 0.53985 0.55428 Eigenvalues --- 0.55469 0.55515 0.55730 0.58219 0.61748 Eigenvalues --- 0.65992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.21070051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60710 -0.53570 0.44503 -0.50289 -0.19111 RFO-DIIS coefs: 0.13426 0.02732 0.01599 Iteration 1 RMS(Cart)= 0.00325646 RMS(Int)= 0.00004166 Iteration 2 RMS(Cart)= 0.00004263 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51440 0.00005 0.00044 -0.00022 0.00023 2.51463 R2 2.50775 -0.00005 -0.00055 0.00015 -0.00041 2.50734 R3 2.52204 0.00005 0.00019 0.00000 0.00019 2.52223 R4 2.91565 0.00031 -0.00095 0.00073 -0.00022 2.91542 R5 2.66013 -0.00015 0.00005 -0.00008 -0.00003 2.66010 R6 2.69532 0.00001 0.00029 -0.00008 0.00021 2.69553 R7 2.57198 -0.00015 0.00025 -0.00024 0.00001 2.57200 R8 2.87558 0.00006 -0.00005 0.00020 0.00015 2.87573 R9 2.67433 -0.00015 0.00030 -0.00023 0.00007 2.67440 R10 2.05614 0.00002 -0.00013 -0.00001 -0.00013 2.05601 R11 2.07012 0.00001 0.00008 -0.00003 0.00004 2.07016 R12 2.89161 0.00006 -0.00019 0.00016 -0.00002 2.89158 R13 2.89023 -0.00013 0.00092 -0.00057 0.00035 2.89059 R14 2.94975 0.00003 0.00087 -0.00014 0.00073 2.95048 R15 2.74432 -0.00007 -0.00019 -0.00001 -0.00021 2.74411 R16 2.90925 0.00002 0.00035 -0.00020 0.00015 2.90940 R17 2.66728 -0.00003 -0.00021 0.00009 -0.00012 2.66716 R18 2.07088 -0.00001 0.00014 -0.00003 0.00011 2.07099 R19 2.91816 0.00010 -0.00060 0.00036 -0.00024 2.91792 R20 2.68718 0.00002 -0.00002 0.00005 0.00003 2.68721 R21 2.05652 -0.00002 0.00017 -0.00009 0.00008 2.05660 R22 2.91811 -0.00004 0.00003 -0.00017 -0.00013 2.91798 R23 2.67209 0.00013 -0.00027 0.00019 -0.00008 2.67201 R24 2.89340 0.00008 -0.00051 0.00018 -0.00033 2.89307 R25 2.67149 0.00001 0.00005 0.00007 0.00012 2.67161 R26 2.05954 0.00000 0.00016 -0.00006 0.00010 2.05964 R27 2.87074 -0.00003 0.00029 -0.00008 0.00021 2.87095 R28 2.06798 0.00004 0.00008 0.00000 0.00008 2.06806 R29 2.76630 -0.00009 0.00110 -0.00061 0.00050 2.76680 R30 2.64668 -0.00035 -0.00029 -0.00025 -0.00054 2.64613 R31 2.05822 -0.00012 0.00057 -0.00030 0.00027 2.05849 R32 2.53254 -0.00007 -0.00015 0.00001 -0.00014 2.53241 R33 2.09281 0.00008 -0.00007 0.00010 0.00004 2.09284 R34 1.90025 0.00002 0.00015 -0.00008 0.00007 1.90032 R35 1.90330 0.00016 -0.00018 0.00019 0.00001 1.90331 R36 1.89413 -0.00003 -0.00000 -0.00005 -0.00006 1.89407 R37 1.89415 -0.00011 0.00009 -0.00013 -0.00004 1.89411 R38 1.84130 0.00055 -0.00025 0.00046 0.00020 1.84150 R39 1.80915 -0.00001 0.00000 -0.00000 0.00000 1.80915 R40 1.80618 0.00000 -0.00007 0.00005 -0.00002 1.80615 R41 1.80706 -0.00007 0.00003 -0.00008 -0.00006 1.80700 R42 1.80563 -0.00001 -0.00011 0.00000 -0.00011 1.80552 A1 2.10543 0.00000 0.00004 0.00009 0.00011 2.10554 A2 2.08423 -0.00007 0.00030 -0.00040 -0.00009 2.08414 A3 2.09161 0.00007 -0.00033 0.00031 -0.00002 2.09159 A4 1.94136 0.00005 -0.00034 0.00034 0.00000 1.94137 A5 1.94558 -0.00007 0.00009 -0.00013 -0.00004 1.94554 A6 1.90199 0.00006 0.00009 -0.00003 0.00006 1.90204 A7 1.91144 0.00008 -0.00038 0.00034 -0.00004 1.91140 A8 1.89506 -0.00015 0.00073 -0.00062 0.00011 1.89517 A9 1.86618 0.00002 -0.00017 0.00007 -0.00009 1.86609 A10 1.90868 0.00002 0.00061 0.00018 0.00079 1.90947 A11 1.90568 0.00001 -0.00042 0.00024 -0.00018 1.90550 A12 1.87596 -0.00001 0.00056 -0.00031 0.00025 1.87620 A13 1.94005 0.00001 -0.00015 0.00020 0.00005 1.94010 A14 1.93235 -0.00000 -0.00042 -0.00012 -0.00054 1.93180 A15 1.89984 -0.00003 -0.00016 -0.00020 -0.00036 1.89948 A16 1.88653 0.00003 -0.00010 -0.00001 -0.00011 1.88642 A17 1.89909 -0.00005 -0.00016 0.00002 -0.00015 1.89894 A18 1.92618 0.00000 0.00049 -0.00035 0.00014 1.92632 A19 1.93556 0.00005 -0.00025 0.00029 0.00005 1.93561 A20 1.89739 -0.00007 0.00081 -0.00053 0.00028 1.89766 A21 1.91897 0.00004 -0.00076 0.00056 -0.00020 1.91877 A22 1.88553 0.00001 -0.00000 0.00004 0.00004 1.88557 A23 1.89447 -0.00002 0.00009 -0.00005 0.00004 1.89451 A24 1.90929 -0.00003 0.00006 -0.00020 -0.00014 1.90915 A25 1.97748 0.00006 -0.00040 0.00035 -0.00005 1.97743 A26 1.90097 -0.00002 0.00042 -0.00021 0.00021 1.90118 A27 1.89536 -0.00000 -0.00015 0.00005 -0.00010 1.89526 A28 1.92304 -0.00003 0.00021 -0.00000 0.00021 1.92325 A29 1.94908 0.00006 -0.00023 0.00004 -0.00019 1.94889 A30 1.91903 0.00000 0.00003 0.00000 0.00004 1.91907 A31 1.89044 -0.00002 0.00008 -0.00007 0.00001 1.89045 A32 1.92196 0.00002 0.00006 -0.00007 -0.00001 1.92195 A33 1.85916 -0.00004 -0.00017 0.00010 -0.00007 1.85908 A34 1.94488 -0.00002 -0.00009 -0.00003 -0.00012 1.94476 A35 1.91903 0.00003 -0.00000 0.00011 0.00011 1.91914 A36 1.83909 -0.00003 -0.00022 -0.00002 -0.00024 1.83884 A37 1.82825 0.00001 -0.00016 0.00015 -0.00000 1.82825 A38 1.96856 0.00003 0.00041 -0.00010 0.00031 1.96888 A39 1.96628 -0.00001 0.00006 -0.00011 -0.00006 1.96623 A40 1.93040 0.00000 0.00044 -0.00025 0.00019 1.93059 A41 1.88970 -0.00006 0.00011 -0.00021 -0.00010 1.88960 A42 1.92689 -0.00001 -0.00010 0.00001 -0.00010 1.92679 A43 1.92526 0.00006 -0.00015 0.00022 0.00007 1.92533 A44 1.92133 0.00001 -0.00017 0.00018 0.00001 1.92134 A45 1.86909 -0.00001 -0.00013 0.00005 -0.00008 1.86900 A46 1.89444 0.00000 -0.00009 0.00007 -0.00002 1.89442 A47 1.93836 0.00004 -0.00075 0.00030 -0.00045 1.93790 A48 1.91442 0.00003 -0.00030 0.00016 -0.00014 1.91429 A49 1.96214 -0.00003 0.00046 -0.00018 0.00028 1.96242 A50 1.91358 -0.00002 0.00014 -0.00022 -0.00008 1.91350 A51 1.84027 -0.00001 0.00054 -0.00013 0.00040 1.84067 A52 1.89049 0.00001 -0.00068 0.00005 -0.00062 1.88987 A53 1.91636 -0.00002 0.00196 -0.00022 0.00173 1.91809 A54 1.91624 0.00001 -0.00072 0.00030 -0.00042 1.91582 A55 1.88387 -0.00002 -0.00100 -0.00008 -0.00108 1.88278 A56 1.89112 0.00004 -0.00059 0.00032 -0.00027 1.89085 A57 1.96396 -0.00001 0.00093 -0.00036 0.00057 1.96453 A58 1.82116 -0.00005 0.00034 -0.00039 -0.00005 1.82111 A59 1.95162 0.00002 0.00007 0.00001 0.00008 1.95170 A60 1.81745 -0.00003 0.00053 -0.00031 0.00022 1.81768 A61 2.03322 0.00003 -0.00011 0.00020 0.00009 2.03332 A62 1.83583 -0.00001 -0.00060 0.00013 -0.00047 1.83536 A63 1.98432 0.00002 -0.00015 0.00026 0.00011 1.98443 A64 2.16918 -0.00008 -0.00047 -0.00010 -0.00055 2.16862 A65 2.05082 0.00011 0.00024 0.00013 0.00038 2.05120 A66 2.01827 -0.00004 -0.00053 0.00013 -0.00038 2.01788 A67 2.11100 0.00005 0.00069 -0.00004 0.00067 2.11167 A68 2.06457 0.00014 -0.00039 0.00023 -0.00011 2.06446 A69 2.02356 -0.00022 0.00121 -0.00129 -0.00003 2.02353 A70 2.11227 -0.00014 0.00043 -0.00057 -0.00013 2.11214 A71 2.11407 0.00008 -0.00105 0.00051 -0.00054 2.11354 A72 2.05554 0.00006 0.00058 0.00010 0.00069 2.05623 A73 1.95618 -0.00006 0.00046 -0.00037 0.00009 1.95627 A74 1.97392 -0.00002 0.00018 -0.00013 0.00005 1.97396 A75 1.77781 -0.00018 0.00101 -0.00107 -0.00006 1.77775 A76 1.90226 0.00001 -0.00005 0.00012 0.00007 1.90233 A77 1.94396 0.00006 0.00014 0.00007 0.00021 1.94417 A78 1.90385 0.00015 -0.00047 0.00042 -0.00005 1.90381 A79 1.89126 0.00005 0.00002 0.00019 0.00021 1.89147 D1 -0.23680 0.00002 -0.00168 0.00039 -0.00129 -0.23809 D2 -3.04626 0.00004 0.00095 -0.00023 0.00073 -3.04553 D3 2.97153 0.00002 -0.00183 0.00041 -0.00143 2.97009 D4 0.16206 0.00004 0.00081 -0.00021 0.00059 0.16266 D5 0.33671 0.00002 -0.00245 0.00033 -0.00212 0.33459 D6 3.03207 -0.00013 0.00196 -0.00274 -0.00080 3.03127 D7 -2.87189 0.00001 -0.00227 0.00029 -0.00198 -2.87388 D8 -0.17653 -0.00014 0.00213 -0.00279 -0.00066 -0.17720 D9 3.11391 0.00000 -0.00083 0.00057 -0.00026 3.11365 D10 0.02835 0.00001 -0.00035 -0.00041 -0.00076 0.02760 D11 0.03852 0.00001 -0.00099 0.00059 -0.00040 0.03812 D12 -3.04704 0.00001 -0.00051 -0.00039 -0.00090 -3.04794 D13 -1.10058 -0.00005 0.00013 -0.00012 0.00001 -1.10057 D14 2.97030 -0.00006 -0.00001 -0.00011 -0.00012 2.97019 D15 0.82054 -0.00009 -0.00021 -0.00023 -0.00044 0.82010 D16 1.03828 0.00004 -0.00053 0.00047 -0.00006 1.03821 D17 -1.17402 0.00003 -0.00067 0.00048 -0.00019 -1.17422 D18 2.95940 0.00000 -0.00088 0.00036 -0.00052 2.95888 D19 3.09392 0.00007 -0.00062 0.00046 -0.00017 3.09375 D20 0.88162 0.00005 -0.00077 0.00047 -0.00030 0.88132 D21 -1.26815 0.00002 -0.00097 0.00035 -0.00062 -1.26877 D22 1.10947 -0.00002 0.00012 0.00010 0.00022 1.10969 D23 -1.04896 -0.00002 0.00050 -0.00020 0.00030 -1.04866 D24 -3.08091 -0.00000 0.00050 -0.00013 0.00037 -3.08054 D25 -1.11493 -0.00002 0.00008 -0.00026 -0.00018 -1.11511 D26 1.04102 0.00006 -0.00055 0.00032 -0.00023 1.04079 D27 3.09116 -0.00007 0.00002 -0.00019 -0.00017 3.09099 D28 -0.49653 0.00005 -0.00394 0.00181 -0.00213 -0.49866 D29 -2.61370 0.00004 -0.00403 0.00179 -0.00224 -2.61594 D30 1.60860 0.00001 -0.00388 0.00168 -0.00220 1.60640 D31 1.01532 -0.00001 0.00424 -0.00231 0.00194 1.01726 D32 3.03451 0.00000 0.00400 -0.00207 0.00193 3.03644 D33 -1.12532 -0.00001 0.00393 -0.00215 0.00178 -1.12354 D34 -1.11091 -0.00005 0.00431 -0.00282 0.00149 -1.10942 D35 0.90827 -0.00003 0.00406 -0.00258 0.00149 0.90976 D36 3.03163 -0.00004 0.00400 -0.00267 0.00133 3.03296 D37 3.11407 -0.00001 0.00441 -0.00253 0.00188 3.11594 D38 -1.14993 0.00001 0.00416 -0.00229 0.00187 -1.14806 D39 0.97342 -0.00000 0.00410 -0.00238 0.00172 0.97514 D40 -2.78068 0.00006 0.02618 0.00166 0.02784 -2.75285 D41 -0.67527 0.00009 0.02596 0.00220 0.02817 -0.64711 D42 1.43863 0.00006 0.02537 0.00200 0.02738 1.46601 D43 1.08063 0.00001 -0.00022 0.00004 -0.00018 1.08045 D44 -3.05178 0.00007 -0.00066 0.00046 -0.00020 -3.05198 D45 -0.98636 0.00004 -0.00075 0.00038 -0.00037 -0.98673 D46 -1.02271 -0.00004 0.00024 -0.00032 -0.00008 -1.02279 D47 1.12807 0.00002 -0.00020 0.00010 -0.00010 1.12797 D48 -3.08970 -0.00001 -0.00029 0.00002 -0.00028 -3.08997 D49 -3.12971 -0.00007 0.00098 -0.00080 0.00017 -3.12953 D50 -0.97893 -0.00000 0.00055 -0.00038 0.00016 -0.97877 D51 1.08649 -0.00004 0.00045 -0.00047 -0.00002 1.08647 D52 -1.07438 0.00001 0.00031 -0.00032 -0.00000 -1.07438 D53 3.04329 0.00003 0.00029 -0.00033 -0.00004 3.04325 D54 1.01604 -0.00000 0.00025 -0.00044 -0.00019 1.01585 D55 1.00601 -0.00001 -0.00010 -0.00013 -0.00023 1.00578 D56 -1.15951 0.00001 -0.00012 -0.00014 -0.00027 -1.15977 D57 3.09643 -0.00002 -0.00016 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3.09262 D94 -0.99819 0.00002 -0.00004 -0.00003 -0.00007 -0.99826 D95 -3.07243 -0.00001 0.00010 -0.00024 -0.00013 -3.07257 D96 1.06624 -0.00002 -0.00010 -0.00014 -0.00025 1.06600 D97 -1.02697 0.00000 -0.00008 -0.00009 -0.00016 -1.02714 D98 1.09372 -0.00001 0.00009 -0.00011 -0.00001 1.09371 D99 -3.12241 -0.00001 0.00012 -0.00018 -0.00006 -3.12247 D100 3.10803 -0.00000 0.00021 -0.00003 0.00018 3.10821 D101 -1.06379 0.00004 0.00035 -0.00003 0.00032 -1.06347 D102 0.97716 -0.00000 0.00020 -0.00009 0.00010 0.97726 D103 -1.08354 -0.00001 0.00001 0.00008 0.00009 -1.08345 D104 1.02783 0.00003 0.00016 0.00008 0.00023 1.02806 D105 3.06877 -0.00001 -0.00000 0.00002 0.00002 3.06879 D106 1.06244 0.00002 0.00045 -0.00000 0.00044 1.06289 D107 -3.10938 0.00006 0.00059 -0.00001 0.00058 -3.10879 D108 -1.06843 0.00002 0.00044 -0.00007 0.00037 -1.06806 D109 -3.06072 -0.00003 -0.00527 -0.00024 -0.00551 -3.06623 D110 1.09710 0.00001 -0.00525 -0.00013 -0.00538 1.09171 D111 -0.96832 -0.00001 -0.00538 -0.00018 -0.00556 -0.97388 D112 1.10638 0.00002 -0.00020 0.00028 0.00008 1.10646 D113 -3.02553 0.00004 -0.00091 0.00058 -0.00032 -3.02586 D114 -0.98457 -0.00001 0.00013 0.00017 0.00030 -0.98427 D115 -0.98374 0.00005 -0.00051 0.00055 0.00004 -0.98371 D116 1.16753 0.00007 -0.00122 0.00085 -0.00037 1.16717 D117 -3.07469 0.00002 -0.00018 0.00044 0.00026 -3.07443 D118 -3.04267 0.00001 -0.00015 0.00024 0.00009 -3.04258 D119 -0.89140 0.00004 -0.00086 0.00055 -0.00031 -0.89171 D120 1.14957 -0.00001 0.00018 0.00013 0.00031 1.14988 D121 -1.06044 -0.00000 -0.00004 0.00001 -0.00003 -1.06047 D122 1.05411 0.00000 0.00047 -0.00028 0.00019 1.05430 D123 -3.13829 0.00004 0.00010 0.00009 0.00019 -3.13810 D124 -0.84941 -0.00008 -0.00239 -0.00007 -0.00246 -0.85188 D125 -2.90269 -0.00005 -0.00190 0.00012 -0.00178 -2.90447 D126 1.21253 -0.00003 -0.00391 0.00052 -0.00339 1.20914 D127 -2.97592 -0.00008 -0.00206 -0.00024 -0.00231 -2.97822 D128 1.25399 -0.00006 -0.00157 -0.00005 -0.00162 1.25237 D129 -0.91397 -0.00003 -0.00358 0.00034 -0.00323 -0.91720 D130 1.22304 -0.00003 -0.00283 0.00020 -0.00262 1.22042 D131 -0.83024 -0.00000 -0.00233 0.00039 -0.00194 -0.83218 D132 -2.99820 0.00002 -0.00434 0.00079 -0.00355 -3.00175 D133 0.50646 -0.00001 0.00420 -0.00066 0.00354 0.51000 D134 -2.96170 0.00000 0.00174 -0.00005 0.00168 -2.96002 D135 2.58041 -0.00004 0.00559 -0.00093 0.00466 2.58507 D136 -0.88774 -0.00003 0.00313 -0.00033 0.00280 -0.88494 D137 -1.57142 -0.00004 0.00577 -0.00123 0.00454 -1.56687 D138 1.24361 -0.00003 0.00331 -0.00062 0.00269 1.24630 D139 -2.33370 0.00001 0.01652 -0.00033 0.01619 -2.31750 D140 1.89210 0.00002 0.01682 -0.00022 0.01660 1.90869 D141 -0.19374 -0.00000 0.01764 -0.00035 0.01730 -0.17644 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.027277 0.001800 NO RMS Displacement 0.003255 0.001200 NO Predicted change in Energy=-4.085601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.672200 -0.816072 -2.144950 2 6 0 -4.995006 -3.528887 1.417580 3 6 0 -3.867001 -6.694180 0.612350 4 6 0 -5.212606 -2.833215 -0.923350 5 6 0 -6.101374 -4.055306 -1.164134 6 6 0 -5.717518 -5.134066 -0.134930 7 6 0 -4.265255 -5.602764 -0.370495 8 6 0 -3.402925 -4.343257 -0.137352 9 6 0 -3.758774 -3.251397 -1.149780 10 6 0 -2.827255 -2.054375 -1.063126 11 6 0 -5.427455 -2.335399 0.540808 12 7 0 -3.375349 -0.984445 -1.898894 13 7 0 -5.544496 -1.774415 -1.860071 14 7 0 -5.084671 0.297928 -2.753484 15 8 0 -5.819694 -4.648277 1.197617 16 8 0 -3.634436 -3.885352 1.180008 17 8 0 -5.088064 -3.172285 2.727775 18 8 0 -7.451347 -3.653348 -1.074398 19 8 0 -4.072096 -6.165308 -1.653280 20 8 0 -1.567029 -2.393454 -1.570692 21 8 0 -4.793553 -1.206841 0.887753 22 8 0 -4.753481 -7.789757 0.482956 23 1 0 -3.886752 -6.290173 1.622358 24 1 0 -2.841597 -6.995661 0.372073 25 1 0 -5.919062 -4.444761 -2.172167 26 1 0 -6.400160 -5.978358 -0.209672 27 1 0 -2.343629 -4.589497 -0.209259 28 1 0 -3.641007 -3.639778 -2.166113 29 1 0 -2.781391 -1.696888 -0.035172 30 1 0 -6.526083 -2.287225 0.672026 31 1 0 -2.767152 -0.198661 -2.053445 32 1 0 -6.525586 -1.574814 -1.969831 33 1 0 -6.052663 0.439031 -2.971853 34 1 0 -4.431636 0.998556 -3.048968 35 1 0 -8.011462 -4.378192 -1.352622 36 1 0 -4.235533 -5.524401 -2.343232 37 1 0 -0.893709 -2.093987 -0.961328 38 1 0 -4.730251 -8.293435 1.294519 39 1 0 -4.938714 -2.210288 2.684561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.489454 0.000000 3 C 6.542415 3.455411 0.000000 4 C 2.419341 2.451788 4.367617 0.000000 5 C 3.673850 2.857694 3.887412 1.530161 0.000000 6 C 4.876263 2.347107 2.533140 2.484040 1.539587 7 C 5.121202 2.833851 1.521768 2.978846 2.528997 8 C 4.252357 2.369754 2.510828 2.484545 2.901521 9 C 2.784873 2.862973 3.869053 1.529632 2.476742 10 C 2.471348 3.609326 5.041437 2.513171 3.838461 11 C 3.176800 1.542776 4.630238 1.561326 2.513777 12 N 1.330682 4.482909 6.256927 2.783010 4.171483 13 N 1.326829 3.758073 5.755949 1.452121 2.448859 14 N 1.334707 5.661302 7.855007 3.629024 4.744509 15 O 5.212992 1.407667 2.888125 2.856835 2.451290 16 O 4.642497 1.426415 2.875036 2.832265 3.407296 17 O 5.428456 1.361042 4.285996 3.668950 4.117461 18 O 4.113377 3.501293 4.993928 2.389015 1.411400 19 O 5.405200 4.151224 2.335562 3.596721 2.968054 20 O 3.529871 4.687218 5.343387 3.728629 4.846372 21 O 3.060182 2.390230 5.571825 2.469979 3.746250 22 O 7.452836 4.368852 1.415230 5.172601 4.298354 23 H 6.691437 2.982425 1.087992 4.493226 4.202823 24 H 6.919092 4.212930 1.095481 4.962435 4.650996 25 H 3.837028 3.818244 4.126061 2.157708 1.095921 26 H 5.777571 3.259189 2.757719 3.436792 2.167578 27 H 4.838169 3.286533 2.724958 3.438819 3.913795 28 H 3.006181 3.832554 4.135251 2.159844 2.688872 29 H 2.966843 3.219752 5.154683 2.826819 4.225989 30 H 3.679202 2.107552 5.147381 2.137417 2.584177 31 H 2.004689 5.301109 7.106891 3.768055 5.175097 32 H 2.010322 4.199481 6.320099 2.098241 2.642338 33 H 2.040767 6.010836 8.276855 3.950906 4.844512 34 H 2.041567 6.384762 8.538281 4.450914 5.646428 35 H 4.946429 4.182624 5.138236 3.225651 1.946335 36 H 4.732690 4.324648 3.199947 3.195813 2.651391 37 H 4.160651 4.953663 5.699009 4.381868 5.568454 38 H 8.230691 4.773485 1.941178 5.913173 5.087897 39 H 5.033790 1.829512 5.054494 3.671522 4.423610 6 7 8 9 10 6 C 0.000000 7 C 1.544097 0.000000 8 C 2.445961 1.544126 0.000000 9 C 2.900179 2.528386 1.530947 0.000000 10 C 4.324311 3.890841 2.535239 1.519243 0.000000 11 C 2.893665 3.585646 2.930890 2.545906 3.067999 12 N 5.081011 4.945382 3.792810 2.418110 1.464126 13 N 3.780649 4.302506 3.762052 2.423797 2.845505 14 N 6.063322 6.416249 5.586861 4.114314 3.672407 15 O 1.422010 2.405473 2.777760 3.421833 4.560041 16 O 2.761807 2.398227 1.413757 2.417700 3.005939 17 O 3.527021 4.022874 3.524176 4.099842 4.553230 18 O 2.466027 3.800906 4.212333 3.715150 4.892757 19 O 2.465007 1.413968 2.462864 2.973644 4.335629 20 O 5.176768 4.361257 3.037550 2.391020 1.400274 21 O 4.162054 4.602872 3.580753 3.066353 2.896648 22 O 2.892031 2.397849 3.753284 4.924630 6.244623 23 H 2.788611 2.141789 2.668549 4.115251 5.126046 24 H 3.463165 2.125646 2.758596 4.144486 5.145514 25 H 2.160114 2.705933 3.237549 2.671374 4.062412 26 H 1.088308 2.173650 3.414996 3.911142 5.375097 27 H 3.418363 2.178383 1.089914 2.162805 2.718423 28 H 3.266573 2.732626 2.160426 1.094368 2.095776 29 H 4.521613 4.191677 2.720297 2.148052 1.089307 30 H 3.067484 4.146202 3.825765 3.450595 4.092225 31 H 6.061648 5.854995 4.610130 3.334535 2.104286 32 H 4.085109 4.887879 4.557770 3.337464 3.837936 33 H 6.262577 6.816538 6.158392 4.711809 4.501508 34 H 6.910438 7.125961 6.170147 4.703377 3.979698 35 H 2.704866 4.061800 4.766206 4.404109 5.688580 36 H 2.687980 1.974516 2.637090 2.611163 3.957651 37 H 5.761436 4.901828 3.469051 3.095756 1.936628 38 H 3.605501 3.198157 4.406354 5.686872 6.935831 39 H 4.135764 4.614738 3.856345 4.144676 4.304384 11 12 13 14 15 11 C 0.000000 12 N 3.462421 0.000000 13 N 2.468323 2.308843 0.000000 14 N 4.231344 2.301432 2.303092 0.000000 15 O 2.436114 5.383945 4.205267 6.373100 0.000000 16 O 2.454761 4.238162 4.164909 5.922447 2.314674 17 O 2.366092 5.396860 4.817749 6.487418 2.248381 18 O 2.905514 4.941314 2.789938 4.902353 2.968876 19 O 4.617274 5.233270 4.635803 6.633942 3.671934 20 O 4.400533 2.315824 4.035739 4.584358 5.552740 21 O 1.340092 3.134671 2.904581 3.950656 3.604506 22 O 5.496145 7.340621 6.503831 8.717504 3.393589 23 H 4.379927 6.388388 5.938645 7.999130 2.571477 24 H 5.332277 6.448015 6.288843 8.246025 3.880825 25 H 3.471500 4.303364 2.714489 4.850489 3.377386 26 H 3.844544 6.078002 4.596641 6.898786 2.021514 27 H 3.892755 4.112871 4.571150 6.154130 3.750438 28 H 3.495744 2.681934 2.682632 4.234938 4.132606 29 H 2.782284 2.081783 3.312252 4.083333 4.411547 30 H 1.107485 4.270127 2.763694 4.527119 2.519880 31 H 4.286375 1.005608 3.199067 2.471346 6.299722 32 H 2.843886 3.205863 1.007187 2.489480 4.469585 33 H 4.519639 3.216448 2.528564 1.002299 6.581752 34 H 4.999340 2.524025 3.215789 1.002320 7.200479 35 H 3.799365 5.771436 3.622580 5.691628 3.373501 36 H 4.461849 4.642042 4.001153 5.898209 3.976779 37 H 4.782211 2.875526 4.747597 5.147547 5.954054 38 H 6.045856 8.090425 7.287803 9.503866 3.805714 39 H 2.202317 4.995483 4.605501 5.990391 2.988464 16 17 18 19 20 16 O 0.000000 17 O 2.239884 0.000000 18 O 4.439029 4.502560 0.000000 19 O 3.662958 5.402224 4.250222 0.000000 20 O 3.750504 5.610801 6.038115 4.528693 0.000000 21 O 2.933153 2.708392 4.110876 5.618162 4.226401 22 O 4.120985 5.145115 5.178196 2.768867 6.594773 23 H 2.458150 3.519421 5.189574 3.283253 5.546270 24 H 3.309891 5.021370 5.874788 2.511109 5.155499 25 H 4.095061 5.130223 2.044340 2.576977 4.848693 26 H 3.736456 4.268985 2.694145 2.745694 6.169527 27 H 2.022885 4.262227 5.264373 2.748813 2.698002 28 H 3.355127 5.124711 3.963675 2.612879 2.491833 29 H 2.644565 3.889911 5.168773 4.924527 2.077908 30 H 3.342705 2.660327 2.402582 5.144767 5.443647 31 H 4.979869 6.090085 5.902125 6.120775 2.547638 32 H 4.859920 5.165839 2.445227 5.214639 5.041505 33 H 6.464214 6.815998 4.722734 7.019870 5.486997 34 H 6.509402 7.155248 5.887086 7.307404 4.679423 35 H 5.080892 5.162374 0.957360 4.336218 6.746663 36 H 3.932050 5.654588 3.930933 0.955775 4.185757 37 H 3.912275 5.689008 6.741439 5.211199 0.956225 38 H 4.543690 5.329956 5.877631 3.694809 7.281840 39 H 2.602049 0.974480 4.746105 5.933808 5.432217 21 22 23 24 25 21 O 0.000000 22 O 6.595472 0.000000 23 H 5.215573 2.073211 0.000000 24 H 6.130783 2.073206 1.775747 0.000000 25 H 4.594998 4.426879 4.683402 4.738253 0.000000 26 H 5.152950 2.544102 3.125825 3.746559 2.536682 27 H 4.318324 4.065490 2.937406 2.524984 4.081382 28 H 4.071074 5.047523 4.630065 4.282919 2.416107 29 H 2.267318 6.425001 5.006745 5.314741 4.686420 30 H 2.053151 5.784092 4.888026 5.986216 3.621169 31 H 3.711250 8.246427 7.202191 7.217194 5.289423 32 H 3.361715 6.912456 6.488597 6.960020 2.940307 33 H 4.380732 9.018677 8.430904 8.761703 4.950634 34 H 4.526868 9.476946 8.674316 8.839641 5.710596 35 H 5.042984 5.061873 5.433177 6.045926 2.248160 36 H 5.421437 3.658885 4.053882 3.388295 2.007276 37 H 4.406235 7.030333 5.765563 5.440463 5.678595 38 H 7.098541 0.955441 2.198187 2.470251 5.314460 39 H 2.063128 6.000987 4.345154 5.713606 5.435233 26 27 28 29 30 26 H 0.000000 27 H 4.287700 0.000000 28 H 4.112121 2.532673 0.000000 29 H 5.608647 2.930721 3.009098 0.000000 30 H 3.797066 4.854899 4.267095 3.856339 0.000000 31 H 7.071289 4.781195 3.552126 2.513626 5.091155 32 H 4.743953 5.447632 3.552943 4.216255 2.736227 33 H 6.995233 6.831907 4.806453 4.887481 4.575419 34 H 7.785500 6.606818 4.787344 4.367115 5.387844 35 H 2.542274 5.785867 4.506430 6.023181 3.267674 36 H 3.073070 3.001198 1.984096 4.700163 4.981738 37 H 6.780436 2.982523 3.374703 2.139812 5.867608 38 H 3.226573 4.655800 5.900759 7.005753 6.299768 39 H 4.970991 4.557334 5.220778 3.509212 2.564363 31 32 33 34 35 31 H 0.000000 32 H 4.003326 0.000000 33 H 3.470549 2.298538 0.000000 34 H 2.279233 3.488753 1.716608 0.000000 35 H 6.742583 3.232292 5.446508 6.678486 0.000000 36 H 5.532055 4.580722 6.265753 6.563954 4.068506 37 H 2.880063 5.744968 6.088776 5.141885 7.485527 38 H 8.977081 7.682388 9.808501 10.261391 5.753506 39 H 5.586683 4.958362 6.344667 6.589929 5.517285 36 37 38 39 36 H 0.000000 37 H 4.984495 0.000000 38 H 4.598426 7.631583 0.000000 39 H 6.062715 5.446842 6.243425 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111399 0.025097 0.632048 2 6 0 0.790245 0.991507 -1.367555 3 6 0 3.303996 -1.019794 -0.112331 4 6 0 -0.745143 0.506043 0.481275 5 6 0 0.345876 0.956181 1.455157 6 6 0 1.710419 0.737209 0.776628 7 6 0 1.946901 -0.768389 0.528658 8 6 0 0.820406 -1.188994 -0.440066 9 6 0 -0.551603 -0.986543 0.208317 10 6 0 -1.682645 -1.536108 -0.644221 11 6 0 -0.616863 1.334427 -0.835943 12 7 0 -2.952177 -1.100920 -0.058929 13 7 0 -2.058989 0.706505 1.066320 14 7 0 -4.342432 0.428191 0.953789 15 8 0 1.790552 1.413653 -0.471617 16 8 0 0.929330 -0.406789 -1.612670 17 8 0 0.979665 1.623120 -2.558194 18 8 0 0.106682 2.302079 1.806432 19 8 0 1.950237 -1.526575 1.722160 20 8 0 -1.657635 -2.936016 -0.624284 21 8 0 -1.562703 1.132813 -1.763619 22 8 0 4.322062 -0.503941 0.724518 23 1 0 3.327797 -0.551514 -1.094102 24 1 0 3.415116 -2.102777 -0.234313 25 1 0 0.298044 0.344321 2.363112 26 1 0 2.504669 1.143206 1.400124 27 1 0 0.943996 -2.230331 -0.737145 28 1 0 -0.599113 -1.542565 1.149711 29 1 0 -1.613751 -1.131237 -1.653143 30 1 0 -0.532693 2.388854 -0.507886 31 1 0 -3.776775 -1.534265 -0.437738 32 1 0 -2.216015 1.601631 1.500508 33 1 0 -4.488965 1.259674 1.493944 34 1 0 -5.146879 -0.115045 0.703984 35 1 0 0.703359 2.550580 2.512662 36 1 0 1.104423 -1.483167 2.165129 37 1 0 -1.742656 -3.262938 -1.518856 38 1 0 5.099090 -0.346313 0.191370 39 1 0 0.068897 1.684887 -2.899220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4890209 0.2581687 0.2450600 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.3547204218 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.3158575169 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111262. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.06D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000175 0.000103 0.000081 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17467707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2396 2175. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2355 1087. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1195.57260115 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111262. 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 -0.000066909 -0.000040892 0.000071699 2 6 0.000133410 -0.000323964 0.000005997 3 6 -0.000254610 -0.000162398 0.000020163 4 6 0.000170489 0.000020496 0.000326245 5 6 -0.000142384 -0.000098028 0.000096281 6 6 -0.000107710 0.000075634 -0.000110307 7 6 0.000113880 0.000218661 0.000133861 8 6 0.000119479 -0.000009007 -0.000036910 9 6 -0.000369545 0.000295515 -0.000217249 10 6 -0.000080771 0.000182109 -0.000035459 11 6 0.000007579 0.000437324 -0.000280287 12 7 0.000109858 -0.000057328 0.000058237 13 7 0.000270697 -0.000189418 -0.000461315 14 7 0.000310824 0.000107734 -0.000104304 15 8 -0.000052008 0.000045500 0.000295300 16 8 -0.000005954 0.000009070 0.000067892 17 8 -0.000093848 -0.000702795 0.000029031 18 8 0.000015608 0.000031032 -0.000020090 19 8 0.000079987 -0.000081493 -0.000079085 20 8 -0.000175672 0.000055068 0.000230628 21 8 0.000049505 -0.000046404 -0.000005939 22 8 0.000214489 0.000045219 0.000017398 23 1 0.000110583 -0.000010768 0.000020961 24 1 -0.000019868 0.000009732 -0.000033832 25 1 0.000001822 0.000009183 0.000023163 26 1 0.000034463 0.000023951 0.000003903 27 1 -0.000024793 -0.000011529 0.000023176 28 1 0.000051925 -0.000017487 -0.000004552 29 1 0.000091601 -0.000083751 -0.000171274 30 1 -0.000063971 -0.000058066 0.000030106 31 1 0.000032329 -0.000014742 0.000078534 32 1 -0.000204425 -0.000031921 0.000279787 33 1 0.000000900 -0.000057382 0.000024381 34 1 -0.000119968 -0.000030847 -0.000014228 35 1 -0.000000569 0.000018194 -0.000021259 36 1 -0.000007256 -0.000013317 -0.000027700 37 1 0.000002984 -0.000046869 -0.000095721 38 1 -0.000102598 0.000042269 0.000029800 39 1 -0.000029554 0.000461713 -0.000147031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702795 RMS 0.000155025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454225 RMS 0.000070379 Search for a local minimum. Step number 20 out of a maximum of 234 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 12 13 14 15 16 17 18 19 20 DE= -5.13D-06 DEPred=-4.09D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 5.0454D+00 1.7766D-01 Trust test= 1.25D+00 RLast= 5.92D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00364 0.00543 0.00762 0.00807 Eigenvalues --- 0.00855 0.00900 0.01027 0.01212 0.01268 Eigenvalues --- 0.01381 0.01584 0.01672 0.02004 0.02062 Eigenvalues --- 0.02599 0.02931 0.03202 0.03470 0.03671 Eigenvalues --- 0.04321 0.04358 0.04698 0.04864 0.05054 Eigenvalues --- 0.05126 0.05301 0.05397 0.05538 0.05887 Eigenvalues --- 0.05960 0.06043 0.06089 0.06198 0.06298 Eigenvalues --- 0.06634 0.06729 0.06876 0.07139 0.07422 Eigenvalues --- 0.07618 0.07812 0.08547 0.08751 0.09422 Eigenvalues --- 0.10150 0.10567 0.10943 0.11128 0.11471 Eigenvalues --- 0.12750 0.13485 0.13738 0.13944 0.14543 Eigenvalues --- 0.15328 0.15793 0.15846 0.15980 0.16092 Eigenvalues --- 0.16146 0.16449 0.16483 0.17002 0.19041 Eigenvalues --- 0.19520 0.21897 0.22137 0.23159 0.24030 Eigenvalues --- 0.25390 0.25573 0.26156 0.26700 0.27358 Eigenvalues --- 0.28597 0.30392 0.30802 0.32104 0.32859 Eigenvalues --- 0.33370 0.34821 0.35395 0.36614 0.37118 Eigenvalues --- 0.37200 0.37231 0.37233 0.37239 0.37302 Eigenvalues --- 0.37318 0.37872 0.38500 0.39610 0.40294 Eigenvalues --- 0.40787 0.42794 0.45540 0.47551 0.47733 Eigenvalues --- 0.47995 0.48220 0.49885 0.53583 0.55427 Eigenvalues --- 0.55464 0.55517 0.55651 0.56849 0.61055 Eigenvalues --- 0.65784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.85488880D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.00781 -2.00000 0.98376 0.14656 0.02112 RFO-DIIS coefs: -0.15923 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00411061 RMS(Int)= 0.00006338 Iteration 2 RMS(Cart)= 0.00006371 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51463 -0.00004 0.00010 0.00013 0.00022 2.51485 R2 2.50734 0.00012 0.00004 -0.00021 -0.00017 2.50717 R3 2.52223 0.00000 -0.00001 0.00016 0.00014 2.52237 R4 2.91542 0.00034 0.00022 0.00035 0.00057 2.91599 R5 2.66010 -0.00016 -0.00004 -0.00008 -0.00011 2.65999 R6 2.69553 -0.00002 -0.00004 0.00016 0.00012 2.69566 R7 2.57200 -0.00017 0.00004 -0.00007 -0.00002 2.57197 R8 2.87573 0.00007 0.00007 0.00029 0.00037 2.87609 R9 2.67440 -0.00015 -0.00003 -0.00009 -0.00012 2.67427 R10 2.05601 0.00001 -0.00002 -0.00014 -0.00016 2.05585 R11 2.07016 -0.00001 0.00000 0.00001 0.00001 2.07017 R12 2.89158 0.00008 0.00006 0.00011 0.00017 2.89176 R13 2.89059 -0.00019 -0.00015 -0.00006 -0.00021 2.89037 R14 2.95048 -0.00006 -0.00019 0.00053 0.00034 2.95082 R15 2.74411 -0.00003 0.00012 -0.00012 0.00001 2.74412 R16 2.90940 -0.00000 -0.00004 -0.00001 -0.00004 2.90936 R17 2.66716 -0.00001 -0.00004 -0.00009 -0.00013 2.66703 R18 2.07099 -0.00002 -0.00000 0.00007 0.00007 2.07106 R19 2.91792 0.00011 -0.00003 -0.00000 -0.00003 2.91789 R20 2.68721 0.00002 0.00003 0.00008 0.00011 2.68733 R21 2.05660 -0.00004 -0.00001 0.00002 0.00001 2.05661 R22 2.91798 -0.00004 0.00002 -0.00026 -0.00024 2.91773 R23 2.67201 0.00015 0.00006 0.00008 0.00014 2.67215 R24 2.89307 0.00010 0.00001 -0.00016 -0.00014 2.89293 R25 2.67161 -0.00002 0.00000 0.00017 0.00018 2.67179 R26 2.05964 -0.00002 -0.00000 0.00007 0.00006 2.05970 R27 2.87095 -0.00006 -0.00004 0.00019 0.00015 2.87110 R28 2.06806 0.00002 0.00000 0.00008 0.00008 2.06814 R29 2.76680 -0.00025 -0.00007 -0.00004 -0.00011 2.76669 R30 2.64613 -0.00021 0.00003 -0.00064 -0.00061 2.64553 R31 2.05849 -0.00018 -0.00005 0.00008 0.00003 2.05852 R32 2.53241 -0.00002 -0.00008 -0.00016 -0.00024 2.53217 R33 2.09284 0.00007 0.00002 0.00011 0.00013 2.09297 R34 1.90032 -0.00000 0.00001 0.00005 0.00006 1.90039 R35 1.90331 0.00016 0.00007 0.00016 0.00023 1.90354 R36 1.89407 -0.00001 0.00002 -0.00008 -0.00005 1.89402 R37 1.89411 -0.00010 -0.00002 -0.00012 -0.00014 1.89397 R38 1.84150 0.00045 0.00016 0.00055 0.00071 1.84221 R39 1.80915 -0.00001 -0.00000 -0.00000 -0.00000 1.80915 R40 1.80615 0.00001 -0.00000 0.00000 0.00000 1.80616 R41 1.80700 -0.00007 -0.00002 -0.00010 -0.00012 1.80688 R42 1.80552 -0.00000 -0.00001 -0.00013 -0.00015 1.80537 A1 2.10554 -0.00002 -0.00002 0.00020 0.00018 2.10573 A2 2.08414 -0.00007 0.00013 -0.00031 -0.00018 2.08396 A3 2.09159 0.00009 -0.00014 0.00011 -0.00003 2.09156 A4 1.94137 0.00006 0.00005 0.00020 0.00025 1.94162 A5 1.94554 -0.00008 -0.00004 -0.00016 -0.00020 1.94534 A6 1.90204 0.00008 -0.00007 -0.00004 -0.00011 1.90194 A7 1.91140 0.00010 -0.00003 0.00022 0.00019 1.91160 A8 1.89517 -0.00018 0.00008 -0.00022 -0.00014 1.89503 A9 1.86609 0.00002 0.00000 -0.00001 -0.00000 1.86609 A10 1.90947 0.00004 0.00019 0.00108 0.00128 1.91074 A11 1.90550 0.00001 0.00004 -0.00005 -0.00001 1.90549 A12 1.87620 -0.00003 -0.00013 -0.00001 -0.00014 1.87607 A13 1.94010 0.00000 0.00006 0.00021 0.00027 1.94037 A14 1.93180 -0.00001 -0.00011 -0.00072 -0.00084 1.93097 A15 1.89948 -0.00002 -0.00006 -0.00052 -0.00058 1.89890 A16 1.88642 0.00003 0.00007 -0.00006 0.00001 1.88643 A17 1.89894 -0.00005 -0.00013 -0.00012 -0.00025 1.89869 A18 1.92632 -0.00000 -0.00005 -0.00013 -0.00018 1.92614 A19 1.93561 0.00005 0.00003 0.00022 0.00026 1.93586 A20 1.89766 -0.00009 -0.00007 -0.00012 -0.00019 1.89747 A21 1.91877 0.00005 0.00015 0.00020 0.00035 1.91912 A22 1.88557 0.00001 0.00007 0.00006 0.00013 1.88570 A23 1.89451 -0.00002 -0.00006 0.00007 0.00001 1.89452 A24 1.90915 -0.00003 -0.00005 -0.00029 -0.00034 1.90882 A25 1.97743 0.00006 0.00004 0.00020 0.00024 1.97767 A26 1.90118 -0.00002 -0.00000 0.00011 0.00011 1.90129 A27 1.89526 -0.00001 -0.00000 -0.00016 -0.00016 1.89510 A28 1.92325 -0.00004 -0.00004 0.00031 0.00027 1.92351 A29 1.94889 0.00007 0.00004 -0.00016 -0.00012 1.94877 A30 1.91907 0.00000 0.00008 0.00006 0.00014 1.91921 A31 1.89045 -0.00002 -0.00002 -0.00015 -0.00016 1.89029 A32 1.92195 0.00003 -0.00009 -0.00006 -0.00015 1.92180 A33 1.85908 -0.00004 0.00003 -0.00001 0.00002 1.85910 A34 1.94476 -0.00001 -0.00003 -0.00017 -0.00020 1.94456 A35 1.91914 0.00002 0.00012 0.00008 0.00020 1.91934 A36 1.83884 -0.00002 -0.00012 -0.00037 -0.00049 1.83835 A37 1.82825 0.00001 0.00001 0.00014 0.00015 1.82840 A38 1.96888 0.00002 -0.00001 0.00039 0.00037 1.96925 A39 1.96623 -0.00001 0.00004 -0.00007 -0.00002 1.96620 A40 1.93059 -0.00001 0.00001 0.00016 0.00018 1.93076 A41 1.88960 -0.00005 0.00003 -0.00039 -0.00036 1.88924 A42 1.92679 -0.00001 0.00002 -0.00009 -0.00007 1.92672 A43 1.92533 0.00006 -0.00007 0.00024 0.00017 1.92550 A44 1.92134 0.00001 0.00003 0.00013 0.00016 1.92149 A45 1.86900 -0.00000 -0.00002 -0.00006 -0.00008 1.86892 A46 1.89442 0.00000 0.00004 -0.00001 0.00003 1.89445 A47 1.93790 0.00004 0.00005 -0.00027 -0.00021 1.93769 A48 1.91429 0.00004 0.00007 0.00008 0.00015 1.91444 A49 1.96242 -0.00004 -0.00006 0.00012 0.00006 1.96248 A50 1.91350 -0.00003 -0.00007 -0.00020 -0.00027 1.91323 A51 1.84067 -0.00002 -0.00003 0.00028 0.00025 1.84092 A52 1.88987 0.00004 -0.00007 -0.00048 -0.00055 1.88931 A53 1.91809 -0.00005 -0.00004 0.00156 0.00152 1.91961 A54 1.91582 0.00001 -0.00006 -0.00011 -0.00017 1.91565 A55 1.88278 -0.00003 0.00009 -0.00127 -0.00118 1.88160 A56 1.89085 0.00005 0.00015 -0.00002 0.00014 1.89099 A57 1.96453 -0.00002 -0.00007 0.00024 0.00017 1.96470 A58 1.82111 -0.00004 0.00002 -0.00028 -0.00026 1.82086 A59 1.95170 0.00001 -0.00003 -0.00011 -0.00014 1.95156 A60 1.81768 -0.00004 -0.00002 -0.00001 -0.00003 1.81765 A61 2.03332 0.00002 0.00013 0.00023 0.00036 2.03367 A62 1.83536 0.00001 -0.00005 -0.00024 -0.00029 1.83507 A63 1.98443 0.00003 -0.00007 0.00035 0.00028 1.98471 A64 2.16862 -0.00004 0.00002 -0.00061 -0.00058 2.16804 A65 2.05120 0.00008 0.00013 0.00054 0.00067 2.05187 A66 2.01788 -0.00004 -0.00007 -0.00032 -0.00039 2.01750 A67 2.11167 0.00000 -0.00012 0.00052 0.00039 2.11206 A68 2.06446 0.00017 -0.00006 -0.00009 -0.00018 2.06428 A69 2.02353 -0.00021 -0.00035 -0.00099 -0.00136 2.02217 A70 2.11214 -0.00013 -0.00007 -0.00049 -0.00057 2.11157 A71 2.11354 0.00014 0.00010 -0.00014 -0.00004 2.11350 A72 2.05623 -0.00001 -0.00005 0.00066 0.00061 2.05684 A73 1.95627 -0.00008 -0.00005 -0.00016 -0.00021 1.95606 A74 1.97396 -0.00003 0.00001 -0.00004 -0.00003 1.97393 A75 1.77775 -0.00021 0.00017 -0.00043 -0.00025 1.77750 A76 1.90233 0.00001 -0.00000 0.00011 0.00011 1.90244 A77 1.94417 0.00005 0.00002 0.00031 0.00033 1.94450 A78 1.90381 0.00013 0.00016 0.00018 0.00034 1.90414 A79 1.89147 0.00005 0.00011 0.00038 0.00049 1.89197 D1 -0.23809 0.00002 -0.00009 -0.00084 -0.00094 -0.23903 D2 -3.04553 0.00001 -0.00039 0.00059 0.00020 -3.04533 D3 2.97009 0.00002 0.00029 -0.00074 -0.00046 2.96964 D4 0.16266 0.00002 -0.00001 0.00069 0.00068 0.16333 D5 0.33459 0.00002 0.00023 -0.00170 -0.00148 0.33312 D6 3.03127 -0.00013 -0.00131 -0.00339 -0.00471 3.02656 D7 -2.87388 0.00001 -0.00014 -0.00182 -0.00196 -2.87584 D8 -0.17720 -0.00014 -0.00168 -0.00351 -0.00520 -0.18239 D9 3.11365 -0.00000 -0.00065 -0.00054 -0.00118 3.11247 D10 0.02760 0.00000 -0.00001 -0.00122 -0.00123 0.02637 D11 0.03812 0.00001 -0.00027 -0.00044 -0.00071 0.03740 D12 -3.04794 0.00001 0.00036 -0.00112 -0.00076 -3.04870 D13 -1.10057 -0.00006 -0.00006 -0.00005 -0.00011 -1.10068 D14 2.97019 -0.00007 -0.00022 -0.00007 -0.00029 2.96990 D15 0.82010 -0.00008 -0.00011 -0.00042 -0.00053 0.81957 D16 1.03821 0.00006 -0.00009 0.00026 0.00017 1.03839 D17 -1.17422 0.00005 -0.00025 0.00024 -0.00001 -1.17423 D18 2.95888 0.00003 -0.00014 -0.00011 -0.00025 2.95863 D19 3.09375 0.00008 -0.00015 0.00013 -0.00002 3.09373 D20 0.88132 0.00007 -0.00031 0.00011 -0.00020 0.88112 D21 -1.26877 0.00006 -0.00020 -0.00024 -0.00045 -1.26922 D22 1.10969 -0.00004 -0.00018 0.00029 0.00011 1.10981 D23 -1.04866 -0.00004 -0.00014 0.00021 0.00007 -1.04859 D24 -3.08054 -0.00002 -0.00017 0.00022 0.00004 -3.08050 D25 -1.11511 -0.00002 0.00003 -0.00029 -0.00026 -1.11537 D26 1.04079 0.00007 0.00005 0.00001 0.00006 1.04084 D27 3.09099 -0.00008 0.00013 -0.00014 -0.00001 3.09098 D28 -0.49866 0.00008 0.00083 -0.00087 -0.00004 -0.49870 D29 -2.61594 0.00008 0.00076 -0.00095 -0.00019 -2.61613 D30 1.60640 0.00004 0.00075 -0.00109 -0.00035 1.60606 D31 1.01726 -0.00001 -0.00062 0.00013 -0.00048 1.01678 D32 3.03644 0.00000 -0.00055 0.00025 -0.00029 3.03615 D33 -1.12354 -0.00001 -0.00050 -0.00000 -0.00050 -1.12405 D34 -1.10942 -0.00005 -0.00084 -0.00077 -0.00161 -1.11103 D35 0.90976 -0.00004 -0.00077 -0.00065 -0.00142 0.90833 D36 3.03296 -0.00005 -0.00073 -0.00091 -0.00163 3.03133 D37 3.11594 -0.00001 -0.00072 -0.00012 -0.00084 3.11510 D38 -1.14806 0.00000 -0.00065 -0.00000 -0.00065 -1.14871 D39 0.97514 -0.00001 -0.00061 -0.00026 -0.00086 0.97428 D40 -2.75285 0.00004 0.00264 0.03272 0.03536 -2.71749 D41 -0.64711 0.00009 0.00286 0.03350 0.03636 -0.61075 D42 1.46601 0.00006 0.00275 0.03249 0.03524 1.50125 D43 1.08045 0.00002 -0.00012 -0.00013 -0.00025 1.08020 D44 -3.05198 0.00008 -0.00007 0.00019 0.00012 -3.05186 D45 -0.98673 0.00005 -0.00013 -0.00013 -0.00026 -0.98700 D46 -1.02279 -0.00004 -0.00012 -0.00030 -0.00042 -1.02321 D47 1.12797 0.00003 -0.00007 0.00002 -0.00005 1.12792 D48 -3.08997 -0.00001 -0.00013 -0.00030 -0.00043 -3.09040 D49 -3.12953 -0.00007 -0.00020 -0.00039 -0.00058 -3.13011 D50 -0.97877 -0.00001 -0.00014 -0.00007 -0.00021 -0.97898 D51 1.08647 -0.00004 -0.00020 -0.00039 -0.00059 1.08588 D52 -1.07438 -0.00000 0.00017 -0.00019 -0.00002 -1.07441 D53 3.04325 0.00003 0.00018 -0.00016 0.00003 3.04327 D54 1.01585 -0.00001 0.00014 -0.00039 -0.00024 1.01561 D55 1.00578 -0.00001 0.00007 -0.00024 -0.00017 1.00561 D56 -1.15977 0.00002 0.00008 -0.00021 -0.00012 -1.15990 D57 3.09601 -0.00001 0.00004 -0.00044 -0.00039 3.09562 D58 3.11747 0.00003 0.00022 0.00007 0.00029 3.11776 D59 0.95191 0.00006 0.00024 0.00010 0.00034 0.95225 D60 -1.07549 0.00003 0.00020 -0.00013 0.00007 -1.07541 D61 1.06365 -0.00002 0.00006 -0.00012 -0.00005 1.06359 D62 -3.05888 -0.00002 0.00013 -0.00033 -0.00020 -3.05908 D63 -0.84409 0.00004 0.00009 0.00009 0.00018 -0.84391 D64 -1.00898 -0.00007 0.00004 -0.00010 -0.00006 -1.00904 D65 1.15168 -0.00006 0.00010 -0.00032 -0.00021 1.15147 D66 -2.91671 -0.00000 0.00007 0.00010 0.00017 -2.91654 D67 -3.10816 -0.00002 0.00002 -0.00023 -0.00022 -3.10837 D68 -0.94750 -0.00002 0.00008 -0.00044 -0.00036 -0.94786 D69 1.26729 0.00004 0.00004 -0.00002 0.00002 1.26731 D70 -2.75955 -0.00003 -0.00029 0.00221 0.00192 -2.75763 D71 0.81709 0.00003 0.00116 0.00365 0.00481 0.82190 D72 -0.69321 -0.00004 -0.00027 0.00198 0.00172 -0.69149 D73 2.88343 0.00002 0.00118 0.00343 0.00460 2.88803 D74 1.42879 -0.00000 -0.00019 0.00231 0.00212 1.43091 D75 -1.27775 0.00006 0.00126 0.00375 0.00501 -1.27274 D76 -1.12259 0.00005 0.00007 0.00052 0.00059 -1.12200 D77 0.97916 0.00004 0.00005 0.00044 0.00048 0.97965 D78 3.03888 0.00004 0.00015 0.00036 0.00052 3.03940 D79 3.06106 0.00003 0.00007 0.00027 0.00034 3.06140 D80 -1.12037 0.00002 0.00005 0.00019 0.00024 -1.12014 D81 0.93935 0.00002 0.00016 0.00011 0.00027 0.93962 D82 0.94967 0.00001 0.00005 0.00027 0.00032 0.94999 D83 3.05143 0.00000 0.00003 0.00019 0.00021 3.05164 D84 -1.17204 0.00000 0.00013 0.00011 0.00024 -1.17179 D85 2.99420 -0.00004 -0.00042 0.00158 0.00116 2.99535 D86 -1.19454 -0.00001 -0.00036 0.00183 0.00147 -1.19307 D87 0.92018 0.00001 -0.00034 0.00198 0.00164 0.92183 D88 -3.11826 0.00002 0.00017 -0.00055 -0.00039 -3.11864 D89 1.09062 -0.00000 0.00003 -0.00064 -0.00061 1.09001 D90 -1.05400 -0.00001 -0.00002 -0.00088 -0.00090 -1.05490 D91 1.02836 -0.00003 0.00015 -0.00045 -0.00029 1.02807 D92 -1.04594 -0.00005 0.00002 -0.00054 -0.00052 -1.04647 D93 3.09262 -0.00006 -0.00003 -0.00078 -0.00081 3.09181 D94 -0.99826 0.00002 0.00018 -0.00032 -0.00014 -0.99840 D95 -3.07257 -0.00001 0.00004 -0.00041 -0.00037 -3.07293 D96 1.06600 -0.00001 -0.00001 -0.00065 -0.00065 1.06534 D97 -1.02714 0.00000 0.00015 -0.00028 -0.00013 -1.02727 D98 1.09371 -0.00001 0.00011 -0.00010 0.00001 1.09372 D99 -3.12247 -0.00002 0.00001 -0.00025 -0.00024 -3.12271 D100 3.10821 -0.00000 -0.00008 0.00045 0.00037 3.10858 D101 -1.06347 0.00003 -0.00014 0.00059 0.00045 -1.06302 D102 0.97726 -0.00000 -0.00014 0.00024 0.00010 0.97736 D103 -1.08345 -0.00000 -0.00004 0.00036 0.00032 -1.08313 D104 1.02806 0.00003 -0.00010 0.00051 0.00040 1.02846 D105 3.06879 -0.00001 -0.00010 0.00015 0.00005 3.06884 D106 1.06289 0.00002 -0.00003 0.00089 0.00086 1.06375 D107 -3.10879 0.00006 -0.00009 0.00104 0.00095 -3.10785 D108 -1.06806 0.00002 -0.00009 0.00068 0.00060 -1.06747 D109 -3.06623 -0.00002 -0.00056 -0.00618 -0.00674 -3.07297 D110 1.09171 0.00001 -0.00044 -0.00594 -0.00638 1.08533 D111 -0.97388 -0.00001 -0.00047 -0.00635 -0.00682 -0.98070 D112 1.10646 0.00002 -0.00007 0.00014 0.00007 1.10653 D113 -3.02586 0.00005 -0.00002 -0.00013 -0.00014 -3.02600 D114 -0.98427 -0.00002 -0.00014 0.00016 0.00003 -0.98424 D115 -0.98371 0.00006 -0.00007 0.00037 0.00030 -0.98341 D116 1.16717 0.00008 -0.00002 0.00010 0.00009 1.16725 D117 -3.07443 0.00002 -0.00014 0.00039 0.00026 -3.07417 D118 -3.04258 0.00002 -0.00002 0.00022 0.00020 -3.04238 D119 -0.89171 0.00004 0.00004 -0.00005 -0.00001 -0.89172 D120 1.14988 -0.00002 -0.00008 0.00024 0.00016 1.15004 D121 -1.06047 0.00001 0.00007 -0.00011 -0.00004 -1.06051 D122 1.05430 -0.00000 0.00006 -0.00002 0.00005 1.05434 D123 -3.13810 0.00004 0.00004 0.00024 0.00028 -3.13782 D124 -0.85188 -0.00010 -0.00009 -0.00236 -0.00245 -0.85432 D125 -2.90447 -0.00006 -0.00013 -0.00143 -0.00156 -2.90603 D126 1.20914 -0.00001 0.00002 -0.00272 -0.00270 1.20644 D127 -2.97822 -0.00010 -0.00013 -0.00224 -0.00237 -2.98059 D128 1.25237 -0.00006 -0.00017 -0.00131 -0.00148 1.25089 D129 -0.91720 -0.00001 -0.00002 -0.00260 -0.00262 -0.91983 D130 1.22042 -0.00003 0.00001 -0.00224 -0.00223 1.21818 D131 -0.83218 0.00000 -0.00003 -0.00131 -0.00134 -0.83352 D132 -3.00175 0.00006 0.00012 -0.00260 -0.00249 -3.00424 D133 0.51000 -0.00001 -0.00003 0.00274 0.00271 0.51271 D134 -2.96002 0.00001 0.00030 0.00148 0.00178 -2.95824 D135 2.58507 -0.00006 -0.00007 0.00363 0.00355 2.58863 D136 -0.88494 -0.00004 0.00026 0.00236 0.00262 -0.88232 D137 -1.56687 -0.00008 -0.00001 0.00315 0.00314 -1.56373 D138 1.24630 -0.00005 0.00032 0.00189 0.00221 1.24851 D139 -2.31750 0.00001 0.00113 0.01658 0.01772 -2.29978 D140 1.90869 0.00000 0.00119 0.01703 0.01822 1.92692 D141 -0.17644 -0.00003 0.00099 0.01775 0.01873 -0.15771 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.036594 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-4.287905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.672833 -0.816099 -2.145687 2 6 0 -4.994047 -3.530854 1.417479 3 6 0 -3.864467 -6.694375 0.610113 4 6 0 -5.212354 -2.832968 -0.922866 5 6 0 -6.100737 -4.055346 -1.164187 6 6 0 -5.715872 -5.134922 -0.136250 7 6 0 -4.263322 -5.602464 -0.372237 8 6 0 -3.401749 -4.342663 -0.138732 9 6 0 -3.758534 -3.250303 -1.150176 10 6 0 -2.827719 -2.052675 -1.062930 11 6 0 -5.427287 -2.336392 0.541893 12 7 0 -3.375657 -0.984151 -1.900497 13 7 0 -5.544974 -1.773940 -1.859077 14 7 0 -5.085588 0.297075 -2.755704 15 8 0 -5.818150 -4.650467 1.196840 16 8 0 -3.633218 -3.886121 1.179210 17 8 0 -5.087017 -3.175547 2.728018 18 8 0 -7.450788 -3.654045 -1.073766 19 8 0 -4.069521 -6.164755 -1.655117 20 8 0 -1.566463 -2.389085 -1.568828 21 8 0 -4.793948 -1.208072 0.890155 22 8 0 -4.749771 -7.790940 0.481767 23 1 0 -3.882918 -6.290546 1.620127 24 1 0 -2.839180 -6.995655 0.369055 25 1 0 -5.918611 -4.443573 -2.172765 26 1 0 -6.397832 -5.979713 -0.211661 27 1 0 -2.342311 -4.588330 -0.211011 28 1 0 -3.640896 -3.638165 -2.166767 29 1 0 -2.783959 -1.694388 -0.035147 30 1 0 -6.526030 -2.289149 0.673058 31 1 0 -2.767100 -0.198812 -2.056108 32 1 0 -6.526361 -1.572816 -1.964426 33 1 0 -6.053687 0.437081 -2.974179 34 1 0 -4.432751 0.997497 -3.051871 35 1 0 -8.010800 -4.379237 -1.351288 36 1 0 -4.238855 -5.525722 -2.345385 37 1 0 -0.895074 -2.102701 -0.951201 38 1 0 -4.749615 -8.276572 1.304494 39 1 0 -4.937973 -2.213093 2.685438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.491016 0.000000 3 C 6.542325 3.454802 0.000000 4 C 2.419532 2.451921 4.367755 0.000000 5 C 3.673550 2.857421 3.887610 1.530251 0.000000 6 C 4.876269 2.346943 2.533111 2.484208 1.539565 7 C 5.120753 2.833481 1.521961 2.978919 2.529199 8 C 4.252079 2.369861 2.511061 2.484418 2.901490 9 C 2.784301 2.863225 3.869299 1.529520 2.476733 10 C 2.471018 3.609768 5.041756 2.512958 3.838436 11 C 3.178613 1.543077 4.630235 1.561507 2.513772 12 N 1.330799 4.484846 6.256897 2.783405 4.171384 13 N 1.326738 3.758468 5.756013 1.452125 2.448787 14 N 1.334782 5.663645 7.854950 3.629399 4.744157 15 O 5.214078 1.407608 2.887678 2.857173 2.451218 16 O 4.643358 1.426480 2.874654 2.832229 3.407168 17 O 5.430612 1.361029 4.285126 3.669063 4.117152 18 O 4.113391 3.501008 4.994072 2.389043 1.411332 19 O 5.404883 4.151268 2.335340 3.597646 2.969251 20 O 3.529389 4.687217 5.344543 3.729185 4.847659 21 O 3.063437 2.390277 5.571524 2.470302 3.746330 22 O 7.453713 4.368474 1.415164 5.173824 4.299876 23 H 6.691405 2.981875 1.087909 4.493224 4.203242 24 H 6.919040 4.212778 1.095488 4.962759 4.651236 25 H 3.835526 3.818079 4.126745 2.157567 1.095957 26 H 5.777455 3.259082 2.757533 3.437030 2.167662 27 H 4.837772 3.286631 2.725185 3.438776 3.913870 28 H 3.004895 3.832670 4.135392 2.159887 2.688870 29 H 2.965404 3.219816 5.155941 2.825157 4.224911 30 H 3.680970 2.107834 5.147222 2.137395 2.583756 31 H 2.005215 5.303546 7.106707 3.768591 5.175085 32 H 2.010234 4.197521 6.320150 2.097486 2.642820 33 H 2.040494 6.012819 8.276321 3.950816 4.843571 34 H 2.041553 6.387182 8.538030 4.451169 5.645950 35 H 4.946620 4.181701 5.137999 3.225802 1.946344 36 H 4.733789 4.325386 3.200139 3.197215 2.650252 37 H 4.165766 4.944881 5.686692 4.378698 5.563911 38 H 8.219994 4.753352 1.941391 5.899837 5.073328 39 H 5.036036 1.829578 5.053838 3.671428 4.423294 6 7 8 9 10 6 C 0.000000 7 C 1.544081 0.000000 8 C 2.445986 1.543999 0.000000 9 C 2.900174 2.528372 1.530871 0.000000 10 C 4.324398 3.890889 2.535290 1.519322 0.000000 11 C 2.893948 3.585760 2.931071 2.546187 3.068176 12 N 5.081149 4.944931 3.792637 2.417647 1.464069 13 N 3.780680 4.302432 3.761826 2.423542 2.845175 14 N 6.063447 6.415731 5.586683 4.113719 3.672163 15 O 1.422071 2.405367 2.778037 3.422128 4.560456 16 O 2.761773 2.397885 1.413852 2.417852 3.006251 17 O 3.526847 4.022435 3.524280 4.100104 4.553742 18 O 2.466144 3.801107 4.212268 3.715049 4.892574 19 O 2.465356 1.414040 2.462795 2.974174 4.336122 20 O 5.177789 4.362418 3.038078 2.392100 1.399954 21 O 4.162163 4.602812 3.580850 3.066878 2.897232 22 O 2.893048 2.399037 3.754037 4.925766 6.245643 23 H 2.789274 2.141887 2.668213 4.114989 5.125602 24 H 3.463094 2.125718 2.759112 4.144989 5.146237 25 H 2.160199 2.706457 3.237602 2.671239 4.062233 26 H 1.088314 2.173530 3.414932 3.911059 5.375127 27 H 3.418372 2.178244 1.089948 2.162877 2.718627 28 H 3.266314 2.732439 2.160193 1.094410 2.096066 29 H 4.521461 4.192279 2.721352 2.148012 1.089323 30 H 3.067534 4.146148 3.825841 3.450657 4.092320 31 H 6.061872 5.854362 4.609838 3.333953 2.104016 32 H 4.085061 4.888198 4.557237 3.337339 3.837045 33 H 6.262202 6.815542 6.157798 4.710786 4.500958 34 H 6.910413 7.125211 6.169817 4.702639 3.979392 35 H 2.704454 4.061824 4.766024 4.404170 5.688618 36 H 2.685997 1.974791 2.640017 2.614721 3.962076 37 H 5.753138 4.891690 3.458461 3.091275 1.936518 38 H 3.588782 3.193549 4.401736 5.680759 6.930748 39 H 4.135715 4.614365 3.856292 4.144734 4.304553 11 12 13 14 15 11 C 0.000000 12 N 3.464536 0.000000 13 N 2.468777 2.308986 0.000000 14 N 4.233917 2.301474 2.303059 0.000000 15 O 2.436529 5.385270 4.205669 6.374748 0.000000 16 O 2.454896 4.239382 4.165010 5.923855 2.314836 17 O 2.366243 5.399456 4.818264 6.490787 2.248211 18 O 2.905361 4.941509 2.789917 4.902493 2.968840 19 O 4.618089 5.232620 4.636574 6.633169 3.672115 20 O 4.400441 2.314525 4.036236 4.583489 5.553342 21 O 1.339966 3.138380 2.905602 3.955099 3.604598 22 O 5.496793 7.341372 6.505089 8.718370 3.393425 23 H 4.379840 6.388265 5.938604 7.999442 2.571800 24 H 5.332626 6.448011 6.289054 8.245870 3.880644 25 H 3.471453 4.302132 2.713843 4.848453 3.377445 26 H 3.844943 6.077939 4.596724 6.898711 2.021583 27 H 3.892964 4.112453 4.570992 6.153716 3.750648 28 H 3.496090 2.680493 2.682447 4.233214 4.132679 29 H 2.780705 2.081844 3.310023 4.082260 4.411633 30 H 1.107553 4.272125 2.763986 4.529883 2.520171 31 H 4.288991 1.005641 3.199443 2.471988 6.301412 32 H 2.841241 3.205862 1.007308 2.489667 4.468456 33 H 4.521868 3.216292 2.528014 1.002272 6.583009 34 H 5.001905 2.523893 3.215690 1.002248 7.202108 35 H 3.798933 5.771723 3.622944 5.691850 3.372571 36 H 4.463247 4.644233 4.002288 5.898329 3.975877 37 H 4.777540 2.881945 4.749094 5.155149 5.944902 38 H 6.027150 8.083262 7.274956 9.492392 3.781798 39 H 2.202139 4.998192 4.605857 5.994060 2.988549 16 17 18 19 20 16 O 0.000000 17 O 2.239923 0.000000 18 O 4.438874 4.502215 0.000000 19 O 3.662777 5.402086 4.251423 0.000000 20 O 3.750241 5.610322 6.039081 4.530831 0.000000 21 O 2.933052 2.708244 4.110787 5.618888 4.225878 22 O 4.120768 5.144049 5.179679 2.770106 6.596850 23 H 2.457238 3.518593 5.190173 3.282966 5.545882 24 H 3.309992 5.021027 5.874948 2.510260 5.157101 25 H 4.095059 5.130022 2.044192 2.578674 4.850449 26 H 3.736407 4.268875 2.694563 2.745694 6.170627 27 H 2.022931 4.262307 5.264388 2.748420 2.698571 28 H 3.355160 5.124862 3.963607 2.613266 2.494195 29 H 2.645675 3.890114 5.167038 4.925561 2.077759 30 H 3.342884 2.660700 2.401981 5.145401 5.443652 31 H 4.981334 6.093507 5.902590 6.119605 2.544851 32 H 4.858406 5.163283 2.445272 5.217053 5.042161 33 H 6.465244 6.819133 4.722369 7.018623 5.486109 34 H 6.510838 7.158874 5.887129 7.306210 4.678029 35 H 5.080336 5.161213 0.957358 4.337519 6.748149 36 H 3.934190 5.655274 3.928957 0.955776 4.193234 37 H 3.900854 5.679792 6.737884 5.203161 0.956160 38 H 4.531898 5.306667 5.858345 3.698864 7.283608 39 H 2.601948 0.974856 4.745756 5.933823 5.431099 21 22 23 24 25 21 O 0.000000 22 O 6.595671 0.000000 23 H 5.214823 2.073278 0.000000 24 H 6.130969 2.072569 1.775317 0.000000 25 H 4.595086 4.429175 4.684164 4.738867 0.000000 26 H 5.153154 2.545091 3.126797 3.746114 2.536791 27 H 4.318476 4.066020 2.936678 2.525583 4.081587 28 H 4.071812 5.048750 4.629716 4.283209 2.415927 29 H 2.265555 6.426474 5.007226 5.316941 4.685454 30 H 2.053282 5.784583 4.888166 5.986358 3.620665 31 H 3.715801 8.246950 7.202012 7.216902 5.288064 32 H 3.359007 6.914130 6.487973 6.960432 2.941771 33 H 4.384808 9.019095 8.430946 8.761040 4.947857 34 H 4.531508 9.477537 8.674414 8.839269 5.708402 35 H 5.042667 5.063014 5.433399 6.045732 2.248605 36 H 5.423923 3.658557 4.054249 3.389392 2.005597 37 H 4.403654 7.019127 5.751259 5.428040 5.675193 38 H 7.080772 0.955363 2.189769 2.483054 5.305634 39 H 2.062487 6.000330 4.344381 5.713446 5.434964 26 27 28 29 30 26 H 0.000000 27 H 4.287563 0.000000 28 H 4.111688 2.532611 0.000000 29 H 5.608497 2.932726 3.009388 0.000000 30 H 3.797292 4.855030 4.267136 3.854658 0.000000 31 H 7.071280 4.780449 3.550340 2.514222 5.093860 32 H 4.744412 5.447391 3.554226 4.212181 2.733030 33 H 6.994654 6.831117 4.804279 4.885917 4.577966 34 H 7.785229 6.606201 4.785374 4.366392 5.390635 35 H 2.542034 5.785821 4.506690 6.021670 3.266648 36 H 3.069213 3.005185 1.988046 4.704577 4.981724 37 H 6.771889 2.969970 3.372653 2.138635 5.863501 38 H 3.207944 4.657789 5.898621 6.998827 6.277228 39 H 4.971096 4.557261 5.220837 3.508619 2.564641 31 32 33 34 35 31 H 0.000000 32 H 4.003540 0.000000 33 H 3.471147 2.298414 0.000000 34 H 2.279713 3.488875 1.716838 0.000000 35 H 6.743079 3.233496 5.446190 6.678599 0.000000 36 H 5.534050 4.582933 6.264504 6.564228 4.065738 37 H 2.889653 5.746199 6.095426 5.151621 7.481727 38 H 8.970742 7.667007 9.794661 10.251178 5.733909 39 H 5.590373 4.955216 6.348189 6.593925 5.516303 36 37 38 39 36 H 0.000000 37 H 4.984144 0.000000 38 H 4.598877 7.619863 0.000000 39 H 6.063947 5.438966 6.221596 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111820 0.025856 0.632076 2 6 0 0.792120 0.990472 -1.367423 3 6 0 3.303298 -1.021713 -0.110141 4 6 0 -0.745440 0.506828 0.480255 5 6 0 0.345268 0.956930 1.454643 6 6 0 1.710216 0.736366 0.777495 7 6 0 1.945769 -0.769446 0.530049 8 6 0 0.819528 -1.189744 -0.438902 9 6 0 -0.552700 -0.985950 0.208418 10 6 0 -1.683697 -1.535059 -0.644616 11 6 0 -0.615564 1.334725 -0.837326 12 7 0 -2.952879 -1.100943 -0.057915 13 7 0 -2.059437 0.708201 1.064661 14 7 0 -4.342805 0.428419 0.954972 15 8 0 1.792016 1.412318 -0.470977 16 8 0 0.930114 -0.408119 -1.611852 17 8 0 0.983074 1.621399 -2.558165 18 8 0 0.106633 2.303099 1.804985 19 8 0 1.948594 -1.527717 1.723584 20 8 0 -1.660333 -2.934704 -0.626835 21 8 0 -1.560350 1.133513 -1.765982 22 8 0 4.322285 -0.506269 0.725725 23 1 0 3.327359 -0.555038 -1.092578 24 1 0 3.414149 -2.104854 -0.231017 25 1 0 0.295967 0.345668 2.362965 26 1 0 2.504380 1.141776 1.401492 27 1 0 0.942690 -2.231314 -0.735465 28 1 0 -0.600938 -1.541466 1.150123 29 1 0 -1.615252 -1.128553 -1.652927 30 1 0 -0.530815 2.389177 -0.509267 31 1 0 -3.777333 -1.535379 -0.435877 32 1 0 -2.216387 1.605654 1.494328 33 1 0 -4.488647 1.259910 1.495251 34 1 0 -5.147158 -0.115160 0.705896 35 1 0 0.703664 2.552060 2.510752 36 1 0 1.104664 -1.479449 2.169634 37 1 0 -1.729688 -3.260182 -1.523214 38 1 0 5.088827 -0.319810 0.186870 39 1 0 0.072237 1.683483 -2.900022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889503 0.2581329 0.2450473 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.2881019392 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.2492327072 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111261. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.05D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000139 0.000184 0.000172 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17467707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2390 2086. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2395 1382. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1195.57260902 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53512 LenP2D= 111261. 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 0.000151917 0.000139064 -0.000056424 2 6 0.000145742 -0.000214109 -0.000000883 3 6 -0.000155596 -0.000089243 0.000052318 4 6 0.000184779 0.000003661 0.000363543 5 6 -0.000083946 -0.000081901 0.000033565 6 6 -0.000099125 0.000080390 -0.000092951 7 6 0.000070688 0.000153901 0.000081356 8 6 0.000125342 -0.000023928 0.000033931 9 6 -0.000301885 0.000215035 -0.000200977 10 6 -0.000277022 0.000281726 0.000017083 11 6 -0.000012740 0.000251271 -0.000312823 12 7 0.000024249 -0.000095561 0.000148932 13 7 0.000027538 -0.000238467 -0.000312410 14 7 0.000271965 -0.000048464 0.000027134 15 8 -0.000033247 0.000028213 0.000230830 16 8 -0.000040438 0.000023344 0.000051585 17 8 -0.000032390 -0.000364100 0.000014094 18 8 -0.000007057 0.000023516 0.000011762 19 8 0.000049655 -0.000061028 -0.000062058 20 8 0.000009588 -0.000069306 0.000095588 21 8 0.000065066 0.000011648 -0.000007283 22 8 0.000158666 0.000006080 0.000009834 23 1 0.000076375 -0.000013512 0.000006320 24 1 -0.000038067 0.000008623 -0.000044023 25 1 0.000007255 -0.000003951 0.000025502 26 1 0.000033958 0.000021970 0.000002318 27 1 -0.000036401 -0.000006562 0.000015262 28 1 0.000055011 -0.000014197 0.000027701 29 1 0.000103735 -0.000096887 -0.000147977 30 1 -0.000027032 -0.000033495 0.000049135 31 1 -0.000012159 -0.000020444 0.000035674 32 1 -0.000124804 -0.000020188 0.000170843 33 1 -0.000000516 0.000000643 -0.000009983 34 1 -0.000106023 0.000028961 -0.000034116 35 1 -0.000001648 0.000016504 -0.000026065 36 1 -0.000007024 0.000003070 -0.000021825 37 1 -0.000005453 0.000004865 -0.000069805 38 1 -0.000083090 0.000037192 0.000024081 39 1 -0.000075867 0.000155666 -0.000128788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364100 RMS 0.000116954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257530 RMS 0.000054139 Search for a local minimum. Step number 21 out of a maximum of 234 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 12 13 14 15 16 17 18 19 20 21 DE= -7.87D-06 DEPred=-4.29D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 5.0454D+00 2.1664D-01 Trust test= 1.84D+00 RLast= 7.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00050 0.00356 0.00526 0.00738 0.00810 Eigenvalues --- 0.00827 0.00905 0.01054 0.01237 0.01295 Eigenvalues --- 0.01307 0.01511 0.01653 0.02000 0.02060 Eigenvalues --- 0.02594 0.02932 0.03200 0.03479 0.03685 Eigenvalues --- 0.04320 0.04357 0.04689 0.04883 0.05057 Eigenvalues --- 0.05130 0.05287 0.05394 0.05528 0.05814 Eigenvalues --- 0.05979 0.06030 0.06084 0.06160 0.06296 Eigenvalues --- 0.06617 0.06659 0.06886 0.07068 0.07415 Eigenvalues --- 0.07601 0.07830 0.08518 0.08744 0.09360 Eigenvalues --- 0.10085 0.10542 0.10957 0.11142 0.11473 Eigenvalues --- 0.12699 0.13353 0.13732 0.13931 0.14413 Eigenvalues --- 0.15286 0.15746 0.15911 0.15981 0.16060 Eigenvalues --- 0.16222 0.16359 0.16462 0.16872 0.18995 Eigenvalues --- 0.19259 0.21381 0.22132 0.23158 0.24021 Eigenvalues --- 0.25314 0.25576 0.26028 0.26903 0.27310 Eigenvalues --- 0.28573 0.29860 0.30805 0.32091 0.32636 Eigenvalues --- 0.33466 0.34715 0.35431 0.36696 0.37104 Eigenvalues --- 0.37212 0.37231 0.37233 0.37241 0.37291 Eigenvalues --- 0.37333 0.37875 0.38370 0.39564 0.39889 Eigenvalues --- 0.40793 0.41835 0.45228 0.47270 0.47699 Eigenvalues --- 0.48025 0.48103 0.49921 0.53717 0.55245 Eigenvalues --- 0.55468 0.55521 0.55580 0.55938 0.62777 Eigenvalues --- 0.65721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.04333919D-05. 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: 1.87069 -2.00000 1.62713 -0.49782 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00584042 RMS(Int)= 0.00013902 Iteration 2 RMS(Cart)= 0.00013879 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51485 -0.00014 0.00002 -0.00008 -0.00006 2.51478 R2 2.50717 0.00025 0.00005 0.00013 0.00018 2.50735 R3 2.52237 -0.00006 0.00000 0.00002 0.00002 2.52239 R4 2.91599 0.00025 0.00040 0.00081 0.00122 2.91721 R5 2.65999 -0.00011 -0.00003 -0.00009 -0.00012 2.65987 R6 2.69566 -0.00005 -0.00003 -0.00013 -0.00016 2.69550 R7 2.57197 -0.00016 -0.00001 -0.00010 -0.00011 2.57186 R8 2.87609 0.00005 0.00018 0.00045 0.00063 2.87672 R9 2.67427 -0.00009 -0.00008 -0.00010 -0.00018 2.67409 R10 2.05585 -0.00000 -0.00007 -0.00022 -0.00029 2.05556 R11 2.07017 -0.00002 -0.00003 -0.00005 -0.00008 2.07010 R12 2.89176 0.00006 0.00010 0.00017 0.00027 2.89202 R13 2.89037 -0.00018 -0.00028 -0.00039 -0.00067 2.88970 R14 2.95082 -0.00013 -0.00011 -0.00022 -0.00032 2.95050 R15 2.74412 0.00003 0.00007 0.00019 0.00026 2.74438 R16 2.90936 -0.00002 -0.00011 -0.00012 -0.00024 2.90912 R17 2.66703 0.00002 -0.00003 -0.00002 -0.00005 2.66698 R18 2.07106 -0.00002 -0.00000 0.00003 0.00003 2.07108 R19 2.91789 0.00006 0.00008 -0.00001 0.00007 2.91796 R20 2.68733 0.00002 0.00005 0.00015 0.00020 2.68752 R21 2.05661 -0.00004 -0.00002 -0.00005 -0.00007 2.05654 R22 2.91773 -0.00003 -0.00009 -0.00019 -0.00028 2.91745 R23 2.67215 0.00011 0.00010 0.00020 0.00031 2.67246 R24 2.89293 0.00008 0.00004 -0.00005 -0.00001 2.89292 R25 2.67179 -0.00003 0.00006 0.00017 0.00023 2.67202 R26 2.05970 -0.00003 -0.00001 -0.00001 -0.00001 2.05969 R27 2.87110 -0.00006 0.00003 0.00007 0.00009 2.87120 R28 2.06814 -0.00002 0.00000 -0.00003 -0.00003 2.06810 R29 2.76669 -0.00026 -0.00044 -0.00064 -0.00108 2.76561 R30 2.64553 0.00001 -0.00004 0.00010 0.00007 2.64560 R31 2.05852 -0.00017 -0.00011 -0.00016 -0.00027 2.05825 R32 2.53217 0.00004 -0.00007 -0.00005 -0.00012 2.53205 R33 2.09297 0.00003 0.00005 0.00011 0.00016 2.09313 R34 1.90039 -0.00003 -0.00000 -0.00004 -0.00004 1.90035 R35 1.90354 0.00010 0.00011 0.00020 0.00031 1.90385 R36 1.89402 0.00001 -0.00001 -0.00004 -0.00005 1.89397 R37 1.89397 -0.00004 -0.00006 -0.00012 -0.00018 1.89379 R38 1.84221 0.00014 0.00030 0.00044 0.00074 1.84295 R39 1.80915 -0.00000 0.00000 0.00000 0.00000 1.80915 R40 1.80616 0.00002 0.00002 0.00003 0.00004 1.80620 R41 1.80688 -0.00005 -0.00006 -0.00012 -0.00018 1.80670 R42 1.80537 -0.00000 -0.00006 -0.00014 -0.00020 1.80517 A1 2.10573 -0.00004 0.00005 0.00009 0.00014 2.10587 A2 2.08396 -0.00005 -0.00011 -0.00008 -0.00020 2.08376 A3 2.09156 0.00009 0.00005 -0.00002 0.00002 2.09158 A4 1.94162 0.00004 0.00015 0.00033 0.00048 1.94210 A5 1.94534 -0.00006 -0.00012 -0.00012 -0.00024 1.94510 A6 1.90194 0.00006 -0.00009 0.00001 -0.00008 1.90185 A7 1.91160 0.00009 0.00015 0.00018 0.00033 1.91192 A8 1.89503 -0.00014 -0.00017 -0.00042 -0.00059 1.89444 A9 1.86609 0.00001 0.00007 0.00000 0.00007 1.86616 A10 1.91074 0.00005 0.00058 0.00147 0.00205 1.91279 A11 1.90549 0.00001 0.00006 0.00009 0.00015 1.90564 A12 1.87607 -0.00004 -0.00021 -0.00041 -0.00062 1.87545 A13 1.94037 -0.00000 0.00015 0.00035 0.00050 1.94087 A14 1.93097 -0.00001 -0.00040 -0.00107 -0.00146 1.92951 A15 1.89890 -0.00000 -0.00020 -0.00045 -0.00065 1.89825 A16 1.88643 0.00002 0.00003 0.00015 0.00019 1.88662 A17 1.89869 -0.00002 -0.00002 -0.00031 -0.00032 1.89837 A18 1.92614 -0.00001 -0.00018 -0.00025 -0.00043 1.92571 A19 1.93586 0.00004 0.00011 0.00026 0.00037 1.93623 A20 1.89747 -0.00006 -0.00027 -0.00029 -0.00056 1.89691 A21 1.91912 0.00003 0.00032 0.00043 0.00074 1.91986 A22 1.88570 0.00001 0.00003 0.00008 0.00012 1.88581 A23 1.89452 -0.00001 0.00000 -0.00012 -0.00012 1.89440 A24 1.90882 -0.00002 -0.00014 -0.00029 -0.00044 1.90838 A25 1.97767 0.00004 0.00020 0.00019 0.00039 1.97805 A26 1.90129 -0.00002 -0.00002 0.00009 0.00007 1.90136 A27 1.89510 0.00000 -0.00008 0.00003 -0.00005 1.89505 A28 1.92351 -0.00003 0.00008 0.00022 0.00030 1.92381 A29 1.94877 0.00005 0.00000 -0.00004 -0.00004 1.94874 A30 1.91921 0.00000 0.00007 0.00020 0.00026 1.91947 A31 1.89029 -0.00002 -0.00011 -0.00019 -0.00031 1.88998 A32 1.92180 0.00002 -0.00011 -0.00026 -0.00037 1.92144 A33 1.85910 -0.00002 0.00006 0.00006 0.00012 1.85922 A34 1.94456 -0.00000 -0.00007 -0.00006 -0.00013 1.94443 A35 1.91934 0.00000 0.00006 0.00025 0.00031 1.91965 A36 1.83835 -0.00001 -0.00022 -0.00047 -0.00068 1.83767 A37 1.82840 0.00001 0.00011 0.00017 0.00028 1.82867 A38 1.96925 0.00001 0.00014 0.00021 0.00034 1.96959 A39 1.96620 -0.00000 -0.00001 -0.00008 -0.00010 1.96611 A40 1.93076 -0.00002 -0.00001 -0.00017 -0.00017 1.93059 A41 1.88924 -0.00003 -0.00020 -0.00011 -0.00031 1.88893 A42 1.92672 -0.00000 -0.00002 -0.00006 -0.00008 1.92665 A43 1.92550 0.00004 0.00012 0.00016 0.00027 1.92577 A44 1.92149 0.00001 0.00010 0.00021 0.00032 1.92181 A45 1.86892 0.00000 0.00001 -0.00004 -0.00003 1.86889 A46 1.89445 0.00001 0.00002 0.00010 0.00012 1.89457 A47 1.93769 0.00003 0.00003 0.00013 0.00016 1.93785 A48 1.91444 0.00003 0.00019 0.00025 0.00044 1.91488 A49 1.96248 -0.00004 -0.00005 -0.00006 -0.00012 1.96236 A50 1.91323 -0.00002 -0.00017 -0.00046 -0.00063 1.91260 A51 1.84092 -0.00001 -0.00001 0.00004 0.00002 1.84094 A52 1.88931 0.00006 -0.00001 -0.00029 -0.00030 1.88901 A53 1.91961 -0.00006 0.00033 0.00103 0.00136 1.92097 A54 1.91565 0.00001 0.00012 -0.00006 0.00006 1.91571 A55 1.88160 -0.00002 -0.00049 -0.00091 -0.00140 1.88020 A56 1.89099 0.00004 0.00027 0.00051 0.00078 1.89177 A57 1.96470 -0.00002 -0.00022 -0.00031 -0.00053 1.96417 A58 1.82086 -0.00002 -0.00014 -0.00025 -0.00038 1.82047 A59 1.95156 0.00002 -0.00020 0.00022 0.00001 1.95158 A60 1.81765 -0.00004 -0.00012 -0.00021 -0.00033 1.81731 A61 2.03367 0.00000 0.00014 0.00027 0.00042 2.03409 A62 1.83507 0.00002 0.00013 -0.00019 -0.00006 1.83501 A63 1.98471 0.00002 0.00015 0.00007 0.00022 1.98493 A64 2.16804 0.00002 -0.00009 -0.00010 -0.00019 2.16785 A65 2.05187 0.00001 0.00029 0.00052 0.00080 2.05267 A66 2.01750 -0.00003 -0.00005 -0.00014 -0.00019 2.01731 A67 2.11206 -0.00005 0.00003 -0.00003 0.00000 2.11206 A68 2.06428 0.00012 0.00007 -0.00025 -0.00019 2.06409 A69 2.02217 -0.00011 -0.00063 -0.00139 -0.00202 2.02015 A70 2.11157 -0.00007 -0.00027 -0.00051 -0.00077 2.11080 A71 2.11350 0.00014 0.00024 0.00036 0.00060 2.11410 A72 2.05684 -0.00007 0.00003 0.00017 0.00020 2.05704 A73 1.95606 -0.00007 -0.00016 -0.00031 -0.00047 1.95559 A74 1.97393 -0.00003 -0.00006 -0.00016 -0.00022 1.97371 A75 1.77750 -0.00020 -0.00008 -0.00069 -0.00078 1.77672 A76 1.90244 0.00001 0.00003 0.00014 0.00017 1.90261 A77 1.94450 0.00002 0.00013 0.00031 0.00044 1.94494 A78 1.90414 0.00006 0.00012 0.00023 0.00036 1.90450 A79 1.89197 0.00004 0.00023 0.00062 0.00085 1.89281 D1 -0.23903 0.00001 0.00032 -0.00048 -0.00016 -0.23919 D2 -3.04533 -0.00001 -0.00019 -0.00148 -0.00167 -3.04700 D3 2.96964 0.00001 0.00062 -0.00033 0.00029 2.96993 D4 0.16333 -0.00001 0.00011 -0.00133 -0.00122 0.16212 D5 0.33312 0.00002 -0.00030 -0.00032 -0.00062 0.33249 D6 3.02656 -0.00009 -0.00179 -0.00483 -0.00662 3.01994 D7 -2.87584 0.00002 -0.00061 -0.00048 -0.00109 -2.87693 D8 -0.18239 -0.00009 -0.00209 -0.00499 -0.00708 -0.18948 D9 3.11247 -0.00000 -0.00045 -0.00052 -0.00097 3.11150 D10 0.02637 0.00000 -0.00048 -0.00117 -0.00165 0.02472 D11 0.03740 -0.00000 -0.00015 -0.00037 -0.00053 0.03687 D12 -3.04870 0.00000 -0.00018 -0.00102 -0.00121 -3.04991 D13 -1.10068 -0.00005 -0.00001 -0.00012 -0.00013 -1.10081 D14 2.96990 -0.00005 0.00003 -0.00043 -0.00039 2.96951 D15 0.81957 -0.00005 0.00004 -0.00050 -0.00046 0.81911 D16 1.03839 0.00005 0.00021 0.00026 0.00046 1.03885 D17 -1.17423 0.00005 0.00025 -0.00005 0.00020 -1.17402 D18 2.95863 0.00004 0.00026 -0.00012 0.00014 2.95877 D19 3.09373 0.00007 0.00017 0.00019 0.00036 3.09409 D20 0.88112 0.00007 0.00021 -0.00011 0.00010 0.88122 D21 -1.26922 0.00006 0.00022 -0.00018 0.00004 -1.26918 D22 1.10981 -0.00003 -0.00000 -0.00022 -0.00022 1.10958 D23 -1.04859 -0.00004 -0.00006 -0.00041 -0.00048 -1.04907 D24 -3.08050 -0.00003 -0.00013 -0.00028 -0.00041 -3.08091 D25 -1.11537 -0.00001 -0.00007 -0.00021 -0.00028 -1.11565 D26 1.04084 0.00006 0.00015 0.00025 0.00040 1.04124 D27 3.09098 -0.00005 0.00006 -0.00015 -0.00009 3.09089 D28 -0.49870 0.00008 0.00082 0.00108 0.00190 -0.49680 D29 -2.61613 0.00008 0.00080 0.00093 0.00173 -2.61441 D30 1.60606 0.00005 0.00067 0.00094 0.00161 1.60767 D31 1.01678 -0.00001 -0.00107 -0.00099 -0.00206 1.01471 D32 3.03615 0.00000 -0.00095 -0.00067 -0.00161 3.03453 D33 -1.12405 -0.00000 -0.00106 -0.00091 -0.00197 -1.12601 D34 -1.11103 -0.00004 -0.00166 -0.00240 -0.00407 -1.11510 D35 0.90833 -0.00003 -0.00154 -0.00208 -0.00362 0.90472 D36 3.03133 -0.00004 -0.00165 -0.00232 -0.00397 3.02736 D37 3.11510 -0.00002 -0.00134 -0.00168 -0.00303 3.11208 D38 -1.14871 -0.00001 -0.00122 -0.00136 -0.00258 -1.15129 D39 0.97428 -0.00001 -0.00133 -0.00160 -0.00293 0.97135 D40 -2.71749 0.00002 0.01403 0.03915 0.05317 -2.66431 D41 -0.61075 0.00007 0.01458 0.04046 0.05504 -0.55571 D42 1.50125 0.00005 0.01417 0.03939 0.05356 1.55480 D43 1.08020 0.00002 -0.00003 -0.00047 -0.00050 1.07970 D44 -3.05186 0.00006 0.00023 -0.00026 -0.00003 -3.05189 D45 -0.98700 0.00004 0.00006 -0.00047 -0.00041 -0.98741 D46 -1.02321 -0.00003 -0.00017 -0.00070 -0.00087 -1.02408 D47 1.12792 0.00001 0.00009 -0.00049 -0.00040 1.12752 D48 -3.09040 -0.00000 -0.00009 -0.00069 -0.00078 -3.09118 D49 -3.13011 -0.00005 -0.00044 -0.00087 -0.00131 -3.13142 D50 -0.97898 -0.00001 -0.00017 -0.00067 -0.00084 -0.97982 D51 1.08588 -0.00002 -0.00035 -0.00087 -0.00122 1.08466 D52 -1.07441 -0.00001 -0.00009 -0.00003 -0.00011 -1.07452 D53 3.04327 0.00002 -0.00005 -0.00010 -0.00016 3.04312 D54 1.01561 -0.00001 -0.00017 -0.00037 -0.00055 1.01506 D55 1.00561 -0.00000 -0.00002 -0.00016 -0.00018 1.00543 D56 -1.15990 0.00002 0.00001 -0.00023 -0.00022 -1.16012 D57 3.09562 -0.00000 -0.00011 -0.00050 -0.00061 3.09501 D58 3.11776 0.00002 0.00027 0.00034 0.00061 3.11837 D59 0.95225 0.00005 0.00030 0.00027 0.00057 0.95282 D60 -1.07541 0.00002 0.00018 -0.00000 0.00018 -1.07523 D61 1.06359 -0.00002 -0.00008 0.00012 0.00004 1.06363 D62 -3.05908 -0.00001 -0.00036 0.00039 0.00003 -3.05905 D63 -0.84391 0.00003 0.00006 0.00052 0.00057 -0.84334 D64 -1.00904 -0.00005 -0.00018 -0.00003 -0.00021 -1.00925 D65 1.15147 -0.00004 -0.00046 0.00023 -0.00022 1.15125 D66 -2.91654 -0.00000 -0.00004 0.00037 0.00032 -2.91622 D67 -3.10837 -0.00002 -0.00012 -0.00011 -0.00023 -3.10861 D68 -0.94786 -0.00001 -0.00040 0.00015 -0.00025 -0.94810 D69 1.26731 0.00003 0.00001 0.00028 0.00030 1.26761 D70 -2.75763 -0.00002 0.00026 0.00061 0.00088 -2.75675 D71 0.82190 0.00002 0.00155 0.00476 0.00630 0.82820 D72 -0.69149 -0.00004 0.00004 0.00048 0.00051 -0.69098 D73 2.88803 0.00001 0.00132 0.00462 0.00594 2.89397 D74 1.43091 -0.00001 0.00020 0.00088 0.00108 1.43199 D75 -1.27274 0.00003 0.00148 0.00502 0.00650 -1.26624 D76 -1.12200 0.00003 0.00027 0.00070 0.00098 -1.12102 D77 0.97965 0.00003 0.00019 0.00058 0.00077 0.98042 D78 3.03940 0.00003 0.00031 0.00076 0.00107 3.04047 D79 3.06140 0.00002 0.00012 0.00068 0.00081 3.06221 D80 -1.12014 0.00001 0.00004 0.00056 0.00060 -1.11954 D81 0.93962 0.00002 0.00016 0.00074 0.00090 0.94051 D82 0.94999 0.00001 0.00011 0.00045 0.00056 0.95055 D83 3.05164 -0.00000 0.00003 0.00033 0.00035 3.05199 D84 -1.17179 0.00000 0.00015 0.00051 0.00065 -1.17114 D85 2.99535 -0.00003 -0.00002 0.00006 0.00004 2.99539 D86 -1.19307 -0.00001 0.00015 0.00020 0.00035 -1.19272 D87 0.92183 -0.00001 0.00020 0.00046 0.00066 0.92249 D88 -3.11864 0.00001 -0.00015 0.00009 -0.00006 -3.11870 D89 1.09001 0.00001 -0.00025 -0.00028 -0.00053 1.08948 D90 -1.05490 0.00000 -0.00039 -0.00041 -0.00079 -1.05569 D91 1.02807 -0.00002 -0.00014 0.00013 -0.00001 1.02806 D92 -1.04647 -0.00003 -0.00023 -0.00024 -0.00047 -1.04694 D93 3.09181 -0.00003 -0.00037 -0.00037 -0.00074 3.09107 D94 -0.99840 0.00001 -0.00009 0.00031 0.00022 -0.99818 D95 -3.07293 -0.00000 -0.00018 -0.00006 -0.00024 -3.07318 D96 1.06534 -0.00000 -0.00032 -0.00019 -0.00051 1.06483 D97 -1.02727 0.00000 -0.00006 0.00006 0.00000 -1.02726 D98 1.09372 -0.00001 -0.00003 0.00018 0.00015 1.09387 D99 -3.12271 -0.00001 -0.00018 -0.00020 -0.00037 -3.12308 D100 3.10858 -0.00000 0.00017 -0.00012 0.00005 3.10863 D101 -1.06302 0.00001 0.00018 -0.00009 0.00008 -1.06293 D102 0.97736 -0.00000 0.00006 -0.00024 -0.00018 0.97718 D103 -1.08313 0.00000 0.00018 0.00003 0.00021 -1.08292 D104 1.02846 0.00001 0.00019 0.00006 0.00024 1.02870 D105 3.06884 -0.00000 0.00006 -0.00009 -0.00002 3.06882 D106 1.06375 0.00001 0.00041 0.00035 0.00076 1.06451 D107 -3.10785 0.00002 0.00042 0.00037 0.00079 -3.10705 D108 -1.06747 0.00001 0.00030 0.00023 0.00053 -1.06694 D109 -3.07297 -0.00000 -0.00253 -0.00706 -0.00958 -3.08255 D110 1.08533 0.00000 -0.00238 -0.00679 -0.00916 1.07617 D111 -0.98070 -0.00001 -0.00260 -0.00709 -0.00969 -0.99039 D112 1.10653 0.00002 0.00003 0.00019 0.00022 1.10675 D113 -3.02600 0.00003 0.00005 0.00038 0.00044 -3.02557 D114 -0.98424 -0.00001 -0.00011 0.00009 -0.00002 -0.98426 D115 -0.98341 0.00004 0.00021 0.00033 0.00054 -0.98286 D116 1.16725 0.00006 0.00023 0.00052 0.00076 1.16801 D117 -3.07417 0.00001 0.00007 0.00023 0.00030 -3.07387 D118 -3.04238 0.00001 0.00007 0.00015 0.00022 -3.04216 D119 -0.89172 0.00003 0.00009 0.00035 0.00044 -0.89128 D120 1.15004 -0.00002 -0.00007 0.00005 -0.00002 1.15002 D121 -1.06051 0.00001 -0.00005 0.00013 0.00009 -1.06042 D122 1.05434 -0.00001 -0.00011 -0.00005 -0.00016 1.05419 D123 -3.13782 0.00003 0.00008 0.00028 0.00036 -3.13746 D124 -0.85432 -0.00007 -0.00044 -0.00100 -0.00144 -0.85576 D125 -2.90603 -0.00004 -0.00003 -0.00031 -0.00034 -2.90637 D126 1.20644 0.00001 -0.00005 -0.00059 -0.00064 1.20580 D127 -2.98059 -0.00007 -0.00045 -0.00118 -0.00163 -2.98222 D128 1.25089 -0.00005 -0.00004 -0.00049 -0.00053 1.25036 D129 -0.91983 0.00001 -0.00007 -0.00077 -0.00083 -0.92066 D130 1.21818 -0.00002 -0.00020 -0.00061 -0.00081 1.21737 D131 -0.83352 0.00001 0.00021 0.00008 0.00029 -0.83323 D132 -3.00424 0.00006 0.00018 -0.00020 -0.00001 -3.00425 D133 0.51271 -0.00001 -0.00002 0.00094 0.00092 0.51363 D134 -2.95824 0.00002 0.00054 0.00204 0.00257 -2.95567 D135 2.58863 -0.00006 0.00009 0.00150 0.00159 2.59022 D136 -0.88232 -0.00004 0.00065 0.00260 0.00325 -0.87907 D137 -1.56373 -0.00007 -0.00030 0.00088 0.00058 -1.56315 D138 1.24851 -0.00005 0.00025 0.00198 0.00224 1.25075 D139 -2.29978 -0.00000 0.00619 0.01634 0.02253 -2.27725 D140 1.92692 -0.00002 0.00631 0.01665 0.02296 1.94987 D141 -0.15771 -0.00004 0.00642 0.01680 0.02323 -0.13448 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.055932 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-5.112564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.673631 -0.816108 -2.146002 2 6 0 -4.992927 -3.533385 1.417222 3 6 0 -3.860381 -6.694776 0.607106 4 6 0 -5.211994 -2.833010 -0.922313 5 6 0 -6.099773 -4.055897 -1.164177 6 6 0 -5.713419 -5.136276 -0.137833 7 6 0 -4.260289 -5.601904 -0.374264 8 6 0 -3.399946 -4.341595 -0.139951 9 6 0 -3.758258 -3.248872 -1.150459 10 6 0 -2.828204 -2.050612 -1.062930 11 6 0 -5.427316 -2.337763 0.542656 12 7 0 -3.376357 -0.983344 -1.900957 13 7 0 -5.545440 -1.774162 -1.858650 14 7 0 -5.086762 0.296322 -2.757144 15 8 0 -5.815944 -4.653601 1.195995 16 8 0 -3.631738 -3.886726 1.178643 17 8 0 -5.086493 -3.179683 2.728091 18 8 0 -7.449970 -3.655395 -1.072796 19 8 0 -4.065479 -6.163438 -1.657502 20 8 0 -1.566171 -2.384221 -1.568845 21 8 0 -4.795047 -1.209348 0.892301 22 8 0 -4.744659 -7.792341 0.481317 23 1 0 -3.875378 -6.291218 1.617118 24 1 0 -2.835876 -6.996436 0.363394 25 1 0 -5.917819 -4.442661 -2.173364 26 1 0 -6.394062 -5.981996 -0.214168 27 1 0 -2.340312 -4.586302 -0.212532 28 1 0 -3.640349 -3.636457 -2.167106 29 1 0 -2.784692 -1.692504 -0.035224 30 1 0 -6.526190 -2.291974 0.673951 31 1 0 -2.767394 -0.198703 -2.058363 32 1 0 -6.527235 -1.571403 -1.958496 33 1 0 -6.054960 0.434800 -2.976038 34 1 0 -4.434784 0.997499 -3.053091 35 1 0 -8.009863 -4.380595 -1.350539 36 1 0 -4.243293 -5.526929 -2.348003 37 1 0 -0.896360 -2.115281 -0.941879 38 1 0 -4.779213 -8.250274 1.318943 39 1 0 -4.939991 -2.216434 2.685675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.492450 0.000000 3 C 6.542150 3.454467 0.000000 4 C 2.419741 2.451926 4.367977 0.000000 5 C 3.673431 2.856877 3.887931 1.530392 0.000000 6 C 4.876244 2.346607 2.533300 2.484325 1.539439 7 C 5.119937 2.832834 1.522295 2.978737 2.529388 8 C 4.251538 2.369721 2.511485 2.484238 2.901677 9 C 2.783407 2.863274 3.869589 1.529163 2.476726 10 C 2.470354 3.610512 5.042090 2.512842 3.838565 11 C 3.179993 1.543720 4.630660 1.561336 2.513457 12 N 1.330765 4.486237 6.256606 2.783626 4.171381 13 N 1.326835 3.759185 5.756025 1.452264 2.448651 14 N 1.334793 5.665756 7.854785 3.629739 4.744001 15 O 5.215379 1.407545 2.887458 2.857716 2.451168 16 O 4.644082 1.426396 2.874731 2.832233 3.407143 17 O 5.432653 1.360969 4.284601 3.668976 4.116338 18 O 4.113561 3.500305 4.994503 2.389037 1.411306 19 O 5.403927 4.151056 2.335131 3.598160 2.970431 20 O 3.528228 4.688265 5.345938 3.729804 4.848897 21 O 3.066050 2.390784 5.571792 2.470415 3.746232 22 O 7.454910 4.367638 1.415069 5.175282 4.301744 23 H 6.691420 2.982367 1.087754 4.493824 4.204782 24 H 6.918878 4.213804 1.095448 4.963174 4.651158 25 H 3.834141 3.817658 4.127480 2.157380 1.095971 26 H 5.777393 3.258881 2.757188 3.437276 2.167713 27 H 4.837050 3.286502 2.725450 3.438660 3.914142 28 H 3.003746 3.832427 4.134971 2.159885 2.688971 29 H 2.965054 3.220985 5.156784 2.824797 4.224917 30 H 3.682701 2.108186 5.147395 2.137262 2.583016 31 H 2.005644 5.305921 7.106217 3.769118 5.175158 32 H 2.010343 4.195110 6.320078 2.096470 2.643175 33 H 2.040049 6.014578 8.275625 3.950565 4.842645 34 H 2.041820 6.389377 8.538038 4.451637 5.645972 35 H 4.946592 4.180928 5.138677 3.225905 1.946433 36 H 4.734748 4.325862 3.200493 3.198151 2.647999 37 H 4.171994 4.935407 5.670675 4.374953 5.557959 38 H 8.202671 4.722751 1.941787 5.878544 5.050007 39 H 5.037555 1.829245 5.053865 3.670386 4.421547 6 7 8 9 10 6 C 0.000000 7 C 1.544116 0.000000 8 C 2.446156 1.543850 0.000000 9 C 2.900062 2.528097 1.530868 0.000000 10 C 4.324534 3.890605 2.535228 1.519371 0.000000 11 C 2.894236 3.585710 2.931130 2.546078 3.068508 12 N 5.081074 4.944010 3.792038 2.416964 1.463497 13 N 3.780640 4.301933 3.761487 2.422875 2.844814 14 N 6.063548 6.414846 5.586172 4.112756 3.671450 15 O 1.422176 2.405214 2.778335 3.422452 4.561237 16 O 2.761862 2.397589 1.413974 2.418177 3.006930 17 O 3.526303 4.021737 3.524222 4.100261 4.554833 18 O 2.466328 3.801435 4.212335 3.714839 4.892458 19 O 2.465799 1.414204 2.462724 2.974252 4.335863 20 O 5.178925 4.363345 3.039043 2.393306 1.399990 21 O 4.162373 4.602684 3.580896 3.067158 2.898124 22 O 2.894223 2.400968 3.755247 4.927351 6.246995 23 H 2.791440 2.142174 2.667275 4.114494 5.124643 24 H 3.462900 2.125515 2.760383 4.145694 5.147391 25 H 2.160155 2.707030 3.238004 2.671174 4.062103 26 H 1.088275 2.173266 3.414843 3.910763 5.375083 27 H 3.418465 2.178053 1.089942 2.163099 2.718628 28 H 3.265735 2.731592 2.159716 1.094393 2.096112 29 H 4.521895 4.192344 2.721614 2.147990 1.089180 30 H 3.067515 4.145926 3.825805 3.450445 4.092689 31 H 6.061941 5.853162 4.609119 3.333112 2.103367 32 H 4.084781 4.888126 4.556425 3.336774 3.835950 33 H 6.261705 6.814094 6.156821 4.709248 4.499912 34 H 6.910632 7.124513 6.169538 4.702060 3.979048 35 H 2.704692 4.062512 4.766379 4.404199 5.688684 36 H 2.683045 1.975235 2.644191 2.618953 3.967199 37 H 5.742557 4.877986 3.444924 3.085287 1.936713 38 H 3.562572 3.185921 4.394147 5.670478 6.922107 39 H 4.134715 4.613743 3.856450 4.144676 4.305714 11 12 13 14 15 11 C 0.000000 12 N 3.465852 0.000000 13 N 2.469386 2.309136 0.000000 14 N 4.235925 2.301323 2.303168 0.000000 15 O 2.437415 5.386417 4.206566 6.376579 0.000000 16 O 2.455172 4.240140 4.165373 5.924981 2.314985 17 O 2.366667 5.401533 4.819160 6.493874 2.247632 18 O 2.904647 4.941663 2.789953 4.902841 2.968817 19 O 4.618560 5.231399 4.636431 6.631797 3.672354 20 O 4.401026 2.312904 4.036179 4.581694 5.554728 21 O 1.339901 3.141027 2.906860 3.958609 3.605183 22 O 5.497473 7.342338 6.506549 8.719584 3.392655 23 H 4.380957 6.387441 5.939180 7.999831 2.573893 24 H 5.333942 6.447999 6.288988 8.245518 3.881096 25 H 3.471017 4.301175 2.712673 4.846588 3.377493 26 H 3.845493 6.077691 4.596776 6.898771 2.021735 27 H 3.893049 4.111627 4.570633 6.152890 3.750799 28 H 3.496094 2.679466 2.681914 4.231667 4.132584 29 H 2.780965 2.081811 3.309574 4.082132 4.412764 30 H 1.107637 4.273653 2.764790 4.532509 2.520767 31 H 4.291394 1.005621 3.199921 2.472410 6.303223 32 H 2.837762 3.205801 1.007473 2.490221 4.467292 33 H 4.523522 3.215874 2.527386 1.002247 6.584438 34 H 5.003848 2.524167 3.215953 1.002153 7.203977 35 H 3.798276 5.771798 3.622851 5.691802 3.372335 36 H 4.464146 4.647106 4.002289 5.898228 3.974400 37 H 4.773144 2.889895 4.750871 5.164347 5.934297 38 H 5.998371 8.071186 7.254256 9.473826 3.745128 39 H 2.201076 5.000266 4.605764 5.996646 2.987679 16 17 18 19 20 16 O 0.000000 17 O 2.239868 0.000000 18 O 4.438625 4.501007 0.000000 19 O 3.662686 5.401730 4.252875 0.000000 20 O 3.751370 5.611513 6.039953 4.531764 0.000000 21 O 2.933195 2.708742 4.110154 5.619322 4.226489 22 O 4.120520 5.142126 5.181535 2.772933 6.599524 23 H 2.456257 3.518907 5.192389 3.282621 5.545036 24 H 3.311846 5.022417 5.874953 2.507953 5.159286 25 H 4.095263 5.129374 2.044144 2.580379 4.851748 26 H 3.736377 4.268440 2.695414 2.745621 6.171521 27 H 2.023006 4.262317 5.264527 2.747998 2.699637 28 H 3.355107 5.124737 3.963721 2.612674 2.495641 29 H 2.646804 3.891773 5.166654 4.925592 2.077320 30 H 3.343023 2.660873 2.400711 5.145776 5.444302 31 H 4.982651 6.097097 5.903099 6.117498 2.541467 32 H 4.856570 5.160077 2.445184 5.218969 5.042287 33 H 6.465986 6.821987 4.722084 7.016647 5.484186 34 H 6.512151 7.162097 5.887473 7.305004 4.676318 35 H 5.080220 5.159796 0.957359 4.339461 6.749394 36 H 3.937193 5.655729 3.925757 0.955800 4.201272 37 H 3.888049 5.670876 6.733416 5.190665 0.956066 38 H 4.514082 5.271718 5.828059 3.704528 7.285159 39 H 2.602412 0.975249 4.743070 5.933532 5.432472 21 22 23 24 25 21 O 0.000000 22 O 6.596003 0.000000 23 H 5.215031 2.073419 0.000000 24 H 6.132576 2.071431 1.774746 0.000000 25 H 4.594913 4.432155 4.685774 4.738701 0.000000 26 H 5.153571 2.545895 3.129376 3.744778 2.536693 27 H 4.318588 4.067062 2.934414 2.527057 4.082162 28 H 4.072365 5.050250 4.628536 4.282531 2.415962 29 H 2.266114 6.427776 5.006795 5.319136 4.685242 30 H 2.053438 5.784895 4.889818 5.987222 3.619775 31 H 3.720107 8.247599 7.201078 7.216562 5.286736 32 H 3.355384 6.915948 6.487990 6.960481 2.943073 33 H 4.388012 9.019759 8.431309 8.759999 4.944969 34 H 4.534985 9.478890 8.674629 8.839224 5.706895 35 H 5.042041 5.065300 5.436122 6.045687 2.248898 36 H 5.426371 3.659031 4.054834 3.389977 2.002542 37 H 4.402805 7.004563 5.732492 5.412128 5.669947 38 H 7.053858 0.955256 2.178010 2.502348 5.290610 39 H 2.061897 5.999008 4.345006 5.715655 5.433460 26 27 28 29 30 26 H 0.000000 27 H 4.287289 0.000000 28 H 4.110773 2.532323 0.000000 29 H 5.608860 2.933083 3.009322 0.000000 30 H 3.797694 4.855035 4.267003 3.855010 0.000000 31 H 7.071086 4.779176 3.548524 2.514922 5.096652 32 H 4.744865 5.446865 3.555570 4.209545 2.729286 33 H 6.994154 6.829864 4.802068 4.885536 4.580368 34 H 7.785346 6.605636 4.784312 4.366514 5.393093 35 H 2.542957 5.786292 4.507014 6.021486 3.265300 36 H 3.063681 3.011038 1.992524 4.709488 4.980839 37 H 6.760604 2.953454 3.368179 2.136951 5.859787 38 H 3.178561 4.660294 5.893798 6.986861 6.242538 39 H 4.970198 4.557873 5.220634 3.510428 2.562961 31 32 33 34 35 31 H 0.000000 32 H 4.003834 0.000000 33 H 3.471533 2.298540 0.000000 34 H 2.280476 3.489377 1.716840 0.000000 35 H 6.743346 3.234093 5.445358 6.678606 0.000000 36 H 5.536440 4.584135 6.262490 6.565210 4.061534 37 H 2.901823 5.747701 6.103431 5.164016 7.476668 38 H 8.959989 7.642284 9.772661 10.234971 5.704177 39 H 5.594400 4.950125 6.350370 6.596820 5.513504 36 37 38 39 36 H 0.000000 37 H 4.981815 0.000000 38 H 4.598946 7.604341 0.000000 39 H 6.064872 5.433261 6.188783 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.112185 0.026549 0.631553 2 6 0 0.794448 0.990196 -1.366375 3 6 0 3.302422 -1.024818 -0.108152 4 6 0 -0.745579 0.507372 0.479469 5 6 0 0.344882 0.956704 1.454709 6 6 0 1.710141 0.734495 0.779013 7 6 0 1.944175 -0.771478 0.530882 8 6 0 0.818319 -1.190352 -0.438895 9 6 0 -0.554052 -0.985207 0.207687 10 6 0 -1.685026 -1.533501 -0.645988 11 6 0 -0.614098 1.335677 -0.837495 12 7 0 -2.953537 -1.100047 -0.058773 13 7 0 -2.059661 0.708985 1.063945 14 7 0 -4.343113 0.428531 0.955435 15 8 0 1.794168 1.410791 -0.469245 16 8 0 0.930952 -0.408329 -1.611531 17 8 0 0.987321 1.621692 -2.556437 18 8 0 0.106914 2.303050 1.804721 19 8 0 1.945848 -1.530844 1.723917 20 8 0 -1.663964 -2.933238 -0.629683 21 8 0 -1.557974 1.135893 -1.767290 22 8 0 4.322827 -0.509519 0.725909 23 1 0 3.326732 -0.561151 -1.091834 24 1 0 3.412947 -2.108233 -0.226486 25 1 0 0.293832 0.345525 2.363008 26 1 0 2.504383 1.138252 1.403915 27 1 0 0.940827 -2.231912 -0.735744 28 1 0 -0.602792 -1.541113 1.149116 29 1 0 -1.616164 -1.126638 -1.653973 30 1 0 -0.528327 2.389933 -0.508790 31 1 0 -3.777837 -1.535776 -0.435526 32 1 0 -2.216310 1.609020 1.488681 33 1 0 -4.488105 1.259490 1.496713 34 1 0 -5.147793 -0.114172 0.705890 35 1 0 0.703544 2.551836 2.510889 36 1 0 1.104564 -1.475805 2.174212 37 1 0 -1.713150 -3.257648 -1.527681 38 1 0 5.072315 -0.279839 0.179988 39 1 0 0.076104 1.686160 -2.897960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889100 0.2581272 0.2450233 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.2501154463 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.2112360090 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53519 LenP2D= 111269. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.04D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000215 0.000234 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17467707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2412 2402. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2412 2402. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1195.57261715 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53519 LenP2D= 111269. 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 0.000257026 0.000253314 -0.000150777 2 6 0.000091685 -0.000065180 0.000018647 3 6 -0.000043063 0.000025606 0.000014684 4 6 0.000140667 -0.000008179 0.000239372 5 6 -0.000020019 -0.000015097 -0.000025197 6 6 -0.000021588 0.000039225 -0.000033215 7 6 -0.000021245 0.000073181 0.000014569 8 6 0.000062168 -0.000033512 0.000061127 9 6 -0.000082620 0.000035517 -0.000102458 10 6 -0.000258106 0.000178323 0.000050229 11 6 -0.000046756 0.000040826 -0.000200352 12 7 -0.000017875 -0.000045887 0.000154242 13 7 -0.000215877 -0.000212972 -0.000082195 14 7 0.000112029 -0.000192346 0.000126950 15 8 -0.000004411 0.000004602 0.000030602 16 8 -0.000045437 0.000006038 -0.000009191 17 8 0.000030153 0.000134617 -0.000023356 18 8 -0.000009660 -0.000014388 0.000027612 19 8 0.000017640 -0.000030706 -0.000016765 20 8 0.000066555 -0.000165327 -0.000049472 21 8 0.000055439 -0.000020602 0.000002568 22 8 0.000099260 -0.000078449 0.000016838 23 1 0.000027237 -0.000003468 0.000010638 24 1 -0.000043271 -0.000003861 -0.000029567 25 1 -0.000009706 -0.000012288 0.000015304 26 1 0.000005512 0.000004161 0.000001928 27 1 -0.000021369 0.000000403 0.000003500 28 1 0.000032670 -0.000006078 0.000029903 29 1 0.000064824 -0.000041092 -0.000045890 30 1 0.000018079 -0.000000366 0.000055272 31 1 -0.000027884 0.000009871 -0.000004147 32 1 -0.000010056 0.000023748 0.000026329 33 1 -0.000010512 0.000049906 -0.000042091 34 1 -0.000028756 0.000071037 -0.000035326 35 1 0.000004835 0.000010682 -0.000029094 36 1 -0.000001191 0.000000025 0.000004865 37 1 -0.000006374 0.000078016 -0.000017486 38 1 -0.000069961 0.000047130 0.000003847 39 1 -0.000070044 -0.000136430 -0.000012449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258106 RMS 0.000081041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272394 RMS 0.000032592 Search for a local minimum. Step number 22 out of a maximum of 234 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 12 13 14 15 16 17 18 19 20 21 22 DE= -8.12D-06 DEPred=-5.11D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D+00 3.1417D-01 Trust test= 1.59D+00 RLast= 1.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00030 0.00353 0.00498 0.00707 0.00810 Eigenvalues --- 0.00814 0.00905 0.01024 0.01149 0.01277 Eigenvalues --- 0.01380 0.01530 0.01651 0.02000 0.02069 Eigenvalues --- 0.02546 0.02959 0.03199 0.03476 0.03679 Eigenvalues --- 0.04324 0.04357 0.04687 0.04881 0.05060 Eigenvalues --- 0.05142 0.05239 0.05388 0.05525 0.05714 Eigenvalues --- 0.05966 0.06046 0.06094 0.06136 0.06312 Eigenvalues --- 0.06579 0.06643 0.06891 0.07023 0.07413 Eigenvalues --- 0.07621 0.07842 0.08486 0.08744 0.09310 Eigenvalues --- 0.10071 0.10475 0.10950 0.11159 0.11477 Eigenvalues --- 0.12689 0.13323 0.13711 0.13866 0.14555 Eigenvalues --- 0.15324 0.15700 0.15946 0.15988 0.16007 Eigenvalues --- 0.16191 0.16315 0.16463 0.17229 0.18999 Eigenvalues --- 0.19324 0.21211 0.22235 0.23196 0.24165 Eigenvalues --- 0.25328 0.25575 0.26035 0.26924 0.27126 Eigenvalues --- 0.28563 0.29760 0.30808 0.31929 0.32142 Eigenvalues --- 0.33177 0.34739 0.35409 0.36644 0.37099 Eigenvalues --- 0.37210 0.37232 0.37237 0.37241 0.37294 Eigenvalues --- 0.37332 0.37765 0.38095 0.39745 0.40294 Eigenvalues --- 0.40795 0.41888 0.45179 0.47491 0.47697 Eigenvalues --- 0.48038 0.48179 0.50009 0.54295 0.55337 Eigenvalues --- 0.55469 0.55522 0.55758 0.56681 0.63749 Eigenvalues --- 0.65781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.48194664D-06. 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: 1.00589 1.38484 -1.98327 0.59254 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00376328 RMS(Int)= 0.00006082 Iteration 2 RMS(Cart)= 0.00006072 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51478 -0.00013 0.00017 -0.00025 -0.00008 2.51470 R2 2.50735 0.00027 0.00001 0.00023 0.00024 2.50759 R3 2.52239 -0.00010 0.00009 -0.00016 -0.00007 2.52232 R4 2.91721 0.00003 0.00093 -0.00025 0.00068 2.91789 R5 2.65987 -0.00001 -0.00014 0.00010 -0.00004 2.65984 R6 2.69550 -0.00006 0.00004 -0.00018 -0.00013 2.69537 R7 2.57186 -0.00003 -0.00004 0.00001 -0.00003 2.57183 R8 2.87672 0.00001 0.00042 -0.00002 0.00040 2.87712 R9 2.67409 0.00000 -0.00022 0.00014 -0.00008 2.67401 R10 2.05556 0.00001 -0.00014 -0.00003 -0.00017 2.05538 R11 2.07010 -0.00003 -0.00001 -0.00007 -0.00008 2.07002 R12 2.89202 0.00003 0.00025 -0.00008 0.00017 2.89220 R13 2.88970 -0.00007 -0.00051 0.00007 -0.00044 2.88926 R14 2.95050 -0.00011 0.00004 -0.00031 -0.00028 2.95022 R15 2.74438 0.00008 0.00014 0.00009 0.00023 2.74461 R16 2.90912 -0.00002 -0.00015 -0.00004 -0.00018 2.90893 R17 2.66698 0.00000 -0.00011 0.00007 -0.00004 2.66695 R18 2.07108 -0.00001 0.00003 -0.00002 0.00001 2.07109 R19 2.91796 -0.00000 0.00010 -0.00009 0.00001 2.91797 R20 2.68752 0.00001 0.00014 -0.00003 0.00011 2.68763 R21 2.05654 -0.00001 -0.00003 0.00000 -0.00003 2.05651 R22 2.91745 -0.00002 -0.00026 0.00009 -0.00017 2.91728 R23 2.67246 0.00003 0.00024 -0.00006 0.00018 2.67264 R24 2.89292 0.00003 -0.00001 0.00006 0.00006 2.89298 R25 2.67202 -0.00004 0.00018 -0.00006 0.00012 2.67214 R26 2.05969 -0.00002 0.00003 -0.00004 -0.00001 2.05968 R27 2.87120 -0.00002 0.00008 -0.00001 0.00007 2.87126 R28 2.06810 -0.00002 0.00006 -0.00009 -0.00003 2.06807 R29 2.76561 -0.00012 -0.00045 -0.00036 -0.00081 2.76480 R30 2.64560 0.00009 -0.00052 0.00067 0.00015 2.64574 R31 2.05825 -0.00005 -0.00012 -0.00006 -0.00018 2.05807 R32 2.53205 0.00001 -0.00025 0.00015 -0.00010 2.53195 R33 2.09313 -0.00001 0.00016 -0.00008 0.00007 2.09320 R34 1.90035 -0.00001 0.00004 -0.00006 -0.00001 1.90033 R35 1.90385 0.00001 0.00031 -0.00013 0.00018 1.90402 R36 1.89397 0.00003 -0.00004 0.00004 -0.00000 1.89397 R37 1.89379 0.00004 -0.00017 0.00010 -0.00007 1.89373 R38 1.84295 -0.00015 0.00087 -0.00053 0.00034 1.84329 R39 1.80915 -0.00000 -0.00000 0.00001 0.00000 1.80915 R40 1.80620 -0.00000 0.00002 0.00000 0.00002 1.80622 R41 1.80670 0.00001 -0.00014 0.00005 -0.00009 1.80661 R42 1.80517 -0.00002 -0.00014 -0.00001 -0.00015 1.80502 A1 2.10587 -0.00003 0.00019 -0.00011 0.00009 2.10596 A2 2.08376 -0.00000 -0.00020 0.00008 -0.00012 2.08364 A3 2.09158 0.00004 -0.00003 0.00005 0.00002 2.09160 A4 1.94210 0.00000 0.00035 -0.00009 0.00026 1.94235 A5 1.94510 -0.00001 -0.00026 0.00009 -0.00017 1.94493 A6 1.90185 -0.00001 -0.00018 0.00005 -0.00014 1.90172 A7 1.91192 0.00002 0.00029 -0.00006 0.00023 1.91216 A8 1.89444 -0.00001 -0.00026 -0.00005 -0.00032 1.89413 A9 1.86616 0.00001 0.00005 0.00007 0.00012 1.86628 A10 1.91279 0.00006 0.00132 0.00009 0.00141 1.91420 A11 1.90564 -0.00002 0.00009 -0.00003 0.00006 1.90570 A12 1.87545 -0.00002 -0.00034 -0.00003 -0.00036 1.87508 A13 1.94087 -0.00001 0.00035 -0.00004 0.00031 1.94118 A14 1.92951 -0.00003 -0.00085 -0.00020 -0.00105 1.92845 A15 1.89825 0.00001 -0.00060 0.00021 -0.00038 1.89787 A16 1.88662 0.00000 0.00008 -0.00001 0.00007 1.88669 A17 1.89837 0.00001 -0.00026 0.00023 -0.00003 1.89834 A18 1.92571 -0.00001 -0.00033 0.00002 -0.00031 1.92540 A19 1.93623 0.00000 0.00033 -0.00017 0.00016 1.93639 A20 1.89691 -0.00000 -0.00043 0.00008 -0.00036 1.89656 A21 1.91986 0.00000 0.00061 -0.00015 0.00046 1.92031 A22 1.88581 -0.00001 0.00015 -0.00012 0.00003 1.88585 A23 1.89440 0.00001 -0.00001 0.00006 0.00004 1.89445 A24 1.90838 0.00001 -0.00039 0.00015 -0.00024 1.90814 A25 1.97805 0.00000 0.00036 -0.00012 0.00024 1.97830 A26 1.90136 0.00000 0.00002 0.00001 0.00003 1.90139 A27 1.89505 -0.00001 -0.00017 0.00004 -0.00013 1.89492 A28 1.92381 0.00001 0.00025 -0.00001 0.00024 1.92405 A29 1.94874 0.00001 -0.00006 0.00003 -0.00003 1.94871 A30 1.91947 -0.00000 0.00017 -0.00001 0.00016 1.91963 A31 1.88998 -0.00001 -0.00023 -0.00002 -0.00025 1.88973 A32 1.92144 -0.00000 -0.00021 -0.00001 -0.00021 1.92122 A33 1.85922 0.00000 0.00007 0.00000 0.00007 1.85930 A34 1.94443 0.00000 -0.00021 0.00008 -0.00013 1.94429 A35 1.91965 -0.00001 0.00022 -0.00012 0.00010 1.91975 A36 1.83767 -0.00000 -0.00054 0.00012 -0.00043 1.83724 A37 1.82867 0.00000 0.00021 -0.00001 0.00019 1.82887 A38 1.96959 0.00000 0.00033 -0.00003 0.00031 1.96990 A39 1.96611 0.00001 -0.00000 -0.00004 -0.00004 1.96607 A40 1.93059 -0.00001 0.00013 -0.00017 -0.00004 1.93055 A41 1.88893 0.00001 -0.00044 0.00014 -0.00030 1.88863 A42 1.92665 0.00000 -0.00004 -0.00000 -0.00004 1.92660 A43 1.92577 -0.00001 0.00019 -0.00000 0.00019 1.92596 A44 1.92181 0.00001 0.00021 -0.00002 0.00020 1.92201 A45 1.86889 -0.00000 -0.00007 0.00006 -0.00001 1.86888 A46 1.89457 0.00001 0.00005 0.00000 0.00006 1.89463 A47 1.93785 -0.00001 -0.00003 0.00012 0.00009 1.93794 A48 1.91488 0.00001 0.00029 0.00003 0.00033 1.91521 A49 1.96236 -0.00001 -0.00009 -0.00000 -0.00009 1.96227 A50 1.91260 -0.00001 -0.00033 -0.00005 -0.00038 1.91222 A51 1.84094 0.00001 0.00011 -0.00011 -0.00000 1.84094 A52 1.88901 0.00007 -0.00040 0.00044 0.00004 1.88905 A53 1.92097 -0.00005 0.00109 -0.00044 0.00066 1.92163 A54 1.91571 0.00001 0.00002 0.00019 0.00021 1.91591 A55 1.88020 -0.00002 -0.00101 0.00003 -0.00099 1.87921 A56 1.89177 -0.00001 0.00035 0.00011 0.00047 1.89224 A57 1.96417 0.00001 -0.00010 -0.00030 -0.00040 1.96378 A58 1.82047 0.00001 -0.00033 0.00012 -0.00022 1.82025 A59 1.95158 -0.00002 -0.00024 0.00002 -0.00022 1.95136 A60 1.81731 -0.00003 -0.00018 -0.00006 -0.00024 1.81707 A61 2.03409 -0.00000 0.00044 -0.00025 0.00019 2.03428 A62 1.83501 0.00003 -0.00012 0.00036 0.00024 1.83525 A63 1.98493 0.00001 0.00032 -0.00014 0.00019 1.98512 A64 2.16785 0.00004 -0.00049 0.00044 -0.00004 2.16781 A65 2.05267 -0.00004 0.00070 -0.00025 0.00045 2.05312 A66 2.01731 0.00001 -0.00031 0.00027 -0.00005 2.01727 A67 2.11206 -0.00007 0.00014 -0.00026 -0.00013 2.11194 A68 2.06409 0.00002 -0.00018 0.00003 -0.00017 2.06392 A69 2.02015 0.00003 -0.00189 0.00084 -0.00106 2.01909 A70 2.11080 0.00002 -0.00072 0.00034 -0.00037 2.11043 A71 2.11410 0.00006 0.00027 0.00017 0.00043 2.11453 A72 2.05704 -0.00008 0.00044 -0.00049 -0.00005 2.05699 A73 1.95559 -0.00002 -0.00035 0.00009 -0.00026 1.95533 A74 1.97371 0.00000 -0.00008 -0.00006 -0.00014 1.97357 A75 1.77672 -0.00002 -0.00032 0.00007 -0.00025 1.77647 A76 1.90261 -0.00001 0.00011 -0.00004 0.00007 1.90268 A77 1.94494 -0.00001 0.00033 -0.00007 0.00026 1.94520 A78 1.90450 -0.00004 0.00050 -0.00046 0.00004 1.90454 A79 1.89281 0.00002 0.00057 0.00001 0.00058 1.89339 D1 -0.23919 0.00001 -0.00054 0.00090 0.00036 -0.23883 D2 -3.04700 -0.00001 -0.00017 -0.00077 -0.00094 -3.04795 D3 2.96993 -0.00000 0.00021 0.00047 0.00068 2.97061 D4 0.16212 -0.00003 0.00058 -0.00121 -0.00062 0.16149 D5 0.33249 0.00000 -0.00080 0.00065 -0.00015 0.33234 D6 3.01994 -0.00003 -0.00611 0.00236 -0.00376 3.01618 D7 -2.87693 0.00001 -0.00156 0.00108 -0.00048 -2.87741 D8 -0.18948 -0.00002 -0.00687 0.00279 -0.00409 -0.19356 D9 3.11150 -0.00000 -0.00150 0.00056 -0.00094 3.11056 D10 0.02472 -0.00000 -0.00127 0.00010 -0.00117 0.02355 D11 0.03687 -0.00001 -0.00076 0.00014 -0.00062 0.03625 D12 -3.04991 -0.00001 -0.00053 -0.00032 -0.00085 -3.05076 D13 -1.10081 -0.00001 -0.00016 0.00019 0.00003 -1.10078 D14 2.96951 0.00000 -0.00033 0.00041 0.00007 2.96958 D15 0.81911 0.00002 -0.00048 0.00060 0.00012 0.81923 D16 1.03885 0.00001 0.00028 0.00011 0.00039 1.03924 D17 -1.17402 0.00002 0.00010 0.00033 0.00043 -1.17359 D18 2.95877 0.00003 -0.00004 0.00053 0.00049 2.95925 D19 3.09409 0.00001 0.00007 0.00028 0.00035 3.09443 D20 0.88122 0.00002 -0.00011 0.00050 0.00039 0.88161 D21 -1.26918 0.00004 -0.00025 0.00070 0.00044 -1.26874 D22 1.10958 -0.00001 0.00002 -0.00009 -0.00007 1.10952 D23 -1.04907 -0.00001 -0.00009 -0.00011 -0.00019 -1.04926 D24 -3.08091 -0.00003 -0.00016 -0.00013 -0.00028 -3.08120 D25 -1.11565 0.00000 -0.00025 0.00011 -0.00015 -1.11579 D26 1.04124 0.00001 0.00022 0.00001 0.00023 1.04147 D27 3.09089 0.00002 0.00009 -0.00004 0.00005 3.09094 D28 -0.49680 0.00003 0.00122 -0.00011 0.00111 -0.49569 D29 -2.61441 0.00004 0.00107 0.00000 0.00107 -2.61334 D30 1.60767 0.00002 0.00083 0.00006 0.00090 1.60856 D31 1.01471 0.00001 -0.00183 0.00062 -0.00120 1.01351 D32 3.03453 0.00001 -0.00156 0.00058 -0.00098 3.03355 D33 -1.12601 0.00000 -0.00177 0.00054 -0.00123 -1.12724 D34 -1.11510 -0.00001 -0.00315 0.00064 -0.00251 -1.11761 D35 0.90472 -0.00001 -0.00288 0.00059 -0.00230 0.90242 D36 3.02736 -0.00002 -0.00309 0.00055 -0.00254 3.02482 D37 3.11208 -0.00000 -0.00230 0.00041 -0.00188 3.11019 D38 -1.15129 -0.00001 -0.00203 0.00037 -0.00166 -1.15296 D39 0.97135 -0.00001 -0.00224 0.00033 -0.00191 0.96944 D40 -2.66431 0.00004 0.03299 0.00203 0.03502 -2.62930 D41 -0.55571 0.00005 0.03420 0.00202 0.03622 -0.51949 D42 1.55480 0.00004 0.03310 0.00213 0.03523 1.59004 D43 1.07970 0.00001 -0.00025 0.00008 -0.00017 1.07953 D44 -3.05189 0.00001 0.00028 -0.00010 0.00017 -3.05171 D45 -0.98741 0.00001 -0.00015 0.00006 -0.00009 -0.98750 D46 -1.02408 -0.00000 -0.00054 0.00016 -0.00038 -1.02446 D47 1.12752 -0.00000 -0.00001 -0.00003 -0.00004 1.12748 D48 -3.09118 0.00000 -0.00044 0.00013 -0.00031 -3.09149 D49 -3.13142 -0.00000 -0.00092 0.00018 -0.00073 -3.13216 D50 -0.97982 -0.00000 -0.00039 -0.00000 -0.00039 -0.98022 D51 1.08466 0.00000 -0.00082 0.00016 -0.00066 1.08400 D52 -1.07452 -0.00001 -0.00003 -0.00012 -0.00016 -1.07468 D53 3.04312 0.00000 0.00006 -0.00020 -0.00014 3.04298 D54 1.01506 -0.00001 -0.00023 -0.00016 -0.00039 1.01467 D55 1.00543 0.00000 -0.00011 0.00005 -0.00005 1.00538 D56 -1.16012 0.00002 -0.00002 -0.00002 -0.00004 -1.16016 D57 3.09501 0.00001 -0.00031 0.00002 -0.00029 3.09472 D58 3.11837 0.00000 0.00057 -0.00019 0.00038 3.11875 D59 0.95282 0.00002 0.00066 -0.00027 0.00039 0.95322 D60 -1.07523 0.00001 0.00037 -0.00023 0.00014 -1.07509 D61 1.06363 -0.00000 -0.00006 -0.00004 -0.00010 1.06353 D62 -3.05905 -0.00002 -0.00034 -0.00008 -0.00043 -3.05948 D63 -0.84334 0.00002 0.00030 -0.00014 0.00016 -0.84318 D64 -1.00925 -0.00001 -0.00020 -0.00007 -0.00026 -1.00951 D65 1.15125 -0.00003 -0.00047 -0.00012 -0.00059 1.15066 D66 -2.91622 0.00001 0.00017 -0.00018 -0.00000 -2.91622 D67 -3.10861 -0.00001 -0.00027 0.00005 -0.00022 -3.10883 D68 -0.94810 -0.00003 -0.00054 -0.00000 -0.00055 -0.94865 D69 1.26761 0.00001 0.00010 -0.00006 0.00004 1.26765 D70 -2.75675 -0.00002 0.00115 -0.00100 0.00015 -2.75660 D71 0.82820 0.00001 0.00594 -0.00248 0.00346 0.83166 D72 -0.69098 -0.00002 0.00079 -0.00095 -0.00016 -0.69114 D73 2.89397 0.00001 0.00558 -0.00243 0.00315 2.89712 D74 1.43199 -0.00002 0.00130 -0.00120 0.00009 1.43208 D75 -1.26624 0.00001 0.00609 -0.00268 0.00340 -1.26284 D76 -1.12102 0.00001 0.00072 -0.00017 0.00055 -1.12047 D77 0.98042 -0.00000 0.00055 -0.00017 0.00038 0.98080 D78 3.04047 0.00000 0.00071 -0.00015 0.00056 3.04103 D79 3.06221 -0.00000 0.00040 -0.00008 0.00033 3.06253 D80 -1.11954 -0.00001 0.00023 -0.00008 0.00015 -1.11939 D81 0.94051 -0.00001 0.00039 -0.00006 0.00033 0.94084 D82 0.95055 0.00001 0.00036 -0.00005 0.00031 0.95086 D83 3.05199 -0.00000 0.00019 -0.00005 0.00014 3.05213 D84 -1.17114 0.00000 0.00034 -0.00003 0.00031 -1.17083 D85 2.99539 -0.00001 -0.00005 -0.00048 -0.00053 2.99486 D86 -1.19272 -0.00002 0.00036 -0.00067 -0.00030 -1.19303 D87 0.92249 -0.00002 0.00052 -0.00071 -0.00020 0.92229 D88 -3.11870 -0.00001 -0.00039 0.00011 -0.00028 -3.11898 D89 1.08948 0.00001 -0.00067 0.00023 -0.00044 1.08904 D90 -1.05569 -0.00000 -0.00101 0.00030 -0.00071 -1.05640 D91 1.02806 -0.00001 -0.00032 0.00009 -0.00023 1.02783 D92 -1.04694 0.00000 -0.00060 0.00020 -0.00040 -1.04733 D93 3.09107 -0.00001 -0.00093 0.00027 -0.00066 3.09041 D94 -0.99818 -0.00000 -0.00015 0.00009 -0.00006 -0.99824 D95 -3.07318 0.00001 -0.00043 0.00021 -0.00022 -3.07340 D96 1.06483 -0.00000 -0.00077 0.00028 -0.00049 1.06434 D97 -1.02726 -0.00001 -0.00008 -0.00001 -0.00010 -1.02736 D98 1.09387 -0.00001 0.00003 -0.00001 0.00002 1.09389 D99 -3.12308 -0.00001 -0.00030 -0.00003 -0.00032 -3.12340 D100 3.10863 0.00001 0.00041 -0.00010 0.00031 3.10894 D101 -1.06293 -0.00000 0.00044 -0.00011 0.00033 -1.06261 D102 0.97718 0.00000 0.00008 0.00004 0.00012 0.97730 D103 -1.08292 0.00001 0.00039 -0.00008 0.00031 -1.08260 D104 1.02870 -0.00000 0.00042 -0.00010 0.00033 1.02903 D105 3.06882 0.00000 0.00006 0.00006 0.00012 3.06894 D106 1.06451 0.00002 0.00094 -0.00014 0.00080 1.06531 D107 -3.10705 0.00000 0.00097 -0.00016 0.00082 -3.10624 D108 -1.06694 0.00001 0.00061 -0.00000 0.00061 -1.06633 D109 -3.08255 0.00001 -0.00616 0.00020 -0.00596 -3.08851 D110 1.07617 0.00000 -0.00574 0.00004 -0.00570 1.07047 D111 -0.99039 -0.00001 -0.00624 0.00010 -0.00614 -0.99653 D112 1.10675 0.00000 0.00005 0.00002 0.00007 1.10682 D113 -3.02557 -0.00001 -0.00001 0.00017 0.00017 -3.02540 D114 -0.98426 -0.00001 -0.00014 0.00001 -0.00013 -0.98439 D115 -0.98286 0.00001 0.00040 -0.00005 0.00035 -0.98251 D116 1.16801 -0.00001 0.00034 0.00010 0.00045 1.16846 D117 -3.07387 -0.00001 0.00021 -0.00006 0.00015 -3.07372 D118 -3.04216 0.00001 0.00023 -0.00011 0.00013 -3.04203 D119 -0.89128 -0.00001 0.00017 0.00004 0.00022 -0.89106 D120 1.15002 -0.00001 0.00004 -0.00012 -0.00008 1.14994 D121 -1.06042 0.00001 -0.00004 -0.00000 -0.00004 -1.06046 D122 1.05419 -0.00001 -0.00004 -0.00012 -0.00017 1.05402 D123 -3.13746 0.00000 0.00028 -0.00011 0.00017 -3.13729 D124 -0.85576 -0.00002 -0.00195 0.00155 -0.00040 -0.85616 D125 -2.90637 -0.00000 -0.00111 0.00151 0.00039 -2.90597 D126 1.20580 0.00002 -0.00175 0.00206 0.00030 1.20610 D127 -2.98222 -0.00001 -0.00194 0.00147 -0.00047 -2.98270 D128 1.25036 0.00000 -0.00110 0.00142 0.00032 1.25068 D129 -0.92066 0.00002 -0.00174 0.00197 0.00023 -0.92043 D130 1.21737 -0.00000 -0.00155 0.00159 0.00004 1.21741 D131 -0.83323 0.00001 -0.00072 0.00155 0.00083 -0.83240 D132 -3.00425 0.00003 -0.00135 0.00209 0.00074 -3.00351 D133 0.51363 -0.00001 0.00168 -0.00188 -0.00021 0.51342 D134 -2.95567 0.00001 0.00149 -0.00033 0.00116 -2.95451 D135 2.59022 -0.00005 0.00219 -0.00214 0.00005 2.59027 D136 -0.87907 -0.00003 0.00201 -0.00059 0.00141 -0.87766 D137 -1.56315 -0.00005 0.00168 -0.00242 -0.00074 -1.56389 D138 1.25075 -0.00004 0.00149 -0.00087 0.00062 1.25137 D139 -2.27725 -0.00003 0.01518 -0.00275 0.01243 -2.26482 D140 1.94987 -0.00007 0.01565 -0.00305 0.01260 1.96247 D141 -0.13448 -0.00005 0.01593 -0.00303 0.01290 -0.12158 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.037648 0.001800 NO RMS Displacement 0.003760 0.001200 NO Predicted change in Energy=-2.670059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674220 -0.815945 -2.145795 2 6 0 -4.992157 -3.535063 1.416950 3 6 0 -3.857906 -6.694890 0.605646 4 6 0 -5.211759 -2.833183 -0.922042 5 6 0 -6.099103 -4.056412 -1.164352 6 6 0 -5.711876 -5.137232 -0.138948 7 6 0 -4.258387 -5.601706 -0.375472 8 6 0 -3.398793 -4.341060 -0.140807 9 6 0 -3.758086 -3.248095 -1.150751 10 6 0 -2.828529 -2.049418 -1.063010 11 6 0 -5.427159 -2.338729 0.543029 12 7 0 -3.376930 -0.982524 -1.900605 13 7 0 -5.545763 -1.774423 -1.858466 14 7 0 -5.087620 0.296085 -2.757398 15 8 0 -5.814596 -4.655594 1.195301 16 8 0 -3.630776 -3.887262 1.178191 17 8 0 -5.086161 -3.182243 2.728007 18 8 0 -7.449457 -3.656588 -1.072626 19 8 0 -4.062757 -6.163114 -1.658746 20 8 0 -1.566283 -2.381255 -1.569771 21 8 0 -4.795069 -1.210534 0.893507 22 8 0 -4.741397 -7.793252 0.481778 23 1 0 -3.870845 -6.291163 1.615520 24 1 0 -2.833894 -6.996885 0.360466 25 1 0 -5.917142 -4.442296 -2.173878 26 1 0 -6.391720 -5.983522 -0.215838 27 1 0 -2.339044 -4.585174 -0.213602 28 1 0 -3.639970 -3.635476 -2.167434 29 1 0 -2.784486 -1.691772 -0.035266 30 1 0 -6.526047 -2.293546 0.674739 31 1 0 -2.767864 -0.198107 -2.058674 32 1 0 -6.527781 -1.570845 -1.955360 33 1 0 -6.055805 0.433486 -2.977028 34 1 0 -4.436270 0.998026 -3.052795 35 1 0 -8.009084 -4.381727 -1.351066 36 1 0 -4.245772 -5.528413 -2.349567 37 1 0 -0.897170 -2.122216 -0.937984 38 1 0 -4.799136 -8.232367 1.328068 39 1 0 -4.941159 -2.218575 2.685863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.493088 0.000000 3 C 6.542078 3.453874 0.000000 4 C 2.419869 2.451886 4.368012 0.000000 5 C 3.673438 2.856616 3.888113 1.530484 0.000000 6 C 4.876237 2.346436 2.533362 2.484350 1.539341 7 C 5.119615 2.832350 1.522507 2.978653 2.529525 8 C 4.251249 2.369609 2.511671 2.484123 2.901782 9 C 2.782942 2.863280 3.869792 1.528930 2.476676 10 C 2.469909 3.610904 5.042265 2.512757 3.838613 11 C 3.180497 1.544079 4.630617 1.561190 2.513383 12 N 1.330724 4.486712 6.256497 2.783725 4.171460 13 N 1.326960 3.759612 5.756015 1.452385 2.448562 14 N 1.334755 5.666744 7.854680 3.629912 4.743957 15 O 5.215964 1.407525 2.887050 2.857925 2.451107 16 O 4.644420 1.426327 2.874399 2.832237 3.407163 17 O 5.433508 1.360951 4.283890 3.668852 4.115906 18 O 4.113743 3.500155 4.994709 2.389134 1.411287 19 O 5.404010 4.150945 2.334999 3.598803 2.971418 20 O 3.527219 4.689178 5.347094 3.730052 4.849430 21 O 3.067190 2.390873 5.571292 2.470392 3.746240 22 O 7.455968 4.366875 1.415026 5.176314 4.303148 23 H 6.691107 2.982090 1.087662 4.493874 4.205584 24 H 6.918971 4.214080 1.095406 4.963414 4.651133 25 H 3.833544 3.817423 4.128000 2.157291 1.095974 26 H 5.777403 3.258792 2.757008 3.437392 2.167731 27 H 4.836683 3.286403 2.725621 3.438583 3.914276 28 H 3.003314 3.832271 4.134910 2.159907 2.688995 29 H 2.965215 3.221873 5.156955 2.825039 4.225286 30 H 3.683473 2.108332 5.147386 2.137351 2.583067 31 H 2.005868 5.306856 7.105982 3.769375 5.175276 32 H 2.010429 4.193897 6.320033 2.095986 2.643388 33 H 2.039805 6.015628 8.275268 3.950508 4.842195 34 H 2.042000 6.390347 8.538129 4.451928 5.646112 35 H 4.946484 4.180981 5.139233 3.226000 1.946463 36 H 4.736289 4.326337 3.200686 3.199254 2.646952 37 H 4.175076 4.930595 5.661986 4.372803 5.554499 38 H 8.190644 4.702109 1.942073 5.863825 5.033952 39 H 5.038208 1.829175 5.053527 3.669869 4.420705 6 7 8 9 10 6 C 0.000000 7 C 1.544121 0.000000 8 C 2.446272 1.543761 0.000000 9 C 2.899980 2.528012 1.530898 0.000000 10 C 4.324601 3.890495 2.535208 1.519408 0.000000 11 C 2.894439 3.585622 2.931079 2.545907 3.068540 12 N 5.081044 4.943666 3.791718 2.416686 1.463069 13 N 3.780585 4.301709 3.761310 2.422470 2.844597 14 N 6.063573 6.414447 5.585857 4.112200 3.670944 15 O 1.422233 2.405045 2.778528 3.422609 4.561658 16 O 2.761930 2.397307 1.414038 2.418411 3.007366 17 O 3.526037 4.021268 3.524225 4.100352 4.555437 18 O 2.466425 3.801636 4.212442 3.714727 4.892450 19 O 2.466133 1.414300 2.462696 2.974596 4.335979 20 O 5.179634 4.364067 3.039879 2.393948 1.400067 21 O 4.162386 4.602252 3.580445 3.066917 2.898096 22 O 2.895094 2.402301 3.756039 4.928540 6.247964 23 H 2.792689 2.142333 2.666538 4.114029 5.123802 24 H 3.462730 2.125397 2.761122 4.146243 5.148178 25 H 2.160095 2.707390 3.238164 2.671035 4.061948 26 H 1.088258 2.173103 3.414809 3.910582 5.375054 27 H 3.418529 2.177939 1.089936 2.163264 2.718666 28 H 3.265397 2.731232 2.159452 1.094377 2.096132 29 H 4.522340 4.192339 2.721624 2.148102 1.089086 30 H 3.067819 4.145980 3.825852 3.450390 4.092800 31 H 6.061973 5.852667 4.608725 3.332760 2.102946 32 H 4.084626 4.888152 4.556013 3.336431 3.835333 33 H 6.261461 6.813395 6.156310 4.708380 4.499288 34 H 6.910794 7.124336 6.169430 4.701835 3.978818 35 H 2.705029 4.062986 4.766672 4.404115 5.688654 36 H 2.681291 1.975496 2.646847 2.621993 3.970794 37 H 5.736739 4.870426 3.437568 3.081836 1.936770 38 H 3.544727 3.180384 4.388716 5.663153 6.915881 39 H 4.134262 4.613407 3.856669 4.144777 4.306491 11 12 13 14 15 11 C 0.000000 12 N 3.466133 0.000000 13 N 2.469755 2.309267 0.000000 14 N 4.236786 2.301173 2.303254 0.000000 15 O 2.437915 5.386863 4.207008 6.377417 0.000000 16 O 2.455275 4.240392 4.165639 5.925508 2.315102 17 O 2.366838 5.402248 4.819640 6.495263 2.247347 18 O 2.904615 4.941826 2.790007 4.903096 2.968885 19 O 4.619018 5.231383 4.636789 6.631639 3.672485 20 O 4.401374 2.311783 4.035821 4.580221 5.555754 21 O 1.339850 3.141682 2.907725 3.960378 3.605407 22 O 5.497803 7.343264 6.507691 8.720637 3.392015 23 H 4.381106 6.386606 5.939266 7.999675 2.574847 24 H 5.334488 6.448245 6.289038 8.245470 3.881131 25 H 3.470830 4.300857 2.712002 4.845705 3.377481 26 H 3.845877 6.077613 4.596780 6.898817 2.021825 27 H 3.893001 4.111238 4.570443 6.152419 3.750924 28 H 3.496027 2.679280 2.681609 4.230948 4.132509 29 H 2.781492 2.081709 3.309915 4.082402 4.413627 30 H 1.107675 4.274121 2.765424 4.533743 2.521194 31 H 4.292199 1.005613 3.200247 2.472592 6.303977 32 H 2.836012 3.205773 1.007567 2.490533 4.466651 33 H 4.524508 3.215609 2.527090 1.002247 6.585230 34 H 5.004573 2.524346 3.216189 1.002117 7.204827 35 H 3.798391 5.771778 3.622629 5.691629 3.372650 36 H 4.465072 4.649898 4.002949 5.899136 3.973552 37 H 4.770857 2.893916 4.751596 5.168977 5.928743 38 H 5.978768 8.062706 7.239924 9.460907 3.720496 39 H 2.200538 5.001032 4.605838 5.997837 2.987261 16 17 18 19 20 16 O 0.000000 17 O 2.239895 0.000000 18 O 4.438661 4.500554 0.000000 19 O 3.662557 5.401533 4.253933 0.000000 20 O 3.752530 5.612666 6.040312 4.532412 0.000000 21 O 2.932831 2.708831 4.110309 5.619460 4.226510 22 O 4.120100 5.140604 5.182832 2.774841 6.601508 23 H 2.455124 3.518523 5.193610 3.282385 5.544770 24 H 3.312620 5.022893 5.874927 2.506491 5.161074 25 H 4.095350 5.129010 2.044036 2.581728 4.852093 26 H 3.736366 4.268240 2.695833 2.745597 6.172058 27 H 2.023052 4.262386 5.264648 2.747640 2.700669 28 H 3.355099 5.124669 3.963741 2.612751 2.496087 29 H 2.647426 3.892929 5.167066 4.925705 2.077044 30 H 3.343051 2.660633 2.400803 5.146505 5.444702 31 H 4.983150 6.098515 5.903448 6.117026 2.539480 32 H 4.855673 5.158372 2.445205 5.220465 5.042014 33 H 6.466488 6.823572 4.722046 7.016071 5.482604 34 H 6.512764 7.163427 5.887767 7.305123 4.675011 35 H 5.080474 5.159562 0.957360 4.340680 6.749770 36 H 3.939121 5.656194 3.924017 0.955811 4.206227 37 H 3.881518 5.666639 6.730891 5.183560 0.956017 38 H 4.501941 5.248425 5.807348 3.707441 7.285899 39 H 2.602825 0.975427 4.741907 5.933516 5.433845 21 22 23 24 25 21 O 0.000000 22 O 6.595800 0.000000 23 H 5.214239 2.073524 0.000000 24 H 6.132878 2.070624 1.774393 0.000000 25 H 4.594800 4.434387 4.686703 4.738696 0.000000 26 H 5.153771 2.546636 3.131026 3.743949 2.536636 27 H 4.318095 4.067753 2.933002 2.527999 4.082387 28 H 4.072341 5.051590 4.627820 4.282418 2.415887 29 H 2.266418 6.428444 5.005964 5.320081 4.685357 30 H 2.053548 5.785238 4.890410 5.987667 3.619739 31 H 3.721551 8.248331 7.200112 7.216646 5.286243 32 H 3.353827 6.917308 6.487827 6.960586 2.943783 33 H 4.390136 9.020545 8.431279 8.759566 4.943433 34 H 4.536493 9.480131 8.674397 8.839489 5.706363 35 H 5.042268 5.067109 5.437978 6.045741 2.248757 36 H 5.428014 3.659461 4.055155 3.390294 2.000998 37 H 4.402174 6.996745 5.722171 5.403634 5.666597 38 H 7.035269 0.955177 2.170859 2.514925 5.279982 39 H 2.061560 5.997909 4.344788 5.716667 5.432730 26 27 28 29 30 26 H 0.000000 27 H 4.287139 0.000000 28 H 4.110252 2.532153 0.000000 29 H 5.609266 2.932916 3.009316 0.000000 30 H 3.798302 4.855070 4.267103 3.855583 0.000000 31 H 7.071026 4.778550 3.547944 2.515053 5.097681 32 H 4.745120 5.446597 3.556279 4.208757 2.727585 33 H 6.993926 6.829186 4.800849 4.885920 4.581837 34 H 7.785508 6.605414 4.784067 4.366793 5.394082 35 H 2.543690 5.786585 4.506939 6.021927 3.265545 36 H 3.060232 3.014575 1.995840 4.712871 4.981009 37 H 6.754351 2.944468 3.365183 2.135917 5.857857 38 H 3.158682 4.661633 5.890128 6.978315 6.219217 39 H 4.969790 4.558365 5.220651 3.511880 2.561661 31 32 33 34 35 31 H 0.000000 32 H 4.004005 0.000000 33 H 3.471720 2.298676 0.000000 34 H 2.280918 3.489682 1.716782 0.000000 35 H 6.743424 3.234267 5.444753 6.678520 0.000000 36 H 5.539042 4.585335 6.262121 6.566980 4.058868 37 H 2.908202 5.748290 6.107441 5.170451 7.473643 38 H 8.952398 7.625286 9.757566 10.223688 5.684097 39 H 5.596082 4.947511 6.351708 6.598002 5.512548 36 37 38 39 36 H 0.000000 37 H 4.980750 0.000000 38 H 4.598107 7.595675 0.000000 39 H 6.065818 5.430967 6.166805 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.112454 0.027400 0.630938 2 6 0 0.795838 0.989679 -1.365839 3 6 0 3.301847 -1.026498 -0.107191 4 6 0 -0.745614 0.507767 0.479001 5 6 0 0.344698 0.956701 1.454736 6 6 0 1.710100 0.733423 0.779906 7 6 0 1.943287 -0.772637 0.531478 8 6 0 0.817566 -1.190868 -0.438590 9 6 0 -0.554898 -0.984738 0.207554 10 6 0 -1.685887 -1.532642 -0.646416 11 6 0 -0.613223 1.335930 -0.837788 12 7 0 -2.954049 -1.099038 -0.059623 13 7 0 -2.059756 0.709681 1.063539 14 7 0 -4.343300 0.429212 0.955182 15 8 0 1.795402 1.409742 -0.468318 16 8 0 0.931467 -0.408829 -1.611171 17 8 0 0.989766 1.621390 -2.555595 18 8 0 0.107227 2.303153 1.804601 19 8 0 1.944652 -1.532647 1.724217 20 8 0 -1.666590 -2.932479 -0.629962 21 8 0 -1.556347 1.136351 -1.768316 22 8 0 4.323437 -0.511191 0.725342 23 1 0 3.325930 -0.564777 -1.091692 24 1 0 3.412326 -2.110056 -0.223866 25 1 0 0.292619 0.345646 2.363063 26 1 0 2.504410 1.136294 1.405263 27 1 0 0.939651 -2.232481 -0.735403 28 1 0 -0.603956 -1.540739 1.148891 29 1 0 -1.616485 -1.126409 -1.654517 30 1 0 -0.526956 2.390250 -0.509288 31 1 0 -3.778270 -1.535298 -0.435915 32 1 0 -2.216207 1.611160 1.485497 33 1 0 -4.487821 1.259676 1.497346 34 1 0 -5.148293 -0.112694 0.705059 35 1 0 0.703334 2.551601 2.511331 36 1 0 1.105167 -1.473496 2.177363 37 1 0 -1.704530 -3.256787 -1.528491 38 1 0 5.060711 -0.253150 0.175609 39 1 0 0.078432 1.687249 -2.897049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889287 0.2581176 0.2450068 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.2396234740 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.2007370978 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53524 LenP2D= 111276. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.04D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000114 0.000151 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17554683. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2417 1359. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2404 2026. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1195.57262051 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53524 LenP2D= 111276. 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 0.000291204 0.000259584 -0.000190449 2 6 0.000042101 0.000046426 0.000026574 3 6 0.000011710 0.000084808 0.000005307 4 6 0.000071636 -0.000006880 0.000126418 5 6 0.000020022 0.000019056 -0.000063135 6 6 0.000027834 0.000009254 0.000006471 7 6 -0.000056959 0.000026764 -0.000033296 8 6 0.000014460 -0.000036328 0.000070463 9 6 0.000057358 -0.000058065 -0.000022570 10 6 -0.000185097 0.000102954 0.000051943 11 6 -0.000025313 -0.000105803 -0.000103558 12 7 -0.000087743 0.000000677 0.000136335 13 7 -0.000303826 -0.000160446 0.000045012 14 7 -0.000006105 -0.000217329 0.000155232 15 8 0.000010766 -0.000008116 -0.000062984 16 8 -0.000048458 0.000007265 -0.000028782 17 8 0.000062135 0.000346548 -0.000030784 18 8 -0.000010400 -0.000021390 0.000053510 19 8 -0.000010820 -0.000002967 0.000009697 20 8 0.000110483 -0.000225730 -0.000098843 21 8 0.000019884 0.000006255 -0.000000369 22 8 0.000081150 -0.000134272 0.000011194 23 1 0.000006312 -0.000007546 0.000008551 24 1 -0.000048441 -0.000012561 -0.000022688 25 1 -0.000003930 -0.000016627 0.000005076 26 1 -0.000010249 -0.000005666 0.000001248 27 1 -0.000010229 0.000004426 -0.000003029 28 1 0.000011631 -0.000002072 0.000028734 29 1 0.000027727 -0.000019563 0.000016907 30 1 0.000029425 0.000017936 0.000033405 31 1 -0.000036355 0.000019406 -0.000026824 32 1 0.000055410 0.000043799 -0.000049969 33 1 -0.000009112 0.000068867 -0.000047784 34 1 0.000016041 0.000075098 -0.000029643 35 1 0.000008532 0.000008958 -0.000027858 36 1 -0.000001472 0.000004401 0.000016359 37 1 0.000005194 0.000107917 0.000005342 38 1 -0.000072959 0.000057450 0.000000415 39 1 -0.000053545 -0.000276487 0.000028371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346548 RMS 0.000087794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285134 RMS 0.000036021 Search for a local minimum. Step number 23 out of a maximum of 234 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 13 14 15 16 17 18 19 20 21 22 23 DE= -3.36D-06 DEPred=-2.67D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D+00 2.0122D-01 Trust test= 1.26D+00 RLast= 6.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00341 0.00461 0.00605 0.00808 Eigenvalues --- 0.00814 0.00902 0.00978 0.01110 0.01275 Eigenvalues --- 0.01396 0.01611 0.01664 0.02022 0.02073 Eigenvalues --- 0.02566 0.02974 0.03198 0.03464 0.03664 Eigenvalues --- 0.04327 0.04370 0.04687 0.04864 0.05059 Eigenvalues --- 0.05138 0.05225 0.05383 0.05540 0.05825 Eigenvalues --- 0.05967 0.06049 0.06100 0.06158 0.06318 Eigenvalues --- 0.06632 0.06651 0.06896 0.07098 0.07433 Eigenvalues --- 0.07631 0.07823 0.08492 0.08757 0.09362 Eigenvalues --- 0.10136 0.10453 0.10941 0.11180 0.11471 Eigenvalues --- 0.12709 0.13360 0.13704 0.13833 0.14789 Eigenvalues --- 0.15353 0.15709 0.15939 0.15974 0.16019 Eigenvalues --- 0.16175 0.16395 0.16470 0.17355 0.19041 Eigenvalues --- 0.19390 0.21375 0.22351 0.23257 0.24282 Eigenvalues --- 0.25433 0.25564 0.26191 0.26720 0.27421 Eigenvalues --- 0.28613 0.30326 0.30854 0.31825 0.32202 Eigenvalues --- 0.33085 0.34822 0.35398 0.36568 0.37101 Eigenvalues --- 0.37199 0.37232 0.37236 0.37245 0.37299 Eigenvalues --- 0.37315 0.37753 0.38143 0.39731 0.40715 Eigenvalues --- 0.40829 0.42782 0.45349 0.47674 0.47722 Eigenvalues --- 0.48033 0.48356 0.49999 0.54284 0.55377 Eigenvalues --- 0.55469 0.55518 0.55770 0.58329 0.64150 Eigenvalues --- 0.66903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.03233863D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08594 -0.61183 -0.34948 -0.12462 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00724273 RMS(Int)= 0.00024279 Iteration 2 RMS(Cart)= 0.00024383 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51470 -0.00011 -0.00009 -0.00011 -0.00020 2.51450 R2 2.50759 0.00023 0.00032 0.00006 0.00039 2.50798 R3 2.52232 -0.00009 -0.00005 -0.00009 -0.00014 2.52218 R4 2.91789 -0.00007 0.00138 -0.00049 0.00089 2.91878 R5 2.65984 0.00004 -0.00011 0.00011 -0.00000 2.65983 R6 2.69537 -0.00005 -0.00020 -0.00005 -0.00025 2.69511 R7 2.57183 0.00002 -0.00009 0.00006 -0.00003 2.57179 R8 2.87712 0.00000 0.00078 -0.00003 0.00075 2.87787 R9 2.67401 0.00005 -0.00019 0.00017 -0.00002 2.67399 R10 2.05538 0.00000 -0.00035 0.00001 -0.00034 2.05505 R11 2.07002 -0.00003 -0.00012 -0.00007 -0.00019 2.06983 R12 2.89220 -0.00000 0.00034 -0.00012 0.00021 2.89241 R13 2.88926 0.00001 -0.00082 0.00028 -0.00054 2.88872 R14 2.95022 -0.00009 -0.00041 -0.00001 -0.00042 2.94980 R15 2.74461 0.00009 0.00037 -0.00001 0.00037 2.74498 R16 2.90893 -0.00001 -0.00032 0.00006 -0.00026 2.90867 R17 2.66695 -0.00000 -0.00008 0.00001 -0.00007 2.66688 R18 2.07109 0.00000 0.00003 0.00000 0.00003 2.07112 R19 2.91797 -0.00004 0.00004 -0.00019 -0.00015 2.91782 R20 2.68763 0.00000 0.00023 -0.00004 0.00018 2.68781 R21 2.05651 0.00001 -0.00007 0.00005 -0.00002 2.05649 R22 2.91728 -0.00000 -0.00035 0.00007 -0.00028 2.91701 R23 2.67264 -0.00002 0.00036 -0.00013 0.00023 2.67287 R24 2.89298 -0.00000 0.00004 -0.00003 0.00001 2.89299 R25 2.67214 -0.00003 0.00026 -0.00006 0.00021 2.67235 R26 2.05968 -0.00001 -0.00001 0.00001 -0.00000 2.05968 R27 2.87126 -0.00001 0.00014 0.00002 0.00015 2.87142 R28 2.06807 -0.00003 -0.00004 -0.00004 -0.00008 2.06800 R29 2.76480 0.00000 -0.00140 0.00010 -0.00130 2.76350 R30 2.64574 0.00016 0.00012 0.00033 0.00045 2.64619 R31 2.05807 0.00001 -0.00032 0.00010 -0.00022 2.05786 R32 2.53195 0.00001 -0.00019 0.00006 -0.00014 2.53181 R33 2.09320 -0.00002 0.00017 -0.00007 0.00010 2.09330 R34 1.90033 -0.00000 -0.00003 -0.00000 -0.00003 1.90030 R35 1.90402 -0.00004 0.00037 -0.00016 0.00021 1.90424 R36 1.89397 0.00003 -0.00003 0.00003 -0.00000 1.89397 R37 1.89373 0.00007 -0.00018 0.00011 -0.00007 1.89366 R38 1.84329 -0.00029 0.00081 -0.00049 0.00032 1.84361 R39 1.80915 -0.00000 0.00000 0.00000 0.00000 1.80915 R40 1.80622 -0.00001 0.00004 -0.00002 0.00003 1.80625 R41 1.80661 0.00004 -0.00020 0.00007 -0.00013 1.80648 R42 1.80502 -0.00002 -0.00028 -0.00003 -0.00030 1.80472 A1 2.10596 -0.00003 0.00019 -0.00006 0.00013 2.10608 A2 2.08364 0.00003 -0.00025 0.00009 -0.00016 2.08348 A3 2.09160 -0.00000 0.00002 -0.00001 0.00001 2.09161 A4 1.94235 -0.00002 0.00054 -0.00022 0.00032 1.94267 A5 1.94493 0.00002 -0.00032 0.00012 -0.00020 1.94473 A6 1.90172 -0.00003 -0.00020 0.00003 -0.00018 1.90154 A7 1.91216 -0.00002 0.00043 -0.00013 0.00030 1.91246 A8 1.89413 0.00005 -0.00064 0.00020 -0.00044 1.89369 A9 1.86628 0.00000 0.00016 0.00002 0.00018 1.86646 A10 1.91420 0.00007 0.00266 0.00013 0.00279 1.91698 A11 1.90570 -0.00003 0.00013 -0.00011 0.00001 1.90571 A12 1.87508 -0.00000 -0.00071 0.00021 -0.00049 1.87459 A13 1.94118 -0.00001 0.00060 -0.00008 0.00052 1.94169 A14 1.92845 -0.00004 -0.00194 -0.00026 -0.00220 1.92625 A15 1.89787 0.00001 -0.00080 0.00013 -0.00067 1.89720 A16 1.88669 -0.00001 0.00017 -0.00007 0.00010 1.88679 A17 1.89834 0.00003 -0.00022 0.00018 -0.00004 1.89830 A18 1.92540 -0.00001 -0.00056 0.00013 -0.00044 1.92497 A19 1.93639 -0.00002 0.00038 -0.00017 0.00021 1.93660 A20 1.89656 0.00003 -0.00068 0.00025 -0.00043 1.89613 A21 1.92031 -0.00002 0.00089 -0.00031 0.00058 1.92089 A22 1.88585 -0.00001 0.00011 -0.00010 0.00000 1.88585 A23 1.89445 0.00001 -0.00001 0.00007 0.00006 1.89450 A24 1.90814 0.00001 -0.00051 0.00017 -0.00034 1.90780 A25 1.97830 -0.00002 0.00048 -0.00021 0.00026 1.97856 A26 1.90139 0.00001 0.00008 0.00008 0.00017 1.90156 A27 1.89492 0.00000 -0.00019 0.00001 -0.00017 1.89474 A28 1.92405 0.00002 0.00044 0.00004 0.00047 1.92453 A29 1.94871 -0.00002 -0.00006 -0.00003 -0.00009 1.94861 A30 1.91963 -0.00000 0.00032 -0.00006 0.00026 1.91989 A31 1.88973 -0.00000 -0.00044 0.00003 -0.00041 1.88932 A32 1.92122 -0.00001 -0.00042 0.00007 -0.00035 1.92087 A33 1.85930 0.00001 0.00014 -0.00005 0.00009 1.85939 A34 1.94429 0.00001 -0.00023 -0.00002 -0.00026 1.94403 A35 1.91975 -0.00002 0.00028 -0.00012 0.00016 1.91991 A36 1.83724 0.00001 -0.00085 0.00015 -0.00070 1.83654 A37 1.82887 -0.00000 0.00036 -0.00006 0.00030 1.82916 A38 1.96990 -0.00000 0.00054 0.00004 0.00059 1.97049 A39 1.96607 0.00001 -0.00009 0.00001 -0.00008 1.96598 A40 1.93055 -0.00001 -0.00010 0.00002 -0.00008 1.93047 A41 1.88863 0.00002 -0.00052 0.00010 -0.00041 1.88822 A42 1.92660 0.00001 -0.00009 0.00000 -0.00009 1.92652 A43 1.92596 -0.00003 0.00035 -0.00007 0.00028 1.92624 A44 1.92201 0.00001 0.00038 -0.00008 0.00030 1.92231 A45 1.86888 0.00000 -0.00003 0.00002 -0.00001 1.86887 A46 1.89463 0.00001 0.00012 -0.00003 0.00009 1.89472 A47 1.93794 -0.00002 0.00015 -0.00003 0.00012 1.93806 A48 1.91521 -0.00000 0.00059 -0.00012 0.00047 1.91568 A49 1.96227 0.00000 -0.00015 0.00008 -0.00006 1.96221 A50 1.91222 0.00000 -0.00075 0.00008 -0.00066 1.91155 A51 1.84094 0.00001 0.00004 0.00001 0.00005 1.84099 A52 1.88905 0.00004 -0.00017 0.00029 0.00012 1.88917 A53 1.92163 -0.00005 0.00155 -0.00029 0.00126 1.92289 A54 1.91591 0.00001 0.00023 0.00006 0.00029 1.91620 A55 1.87921 0.00002 -0.00188 0.00010 -0.00178 1.87743 A56 1.89224 -0.00003 0.00090 -0.00018 0.00071 1.89295 A57 1.96378 0.00002 -0.00066 0.00003 -0.00063 1.96315 A58 1.82025 0.00002 -0.00045 0.00018 -0.00028 1.81998 A59 1.95136 -0.00002 -0.00025 -0.00002 -0.00027 1.95109 A60 1.81707 -0.00001 -0.00042 0.00008 -0.00035 1.81672 A61 2.03428 -0.00001 0.00045 -0.00023 0.00022 2.03451 A62 1.83525 0.00002 0.00020 0.00017 0.00036 1.83561 A63 1.98512 -0.00000 0.00034 -0.00011 0.00023 1.98535 A64 2.16781 0.00005 -0.00021 0.00027 0.00006 2.16787 A65 2.05312 -0.00006 0.00095 -0.00028 0.00068 2.05380 A66 2.01727 0.00002 -0.00019 0.00015 -0.00004 2.01723 A67 2.11194 -0.00007 -0.00009 -0.00015 -0.00024 2.11170 A68 2.06392 -0.00003 -0.00030 -0.00010 -0.00042 2.06350 A69 2.01909 0.00010 -0.00228 0.00093 -0.00136 2.01773 A70 2.11043 0.00007 -0.00084 0.00041 -0.00043 2.11000 A71 2.11453 0.00001 0.00075 -0.00016 0.00059 2.11512 A72 2.05699 -0.00008 0.00012 -0.00023 -0.00012 2.05687 A73 1.95533 0.00001 -0.00053 0.00020 -0.00033 1.95500 A74 1.97357 0.00001 -0.00026 0.00004 -0.00022 1.97336 A75 1.77647 0.00003 -0.00067 0.00033 -0.00034 1.77614 A76 1.90268 -0.00002 0.00017 -0.00008 0.00009 1.90277 A77 1.94520 -0.00003 0.00053 -0.00011 0.00042 1.94563 A78 1.90454 -0.00007 0.00025 -0.00039 -0.00014 1.90440 A79 1.89339 0.00001 0.00109 -0.00000 0.00109 1.89447 D1 -0.23883 0.00001 0.00020 0.00038 0.00057 -0.23826 D2 -3.04795 -0.00002 -0.00179 -0.00015 -0.00194 -3.04989 D3 2.97061 -0.00001 0.00082 -0.00000 0.00081 2.97142 D4 0.16149 -0.00004 -0.00117 -0.00053 -0.00170 0.15979 D5 0.33234 -0.00000 -0.00064 0.00042 -0.00023 0.33212 D6 3.01618 0.00001 -0.00781 0.00232 -0.00549 3.01070 D7 -2.87741 0.00002 -0.00128 0.00080 -0.00047 -2.87788 D8 -0.19356 0.00003 -0.00844 0.00271 -0.00574 -0.19930 D9 3.11056 0.00001 -0.00163 0.00042 -0.00120 3.10936 D10 0.02355 -0.00000 -0.00220 0.00019 -0.00201 0.02154 D11 0.03625 -0.00001 -0.00101 0.00005 -0.00097 0.03528 D12 -3.05076 -0.00002 -0.00159 -0.00018 -0.00178 -3.05254 D13 -1.10078 0.00001 -0.00005 0.00014 0.00009 -1.10070 D14 2.96958 0.00002 -0.00015 0.00031 0.00016 2.96974 D15 0.81923 0.00004 -0.00015 0.00041 0.00026 0.81949 D16 1.03924 -0.00001 0.00066 -0.00011 0.00056 1.03979 D17 -1.17359 -0.00000 0.00057 0.00007 0.00063 -1.17296 D18 2.95925 0.00002 0.00056 0.00016 0.00073 2.95998 D19 3.09443 -0.00002 0.00054 0.00001 0.00055 3.09498 D20 0.88161 -0.00001 0.00045 0.00018 0.00063 0.88223 D21 -1.26874 0.00001 0.00044 0.00028 0.00072 -1.26801 D22 1.10952 0.00000 -0.00016 0.00004 -0.00012 1.10940 D23 -1.04926 0.00000 -0.00043 0.00014 -0.00029 -1.04955 D24 -3.08120 -0.00002 -0.00050 0.00007 -0.00043 -3.08162 D25 -1.11579 0.00001 -0.00032 0.00013 -0.00019 -1.11599 D26 1.04147 -0.00001 0.00045 -0.00016 0.00029 1.04176 D27 3.09094 0.00004 0.00001 0.00002 0.00002 3.09096 D28 -0.49569 -0.00000 0.00210 -0.00112 0.00098 -0.49472 D29 -2.61334 0.00001 0.00196 -0.00100 0.00096 -2.61237 D30 1.60856 0.00000 0.00169 -0.00095 0.00074 1.60931 D31 1.01351 0.00002 -0.00234 0.00128 -0.00106 1.01245 D32 3.03355 0.00001 -0.00187 0.00112 -0.00075 3.03279 D33 -1.12724 0.00001 -0.00233 0.00115 -0.00118 -1.12842 D34 -1.11761 0.00000 -0.00486 0.00137 -0.00349 -1.12110 D35 0.90242 -0.00001 -0.00438 0.00121 -0.00318 0.89925 D36 3.02482 -0.00000 -0.00484 0.00124 -0.00361 3.02121 D37 3.11019 -0.00000 -0.00358 0.00116 -0.00242 3.10777 D38 -1.15296 -0.00001 -0.00311 0.00100 -0.00211 -1.15507 D39 0.96944 -0.00000 -0.00357 0.00103 -0.00254 0.96690 D40 -2.62930 0.00005 0.06764 0.00210 0.06974 -2.55955 D41 -0.51949 0.00006 0.06996 0.00200 0.07196 -0.44753 D42 1.59004 0.00004 0.06804 0.00192 0.06997 1.66001 D43 1.07953 -0.00000 -0.00045 0.00011 -0.00033 1.07920 D44 -3.05171 -0.00003 0.00019 -0.00017 0.00002 -3.05169 D45 -0.98750 -0.00001 -0.00033 -0.00002 -0.00035 -0.98785 D46 -1.02446 0.00001 -0.00088 0.00026 -0.00062 -1.02509 D47 1.12748 -0.00002 -0.00024 -0.00003 -0.00027 1.12721 D48 -3.09149 0.00000 -0.00076 0.00012 -0.00064 -3.09213 D49 -3.13216 0.00002 -0.00149 0.00045 -0.00104 -3.13320 D50 -0.98022 -0.00000 -0.00085 0.00017 -0.00069 -0.98090 D51 1.08400 0.00002 -0.00137 0.00031 -0.00105 1.08294 D52 -1.07468 -0.00001 -0.00023 -0.00004 -0.00027 -1.07495 D53 3.04298 0.00000 -0.00022 -0.00011 -0.00033 3.04264 D54 1.01467 -0.00000 -0.00071 -0.00003 -0.00075 1.01392 D55 1.00538 0.00001 -0.00016 0.00003 -0.00013 1.00524 D56 -1.16016 0.00001 -0.00016 -0.00003 -0.00019 -1.16035 D57 3.09472 0.00001 -0.00065 0.00004 -0.00061 3.09411 D58 3.11875 -0.00001 0.00074 -0.00030 0.00044 3.11919 D59 0.95322 -0.00000 0.00074 -0.00036 0.00038 0.95359 D60 -1.07509 -0.00000 0.00025 -0.00029 -0.00004 -1.07513 D61 1.06353 0.00001 -0.00010 0.00001 -0.00009 1.06345 D62 -3.05948 -0.00000 -0.00047 -0.00003 -0.00050 -3.05998 D63 -0.84318 0.00000 0.00047 -0.00020 0.00027 -0.84291 D64 -1.00951 0.00001 -0.00039 0.00008 -0.00031 -1.00982 D65 1.15066 0.00000 -0.00077 0.00005 -0.00072 1.14994 D66 -2.91622 0.00001 0.00017 -0.00013 0.00004 -2.91618 D67 -3.10883 -0.00000 -0.00038 0.00008 -0.00029 -3.10912 D68 -0.94865 -0.00001 -0.00076 0.00005 -0.00071 -0.94936 D69 1.26765 -0.00001 0.00019 -0.00013 0.00006 1.26771 D70 -2.75660 -0.00001 0.00082 -0.00061 0.00021 -2.75640 D71 0.83166 0.00001 0.00734 -0.00223 0.00511 0.83677 D72 -0.69114 -0.00001 0.00028 -0.00047 -0.00018 -0.69133 D73 2.89712 0.00001 0.00681 -0.00209 0.00472 2.90184 D74 1.43208 -0.00002 0.00088 -0.00071 0.00016 1.43225 D75 -1.26284 -0.00000 0.00740 -0.00233 0.00507 -1.25777 D76 -1.12047 -0.00001 0.00114 -0.00026 0.00088 -1.11959 D77 0.98080 -0.00001 0.00084 -0.00023 0.00061 0.98141 D78 3.04103 -0.00001 0.00118 -0.00034 0.00084 3.04186 D79 3.06253 -0.00001 0.00078 -0.00014 0.00064 3.06317 D80 -1.11939 -0.00001 0.00048 -0.00010 0.00038 -1.11901 D81 0.94084 -0.00001 0.00082 -0.00022 0.00060 0.94144 D82 0.95086 -0.00000 0.00064 -0.00008 0.00057 0.95143 D83 3.05213 -0.00000 0.00034 -0.00004 0.00031 3.05244 D84 -1.17083 0.00000 0.00068 -0.00015 0.00053 -1.17030 D85 2.99486 -0.00000 -0.00041 -0.00030 -0.00071 2.99415 D86 -1.19303 -0.00002 0.00002 -0.00052 -0.00050 -1.19353 D87 0.92229 -0.00003 0.00030 -0.00055 -0.00024 0.92205 D88 -3.11898 -0.00001 -0.00038 -0.00006 -0.00045 -3.11943 D89 1.08904 0.00001 -0.00081 0.00013 -0.00068 1.08836 D90 -1.05640 -0.00000 -0.00126 0.00013 -0.00112 -1.05753 D91 1.02783 0.00000 -0.00029 -0.00007 -0.00036 1.02747 D92 -1.04733 0.00002 -0.00072 0.00012 -0.00060 -1.04793 D93 3.09041 0.00001 -0.00117 0.00013 -0.00104 3.08937 D94 -0.99824 -0.00001 0.00002 -0.00007 -0.00005 -0.99828 D95 -3.07340 0.00001 -0.00040 0.00012 -0.00028 -3.07368 D96 1.06434 0.00000 -0.00085 0.00013 -0.00072 1.06362 D97 -1.02736 -0.00001 -0.00012 -0.00007 -0.00019 -1.02755 D98 1.09389 0.00000 0.00009 -0.00003 0.00006 1.09395 D99 -3.12340 -0.00000 -0.00056 0.00005 -0.00051 -3.12392 D100 3.10894 0.00001 0.00041 0.00013 0.00054 3.10948 D101 -1.06261 -0.00001 0.00045 0.00013 0.00058 -1.06203 D102 0.97730 0.00000 0.00006 0.00021 0.00027 0.97757 D103 -1.08260 0.00001 0.00048 0.00001 0.00049 -1.08212 D104 1.02903 -0.00002 0.00052 0.00000 0.00052 1.02956 D105 3.06894 0.00000 0.00013 0.00009 0.00022 3.06916 D106 1.06531 0.00001 0.00134 0.00002 0.00136 1.06667 D107 -3.10624 -0.00002 0.00138 0.00002 0.00140 -3.10484 D108 -1.06633 0.00000 0.00099 0.00010 0.00109 -1.06524 D109 -3.08851 0.00001 -0.01186 0.00034 -0.01152 -3.10003 D110 1.07047 -0.00000 -0.01132 0.00025 -0.01108 1.05940 D111 -0.99653 -0.00000 -0.01211 0.00029 -0.01181 -1.00834 D112 1.10682 -0.00000 0.00020 -0.00006 0.00013 1.10695 D113 -3.02540 -0.00003 0.00037 -0.00007 0.00030 -3.02509 D114 -0.98439 -0.00001 -0.00015 0.00005 -0.00010 -0.98449 D115 -0.98251 -0.00001 0.00068 -0.00016 0.00052 -0.98199 D116 1.16846 -0.00003 0.00085 -0.00017 0.00069 1.16914 D117 -3.07372 -0.00001 0.00034 -0.00005 0.00029 -3.07344 D118 -3.04203 0.00001 0.00027 -0.00010 0.00017 -3.04186 D119 -0.89106 -0.00002 0.00044 -0.00010 0.00034 -0.89072 D120 1.14994 0.00000 -0.00007 0.00001 -0.00006 1.14988 D121 -1.06046 0.00001 -0.00001 -0.00004 -0.00005 -1.06052 D122 1.05402 -0.00000 -0.00025 0.00001 -0.00024 1.05378 D123 -3.13729 -0.00001 0.00039 -0.00011 0.00028 -3.13701 D124 -0.85616 0.00002 -0.00142 0.00111 -0.00031 -0.85648 D125 -2.90597 0.00001 0.00007 0.00098 0.00105 -2.90492 D126 1.20610 0.00002 -0.00031 0.00109 0.00078 1.20688 D127 -2.98270 0.00003 -0.00158 0.00111 -0.00047 -2.98317 D128 1.25068 0.00001 -0.00009 0.00098 0.00089 1.25157 D129 -0.92043 0.00002 -0.00047 0.00110 0.00062 -0.91981 D130 1.21741 0.00002 -0.00062 0.00096 0.00034 1.21775 D131 -0.83240 0.00000 0.00087 0.00083 0.00170 -0.83069 D132 -3.00351 0.00001 0.00049 0.00094 0.00143 -3.00207 D133 0.51342 -0.00001 0.00055 -0.00101 -0.00046 0.51296 D134 -2.95451 0.00000 0.00270 -0.00056 0.00213 -2.95238 D135 2.59027 -0.00004 0.00125 -0.00113 0.00012 2.59039 D136 -0.87766 -0.00003 0.00340 -0.00069 0.00271 -0.87495 D137 -1.56389 -0.00003 -0.00014 -0.00114 -0.00127 -1.56516 D138 1.25137 -0.00002 0.00201 -0.00069 0.00132 1.25268 D139 -2.26482 -0.00004 0.02639 -0.00355 0.02285 -2.24197 D140 1.96247 -0.00007 0.02683 -0.00379 0.02304 1.98551 D141 -0.12158 -0.00006 0.02736 -0.00366 0.02370 -0.09788 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.075554 0.001800 NO RMS Displacement 0.007228 0.001200 NO Predicted change in Energy=-4.306313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675460 -0.815692 -2.145293 2 6 0 -4.990613 -3.537861 1.416401 3 6 0 -3.853211 -6.695108 0.603322 4 6 0 -5.211253 -2.833742 -0.921750 5 6 0 -6.097650 -4.057650 -1.164811 6 6 0 -5.708764 -5.139101 -0.140905 7 6 0 -4.254703 -5.601478 -0.377501 8 6 0 -3.396531 -4.340154 -0.142242 9 6 0 -3.757520 -3.246923 -1.151299 10 6 0 -2.828990 -2.047367 -1.063318 11 6 0 -5.426867 -2.340626 0.543502 12 7 0 -3.378151 -0.981068 -1.899968 13 7 0 -5.546411 -1.775040 -1.858128 14 7 0 -5.089563 0.295863 -2.757122 15 8 0 -5.811898 -4.659089 1.194002 16 8 0 -3.628895 -3.888028 1.177381 17 8 0 -5.085384 -3.186455 2.727765 18 8 0 -7.448320 -3.659204 -1.072266 19 8 0 -4.057505 -6.162690 -1.660755 20 8 0 -1.566293 -2.375760 -1.571849 21 8 0 -4.795390 -1.212543 0.895167 22 8 0 -4.734255 -7.795730 0.482254 23 1 0 -3.863524 -6.291158 1.612944 24 1 0 -2.829751 -6.997147 0.356343 25 1 0 -5.915733 -4.442011 -2.174943 26 1 0 -6.387191 -5.986439 -0.218633 27 1 0 -2.336551 -4.583161 -0.215356 28 1 0 -3.639048 -3.634066 -2.167988 29 1 0 -2.783991 -1.690548 -0.035451 30 1 0 -6.525779 -2.296635 0.675857 31 1 0 -2.769025 -0.196984 -2.059358 32 1 0 -6.528727 -1.570331 -1.950686 33 1 0 -6.057762 0.431668 -2.977678 34 1 0 -4.439310 0.999319 -3.051208 35 1 0 -8.007401 -4.384371 -1.351729 36 1 0 -4.250513 -5.531556 -2.352143 37 1 0 -0.898626 -2.134897 -0.931501 38 1 0 -4.839117 -8.196934 1.342542 39 1 0 -4.942297 -2.222307 2.686186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.493906 0.000000 3 C 6.542057 3.452969 0.000000 4 C 2.420053 2.451819 4.368096 0.000000 5 C 3.673454 2.856286 3.888442 1.530598 0.000000 6 C 4.876181 2.346255 2.533399 2.484333 1.539204 7 C 5.119167 2.831637 1.522904 2.978516 2.529766 8 C 4.250847 2.369417 2.512018 2.483973 2.901982 9 C 2.782359 2.863258 3.870121 1.528643 2.476625 10 C 2.469239 3.611536 5.042640 2.512688 3.838708 11 C 3.181141 1.544552 4.630495 1.560967 2.513256 12 N 1.330618 4.487263 6.256389 2.783806 4.171510 13 N 1.327165 3.760186 5.756104 1.452579 2.448441 14 N 1.334680 5.667938 7.854605 3.630128 4.743919 15 O 5.216712 1.407524 2.886300 2.858159 2.450996 16 O 4.644858 1.426192 2.873945 2.832265 3.407255 17 O 5.434634 1.360934 4.282775 3.668679 4.115314 18 O 4.114085 3.499788 4.994909 2.389249 1.411252 19 O 5.404353 4.150821 2.334791 3.599883 2.973104 20 O 3.525560 4.691064 5.349592 3.730698 4.850529 21 O 3.068594 2.391004 5.570583 2.470307 3.746201 22 O 7.458444 4.366669 1.415014 5.178810 4.306380 23 H 6.690613 2.981543 1.087483 4.493859 4.206637 24 H 6.919191 4.214227 1.095306 4.963769 4.651205 25 H 3.832668 3.817209 4.129067 2.157154 1.095990 26 H 5.777427 3.258728 2.756606 3.437543 2.167790 27 H 4.836215 3.286234 2.725952 3.438513 3.914523 28 H 3.002981 3.831948 4.134731 2.159966 2.688961 29 H 2.965545 3.223294 5.157217 2.825601 4.225987 30 H 3.684530 2.108502 5.147275 2.137478 2.583124 31 H 2.006160 5.308278 7.105698 3.769764 5.175394 32 H 2.010460 4.192165 6.320180 2.095389 2.643895 33 H 2.039493 6.016968 8.274934 3.950484 4.841700 34 H 2.042233 6.391359 8.538344 4.452285 5.646372 35 H 4.946417 4.180925 5.139944 3.226109 1.946493 36 H 4.739487 4.327181 3.201012 3.201132 2.644631 37 H 4.180678 4.921921 5.646307 4.368893 5.548087 38 H 8.165446 4.662120 1.942662 5.833466 5.000439 39 H 5.039142 1.829035 5.052760 3.669249 4.419672 6 7 8 9 10 6 C 0.000000 7 C 1.544042 0.000000 8 C 2.446373 1.543614 0.000000 9 C 2.899756 2.527822 1.530903 0.000000 10 C 4.324669 3.890335 2.535223 1.519487 0.000000 11 C 2.894708 3.585439 2.930975 2.545672 3.068686 12 N 5.080876 4.943121 3.791227 2.416304 1.462380 13 N 3.780492 4.301441 3.761125 2.422020 2.844338 14 N 6.063565 6.413908 5.585392 4.111488 3.670134 15 O 1.422330 2.404699 2.778716 3.422736 4.562272 16 O 2.762049 2.396916 1.414148 2.418742 3.008092 17 O 3.525719 4.020578 3.524228 4.100490 4.556440 18 O 2.466492 3.801883 4.212556 3.714596 4.892474 19 O 2.466645 1.414421 2.462602 2.975103 4.336135 20 O 5.181092 4.365692 3.041774 2.395258 1.400304 21 O 4.162397 4.601606 3.579800 3.066577 2.898158 22 O 2.897529 2.404972 3.757726 4.930938 6.250000 23 H 2.794304 2.142558 2.665554 4.113350 5.122734 24 H 3.462413 2.125301 2.762144 4.147037 5.149345 25 H 2.160111 2.708169 3.238615 2.670949 4.061774 26 H 1.088250 2.172773 3.414695 3.910241 5.374996 27 H 3.418543 2.177744 1.089934 2.163487 2.718785 28 H 3.264646 2.730491 2.158940 1.094336 2.096212 29 H 4.523045 4.192299 2.721585 2.148297 1.088970 30 H 3.068261 4.146003 3.825891 3.450334 4.093057 31 H 6.061934 5.851875 4.608140 3.332239 2.102286 32 H 4.084576 4.888378 4.555550 3.336101 3.834454 33 H 6.261193 6.812547 6.155658 4.707314 4.498372 34 H 6.910974 7.124136 6.169233 4.701602 3.978332 35 H 2.705447 4.063645 4.767068 4.404027 5.688647 36 H 2.677703 1.975884 2.651865 2.627664 3.977608 37 H 5.726055 4.856681 3.424269 3.075416 1.936839 38 H 3.508168 3.168040 4.377258 5.647274 6.902605 39 H 4.133715 4.612783 3.856769 4.144855 4.307604 11 12 13 14 15 11 C 0.000000 12 N 3.466437 0.000000 13 N 2.470224 2.309436 0.000000 14 N 4.237802 2.300912 2.303375 0.000000 15 O 2.438579 5.387357 4.207579 6.378455 0.000000 16 O 2.455394 4.240680 4.166042 5.926112 2.315235 17 O 2.367074 5.403174 4.820275 6.496963 2.246976 18 O 2.904415 4.942042 2.790145 4.903572 2.968774 19 O 4.619748 5.231439 4.637593 6.631747 3.672649 20 O 4.402269 2.309904 4.035364 4.577759 5.557759 21 O 1.339777 3.142439 2.908792 3.962453 3.605728 22 O 5.499238 7.345313 6.510429 8.723168 3.392110 23 H 4.381146 6.385389 5.939341 7.999343 2.575911 24 H 5.335093 6.448634 6.289239 8.245508 3.880900 25 H 3.470555 4.300356 2.710997 4.844475 3.377528 26 H 3.846430 6.077414 4.596819 6.898919 2.021969 27 H 3.892927 4.110709 4.570279 6.151790 3.751012 28 H 3.495920 2.679236 2.681422 4.230297 4.132181 29 H 2.782550 2.081541 3.310628 4.082766 4.414976 30 H 1.107728 4.274711 2.766280 4.535318 2.521763 31 H 4.293507 1.005598 3.200723 2.472785 6.305062 32 H 2.833448 3.205610 1.007679 2.490825 4.465796 33 H 4.525744 3.215213 2.526743 1.002246 6.586287 34 H 5.005242 2.524548 3.216547 1.002081 7.205788 35 H 3.798414 5.771741 3.622364 5.691528 3.372899 36 H 4.466610 4.655365 4.004350 5.901425 3.971683 37 H 4.766857 2.901257 4.752898 5.177397 5.918577 38 H 5.939718 8.044689 7.210082 9.433852 3.672153 39 H 2.199977 5.002003 4.606060 5.999372 2.986759 16 17 18 19 20 16 O 0.000000 17 O 2.239923 0.000000 18 O 4.438612 4.499688 0.000000 19 O 3.662350 5.401261 4.255748 0.000000 20 O 3.754936 5.614972 6.041113 4.533749 0.000000 21 O 2.932333 2.709030 4.110350 5.619712 4.226855 22 O 4.120092 5.139166 5.185897 2.778002 6.605406 23 H 2.453527 3.517804 5.195026 3.281957 5.545315 24 H 3.313510 5.023236 5.874858 2.504472 5.164442 25 H 4.095681 5.128591 2.043895 2.584209 4.852910 26 H 3.736360 4.268006 2.696425 2.745582 6.173269 27 H 2.023136 4.262492 5.264805 2.746957 2.702959 28 H 3.355010 5.124513 3.963809 2.612724 2.497004 29 H 2.648348 3.894806 5.167839 4.925800 2.076734 30 H 3.343052 2.660233 2.400752 5.147671 5.445635 31 H 4.983941 6.100738 5.903991 6.116266 2.536000 32 H 4.854436 5.155870 2.445539 5.223099 5.041625 33 H 6.467123 6.825570 4.722232 7.015758 5.480082 34 H 6.513363 7.164819 5.888309 7.305717 4.672675 35 H 5.080755 5.159017 0.957360 4.342764 6.750618 36 H 3.942732 5.657029 3.920428 0.955824 4.215796 37 H 3.869783 5.659059 6.726204 5.170440 0.955950 38 H 4.478681 5.204267 5.764567 3.710642 7.286365 39 H 2.603103 0.975595 4.740336 5.933412 5.436158 21 22 23 24 25 21 O 0.000000 22 O 6.596407 0.000000 23 H 5.213051 2.073734 0.000000 24 H 6.133164 2.068991 1.773740 0.000000 25 H 4.594584 4.438920 4.688176 4.739136 0.000000 26 H 5.154073 2.548916 3.133117 3.742660 2.536667 27 H 4.317432 4.068937 2.931140 2.529311 4.082946 28 H 4.072323 5.053979 4.626659 4.282232 2.415805 29 H 2.267215 6.429992 5.004819 5.321240 4.685700 30 H 2.053679 5.786802 4.891006 5.988115 3.619649 31 H 3.723806 8.250022 7.198798 7.216752 5.285393 32 H 3.351320 6.920615 6.487601 6.960972 2.944927 33 H 4.392715 9.022908 8.431185 8.759168 4.941386 34 H 4.537951 9.482891 8.673920 8.839997 5.705763 35 H 5.042425 5.070931 5.440298 6.045838 2.248573 36 H 5.431002 3.659822 4.055697 3.391521 1.997865 37 H 4.401388 6.982534 5.704325 5.387881 5.660414 38 H 6.998841 0.955017 2.157981 2.539612 5.256543 39 H 2.061299 5.996970 4.344093 5.717527 5.431872 26 27 28 29 30 26 H 0.000000 27 H 4.286827 0.000000 28 H 4.109249 2.531808 0.000000 29 H 5.609928 2.932539 3.009336 0.000000 30 H 3.799207 4.855110 4.267246 3.856719 0.000000 31 H 7.070869 4.777649 3.547150 2.515384 5.099327 32 H 4.745740 5.446362 3.557593 4.207805 2.725116 33 H 6.993780 6.828349 4.799580 4.886520 4.583776 34 H 7.785791 6.605130 4.784219 4.366950 5.395153 35 H 2.544722 5.787003 4.506855 6.022731 3.265724 36 H 3.053552 3.021351 2.002066 4.719226 4.980998 37 H 6.742915 2.928223 3.359512 2.134233 5.854452 38 H 3.117705 4.663608 5.880795 6.960997 6.172748 39 H 4.969345 4.558782 5.220586 3.514023 2.560148 31 32 33 34 35 31 H 0.000000 32 H 4.004154 0.000000 33 H 3.471930 2.298809 0.000000 34 H 2.281394 3.489973 1.716688 0.000000 35 H 6.743555 3.234818 5.444175 6.678594 0.000000 36 H 5.544203 4.587235 6.262386 6.570895 4.053526 37 H 2.919925 5.749392 6.114800 5.181980 7.468026 38 H 8.936297 7.590256 9.726364 10.199801 5.642052 39 H 5.598681 4.943926 6.353518 6.599208 5.511274 36 37 38 39 36 H 0.000000 37 H 4.979022 0.000000 38 H 4.593626 7.579382 0.000000 39 H 6.067492 5.426470 6.124720 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.112836 0.028750 0.630024 2 6 0 0.797829 0.988977 -1.364933 3 6 0 3.301044 -1.028989 -0.106075 4 6 0 -0.745611 0.508267 0.478468 5 6 0 0.344493 0.956447 1.454960 6 6 0 1.710064 0.731522 0.781334 7 6 0 1.941967 -0.774539 0.532204 8 6 0 0.816412 -1.191655 -0.438304 9 6 0 -0.556109 -0.984148 0.207289 10 6 0 -1.687261 -1.531372 -0.647042 11 6 0 -0.611873 1.336367 -0.837959 12 7 0 -2.954808 -1.097369 -0.060937 13 7 0 -2.059858 0.710715 1.063069 14 7 0 -4.343549 0.430516 0.954524 15 8 0 1.797223 1.408050 -0.466760 16 8 0 0.932130 -0.409441 -1.610723 17 8 0 0.993308 1.621189 -2.554150 18 8 0 0.107957 2.303096 1.804560 19 8 0 1.943024 -1.535845 1.724261 20 8 0 -1.671261 -2.931484 -0.630312 21 8 0 -1.554034 1.137287 -1.769465 22 8 0 4.325172 -0.514914 0.724077 23 1 0 3.324734 -0.569745 -1.091546 24 1 0 3.411391 -2.112658 -0.220879 25 1 0 0.290775 0.345586 2.363342 26 1 0 2.504561 1.132951 1.407367 27 1 0 0.937866 -2.233315 -0.735205 28 1 0 -0.605451 -1.540382 1.148427 29 1 0 -1.616995 -1.126180 -1.655377 30 1 0 -0.524798 2.390734 -0.509647 31 1 0 -3.778949 -1.534600 -0.436235 32 1 0 -2.216139 1.614225 1.480996 33 1 0 -4.487473 1.260283 1.497911 34 1 0 -5.149044 -0.109947 0.703044 35 1 0 0.703343 2.550975 2.512099 36 1 0 1.107126 -1.468938 2.182953 37 1 0 -1.688675 -3.255493 -1.529510 38 1 0 5.036400 -0.200479 0.169693 39 1 0 0.081957 1.688687 -2.895718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889622 0.2580995 0.2449667 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.2178337047 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.1789326353 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53530 LenP2D= 111289. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.04D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000152 0.000231 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17482188. Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2391 2086. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2396 1380. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1195.57262682 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53530 LenP2D= 111289. 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 0.000297683 0.000249115 -0.000208343 2 6 -0.000029799 0.000194751 0.000032906 3 6 0.000054331 0.000173540 -0.000015315 4 6 -0.000024592 -0.000003158 -0.000038001 5 6 0.000069413 0.000064582 -0.000102242 6 6 0.000095205 -0.000034072 0.000064412 7 6 -0.000083768 -0.000019114 -0.000099468 8 6 -0.000054388 -0.000031658 0.000074844 9 6 0.000241800 -0.000164073 0.000068770 10 6 -0.000058697 -0.000007935 0.000041274 11 6 -0.000002457 -0.000292349 0.000034040 12 7 -0.000149066 0.000067228 0.000097514 13 7 -0.000384630 -0.000083788 0.000211420 14 7 -0.000158184 -0.000228203 0.000169076 15 8 0.000022965 -0.000028834 -0.000181412 16 8 -0.000043708 0.000002317 -0.000052537 17 8 0.000105096 0.000566471 -0.000039500 18 8 -0.000015791 -0.000036011 0.000076871 19 8 -0.000049259 0.000040336 0.000050935 20 8 0.000127178 -0.000302236 -0.000135522 21 8 -0.000016160 0.000038858 -0.000003302 22 8 0.000104782 -0.000216495 -0.000002875 23 1 0.000000326 -0.000022759 0.000009720 24 1 -0.000078690 -0.000036793 -0.000018976 25 1 0.000002450 -0.000022447 -0.000005810 26 1 -0.000035746 -0.000018591 -0.000004376 27 1 0.000005368 0.000008541 -0.000010838 28 1 -0.000016870 0.000006096 0.000021728 29 1 -0.000022459 0.000008430 0.000097336 30 1 0.000044910 0.000041945 0.000002682 31 1 -0.000037392 0.000032181 -0.000050439 32 1 0.000129105 0.000060725 -0.000147738 33 1 -0.000009712 0.000088505 -0.000053052 34 1 0.000070452 0.000072188 -0.000019668 35 1 0.000010985 0.000007022 -0.000026931 36 1 -0.000002424 0.000009644 0.000028494 37 1 0.000025924 0.000152573 0.000029997 38 1 -0.000100033 0.000065880 0.000021197 39 1 -0.000034148 -0.000402412 0.000083130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566471 RMS 0.000121638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408796 RMS 0.000054352 Search for a local minimum. Step number 24 out of a maximum of 234 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 16 17 18 19 20 21 22 23 24 DE= -6.31D-06 DEPred=-4.31D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9394D-01 Trust test= 1.47D+00 RLast= 1.31D-01 DXMaxT set to 3.00D+00 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 0 Eigenvalues --- -0.45514 0.00000 0.00376 0.00409 0.00601 Eigenvalues --- 0.00802 0.00814 0.00903 0.00951 0.01145 Eigenvalues --- 0.01273 0.01400 0.01642 0.01739 0.02048 Eigenvalues --- 0.02145 0.02792 0.02989 0.03224 0.03460 Eigenvalues --- 0.03674 0.04335 0.04384 0.04690 0.04853 Eigenvalues --- 0.05058 0.05135 0.05209 0.05381 0.05553 Eigenvalues --- 0.05933 0.06029 0.06056 0.06099 0.06312 Eigenvalues --- 0.06344 0.06639 0.06771 0.06908 0.07396 Eigenvalues --- 0.07638 0.07646 0.08089 0.08593 0.08794 Eigenvalues --- 0.09672 0.10252 0.10751 0.10942 0.11470 Eigenvalues --- 0.11757 0.12771 0.13508 0.13706 0.13838 Eigenvalues --- 0.14898 0.15386 0.15846 0.15962 0.16009 Eigenvalues --- 0.16084 0.16189 0.16442 0.17089 0.17752 Eigenvalues --- 0.19072 0.19710 0.21536 0.22780 0.23506 Eigenvalues --- 0.24302 0.25489 0.25569 0.26380 0.26826 Eigenvalues --- 0.28029 0.28693 0.30669 0.30922 0.32041 Eigenvalues --- 0.33015 0.34641 0.35361 0.36343 0.36685 Eigenvalues --- 0.37112 0.37186 0.37233 0.37235 0.37284 Eigenvalues --- 0.37309 0.37380 0.37851 0.39593 0.39717 Eigenvalues --- 0.40807 0.41447 0.44715 0.47285 0.47690 Eigenvalues --- 0.48017 0.48101 0.49988 0.52834 0.54245 Eigenvalues --- 0.55416 0.55506 0.55630 0.55757 0.61852 Eigenvalues --- 0.64081 Eigenvalue 2 is 4.80D-06 Eigenvector: D41 D42 D40 D141 D140 1 -0.54940 -0.53452 -0.53221 -0.17183 -0.16716 D139 D111 D109 D110 D8 1 -0.16592 0.08952 0.08708 0.08350 0.05053 Use linear search instead of GDIIS. RFO step: Lambda=-4.55137426D-01 EMin=-4.55136697D-01 I= 1 Eig= -4.55D-01 Dot1= 3.45D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.45D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.63D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06604404 RMS(Int)= 0.00165611 Iteration 2 RMS(Cart)= 0.00253772 RMS(Int)= 0.00070448 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00070447 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51450 -0.00006 0.00000 0.05533 0.05474 2.56924 R2 2.50798 0.00017 0.00000 -0.09067 -0.09140 2.41657 R3 2.52218 -0.00007 0.00000 0.04230 0.04230 2.56448 R4 2.91878 -0.00020 0.00000 -0.15107 -0.15107 2.76771 R5 2.65983 0.00011 0.00000 0.06568 0.06590 2.72574 R6 2.69511 -0.00003 0.00000 0.03487 0.03608 2.73119 R7 2.57179 0.00008 0.00000 0.04191 0.04191 2.61370 R8 2.87787 0.00002 0.00000 0.01801 0.01801 2.89588 R9 2.67399 0.00011 0.00000 0.05450 0.05450 2.72849 R10 2.05505 -0.00000 0.00000 -0.00474 -0.00474 2.05031 R11 2.06983 -0.00006 0.00000 -0.02583 -0.02583 2.04400 R12 2.89241 -0.00004 0.00000 -0.04627 -0.04605 2.84636 R13 2.88872 0.00011 0.00000 0.12561 0.12633 3.01505 R14 2.94980 -0.00006 0.00000 0.06660 0.06682 3.01662 R15 2.74498 0.00010 0.00000 -0.02908 -0.02986 2.71512 R16 2.90867 -0.00000 0.00000 0.02137 0.02126 2.92993 R17 2.66688 -0.00000 0.00000 0.00314 0.00314 2.67002 R18 2.07112 0.00001 0.00000 0.01268 0.01268 2.08380 R19 2.91782 -0.00010 0.00000 -0.06051 -0.06123 2.85658 R20 2.68781 -0.00001 0.00000 -0.01228 -0.01287 2.67494 R21 2.05649 0.00004 0.00000 0.02755 0.02755 2.08405 R22 2.91701 0.00002 0.00000 0.02206 0.02162 2.93862 R23 2.67287 -0.00010 0.00000 -0.07331 -0.07331 2.59956 R24 2.89299 -0.00004 0.00000 -0.05066 -0.05052 2.84247 R25 2.67235 -0.00001 0.00000 0.02064 0.02106 2.69341 R26 2.05968 0.00000 0.00000 0.01778 0.01778 2.07746 R27 2.87142 -0.00000 0.00000 0.01914 0.01925 2.89066 R28 2.06800 -0.00002 0.00000 0.00527 0.00527 2.07326 R29 2.76350 0.00017 0.00000 0.19358 0.19410 2.95760 R30 2.64619 0.00021 0.00000 0.00790 0.00790 2.65409 R31 2.05786 0.00009 0.00000 0.08748 0.08748 2.14534 R32 2.53181 0.00002 0.00000 0.01785 0.01785 2.54967 R33 2.09330 -0.00004 0.00000 -0.01726 -0.01726 2.07604 R34 1.90030 0.00001 0.00000 0.01201 0.01201 1.91232 R35 1.90424 -0.00010 0.00000 -0.05215 -0.05215 1.85209 R36 1.89397 0.00004 0.00000 -0.00267 -0.00267 1.89130 R37 1.89366 0.00010 0.00000 0.01788 0.01788 1.91154 R38 1.84361 -0.00041 0.00000 -0.07317 -0.07317 1.77044 R39 1.80915 -0.00000 0.00000 0.00000 0.00000 1.80915 R40 1.80625 -0.00001 0.00000 -0.00400 -0.00400 1.80225 R41 1.80648 0.00008 0.00000 0.03077 0.03077 1.83725 R42 1.80472 -0.00000 0.00000 0.03064 0.03064 1.83536 A1 2.10608 -0.00002 0.00000 0.01426 0.01351 2.11960 A2 2.08348 0.00008 0.00000 0.04705 0.04755 2.13104 A3 2.09161 -0.00006 0.00000 -0.06127 -0.06101 2.03060 A4 1.94267 -0.00004 0.00000 -0.02864 -0.02880 1.91388 A5 1.94473 0.00005 0.00000 0.04093 0.04050 1.98523 A6 1.90154 -0.00006 0.00000 -0.01513 -0.01475 1.88679 A7 1.91246 -0.00006 0.00000 -0.05950 -0.05880 1.85366 A8 1.89369 0.00012 0.00000 0.08685 0.08669 1.98038 A9 1.86646 -0.00001 0.00000 -0.02198 -0.02128 1.84518 A10 1.91698 0.00012 0.00000 0.06180 0.06175 1.97873 A11 1.90571 -0.00004 0.00000 -0.00789 -0.00761 1.89810 A12 1.87459 0.00002 0.00000 0.03509 0.03562 1.91021 A13 1.94169 -0.00003 0.00000 -0.02519 -0.02572 1.91597 A14 1.92625 -0.00009 0.00000 -0.06419 -0.06544 1.86082 A15 1.89720 0.00002 0.00000 0.00227 0.00130 1.89850 A16 1.88679 -0.00003 0.00000 -0.01771 -0.01825 1.86853 A17 1.89830 0.00004 0.00000 0.01155 0.01190 1.91020 A18 1.92497 -0.00001 0.00000 0.01618 0.01589 1.94086 A19 1.93660 -0.00004 0.00000 -0.02462 -0.02477 1.91184 A20 1.89613 0.00008 0.00000 0.05332 0.05337 1.94950 A21 1.92089 -0.00005 0.00000 -0.03830 -0.03806 1.88283 A22 1.88585 -0.00001 0.00000 0.00455 0.00473 1.89058 A23 1.89450 0.00002 0.00000 0.00250 0.00192 1.89642 A24 1.90780 0.00002 0.00000 0.01140 0.01138 1.91918 A25 1.97856 -0.00005 0.00000 -0.03917 -0.03926 1.93929 A26 1.90156 0.00001 0.00000 0.01117 0.01102 1.91258 A27 1.89474 0.00001 0.00000 0.01088 0.01095 1.90570 A28 1.92453 0.00003 0.00000 0.00983 0.01048 1.93501 A29 1.94861 -0.00005 0.00000 -0.03569 -0.03587 1.91275 A30 1.91989 -0.00001 0.00000 -0.00999 -0.01009 1.90980 A31 1.88932 0.00001 0.00000 0.02251 0.02217 1.91149 A32 1.92087 -0.00002 0.00000 -0.00461 -0.00485 1.91602 A33 1.85939 0.00003 0.00000 0.01859 0.01849 1.87788 A34 1.94403 0.00001 0.00000 0.00272 0.00285 1.94689 A35 1.91991 -0.00002 0.00000 0.00050 0.00065 1.92056 A36 1.83654 0.00002 0.00000 0.01942 0.01935 1.85589 A37 1.82916 -0.00000 0.00000 -0.00754 -0.00782 1.82134 A38 1.97049 -0.00002 0.00000 -0.01968 -0.01960 1.95088 A39 1.96598 0.00001 0.00000 0.00460 0.00435 1.97034 A40 1.93047 0.00000 0.00000 0.01769 0.01817 1.94864 A41 1.88822 0.00005 0.00000 0.02382 0.02379 1.91201 A42 1.92652 0.00001 0.00000 0.00091 0.00080 1.92731 A43 1.92624 -0.00006 0.00000 -0.02506 -0.02557 1.90067 A44 1.92231 -0.00000 0.00000 -0.02116 -0.02162 1.90069 A45 1.86887 0.00000 0.00000 0.00389 0.00388 1.87274 A46 1.89472 0.00000 0.00000 -0.00995 -0.01083 1.88389 A47 1.93806 -0.00003 0.00000 -0.00562 -0.00505 1.93301 A48 1.91568 -0.00002 0.00000 -0.03346 -0.03255 1.88313 A49 1.96221 0.00002 0.00000 0.02185 0.02198 1.98419 A50 1.91155 0.00001 0.00000 0.02015 0.01979 1.93134 A51 1.84099 0.00002 0.00000 0.00651 0.00522 1.84621 A52 1.88917 0.00001 0.00000 -0.04077 -0.04033 1.84884 A53 1.92289 -0.00005 0.00000 0.01077 0.01152 1.93441 A54 1.91620 0.00000 0.00000 -0.01347 -0.01580 1.90041 A55 1.87743 0.00007 0.00000 0.05759 0.05685 1.93428 A56 1.89295 -0.00006 0.00000 -0.03759 -0.03885 1.85410 A57 1.96315 0.00003 0.00000 0.02139 0.02203 1.98518 A58 1.81998 0.00004 0.00000 0.02152 0.02142 1.84140 A59 1.95109 -0.00001 0.00000 0.01707 0.01724 1.96833 A60 1.81672 0.00001 0.00000 0.04390 0.04421 1.86093 A61 2.03451 -0.00003 0.00000 -0.02210 -0.02282 2.01168 A62 1.83561 0.00001 0.00000 -0.02447 -0.02521 1.81040 A63 1.98535 -0.00002 0.00000 -0.02685 -0.02825 1.95709 A64 2.16787 0.00006 0.00000 0.00435 0.00448 2.17236 A65 2.05380 -0.00009 0.00000 -0.01843 -0.01819 2.03561 A66 2.01723 0.00003 0.00000 0.00971 0.00913 2.02636 A67 2.11170 -0.00006 0.00000 0.02070 0.01869 2.13039 A68 2.06350 -0.00010 0.00000 -0.08279 -0.08456 1.97894 A69 2.01773 0.00016 0.00000 0.09044 0.09168 2.10940 A70 2.11000 0.00012 0.00000 0.06072 0.06072 2.17072 A71 2.11512 -0.00006 0.00000 -0.10612 -0.10612 2.00900 A72 2.05687 -0.00006 0.00000 0.04560 0.04561 2.10247 A73 1.95500 0.00004 0.00000 0.04594 0.04629 2.00129 A74 1.97336 0.00002 0.00000 0.01526 0.01505 1.98840 A75 1.77614 0.00012 0.00000 0.08879 0.08879 1.86492 A76 1.90277 -0.00002 0.00000 -0.00383 -0.00383 1.89894 A77 1.94563 -0.00005 0.00000 -0.02498 -0.02498 1.92065 A78 1.90440 -0.00010 0.00000 -0.02204 -0.02204 1.88235 A79 1.89447 0.00001 0.00000 0.00140 0.00140 1.89587 D1 -0.23826 0.00000 0.00000 -0.01766 -0.01901 -0.25727 D2 -3.04989 -0.00002 0.00000 -0.00334 -0.00434 -3.05423 D3 2.97142 -0.00002 0.00000 -0.01584 -0.01751 2.95391 D4 0.15979 -0.00004 0.00000 -0.00152 -0.00284 0.15695 D5 0.33212 -0.00001 0.00000 -0.00614 -0.00616 0.32596 D6 3.01070 0.00006 0.00000 0.08503 0.08126 3.09195 D7 -2.87788 0.00002 0.00000 -0.00375 -0.00353 -2.88141 D8 -0.19930 0.00008 0.00000 0.08742 0.08388 -0.11542 D9 3.10936 0.00001 0.00000 0.00719 0.00725 3.11661 D10 0.02154 -0.00000 0.00000 0.00140 0.00147 0.02301 D11 0.03528 -0.00001 0.00000 0.00605 0.00598 0.04127 D12 -3.05254 -0.00002 0.00000 0.00026 0.00020 -3.05234 D13 -1.10070 0.00004 0.00000 0.02596 0.02537 -1.07533 D14 2.96974 0.00005 0.00000 0.02802 0.02782 2.99756 D15 0.81949 0.00006 0.00000 0.02287 0.02274 0.84223 D16 1.03979 -0.00004 0.00000 -0.04206 -0.04261 0.99718 D17 -1.17296 -0.00003 0.00000 -0.04000 -0.04016 -1.21312 D18 2.95998 -0.00001 0.00000 -0.04515 -0.04525 2.91473 D19 3.09498 -0.00005 0.00000 -0.05415 -0.05434 3.04064 D20 0.88223 -0.00004 0.00000 -0.05209 -0.05189 0.83035 D21 -1.26801 -0.00002 0.00000 -0.05724 -0.05697 -1.32499 D22 1.10940 0.00001 0.00000 0.01873 0.01958 1.12897 D23 -1.04955 0.00002 0.00000 0.02825 0.02643 -1.02312 D24 -3.08162 -0.00000 0.00000 0.03834 0.03901 -3.04261 D25 -1.11599 0.00002 0.00000 0.01317 0.01422 -1.10176 D26 1.04176 -0.00004 0.00000 -0.03732 -0.03688 1.00488 D27 3.09096 0.00006 0.00000 0.02195 0.02297 3.11393 D28 -0.49472 -0.00003 0.00000 -0.05250 -0.05240 -0.54712 D29 -2.61237 -0.00002 0.00000 -0.06118 -0.06151 -2.67388 D30 1.60931 -0.00001 0.00000 -0.02473 -0.02450 1.58481 D31 1.01245 0.00002 0.00000 0.01167 0.01147 1.02392 D32 3.03279 0.00001 0.00000 0.00433 0.00396 3.03675 D33 -1.12842 0.00003 0.00000 0.02164 0.02131 -1.10712 D34 -1.12110 0.00001 0.00000 0.00852 0.00853 -1.11257 D35 0.89925 -0.00000 0.00000 0.00119 0.00101 0.90026 D36 3.02121 0.00001 0.00000 0.01850 0.01836 3.03958 D37 3.10777 -0.00000 0.00000 -0.00951 -0.00901 3.09877 D38 -1.15507 -0.00002 0.00000 -0.01685 -0.01652 -1.17159 D39 0.96690 -0.00000 0.00000 0.00046 0.00083 0.96773 D40 -2.55955 0.00007 0.00000 0.03721 0.03651 -2.52305 D41 -0.44753 0.00009 0.00000 0.05224 0.05103 -0.39650 D42 1.66001 0.00004 0.00000 -0.00483 -0.00292 1.65709 D43 1.07920 -0.00001 0.00000 -0.01004 -0.00990 1.06929 D44 -3.05169 -0.00007 0.00000 -0.05345 -0.05354 -3.10523 D45 -0.98785 -0.00003 0.00000 -0.03243 -0.03254 -1.02039 D46 -1.02509 0.00002 0.00000 0.02333 0.02365 -1.00144 D47 1.12721 -0.00003 0.00000 -0.02007 -0.01999 1.10722 D48 -3.09213 0.00000 0.00000 0.00094 0.00101 -3.09112 D49 -3.13320 0.00006 0.00000 0.05321 0.05325 -3.07995 D50 -0.98090 0.00000 0.00000 0.00981 0.00962 -0.97128 D51 1.08294 0.00004 0.00000 0.03082 0.03062 1.11356 D52 -1.07495 0.00000 0.00000 0.01602 0.01548 -1.05947 D53 3.04264 -0.00000 0.00000 -0.00092 -0.00138 3.04127 D54 1.01392 0.00000 0.00000 0.01471 0.01432 1.02824 D55 1.00524 0.00001 0.00000 0.00464 0.00495 1.01020 D56 -1.16035 0.00001 0.00000 -0.01229 -0.01190 -1.17225 D57 3.09411 0.00002 0.00000 0.00333 0.00380 3.09791 D58 3.11919 -0.00002 0.00000 -0.02353 -0.02401 3.09518 D59 0.95359 -0.00002 0.00000 -0.04046 -0.04087 0.91273 D60 -1.07513 -0.00002 0.00000 -0.02483 -0.02517 -1.10030 D61 1.06345 0.00001 0.00000 0.01056 0.01068 1.07413 D62 -3.05998 0.00002 0.00000 0.03500 0.03450 -3.02548 D63 -0.84291 -0.00002 0.00000 -0.03683 -0.03642 -0.87933 D64 -1.00982 0.00004 0.00000 0.03980 0.04030 -0.96952 D65 1.14994 0.00004 0.00000 0.06425 0.06412 1.21406 D66 -2.91618 0.00001 0.00000 -0.00759 -0.00680 -2.92298 D67 -3.10912 0.00000 0.00000 0.01417 0.01409 -3.09503 D68 -0.94936 0.00001 0.00000 0.03862 0.03791 -0.91145 D69 1.26771 -0.00003 0.00000 -0.03322 -0.03301 1.23470 D70 -2.75640 -0.00000 0.00000 0.01464 0.01446 -2.74194 D71 0.83677 -0.00000 0.00000 -0.03136 -0.03406 0.80271 D72 -0.69133 0.00001 0.00000 0.03464 0.03574 -0.65559 D73 2.90184 0.00001 0.00000 -0.01136 -0.01278 2.88906 D74 1.43225 -0.00002 0.00000 0.01446 0.01419 1.44644 D75 -1.25777 -0.00002 0.00000 -0.03154 -0.03433 -1.29210 D76 -1.11959 -0.00004 0.00000 -0.03437 -0.03459 -1.15418 D77 0.98141 -0.00003 0.00000 -0.02288 -0.02348 0.95793 D78 3.04186 -0.00003 0.00000 -0.02847 -0.02868 3.01318 D79 3.06317 -0.00002 0.00000 -0.01597 -0.01602 3.04715 D80 -1.11901 -0.00001 0.00000 -0.00449 -0.00491 -1.12392 D81 0.94144 -0.00001 0.00000 -0.01007 -0.01011 0.93133 D82 0.95143 -0.00001 0.00000 -0.01190 -0.01180 0.93963 D83 3.05244 -0.00000 0.00000 -0.00042 -0.00069 3.05174 D84 -1.17030 -0.00000 0.00000 -0.00600 -0.00590 -1.17620 D85 2.99415 0.00001 0.00000 0.01966 0.01951 3.01366 D86 -1.19353 -0.00002 0.00000 0.00216 0.00237 -1.19117 D87 0.92205 -0.00003 0.00000 -0.00157 -0.00163 0.92041 D88 -3.11943 -0.00001 0.00000 0.00149 0.00140 -3.11803 D89 1.08836 0.00001 0.00000 0.00397 0.00380 1.09216 D90 -1.05753 0.00000 0.00000 0.01496 0.01481 -1.04272 D91 1.02747 0.00002 0.00000 0.02490 0.02484 1.05231 D92 -1.04793 0.00004 0.00000 0.02737 0.02724 -1.02069 D93 3.08937 0.00004 0.00000 0.03837 0.03825 3.12762 D94 -0.99828 -0.00001 0.00000 -0.00760 -0.00759 -1.00587 D95 -3.07368 0.00001 0.00000 -0.00513 -0.00519 -3.07887 D96 1.06362 0.00000 0.00000 0.00587 0.00582 1.06944 D97 -1.02755 -0.00001 0.00000 0.00504 0.00466 -1.02290 D98 1.09395 0.00001 0.00000 0.00983 0.00942 1.10337 D99 -3.12392 0.00001 0.00000 0.02596 0.02595 -3.09797 D100 3.10948 0.00001 0.00000 -0.01102 -0.01120 3.09828 D101 -1.06203 -0.00003 0.00000 -0.01591 -0.01599 -1.07802 D102 0.97757 0.00001 0.00000 0.00316 0.00336 0.98093 D103 -1.08212 0.00001 0.00000 -0.01185 -0.01196 -1.09408 D104 1.02956 -0.00003 0.00000 -0.01675 -0.01675 1.01281 D105 3.06916 0.00000 0.00000 0.00233 0.00260 3.07176 D106 1.06667 -0.00001 0.00000 -0.03846 -0.03869 1.02798 D107 -3.10484 -0.00005 0.00000 -0.04336 -0.04348 3.13486 D108 -1.06524 -0.00001 0.00000 -0.02428 -0.02413 -1.08937 D109 -3.10003 0.00001 0.00000 -0.00269 -0.00284 -3.10287 D110 1.05940 -0.00000 0.00000 -0.00752 -0.00758 1.05181 D111 -1.00834 0.00000 0.00000 0.01283 0.01304 -0.99530 D112 1.10695 -0.00001 0.00000 -0.01612 -0.01540 1.09155 D113 -3.02509 -0.00004 0.00000 -0.01569 -0.01490 -3.04000 D114 -0.98449 0.00000 0.00000 0.01860 0.01908 -0.96540 D115 -0.98199 -0.00004 0.00000 -0.04101 -0.03994 -1.02194 D116 1.16914 -0.00006 0.00000 -0.04058 -0.03944 1.12970 D117 -3.07344 -0.00002 0.00000 -0.00629 -0.00545 -3.07889 D118 -3.04186 -0.00000 0.00000 -0.01741 -0.01706 -3.05892 D119 -0.89072 -0.00003 0.00000 -0.01698 -0.01656 -0.90728 D120 1.14988 0.00001 0.00000 0.01731 0.01743 1.16731 D121 -1.06052 0.00000 0.00000 -0.00625 -0.00495 -1.06546 D122 1.05378 0.00000 0.00000 0.01529 0.01652 1.07029 D123 -3.13701 -0.00003 0.00000 -0.02215 -0.02113 3.12504 D124 -0.85648 0.00007 0.00000 0.06336 0.06183 -0.79464 D125 -2.90492 0.00001 0.00000 0.01178 0.01100 -2.89392 D126 1.20688 0.00001 0.00000 -0.01343 -0.01389 1.19300 D127 -2.98317 0.00008 0.00000 0.06481 0.06396 -2.91921 D128 1.25157 0.00002 0.00000 0.01324 0.01312 1.26470 D129 -0.91981 0.00002 0.00000 -0.01198 -0.01176 -0.93157 D130 1.21775 0.00004 0.00000 0.02428 0.02355 1.24130 D131 -0.83069 -0.00002 0.00000 -0.02730 -0.02728 -0.85798 D132 -3.00207 -0.00002 0.00000 -0.05251 -0.05217 -3.05424 D133 0.51296 -0.00001 0.00000 0.00658 0.00689 0.51985 D134 -2.95238 -0.00001 0.00000 -0.01225 -0.01236 -2.96473 D135 2.59039 -0.00003 0.00000 0.02896 0.02882 2.61921 D136 -0.87495 -0.00003 0.00000 0.01013 0.00958 -0.86537 D137 -1.56516 0.00001 0.00000 0.06687 0.06564 -1.49952 D138 1.25268 0.00001 0.00000 0.04804 0.04640 1.29909 D139 -2.24197 -0.00006 0.00000 -0.02883 -0.02785 -2.26982 D140 1.98551 -0.00009 0.00000 -0.01938 -0.01976 1.96575 D141 -0.09788 -0.00008 0.00000 -0.02330 -0.02390 -0.12178 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.328255 0.001800 NO RMS Displacement 0.066203 0.001200 NO Predicted change in Energy=-8.203237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.726721 -0.814991 -2.116444 2 6 0 -4.987691 -3.456267 1.387099 3 6 0 -3.898745 -6.733175 0.600312 4 6 0 -5.196493 -2.839138 -0.962122 5 6 0 -6.053186 -4.050459 -1.221928 6 6 0 -5.683397 -5.140782 -0.183489 7 6 0 -4.269436 -5.630681 -0.397413 8 6 0 -3.385438 -4.374311 -0.156017 9 6 0 -3.678164 -3.289392 -1.155911 10 6 0 -2.738563 -2.086905 -1.050657 11 6 0 -5.418845 -2.342948 0.538747 12 7 0 -3.389579 -0.956094 -1.914928 13 7 0 -5.546020 -1.757343 -1.840690 14 7 0 -5.256251 0.294424 -2.691261 15 8 0 -5.808346 -4.612897 1.123960 16 8 0 -3.622191 -3.869419 1.155656 17 8 0 -5.034015 -3.036138 2.704041 18 8 0 -7.410942 -3.677038 -1.106247 19 8 0 -4.100669 -6.170850 -1.651242 20 8 0 -1.459037 -2.409155 -1.531845 21 8 0 -4.813716 -1.179559 0.856167 22 8 0 -4.768228 -7.883830 0.531646 23 1 0 -3.918120 -6.317673 1.602388 24 1 0 -2.898883 -7.088016 0.389833 25 1 0 -5.867558 -4.431485 -2.239920 26 1 0 -6.388005 -5.984640 -0.271033 27 1 0 -2.319808 -4.637355 -0.217665 28 1 0 -3.566472 -3.666558 -2.180093 29 1 0 -2.742647 -1.710011 0.020213 30 1 0 -6.511559 -2.280457 0.633505 31 1 0 -2.816676 -0.139226 -2.083928 32 1 0 -6.483552 -1.513803 -1.989968 33 1 0 -6.231467 0.425305 -2.874267 34 1 0 -4.582816 0.993789 -2.975145 35 1 0 -7.957871 -4.412766 -1.382135 36 1 0 -4.285488 -5.514148 -2.317685 37 1 0 -0.810435 -2.131703 -0.862840 38 1 0 -4.883826 -8.239212 1.428099 39 1 0 -4.847117 -2.118096 2.702992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.395368 0.000000 3 C 6.564389 3.541604 0.000000 4 C 2.377040 2.437884 4.391909 0.000000 5 C 3.609421 2.880167 3.893474 1.506227 0.000000 6 C 4.833633 2.405897 2.516951 2.478085 1.550452 7 C 5.133717 2.903179 1.532435 2.995170 2.521645 8 C 4.279144 2.406497 2.529774 2.507285 2.891007 9 C 2.853902 2.865241 3.872030 1.595495 2.494857 10 C 2.589679 3.588367 5.065525 2.571985 3.856371 11 C 3.140658 1.464607 4.646352 1.596325 2.533369 12 N 1.359584 4.439393 6.321419 2.778243 4.141273 13 N 1.278796 3.690081 5.781947 1.436779 2.428675 14 N 1.357062 5.547326 7.878098 3.579484 4.655325 15 O 5.108250 1.442397 2.901097 2.805765 2.424762 16 O 4.610440 1.445285 2.930185 2.832823 3.405204 17 O 5.316484 1.383110 4.402567 3.675045 4.181003 18 O 4.051772 3.483914 4.958613 2.372053 1.412915 19 O 5.412354 4.169806 2.329481 3.574356 2.914222 20 O 3.682509 4.697667 5.403278 3.805003 4.888367 21 O 2.996147 2.344260 5.634295 2.491364 3.754574 22 O 7.548681 4.514784 1.443857 5.278604 4.406912 23 H 6.690520 3.062348 1.084976 4.506789 4.204227 24 H 6.998090 4.306653 1.081637 5.015950 4.666278 25 H 3.794178 3.857523 4.152219 2.149108 1.102700 26 H 5.735040 3.332109 2.741526 3.433874 2.181138 27 H 4.899904 3.329840 2.748562 3.473200 3.910384 28 H 3.079231 3.845640 4.152734 2.196599 2.692435 29 H 3.050067 3.155631 5.187027 2.874242 4.240315 30 H 3.591024 2.067028 5.162808 2.141856 2.604926 31 H 2.026323 5.269164 7.201124 3.769815 5.149348 32 H 1.894938 4.173170 6.374372 2.114120 2.685093 33 H 2.092102 5.896848 8.292052 3.922252 4.774356 34 H 2.007426 6.244685 8.541535 4.372665 5.538970 35 H 4.891169 4.171992 5.078474 3.205921 1.945446 36 H 4.724115 4.295740 3.185954 3.134192 2.543192 37 H 4.317702 4.926069 5.731668 4.443852 5.594372 38 H 8.228459 4.784249 1.980849 5.913689 5.092711 39 H 4.993950 1.882030 5.159421 3.751669 4.538019 6 7 8 9 10 6 C 0.000000 7 C 1.511639 0.000000 8 C 2.422570 1.555053 0.000000 9 C 2.897276 2.531118 1.504170 0.000000 10 C 4.330149 3.915182 2.539892 1.529673 0.000000 11 C 2.901635 3.606484 2.957005 2.607219 3.126607 12 N 5.076524 4.992871 3.844215 2.470559 1.565094 13 N 3.769993 4.326138 3.788768 2.510972 2.935060 14 N 6.001070 6.429807 5.632450 4.206114 3.834196 15 O 1.415520 2.391381 2.750591 3.389270 4.531353 16 O 2.767353 2.435774 1.425291 2.383885 2.970854 17 O 3.631673 4.115247 3.562085 4.098988 4.501989 18 O 2.445085 3.766727 4.194498 3.753182 4.935862 19 O 2.391729 1.375628 2.444341 2.954093 4.346796 20 O 5.208173 4.423066 3.076648 2.416747 1.404484 21 O 4.186707 4.656199 3.642929 3.128790 2.960661 22 O 2.978803 2.487694 3.834281 5.014474 6.342519 23 H 2.773199 2.143498 2.674396 4.103204 5.131218 24 H 3.445858 2.149883 2.810495 4.174464 5.206902 25 H 2.183100 2.717885 3.241426 2.696832 4.086809 26 H 1.102830 2.151649 3.409076 3.923087 5.396163 27 H 3.401226 2.195463 1.099345 2.131301 2.715516 28 H 3.262076 2.744064 2.151876 1.097123 2.111009 29 H 4.523239 4.228138 2.746403 2.180114 1.135265 30 H 3.087845 4.160999 3.844503 3.499726 4.136346 31 H 6.070034 5.925448 4.687886 3.395132 2.206175 32 H 4.130204 4.938343 4.598281 3.423239 3.903292 33 H 6.206609 6.830765 6.206858 4.824011 4.673022 34 H 6.829171 7.115232 6.180429 4.740638 4.073770 35 H 2.672077 4.007188 4.734131 4.430468 5.723695 36 H 2.578438 1.923872 2.604251 2.582267 3.967912 37 H 5.767307 4.942081 3.487052 3.106445 1.937772 38 H 3.582848 3.242592 4.437573 5.712395 6.971174 39 H 4.262366 4.720644 3.924404 4.198751 4.305444 11 12 13 14 15 11 C 0.000000 12 N 3.473011 0.000000 13 N 2.453738 2.301684 0.000000 14 N 4.173143 2.377174 2.239907 0.000000 15 O 2.376311 5.334555 4.124579 6.240394 0.000000 16 O 2.436936 4.239110 4.140057 5.899705 2.309337 17 O 2.305885 5.325940 4.748900 6.344393 2.362713 18 O 2.907620 4.922283 2.775351 4.788265 2.901373 19 O 4.602877 5.269616 4.648007 6.649570 3.611804 20 O 4.468984 2.446453 4.150142 4.803376 5.552141 21 O 1.349225 3.123631 2.853620 3.866874 3.584524 22 O 5.578954 7.475287 6.615647 8.803927 3.483057 23 H 4.379720 6.434080 5.941503 7.996614 2.590002 24 H 5.374761 6.569108 6.355993 8.339709 3.889747 25 H 3.504900 4.280694 2.722830 4.786608 3.369288 26 H 3.854470 6.081055 4.587244 6.823857 2.040512 27 H 3.929440 4.192468 4.619213 6.250106 3.737707 28 H 3.546170 2.729142 2.771084 4.336591 4.103453 29 H 2.798486 2.175243 3.365130 4.205717 4.363887 30 H 1.098593 4.242076 2.706946 4.388608 2.485021 31 H 4.301872 1.011955 3.182261 2.551162 6.265331 32 H 2.866266 3.144732 0.980082 2.295161 4.444866 33 H 4.469032 3.302261 2.510393 1.000833 6.445799 34 H 4.917336 2.519905 3.127855 1.011541 7.052624 35 H 3.797446 5.753412 3.616431 5.583028 3.307722 36 H 4.415905 4.662695 3.991246 5.900970 3.869918 37 H 4.821464 3.023397 4.849959 5.384654 5.923075 38 H 5.986913 8.151835 7.289590 9.483184 3.754651 39 H 2.249752 4.979945 4.611253 5.923311 3.105050 16 17 18 19 20 16 O 0.000000 17 O 2.255017 0.000000 18 O 4.416769 4.536389 0.000000 19 O 3.661175 5.446655 4.180194 0.000000 20 O 3.746234 5.578199 6.100315 4.598133 0.000000 21 O 2.957156 2.628698 4.102932 5.631032 4.297485 22 O 4.221170 5.318840 5.231035 2.853933 6.721666 23 H 2.506210 3.636940 5.148734 3.262054 5.580951 24 H 3.386595 5.131478 5.850786 2.539975 5.259063 25 H 4.109444 5.204281 2.058261 2.548299 4.901658 26 H 3.762888 4.402047 2.658761 2.677977 6.218398 27 H 2.042532 4.297347 5.256561 2.752857 2.726329 28 H 3.342377 5.138666 3.991642 2.614676 2.538222 29 H 2.593429 3.769870 5.189517 4.953490 2.131980 30 H 3.338546 2.653547 2.405424 5.115429 5.498479 31 H 5.005807 6.019414 5.880413 6.181937 2.701955 32 H 4.861200 5.143188 2.514081 5.242228 5.124186 33 H 6.441526 6.673305 4.620203 7.038846 5.710723 34 H 6.452683 6.978327 5.771283 7.301865 4.839540 35 H 5.053092 5.209691 0.957362 4.247504 6.802332 36 H 3.899897 5.649651 3.822436 0.953709 4.271692 37 H 3.872978 5.601721 6.783362 5.268959 0.972230 38 H 4.556428 5.359344 5.798505 3.791280 7.381057 39 H 2.638527 0.936875 4.849103 5.995111 5.431173 21 22 23 24 25 21 O 0.000000 22 O 6.712274 0.000000 23 H 5.268695 2.078947 0.000000 24 H 6.228476 2.036634 1.761410 0.000000 25 H 4.612088 4.561665 4.703334 4.773447 0.000000 26 H 5.180518 2.622002 3.117844 3.718623 2.561186 27 H 4.396481 4.134710 2.947993 2.590391 4.088818 28 H 4.118210 5.155883 4.632411 4.330886 2.425632 29 H 2.295545 6.517712 5.011543 5.392955 4.720136 30 H 2.035737 5.869188 4.895280 6.018590 3.646673 31 H 3.703326 8.404086 7.278414 7.376445 5.268368 32 H 3.316709 7.062444 6.524080 7.041673 2.992455 33 H 4.301366 9.098518 8.417824 8.843668 4.911541 34 H 4.410863 9.546941 8.651769 8.914835 5.623585 35 H 5.034813 5.087698 5.371745 5.990843 2.259547 36 H 5.398242 3.737260 4.018406 3.424965 1.918633 37 H 4.459576 7.120090 5.766923 5.522305 5.723621 38 H 7.083129 0.971230 2.157609 2.518580 5.377814 39 H 2.071890 6.161547 4.439686 5.817768 5.552067 26 27 28 29 30 26 H 0.000000 27 H 4.285821 0.000000 28 H 4.120566 2.519473 0.000000 29 H 5.625470 2.967275 3.057467 0.000000 30 H 3.815026 4.883670 4.302458 3.860859 0.000000 31 H 7.085891 4.895200 3.607424 2.626834 5.061765 32 H 4.790851 5.498582 3.630407 4.251316 2.733341 33 H 6.920169 6.927420 4.932283 5.010933 4.438926 34 H 7.698663 6.665935 4.835690 4.434966 5.240524 35 H 2.483911 5.761440 4.525257 6.039042 3.271294 36 H 2.971654 3.007117 1.987336 4.724149 4.911381 37 H 6.804752 2.995455 3.418578 2.165883 5.896099 38 H 3.198860 4.717637 5.971905 7.014075 6.227974 39 H 5.115596 4.611311 5.280370 3.434040 2.660734 31 32 33 34 35 31 H 0.000000 32 H 3.917176 0.000000 33 H 3.550229 2.146083 0.000000 34 H 2.279746 3.297179 1.746825 0.000000 35 H 6.722168 3.308635 5.349193 6.569590 0.000000 36 H 5.576902 4.576204 6.274848 6.547817 3.946479 37 H 3.079939 5.816913 6.322319 5.334922 7.520556 38 H 9.067371 7.711902 9.767311 10.233645 5.655870 39 H 5.563562 5.006692 6.284197 6.480349 5.624106 36 37 38 39 36 H 0.000000 37 H 5.062954 0.000000 38 H 4.670640 7.690421 0.000000 39 H 6.087347 5.386106 6.252581 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.085150 0.081364 0.664810 2 6 0 0.674149 0.890511 -1.464088 3 6 0 3.362208 -0.927582 -0.045694 4 6 0 -0.754941 0.510397 0.474080 5 6 0 0.320185 1.032509 1.390716 6 6 0 1.694744 0.798538 0.712669 7 6 0 1.991459 -0.678829 0.592685 8 6 0 0.866226 -1.224232 -0.331747 9 6 0 -0.493359 -1.052516 0.288389 10 6 0 -1.622025 -1.699110 -0.516552 11 6 0 -0.648069 1.241459 -0.940975 12 7 0 -2.954128 -1.142848 0.088090 13 7 0 -2.063627 0.770306 1.007111 14 7 0 -4.297176 0.603748 0.980603 15 8 0 1.695314 1.387157 -0.574663 16 8 0 0.895899 -0.533118 -1.577916 17 8 0 0.773803 1.389328 -2.750262 18 8 0 0.092070 2.408354 1.617307 19 8 0 2.019665 -1.295217 1.822166 20 8 0 -1.572118 -3.098767 -0.411468 21 8 0 -1.643457 0.964606 -1.808710 22 8 0 4.452424 -0.327417 0.686393 23 1 0 3.348277 -0.546460 -1.061434 24 1 0 3.557949 -1.990942 -0.075496 25 1 0 0.287013 0.496227 2.353653 26 1 0 2.484256 1.290888 1.304696 27 1 0 1.028175 -2.290413 -0.545270 28 1 0 -0.528289 -1.520347 1.280152 29 1 0 -1.575570 -1.319032 -1.585294 30 1 0 -0.610258 2.308208 -0.681121 31 1 0 -3.806106 -1.590468 -0.224675 32 1 0 -2.292569 1.651245 1.370557 33 1 0 -4.431996 1.490943 1.423745 34 1 0 -5.088219 0.007870 0.774696 35 1 0 0.702908 2.716173 2.287132 36 1 0 1.174510 -1.201887 2.254096 37 1 0 -1.618248 -3.466938 -1.310108 38 1 0 5.119815 -0.019229 0.051651 39 1 0 -0.088480 1.371259 -3.116152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4826461 0.2562067 0.2437657 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2248.1711228135 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2248.1325183814 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53470 LenP2D= 111034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 6.74D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998962 0.043097 -0.009150 -0.011532 Ang= 5.22 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2407 1342. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2407 1342. Error on total polarization charges = 0.00889 SCF Done: E(RwB97XD) = -1195.53965229 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0046 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53470 LenP2D= 111034. 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 0.035556170 0.033592751 -0.009740507 2 6 0.019414292 -0.028846992 0.015615050 3 6 -0.008007321 -0.010649583 0.007667488 4 6 0.020855873 -0.002687044 0.017481124 5 6 -0.007491218 -0.013189111 -0.000403049 6 6 -0.013950814 0.008472415 -0.001864810 7 6 0.006040002 0.000297674 0.022946157 8 6 0.007855556 -0.003579172 0.013027123 9 6 -0.025649208 0.022056790 -0.017248610 10 6 -0.019476631 0.022517022 0.009281242 11 6 -0.001528935 0.033628653 -0.032922004 12 7 0.001397785 -0.011690743 0.006052131 13 7 0.002839429 -0.036925059 0.007941578 14 7 0.042544592 0.000860268 0.004259036 15 8 -0.000998114 0.010100838 0.026252390 16 8 -0.004184045 0.001180071 -0.000957325 17 8 -0.013540671 -0.063941967 -0.003784771 18 8 0.000459425 0.000850009 -0.003519021 19 8 0.006018355 -0.009531785 -0.021431737 20 8 -0.006983975 0.012036614 0.012308413 21 8 0.001635246 -0.003407333 -0.003800572 22 8 -0.000002395 0.009458715 0.007812581 23 1 0.000446831 0.001647939 0.001190068 24 1 0.008724401 0.003167693 -0.003675383 25 1 -0.002271506 0.002036226 0.002878170 26 1 0.004101565 0.007196591 0.002836948 27 1 -0.005346527 -0.000193780 0.002876099 28 1 0.001212190 0.000319492 0.001396736 29 1 0.001019742 -0.006631502 -0.026330087 30 1 -0.004330669 -0.002960433 0.002050035 31 1 -0.001728200 -0.005405542 0.003033056 32 1 -0.029235608 -0.006622648 0.002443333 33 1 -0.000257565 -0.001655141 0.000670728 34 1 -0.012953680 0.000572272 -0.001461047 35 1 -0.000206656 0.000190373 -0.000013157 36 1 0.000402581 -0.001250124 -0.004661453 37 1 -0.009638273 -0.003021742 -0.011688911 38 1 0.002476761 0.008264753 -0.014215385 39 1 0.004781215 0.033742542 -0.012301656 ------------------------------------------------------------------- Cartesian Forces: Max 0.063941967 RMS 0.014471972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056913359 RMS 0.008706364 Search for a local minimum. Step number 25 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 25 24 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00272 0.00386 0.00571 0.00778 Eigenvalues --- 0.00815 0.00846 0.00919 0.01135 0.01269 Eigenvalues --- 0.01365 0.01639 0.01728 0.02036 0.02123 Eigenvalues --- 0.02721 0.02945 0.03184 0.03456 0.03611 Eigenvalues --- 0.04192 0.04342 0.04670 0.04847 0.04929 Eigenvalues --- 0.05050 0.05164 0.05331 0.05593 0.05858 Eigenvalues --- 0.05909 0.05983 0.06066 0.06179 0.06254 Eigenvalues --- 0.06713 0.06753 0.06879 0.07260 0.07423 Eigenvalues --- 0.07545 0.07871 0.08619 0.08894 0.09317 Eigenvalues --- 0.10070 0.10506 0.10845 0.11583 0.11775 Eigenvalues --- 0.12725 0.13196 0.13410 0.14039 0.14715 Eigenvalues --- 0.15371 0.15587 0.15878 0.15982 0.16019 Eigenvalues --- 0.16124 0.16278 0.16429 0.17096 0.18917 Eigenvalues --- 0.19190 0.21023 0.22068 0.23135 0.23980 Eigenvalues --- 0.25088 0.25559 0.26148 0.26364 0.27214 Eigenvalues --- 0.28424 0.29076 0.30666 0.30989 0.32125 Eigenvalues --- 0.33094 0.34665 0.35217 0.36519 0.37088 Eigenvalues --- 0.37173 0.37213 0.37233 0.37238 0.37289 Eigenvalues --- 0.37341 0.37421 0.37883 0.39511 0.39975 Eigenvalues --- 0.40855 0.41771 0.45396 0.47504 0.47701 Eigenvalues --- 0.48021 0.48160 0.49997 0.53695 0.55395 Eigenvalues --- 0.55495 0.55615 0.55644 0.56822 0.59873 Eigenvalues --- 0.66605 RFO step: Lambda=-7.60590972D-05 EMin= 1.24151116D-06 Quartic linear search produced a step of -0.99491. Iteration 1 RMS(Cart)= 0.06786144 RMS(Int)= 0.02884850 Iteration 2 RMS(Cart)= 0.02082819 RMS(Int)= 0.00762246 Iteration 3 RMS(Cart)= 0.00743581 RMS(Int)= 0.00041979 Iteration 4 RMS(Cart)= 0.00025604 RMS(Int)= 0.00032740 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56924 -0.03182 -0.05446 -0.00093 -0.05543 2.51381 R2 2.41657 0.05691 0.09094 0.00207 0.09321 2.50978 R3 2.56448 -0.01310 -0.04208 -0.00064 -0.04273 2.52175 R4 2.76771 0.03787 0.15031 0.00194 0.15230 2.92000 R5 2.72574 -0.01933 -0.06557 0.00256 -0.06301 2.66272 R6 2.73119 -0.00912 -0.03590 -0.00181 -0.03757 2.69363 R7 2.61370 -0.02420 -0.04169 0.00126 -0.04043 2.57327 R8 2.89588 -0.00848 -0.01792 0.00654 -0.01138 2.88450 R9 2.72849 -0.01530 -0.05423 0.00179 -0.05244 2.67605 R10 2.05031 0.00172 0.00471 -0.00235 0.00236 2.05267 R11 2.04400 0.00774 0.02570 -0.00293 0.02277 2.06677 R12 2.84636 0.00937 0.04582 -0.00001 0.04587 2.89222 R13 3.01505 -0.02220 -0.12569 -0.00053 -0.12615 2.88889 R14 3.01662 -0.01071 -0.06648 -0.00360 -0.07012 2.94650 R15 2.71512 -0.00089 0.02971 0.00282 0.03264 2.74776 R16 2.92993 0.00071 -0.02115 -0.00171 -0.02292 2.90701 R17 2.67002 -0.00025 -0.00313 -0.00007 -0.00320 2.66683 R18 2.08380 -0.00374 -0.01262 0.00037 -0.01225 2.07155 R19 2.85658 0.01241 0.06092 -0.00330 0.05759 2.91418 R20 2.67494 0.00278 0.01280 0.00096 0.01376 2.68871 R21 2.08405 -0.00835 -0.02741 0.00076 -0.02665 2.05739 R22 2.93862 -0.00527 -0.02151 -0.00102 -0.02257 2.91605 R23 2.59956 0.02881 0.07293 -0.00066 0.07228 2.67184 R24 2.84247 0.01358 0.05026 -0.00066 0.04961 2.89208 R25 2.69341 -0.00895 -0.02095 0.00194 -0.01896 2.67445 R26 2.07746 -0.00530 -0.01769 0.00029 -0.01740 2.06006 R27 2.89066 -0.00522 -0.01915 0.00105 -0.01839 2.87227 R28 2.07326 -0.00129 -0.00524 -0.00074 -0.00598 2.06729 R29 2.95760 -0.04050 -0.19311 -0.00443 -0.19769 2.75991 R30 2.65409 -0.01742 -0.00786 0.00606 -0.00180 2.65229 R31 2.14534 -0.02704 -0.08704 0.00063 -0.08640 2.05894 R32 2.54967 -0.00310 -0.01776 -0.00022 -0.01798 2.53168 R33 2.07604 0.00432 0.01717 0.00005 0.01722 2.09327 R34 1.91232 -0.00585 -0.01195 -0.00003 -0.01198 1.90034 R35 1.85209 0.02595 0.05188 -0.00032 0.05157 1.90365 R36 1.89130 -0.00009 0.00265 0.00016 0.00281 1.89411 R37 1.91154 -0.00782 -0.01779 0.00050 -0.01729 1.89424 R38 1.77044 0.03403 0.07280 -0.00184 0.07096 1.84139 R39 1.80915 -0.00003 -0.00000 -0.00003 -0.00003 1.80912 R40 1.80225 0.00232 0.00398 0.00010 0.00408 1.80632 R41 1.83725 -0.01533 -0.03061 0.00050 -0.03011 1.80714 R42 1.83536 -0.01644 -0.03048 -0.00116 -0.03164 1.80372 A1 2.11960 -0.00396 -0.01344 0.00097 -0.01204 2.10756 A2 2.13104 -0.02021 -0.04731 0.00090 -0.04658 2.08446 A3 2.03060 0.02421 0.06070 -0.00194 0.05850 2.08910 A4 1.91388 0.00207 0.02865 0.00091 0.02953 1.94340 A5 1.98523 -0.00804 -0.04030 0.00031 -0.03996 1.94527 A6 1.88679 0.01306 0.01467 -0.00198 0.01267 1.89947 A7 1.85366 0.01019 0.05850 0.00013 0.05858 1.91224 A8 1.98038 -0.01717 -0.08625 -0.00041 -0.08666 1.89372 A9 1.84518 -0.00133 0.02117 0.00109 0.02225 1.86743 A10 1.97873 -0.01705 -0.06143 0.02345 -0.03798 1.94075 A11 1.89810 0.00370 0.00757 0.00016 0.00772 1.90581 A12 1.91021 -0.00149 -0.03544 -0.00302 -0.03887 1.87134 A13 1.91597 0.00567 0.02559 0.00307 0.02908 1.94505 A14 1.86082 0.01027 0.06510 -0.02034 0.04509 1.90590 A15 1.89850 -0.00063 -0.00129 -0.00456 -0.00558 1.89291 A16 1.86853 0.00346 0.01816 0.00058 0.01858 1.88711 A17 1.91020 -0.00397 -0.01184 0.00095 -0.01086 1.89934 A18 1.94086 0.00291 -0.01581 -0.00304 -0.01904 1.92182 A19 1.91184 0.00299 0.02464 0.00029 0.02498 1.93682 A20 1.94950 -0.00709 -0.05309 -0.00183 -0.05501 1.89449 A21 1.88283 0.00167 0.03787 0.00308 0.04117 1.92401 A22 1.89058 -0.00091 -0.00471 -0.00023 -0.00494 1.88565 A23 1.89642 0.00023 -0.00191 0.00063 -0.00135 1.89507 A24 1.91918 -0.00051 -0.01132 -0.00152 -0.01278 1.90640 A25 1.93929 0.00230 0.03906 0.00016 0.03924 1.97853 A26 1.91258 0.00057 -0.01097 0.00131 -0.00970 1.90289 A27 1.90570 -0.00169 -0.01090 -0.00038 -0.01129 1.89440 A28 1.93501 -0.00472 -0.01043 0.00342 -0.00707 1.92793 A29 1.91275 0.00923 0.03569 -0.00136 0.03431 1.94706 A30 1.90980 -0.00144 0.01004 0.00140 0.01149 1.92128 A31 1.91149 -0.00345 -0.02206 -0.00229 -0.02431 1.88718 A32 1.91602 0.00416 0.00483 -0.00261 0.00215 1.91817 A33 1.87788 -0.00371 -0.01839 0.00138 -0.01710 1.86078 A34 1.94689 0.00052 -0.00284 -0.00176 -0.00459 1.94229 A35 1.92056 -0.00158 -0.00064 0.00095 0.00034 1.92090 A36 1.85589 -0.00068 -0.01925 -0.00374 -0.02296 1.83293 A37 1.82134 -0.00068 0.00778 0.00201 0.00980 1.83114 A38 1.95088 0.00179 0.01950 0.00294 0.02241 1.97329 A39 1.97034 0.00064 -0.00433 -0.00030 -0.00476 1.96557 A40 1.94864 -0.00183 -0.01808 -0.00059 -0.01865 1.92999 A41 1.91201 -0.00346 -0.02367 -0.00170 -0.02536 1.88665 A42 1.92731 -0.00048 -0.00080 -0.00023 -0.00105 1.92626 A43 1.90067 0.00587 0.02544 0.00078 0.02614 1.92681 A44 1.90069 0.00122 0.02151 0.00154 0.02303 1.92373 A45 1.87274 -0.00117 -0.00386 0.00027 -0.00359 1.86916 A46 1.88389 0.00135 0.01077 0.00036 0.01115 1.89504 A47 1.93301 0.00026 0.00502 0.00233 0.00749 1.94050 A48 1.88313 0.00215 0.03238 0.00270 0.03505 1.91818 A49 1.98419 -0.00161 -0.02187 -0.00068 -0.02270 1.96149 A50 1.93134 -0.00139 -0.01969 -0.00405 -0.02371 1.90763 A51 1.84621 -0.00062 -0.00519 -0.00051 -0.00589 1.84033 A52 1.84884 0.01496 0.04013 0.00275 0.04283 1.89167 A53 1.93441 -0.00132 -0.01146 0.00295 -0.00833 1.92608 A54 1.90041 -0.00124 0.01572 0.00377 0.01910 1.91950 A55 1.93428 -0.01486 -0.05656 -0.00745 -0.06389 1.87040 A56 1.85410 0.00028 0.03865 0.00439 0.04242 1.89652 A57 1.98518 0.00322 -0.02192 -0.00569 -0.02751 1.95767 A58 1.84140 -0.00172 -0.02131 -0.00094 -0.02232 1.81908 A59 1.96833 0.00293 -0.01715 -0.00150 -0.01866 1.94967 A60 1.86093 -0.00269 -0.04399 -0.00202 -0.04588 1.81505 A61 2.01168 -0.00177 0.02271 0.00017 0.02280 2.03448 A62 1.81040 0.00116 0.02508 0.00396 0.02901 1.83941 A63 1.95709 0.00168 0.02811 0.00048 0.02838 1.98548 A64 2.17236 0.00030 -0.00446 0.00338 -0.00149 2.17086 A65 2.03561 0.00206 0.01809 0.00241 0.02047 2.05609 A66 2.02636 -0.00254 -0.00908 0.00191 -0.00750 2.01885 A67 2.13039 -0.00738 -0.01859 -0.00445 -0.02372 2.10667 A68 1.97894 0.01624 0.08413 -0.00622 0.07505 2.05399 A69 2.10940 -0.00959 -0.09121 -0.00585 -0.09785 2.01155 A70 2.17072 -0.00892 -0.06041 0.00009 -0.06032 2.11040 A71 2.00900 0.01445 0.10558 0.00239 0.10797 2.11697 A72 2.10247 -0.00552 -0.04537 -0.00218 -0.04755 2.05492 A73 2.00129 -0.00660 -0.04606 -0.00093 -0.04695 1.95434 A74 1.98840 -0.00089 -0.01497 -0.00117 -0.01622 1.97218 A75 1.86492 -0.02125 -0.08833 0.00115 -0.08719 1.77773 A76 1.89894 0.00049 0.00381 0.00005 0.00386 1.90280 A77 1.92065 0.00766 0.02485 0.00152 0.02637 1.94702 A78 1.88235 0.00120 0.02193 -0.00237 0.01956 1.90191 A79 1.89587 -0.00416 -0.00139 0.00876 0.00736 1.90324 D1 -0.25727 0.00032 0.01891 0.00895 0.02729 -0.22998 D2 -3.05423 0.00140 0.00432 -0.01765 -0.01374 -3.06797 D3 2.95391 -0.00139 0.01742 0.01029 0.02699 2.98090 D4 0.15695 -0.00031 0.00282 -0.01631 -0.01404 0.14291 D5 0.32596 0.00044 0.00613 0.00924 0.01549 0.34145 D6 3.09195 -0.00331 -0.08084 -0.03812 -0.12065 2.97131 D7 -2.88141 0.00043 0.00351 0.00807 0.01180 -2.86961 D8 -0.11542 -0.00332 -0.08346 -0.03928 -0.12434 -0.23976 D9 3.11661 0.00042 -0.00722 -0.00732 -0.01447 3.10214 D10 0.02301 0.00035 -0.00146 -0.01446 -0.01585 0.00715 D11 0.04127 -0.00026 -0.00595 -0.00616 -0.01218 0.02909 D12 -3.05234 -0.00032 -0.00020 -0.01329 -0.01356 -3.06589 D13 -1.07533 -0.00633 -0.02524 0.00169 -0.02358 -1.09891 D14 2.99756 -0.00475 -0.02768 0.00315 -0.02451 2.97305 D15 0.84223 -0.00683 -0.02262 0.00492 -0.01773 0.82450 D16 0.99718 0.00286 0.04240 0.00269 0.04503 1.04221 D17 -1.21312 0.00443 0.03996 0.00415 0.04410 -1.16902 D18 2.91473 0.00235 0.04502 0.00592 0.05089 2.96562 D19 3.04064 0.00508 0.05406 0.00292 0.05698 3.09762 D20 0.83035 0.00666 0.05162 0.00438 0.05605 0.88639 D21 -1.32499 0.00457 0.05668 0.00614 0.06283 -1.26215 D22 1.12897 -0.00452 -0.01948 -0.00087 -0.02031 1.10866 D23 -1.02312 -0.00230 -0.02630 -0.00185 -0.02821 -1.05133 D24 -3.04261 0.00211 -0.03881 -0.00303 -0.04184 -3.08445 D25 -1.10176 0.00133 -0.01415 -0.00015 -0.01429 -1.11606 D26 1.00488 0.00607 0.03669 0.00125 0.03795 1.04283 D27 3.11393 -0.00934 -0.02285 0.00139 -0.02143 3.09250 D28 -0.54712 0.00314 0.05214 0.00916 0.06134 -0.48578 D29 -2.67388 0.00242 0.06119 0.00968 0.07078 -2.60310 D30 1.58481 -0.00008 0.02437 0.00907 0.03349 1.61830 D31 1.02392 0.00021 -0.01142 -0.01213 -0.02351 1.00042 D32 3.03675 -0.00128 -0.00394 -0.01012 -0.01400 3.02275 D33 -1.10712 -0.00185 -0.02120 -0.01226 -0.03345 -1.14057 D34 -1.11257 0.00178 -0.00849 -0.03205 -0.04042 -1.15299 D35 0.90026 0.00029 -0.00101 -0.03004 -0.03091 0.86935 D36 3.03958 -0.00028 -0.01827 -0.03218 -0.05037 2.98921 D37 3.09877 0.00123 0.00896 -0.02487 -0.01606 3.08271 D38 -1.17159 -0.00026 0.01644 -0.02287 -0.00655 -1.17814 D39 0.96773 -0.00084 -0.00083 -0.02501 -0.02600 0.94172 D40 -2.52305 -0.00015 -0.03632 0.49016 0.45421 -2.06884 D41 -0.39650 -0.00302 -0.05077 0.50883 0.45847 0.06196 D42 1.65709 0.00499 0.00290 0.49360 0.49573 2.15282 D43 1.06929 0.00238 0.00985 -0.00226 0.00766 1.07695 D44 -3.10523 0.00476 0.05326 -0.00183 0.05148 -3.05374 D45 -1.02039 0.00254 0.03237 -0.00281 0.02961 -0.99078 D46 -1.00144 -0.00100 -0.02353 -0.00345 -0.02694 -1.02838 D47 1.10722 0.00138 0.01988 -0.00302 0.01689 1.12411 D48 -3.09112 -0.00084 -0.00100 -0.00400 -0.00499 -3.09611 D49 -3.07995 -0.00234 -0.05298 -0.00599 -0.05909 -3.13904 D50 -0.97128 0.00004 -0.00957 -0.00556 -0.01527 -0.98655 D51 1.11356 -0.00218 -0.03046 -0.00654 -0.03715 1.07641 D52 -1.05947 0.00063 -0.01540 -0.00126 -0.01670 -1.07617 D53 3.04127 0.00155 0.00137 -0.00219 -0.00079 3.04047 D54 1.02824 0.00093 -0.01425 -0.00438 -0.01864 1.00959 D55 1.01020 -0.00050 -0.00493 0.00036 -0.00458 1.00562 D56 -1.17225 0.00042 0.01184 -0.00057 0.01132 -1.16093 D57 3.09791 -0.00020 -0.00378 -0.00275 -0.00653 3.09138 D58 3.09518 -0.00093 0.02389 0.00324 0.02730 3.12248 D59 0.91273 -0.00001 0.04066 0.00231 0.04321 0.95594 D60 -1.10030 -0.00063 0.02504 0.00012 0.02536 -1.07494 D61 1.07413 -0.00153 -0.01063 -0.00009 -0.01068 1.06345 D62 -3.02548 -0.00027 -0.03433 -0.00265 -0.03703 -3.06251 D63 -0.87933 0.00162 0.03624 0.00091 0.03722 -0.84211 D64 -0.96952 -0.00515 -0.04010 -0.00151 -0.04147 -1.01099 D65 1.21406 -0.00388 -0.06380 -0.00407 -0.06783 1.14624 D66 -2.92298 -0.00199 0.00677 -0.00050 0.00643 -2.91655 D67 -3.09503 0.00067 -0.01402 -0.00135 -0.01539 -3.11042 D68 -0.91145 0.00194 -0.03772 -0.00391 -0.04174 -0.95319 D69 1.23470 0.00382 0.03284 -0.00035 0.03251 1.26721 D70 -2.74194 -0.00201 -0.01439 -0.01156 -0.02520 -2.76714 D71 0.80271 -0.00339 0.03389 0.03931 0.07178 0.87449 D72 -0.65559 -0.00041 -0.03556 -0.01411 -0.04890 -0.70448 D73 2.88906 -0.00178 0.01272 0.03675 0.04808 2.93714 D74 1.44644 0.00007 -0.01412 -0.01286 -0.02620 1.42024 D75 -1.29210 -0.00131 0.03415 0.03800 0.07078 -1.22132 D76 -1.15418 0.00225 0.03441 0.00445 0.03873 -1.11545 D77 0.95793 0.00098 0.02336 0.00289 0.02620 0.98413 D78 3.01318 0.00104 0.02854 0.00459 0.03305 3.04623 D79 3.04715 0.00117 0.01594 0.00373 0.01960 3.06675 D80 -1.12392 -0.00011 0.00489 0.00217 0.00707 -1.11685 D81 0.93133 -0.00004 0.01006 0.00387 0.01392 0.94525 D82 0.93963 0.00143 0.01174 0.00323 0.01489 0.95452 D83 3.05174 0.00015 0.00069 0.00168 0.00236 3.05410 D84 -1.17620 0.00022 0.00587 0.00337 0.00921 -1.16699 D85 3.01366 -0.00067 -0.01942 -0.02088 -0.04028 2.97338 D86 -1.19117 -0.00026 -0.00235 -0.02067 -0.02301 -1.21418 D87 0.92041 0.00080 0.00163 -0.01919 -0.01759 0.90283 D88 -3.11803 0.00171 -0.00140 -0.00213 -0.00356 -3.12159 D89 1.09216 0.00373 -0.00378 -0.00355 -0.00740 1.08476 D90 -1.04272 0.00239 -0.01474 -0.00609 -0.02090 -1.06362 D91 1.05231 -0.00451 -0.02471 -0.00112 -0.02581 1.02649 D92 -1.02069 -0.00248 -0.02710 -0.00254 -0.02965 -1.05035 D93 3.12762 -0.00382 -0.03805 -0.00508 -0.04316 3.08446 D94 -1.00587 -0.00041 0.00755 0.00011 0.00763 -0.99824 D95 -3.07887 0.00161 0.00516 -0.00131 0.00379 -3.07509 D96 1.06944 0.00028 -0.00579 -0.00385 -0.00972 1.05972 D97 -1.02290 -0.00070 -0.00463 -0.00109 -0.00571 -1.02860 D98 1.10337 -0.00286 -0.00937 0.00081 -0.00863 1.09475 D99 -3.09797 -0.00197 -0.02581 -0.00281 -0.02867 -3.12664 D100 3.09828 -0.00085 0.01115 0.00349 0.01462 3.11290 D101 -1.07802 0.00300 0.01591 0.00295 0.01883 -1.05920 D102 0.98093 -0.00083 -0.00334 0.00209 -0.00123 0.97970 D103 -1.09408 -0.00143 0.01190 0.00304 0.01496 -1.07912 D104 1.01281 0.00243 0.01667 0.00250 0.01916 1.03197 D105 3.07176 -0.00140 -0.00259 0.00164 -0.00089 3.07087 D106 1.02798 0.00067 0.03850 0.00777 0.04624 1.07422 D107 3.13486 0.00453 0.04326 0.00722 0.05044 -3.09788 D108 -1.08937 0.00070 0.02401 0.00637 0.03038 -1.05899 D109 -3.10287 0.00109 0.00283 -0.07414 -0.07137 3.10894 D110 1.05181 -0.00016 0.00755 -0.07128 -0.06371 0.98810 D111 -0.99530 -0.00094 -0.01297 -0.07564 -0.08858 -1.08388 D112 1.09155 0.00219 0.01532 -0.00026 0.01509 1.10664 D113 -3.04000 0.00243 0.01483 0.00253 0.01745 -3.02255 D114 -0.96540 -0.00043 -0.01899 -0.00145 -0.02031 -0.98572 D115 -1.02194 0.00376 0.03974 0.00172 0.04152 -0.98041 D116 1.12970 0.00400 0.03924 0.00452 0.04389 1.17358 D117 -3.07889 0.00114 0.00543 0.00053 0.00612 -3.07277 D118 -3.05892 0.00121 0.01697 0.00011 0.01706 -3.04186 D119 -0.90728 0.00146 0.01648 0.00291 0.01942 -0.88786 D120 1.16731 -0.00141 -0.01734 -0.00108 -0.01834 1.14897 D121 -1.06546 -0.00043 0.00492 -0.00055 0.00446 -1.06100 D122 1.07029 -0.00113 -0.01643 -0.00185 -0.01823 1.05206 D123 3.12504 0.00279 0.02103 0.00053 0.02163 -3.13652 D124 -0.79464 -0.00825 -0.06152 0.01191 -0.04938 -0.84403 D125 -2.89392 0.00128 -0.01094 0.01759 0.00667 -2.88725 D126 1.19300 -0.00102 0.01382 0.02010 0.03401 1.22701 D127 -2.91921 -0.00906 -0.06363 0.01018 -0.05319 -2.97240 D128 1.26470 0.00048 -0.01306 0.01586 0.00287 1.26756 D129 -0.93157 -0.00183 0.01170 0.01837 0.03021 -0.90136 D130 1.24130 -0.00593 -0.02343 0.01600 -0.00721 1.23409 D131 -0.85798 0.00360 0.02715 0.02167 0.04884 -0.80914 D132 -3.05424 0.00130 0.05190 0.02419 0.07618 -2.97806 D133 0.51985 0.00205 -0.00685 -0.01957 -0.02619 0.49365 D134 -2.96473 0.00178 0.01229 0.00699 0.01901 -2.94572 D135 2.61921 0.00133 -0.02868 -0.01846 -0.04688 2.57233 D136 -0.86537 0.00107 -0.00953 0.00810 -0.00167 -0.86704 D137 -1.49952 -0.00356 -0.06531 -0.02712 -0.09236 -1.59188 D138 1.29909 -0.00382 -0.04616 -0.00056 -0.04715 1.25193 D139 -2.26982 0.00188 0.02771 0.10533 0.13318 -2.13663 D140 1.96575 -0.00654 0.01966 0.10474 0.12445 2.09019 D141 -0.12178 0.00161 0.02378 0.10837 0.13196 0.01018 Item Value Threshold Converged? Maximum Force 0.056913 0.000450 NO RMS Force 0.008706 0.000300 NO Maximum Displacement 0.568495 0.001800 NO RMS Displacement 0.080436 0.001200 NO Predicted change in Energy=-2.210426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.685854 -0.815910 -2.136340 2 6 0 -4.980391 -3.548927 1.412733 3 6 0 -3.823465 -6.696716 0.600340 4 6 0 -5.206973 -2.841836 -0.922133 5 6 0 -6.085371 -4.070881 -1.167672 6 6 0 -5.686513 -5.152626 -0.149249 7 6 0 -4.230086 -5.602388 -0.383041 8 6 0 -3.380512 -4.336074 -0.146702 9 6 0 -3.750454 -3.244413 -1.153485 10 6 0 -2.827333 -2.040032 -1.066670 11 6 0 -5.424780 -2.352198 0.542102 12 7 0 -3.388296 -0.969628 -1.886767 13 7 0 -5.549909 -1.786411 -1.861679 14 7 0 -5.110047 0.295168 -2.741593 15 8 0 -5.793841 -4.677194 1.187468 16 8 0 -3.616618 -3.888647 1.175047 17 8 0 -5.080560 -3.199030 2.724909 18 8 0 -7.438752 -3.682903 -1.070800 19 8 0 -4.022956 -6.165015 -1.663507 20 8 0 -1.566486 -2.351941 -1.598526 21 8 0 -4.797680 -1.222332 0.895611 22 8 0 -4.689376 -7.813604 0.510259 23 1 0 -3.808584 -6.285853 1.605753 24 1 0 -2.808006 -7.006789 0.337959 25 1 0 -5.902687 -4.448707 -2.180377 26 1 0 -6.355935 -6.007392 -0.230335 27 1 0 -2.318822 -4.572320 -0.220199 28 1 0 -3.628144 -3.632585 -2.168922 29 1 0 -2.764227 -1.692886 -0.035840 30 1 0 -6.523332 -2.314541 0.679154 31 1 0 -2.782663 -0.183874 -2.051280 32 1 0 -6.531847 -1.570991 -1.926393 33 1 0 -6.077916 0.419428 -2.970588 34 1 0 -4.469151 1.014689 -3.017870 35 1 0 -7.992388 -4.404623 -1.369328 36 1 0 -4.278716 -5.560439 -2.358312 37 1 0 -0.900566 -2.200457 -0.929120 38 1 0 -5.125240 -7.938378 1.350198 39 1 0 -4.953494 -2.233752 2.684980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.489105 0.000000 3 C 6.543471 3.450657 0.000000 4 C 2.418727 2.450086 4.369453 0.000000 5 C 3.673119 2.855155 3.890642 1.530498 0.000000 6 C 4.874111 2.347392 2.533188 2.483357 1.538326 7 C 5.117827 2.829216 1.526412 2.977512 2.530463 8 C 4.249016 2.368766 2.515335 2.483949 2.903269 9 C 2.781835 2.861984 3.872935 1.528737 2.476910 10 C 2.469164 3.613844 5.045385 2.515247 3.840490 11 C 3.174940 1.545199 4.630597 1.559221 2.512683 12 N 1.330253 4.480431 6.258962 2.782673 4.172419 13 N 1.328120 3.761993 5.757885 1.454054 2.446869 14 N 1.334453 5.661476 7.855587 3.627757 4.742453 15 O 5.213909 1.409053 2.881938 2.857161 2.449345 16 O 4.642226 1.425406 2.873730 2.832526 3.408266 17 O 5.428333 1.361715 4.281108 3.666673 4.113631 18 O 4.115030 3.497059 4.994604 2.389630 1.411223 19 O 5.410724 4.150163 2.333989 3.604865 2.980739 20 O 3.518394 4.706932 5.367125 3.735057 4.853938 21 O 3.061113 2.390365 5.568228 2.468706 3.745600 22 O 7.481459 4.368823 1.416106 5.199821 4.332693 23 H 6.685293 2.983480 1.086225 4.495215 4.216841 24 H 6.926432 4.222702 1.093685 4.968875 4.650549 25 H 3.831428 3.817155 4.136314 2.156207 1.096219 26 H 5.776981 3.261264 2.752925 3.437942 2.168382 27 H 4.835810 3.285994 2.729522 3.439289 3.916125 28 H 3.008899 3.829337 4.134714 2.161588 2.689343 29 H 2.978899 3.233363 5.154126 2.841233 4.238619 30 H 3.680928 2.107727 5.147713 2.138916 2.585983 31 H 2.007197 5.305938 7.108549 3.770545 5.176626 32 H 2.005471 4.179594 6.323983 2.092576 2.650367 33 H 2.039575 6.013810 8.274876 3.948487 4.838743 34 H 2.043317 6.381082 8.542489 4.450761 5.647868 35 H 4.939670 4.188581 5.149097 3.225031 1.946475 36 H 4.767137 4.331202 3.201874 3.211709 2.626862 37 H 4.207465 4.893631 5.576641 4.353913 5.517028 38 H 7.942201 4.392285 1.949008 5.580763 4.713710 39 H 5.032598 1.830033 5.053784 3.666782 4.415781 6 7 8 9 10 6 C 0.000000 7 C 1.542116 0.000000 8 C 2.446304 1.543108 0.000000 9 C 2.897946 2.526594 1.530423 0.000000 10 C 4.324906 3.889145 2.534592 1.519942 0.000000 11 C 2.896354 3.584260 2.930742 2.544490 3.071209 12 N 5.079197 4.942901 3.789571 2.417335 1.460481 13 N 3.779217 4.299998 3.761411 2.421848 2.847593 14 N 6.060612 6.412352 5.583292 4.110865 3.670056 15 O 1.422803 2.401627 2.778584 3.421747 4.564639 16 O 2.763307 2.396016 1.415259 2.419712 3.010920 17 O 3.527677 4.019800 3.525505 4.100388 4.560305 18 O 2.465701 3.801706 4.213063 3.715191 4.895327 19 O 2.466845 1.413875 2.461393 2.977297 4.336037 20 O 5.188339 4.374651 3.055367 2.400893 1.403529 21 O 4.162808 4.598044 3.576336 3.063379 2.898525 22 O 2.917196 2.428664 3.773319 4.952487 6.268018 23 H 2.809066 2.144782 2.656310 4.106961 5.111917 24 H 3.458481 2.124734 2.774055 4.155489 5.161592 25 H 2.160489 2.712745 3.241895 2.671504 4.062002 26 H 1.088726 2.169466 3.413714 3.908297 5.374982 27 H 3.418060 2.177266 1.090137 2.164239 2.718011 28 H 3.259829 2.726138 2.155363 1.093960 2.095825 29 H 4.530167 4.189689 2.716347 2.151513 1.089542 30 H 3.072661 4.146947 3.827003 3.451388 4.096787 31 H 6.061235 5.851354 4.607125 3.333100 2.101612 32 H 4.086678 4.892055 4.554547 3.336745 3.831781 33 H 6.257870 6.809710 6.153464 4.705600 4.498904 34 H 6.909901 7.126372 6.169230 4.704509 3.979204 35 H 2.713883 4.069683 4.771679 4.403031 5.688646 36 H 2.651068 1.976315 2.682733 2.663578 4.020960 37 H 5.677041 4.791351 3.364992 3.043361 1.938321 38 H 3.213064 3.043397 4.273334 5.494704 6.775848 39 H 4.134005 4.613435 3.861665 4.147596 4.316592 11 12 13 14 15 11 C 0.000000 12 N 3.458059 0.000000 13 N 2.472637 2.310917 0.000000 14 N 4.229687 2.301057 2.302324 0.000000 15 O 2.440964 5.383643 4.208732 6.374125 0.000000 16 O 2.455757 4.236450 4.168778 5.922390 2.315655 17 O 2.366487 5.394586 4.822092 6.487907 2.248881 18 O 2.903155 4.943061 2.791039 4.903005 2.965488 19 O 4.622487 5.238767 4.641447 6.639126 3.671199 20 O 4.412338 2.304966 4.031965 4.568437 5.571274 21 O 1.339710 3.129194 2.913191 3.953433 3.607435 22 O 5.510788 7.367398 6.534039 8.746638 3.393453 23 H 4.383730 6.374683 5.941404 7.993939 2.589207 24 H 5.343632 6.460144 6.293552 8.252370 3.881223 25 H 3.469241 4.302599 2.704411 4.842271 3.377341 26 H 3.850214 6.076982 4.596481 6.897891 2.023745 27 H 3.893202 4.111036 4.571179 6.151488 3.750771 28 H 3.495274 2.688583 2.682525 4.236889 4.128777 29 H 2.801294 2.082906 3.332035 4.095892 4.425057 30 H 1.107708 4.268629 2.771697 4.528738 2.524414 31 H 4.290459 1.005617 3.203393 2.474415 6.304490 32 H 2.815909 3.200800 1.007370 2.483669 4.459740 33 H 4.521890 3.215307 2.524717 1.002322 6.583744 34 H 4.992249 2.526886 3.217293 1.002391 7.199805 35 H 3.802450 5.767548 3.614298 5.681464 3.383063 36 H 4.474223 4.700080 4.013211 5.926731 3.955791 37 H 4.759835 2.936125 4.759989 5.218518 5.878631 38 H 5.652269 7.877715 6.952927 9.194251 3.332991 39 H 2.197287 4.994871 4.607378 5.988960 2.986491 16 17 18 19 20 16 O 0.000000 17 O 2.240708 0.000000 18 O 4.437889 4.494732 0.000000 19 O 3.661195 5.401277 4.263782 0.000000 20 O 3.775872 5.635457 6.044292 4.536298 0.000000 21 O 2.929544 2.708078 4.110528 5.619555 4.235252 22 O 4.122868 5.133420 5.207831 2.808419 6.635448 23 H 2.443145 3.521209 5.207437 3.278508 5.547077 24 H 3.328270 5.035977 5.871680 2.488082 5.192201 25 H 4.098615 5.128296 2.043798 2.597355 4.851558 26 H 3.737384 4.271645 2.698540 2.742556 6.178438 27 H 2.024450 4.264597 5.265763 2.742970 2.719536 28 H 3.353778 5.123189 3.965997 2.612379 2.493158 29 H 2.648430 3.905842 5.184832 4.922767 2.076277 30 H 3.342559 2.655001 2.402654 5.154230 5.455232 31 H 4.982971 6.097826 5.906243 6.120681 2.526775 32 H 4.846546 5.137252 2.452486 5.241059 5.037082 33 H 6.465584 6.821045 4.721249 7.020414 5.469556 34 H 6.507692 7.149039 5.888716 7.319941 4.666283 35 H 5.087970 5.166719 0.957347 4.352230 6.749686 36 H 3.964579 5.662009 3.894695 0.955866 4.269418 37 H 3.828112 5.641048 6.705639 5.099644 0.956296 38 H 4.325152 4.934901 5.415038 3.666369 7.250378 39 H 2.608795 0.974423 4.731008 5.935492 5.462071 21 22 23 24 25 21 O 0.000000 22 O 6.603415 0.000000 23 H 5.207866 2.076036 0.000000 24 H 6.142453 2.054310 1.768674 0.000000 25 H 4.592629 4.475955 4.700548 4.739499 0.000000 26 H 5.156812 2.566769 3.152422 3.729552 2.537241 27 H 4.314186 4.081546 2.913706 2.545089 4.086767 28 H 4.070442 5.077907 4.617419 4.282795 2.416553 29 H 2.285597 6.439535 4.988071 5.327214 4.695052 30 H 2.053692 5.799277 4.898955 5.994769 3.621709 31 H 3.717910 8.271022 7.187527 7.229196 5.285831 32 H 3.330556 6.949977 6.490157 6.967222 2.956620 33 H 4.391113 9.045836 8.429328 8.762848 4.934965 34 H 4.519682 9.509729 8.666726 8.852406 5.710089 35 H 5.046096 5.105280 5.467573 6.046810 2.242007 36 H 5.447616 3.670707 4.057223 3.394819 1.976079 37 H 4.412922 6.923461 5.618951 5.323969 5.625076 38 H 6.739378 0.954487 2.128316 2.694821 5.024658 39 H 2.061332 5.994490 4.346846 5.735286 5.429428 26 27 28 29 30 26 H 0.000000 27 H 4.284602 0.000000 28 H 4.103495 2.528823 0.000000 29 H 5.617219 2.919506 3.009787 0.000000 30 H 3.806880 4.856368 4.269764 3.876666 0.000000 31 H 7.070889 4.777705 3.552786 2.517828 5.097805 32 H 4.752810 5.446894 3.569380 4.217108 2.709578 33 H 6.992160 6.827370 4.802381 4.904605 4.581878 34 H 7.787164 6.607991 4.798454 4.373812 5.382510 35 H 2.558153 5.791198 4.503556 6.038657 3.274576 36 H 3.007140 3.064162 2.043461 4.758730 4.979995 37 H 6.688954 2.853026 3.320811 2.128100 5.849364 38 H 2.782338 4.655370 5.758937 6.819212 5.833738 39 H 4.970539 4.566231 5.222418 3.533877 2.548384 31 32 33 34 35 31 H 0.000000 32 H 3.999509 0.000000 33 H 3.473873 2.293069 0.000000 34 H 2.283657 3.483070 1.716011 0.000000 35 H 6.739512 3.236198 5.431456 6.670820 0.000000 36 H 5.589266 4.602048 6.274616 6.610869 4.013148 37 H 2.977942 5.753443 6.151125 5.237828 7.439494 38 H 8.785787 7.297822 9.456728 9.983380 5.301300 39 H 5.598809 4.918863 6.347373 6.580992 5.512257 36 37 38 39 36 H 0.000000 37 H 4.974331 0.000000 38 H 4.486006 7.481103 0.000000 39 H 6.079224 5.430382 5.861219 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.112517 0.038822 0.623465 2 6 0 0.801241 0.983527 -1.362006 3 6 0 3.300415 -1.037540 -0.106440 4 6 0 -0.744244 0.508514 0.478852 5 6 0 0.345917 0.953792 1.456451 6 6 0 1.710830 0.721356 0.786054 7 6 0 1.938119 -0.782822 0.533247 8 6 0 0.812011 -1.197143 -0.437011 9 6 0 -0.559348 -0.984689 0.208304 10 6 0 -1.691673 -1.532605 -0.644838 11 6 0 -0.608678 1.334931 -0.836376 12 7 0 -2.958277 -1.084490 -0.072204 13 7 0 -2.057847 0.712607 1.067975 14 7 0 -4.341562 0.448125 0.943906 15 8 0 1.802526 1.398776 -0.461770 16 8 0 0.931957 -0.414079 -1.609778 17 8 0 0.998202 1.618575 -2.550362 18 8 0 0.115274 2.302100 1.803470 19 8 0 1.941968 -1.549684 1.721082 20 8 0 -1.694558 -2.935692 -0.609725 21 8 0 -1.549302 1.135168 -1.769190 22 8 0 4.347388 -0.523894 0.696910 23 1 0 3.314249 -0.603407 -1.102041 24 1 0 3.416899 -2.121013 -0.199521 25 1 0 0.286060 0.344641 2.365873 26 1 0 2.507788 1.116237 1.413949 27 1 0 0.931358 -2.239257 -0.733922 28 1 0 -0.606845 -1.542182 1.148355 29 1 0 -1.612534 -1.146981 -1.660778 30 1 0 -0.518436 2.390360 -0.512425 31 1 0 -3.783503 -1.523981 -0.442493 32 1 0 -2.217158 1.628400 1.456223 33 1 0 -4.482137 1.272800 1.495991 34 1 0 -5.151840 -0.077616 0.675887 35 1 0 0.697693 2.542847 2.524124 36 1 0 1.132267 -1.434779 2.215916 37 1 0 -1.615847 -3.269186 -1.502523 38 1 0 4.817939 0.145157 0.204978 39 1 0 0.087771 1.697245 -2.888633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4894975 0.2580870 0.2446468 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.1489202291 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.1098636461 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53571 LenP2D= 111361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.12D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000547 -0.000041 0.000669 Ang= 0.10 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998979 -0.042522 0.009125 0.012190 Ang= -5.18 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= 17511168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 2414 1352. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 2334 2231. Error on total polarization charges = 0.00889 SCF Done: E(RwB97XD) = -1195.57294148 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53571 LenP2D= 111361. 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 0.000890042 0.000552364 -0.000192308 2 6 -0.000068958 0.000459313 0.000563284 3 6 -0.000892310 0.000326415 -0.000197389 4 6 -0.000051699 -0.000086139 -0.001266056 5 6 0.000011759 -0.000042881 -0.000333044 6 6 0.000230431 -0.000053199 0.000521847 7 6 0.000293801 -0.000447409 0.000038762 8 6 -0.000504110 -0.000001298 0.000409375 9 6 0.000587574 -0.000052268 0.000260337 10 6 0.001025022 -0.000028169 -0.000025399 11 6 0.000310369 -0.000496415 0.000515325 12 7 -0.000318598 -0.000065205 -0.000282603 13 7 0.000002254 -0.000073303 0.001614464 14 7 0.000154369 0.000203875 0.000080029 15 8 0.000064498 0.000185530 0.000019969 16 8 -0.000110977 0.000016731 -0.000275043 17 8 -0.000147997 -0.000940562 -0.000405942 18 8 0.000019474 -0.000124821 0.000044159 19 8 -0.000135056 0.000274014 -0.000364833 20 8 -0.000558533 -0.000049028 0.000490949 21 8 -0.000319452 0.000138507 -0.000163765 22 8 0.001910551 -0.000315130 -0.000284389 23 1 0.000155585 -0.000391615 0.000539623 24 1 -0.000573253 -0.000638396 -0.000192098 25 1 -0.000014358 0.000073420 0.000017101 26 1 -0.000294578 0.000228458 -0.000039686 27 1 -0.000045596 0.000015645 0.000047842 28 1 -0.000287355 0.000039824 -0.000101952 29 1 -0.000554631 -0.000003294 -0.000366344 30 1 -0.000091410 0.000058734 -0.000295650 31 1 0.000028128 -0.000077514 -0.000024858 32 1 -0.000481873 -0.000243628 -0.000574582 33 1 0.000003996 -0.000039288 0.000066885 34 1 0.000040125 -0.000212574 0.000110009 35 1 -0.000002334 0.000001490 0.000019303 36 1 -0.000016799 0.000035656 -0.000037698 37 1 -0.000214715 0.000284877 -0.000256674 38 1 -0.000424851 0.000990162 0.000374141 39 1 0.000381463 0.000497122 -0.000053089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910551 RMS 0.000422755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449344 RMS 0.000223327 Search for a local minimum. Step number 26 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 26 DE= -3.15D-04 DEPred=-2.21D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 5.0454D+00 2.7098D+00 Trust test= 1.42D+00 RLast= 9.03D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00071 0.00011 0.00385 0.00535 0.00764 Eigenvalues --- 0.00812 0.00843 0.00918 0.01127 0.01274 Eigenvalues --- 0.01393 0.01630 0.01702 0.02005 0.02091 Eigenvalues --- 0.02732 0.02988 0.03212 0.03434 0.03667 Eigenvalues --- 0.04339 0.04381 0.04669 0.04807 0.05041 Eigenvalues --- 0.05056 0.05128 0.05372 0.05523 0.05929 Eigenvalues --- 0.05947 0.06019 0.06060 0.06232 0.06291 Eigenvalues --- 0.06599 0.06695 0.06892 0.07149 0.07383 Eigenvalues --- 0.07684 0.07835 0.08530 0.08787 0.09201 Eigenvalues --- 0.09995 0.10364 0.10948 0.11206 0.11469 Eigenvalues --- 0.12346 0.12777 0.13424 0.13686 0.13889 Eigenvalues --- 0.15167 0.15526 0.15760 0.15942 0.16000 Eigenvalues --- 0.16086 0.16231 0.16441 0.16986 0.18593 Eigenvalues --- 0.19078 0.20778 0.21799 0.23145 0.23901 Eigenvalues --- 0.25079 0.25475 0.26013 0.26294 0.27031 Eigenvalues --- 0.28460 0.29019 0.30532 0.30901 0.32038 Eigenvalues --- 0.33074 0.34589 0.35307 0.36518 0.36988 Eigenvalues --- 0.37123 0.37176 0.37219 0.37233 0.37287 Eigenvalues --- 0.37315 0.37339 0.37820 0.38988 0.39741 Eigenvalues --- 0.40719 0.41473 0.45336 0.47253 0.47696 Eigenvalues --- 0.48010 0.48100 0.49979 0.53053 0.55331 Eigenvalues --- 0.55400 0.55501 0.55582 0.56050 0.59587 Eigenvalues --- 0.66289 RFO step: Lambda=-1.22211886D-03 EMin=-7.10889821D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03462378 RMS(Int)= 0.03907446 Iteration 2 RMS(Cart)= 0.02021951 RMS(Int)= 0.01774759 Iteration 3 RMS(Cart)= 0.01680465 RMS(Int)= 0.00140658 Iteration 4 RMS(Cart)= 0.00139317 RMS(Int)= 0.00008583 Iteration 5 RMS(Cart)= 0.00000594 RMS(Int)= 0.00008576 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51381 -0.00060 0.00000 -0.00209 -0.00205 2.51176 R2 2.50978 0.00082 0.00000 0.00683 0.00690 2.51668 R3 2.52175 -0.00022 0.00000 -0.00203 -0.00203 2.51972 R4 2.92000 0.00000 0.00000 -0.00360 -0.00359 2.91641 R5 2.66272 -0.00023 0.00000 0.00451 0.00451 2.66723 R6 2.69363 -0.00011 0.00000 -0.00371 -0.00373 2.68990 R7 2.57327 -0.00057 0.00000 0.00208 0.00208 2.57534 R8 2.88450 0.00022 0.00000 0.01079 0.01079 2.89529 R9 2.67605 -0.00145 0.00000 -0.00390 -0.00390 2.67216 R10 2.05267 0.00035 0.00000 -0.00001 -0.00001 2.05266 R11 2.06677 -0.00030 0.00000 -0.00761 -0.00761 2.05915 R12 2.89222 0.00002 0.00000 -0.00196 -0.00196 2.89026 R13 2.88889 -0.00008 0.00000 0.00307 0.00298 2.89188 R14 2.94650 0.00010 0.00000 -0.00480 -0.00480 2.94170 R15 2.74776 -0.00030 0.00000 0.00303 0.00308 2.75085 R16 2.90701 0.00015 0.00000 -0.00037 -0.00036 2.90666 R17 2.66683 -0.00005 0.00000 -0.00037 -0.00037 2.66645 R18 2.07155 -0.00004 0.00000 0.00053 0.00053 2.07208 R19 2.91418 0.00009 0.00000 -0.00591 -0.00586 2.90832 R20 2.68871 -0.00008 0.00000 -0.00044 -0.00044 2.68826 R21 2.05739 0.00000 0.00000 0.00236 0.00236 2.05975 R22 2.91605 -0.00009 0.00000 0.00073 0.00073 2.91678 R23 2.67184 0.00022 0.00000 -0.00295 -0.00295 2.66889 R24 2.89208 0.00006 0.00000 -0.00089 -0.00091 2.89117 R25 2.67445 -0.00014 0.00000 0.00167 0.00166 2.67612 R26 2.06006 -0.00005 0.00000 0.00037 0.00037 2.06043 R27 2.87227 0.00000 0.00000 -0.00115 -0.00119 2.87109 R28 2.06729 0.00005 0.00000 -0.00085 -0.00085 2.06644 R29 2.75991 -0.00028 0.00000 -0.00105 -0.00108 2.75882 R30 2.65229 -0.00084 0.00000 0.00708 0.00708 2.65937 R31 2.05894 -0.00038 0.00000 0.00081 0.00081 2.05975 R32 2.53168 -0.00008 0.00000 -0.00061 -0.00061 2.53107 R33 2.09327 0.00006 0.00000 -0.00044 -0.00044 2.09283 R34 1.90034 -0.00004 0.00000 0.00033 0.00033 1.90067 R35 1.90365 0.00046 0.00000 -0.00078 -0.00078 1.90287 R36 1.89411 -0.00002 0.00000 0.00087 0.00087 1.89499 R37 1.89424 -0.00016 0.00000 0.00165 0.00165 1.89590 R38 1.84139 0.00054 0.00000 -0.00748 -0.00748 1.83391 R39 1.80912 -0.00000 0.00000 -0.00009 -0.00009 1.80903 R40 1.80632 0.00006 0.00000 0.00019 0.00019 1.80652 R41 1.80714 -0.00028 0.00000 0.00156 0.00156 1.80870 R42 1.80372 0.00039 0.00000 0.00191 0.00191 1.80562 A1 2.10756 0.00001 0.00000 0.00137 0.00133 2.10889 A2 2.08446 -0.00031 0.00000 0.00143 0.00145 2.08591 A3 2.08910 0.00031 0.00000 -0.00251 -0.00249 2.08660 A4 1.94340 -0.00007 0.00000 -0.00355 -0.00354 1.93986 A5 1.94527 -0.00002 0.00000 0.00340 0.00338 1.94865 A6 1.89947 0.00031 0.00000 0.00319 0.00319 1.90265 A7 1.91224 0.00001 0.00000 -0.00206 -0.00205 1.91019 A8 1.89372 -0.00011 0.00000 -0.00138 -0.00138 1.89233 A9 1.86743 -0.00012 0.00000 0.00049 0.00048 1.86791 A10 1.94075 0.00075 0.00000 0.03915 0.03900 1.97975 A11 1.90581 0.00018 0.00000 0.00724 0.00697 1.91278 A12 1.87134 0.00030 0.00000 0.00189 0.00223 1.87357 A13 1.94505 -0.00052 0.00000 -0.00448 -0.00512 1.93993 A14 1.90590 -0.00072 0.00000 -0.04244 -0.04245 1.86345 A15 1.89291 0.00003 0.00000 -0.00214 -0.00236 1.89055 A16 1.88711 0.00006 0.00000 0.00150 0.00152 1.88863 A17 1.89934 -0.00008 0.00000 0.00181 0.00181 1.90115 A18 1.92182 0.00016 0.00000 0.00058 0.00057 1.92239 A19 1.93682 -0.00007 0.00000 -0.00287 -0.00289 1.93393 A20 1.89449 0.00007 0.00000 0.00001 -0.00002 1.89447 A21 1.92401 -0.00013 0.00000 -0.00099 -0.00096 1.92305 A22 1.88565 -0.00005 0.00000 -0.00202 -0.00202 1.88362 A23 1.89507 0.00006 0.00000 0.00216 0.00215 1.89722 A24 1.90640 0.00004 0.00000 0.00025 0.00025 1.90665 A25 1.97853 -0.00016 0.00000 -0.00365 -0.00363 1.97491 A26 1.90289 0.00013 0.00000 0.00312 0.00310 1.90599 A27 1.89440 -0.00001 0.00000 0.00022 0.00022 1.89463 A28 1.92793 -0.00007 0.00000 0.00174 0.00173 1.92967 A29 1.94706 0.00009 0.00000 0.00095 0.00095 1.94800 A30 1.92128 -0.00016 0.00000 -0.00398 -0.00398 1.91730 A31 1.88718 0.00000 0.00000 0.00053 0.00053 1.88771 A32 1.91817 0.00018 0.00000 0.00112 0.00112 1.91929 A33 1.86078 -0.00003 0.00000 -0.00033 -0.00033 1.86045 A34 1.94229 0.00009 0.00000 0.00016 0.00016 1.94246 A35 1.92090 -0.00017 0.00000 -0.00367 -0.00367 1.91723 A36 1.83293 0.00025 0.00000 0.00472 0.00472 1.83765 A37 1.83114 -0.00006 0.00000 -0.00079 -0.00081 1.83033 A38 1.97329 -0.00015 0.00000 -0.00092 -0.00092 1.97237 A39 1.96557 0.00004 0.00000 0.00027 0.00028 1.96585 A40 1.92999 0.00009 0.00000 0.00231 0.00229 1.93228 A41 1.88665 -0.00002 0.00000 0.00056 0.00057 1.88722 A42 1.92626 -0.00000 0.00000 -0.00013 -0.00012 1.92615 A43 1.92681 0.00002 0.00000 -0.00230 -0.00232 1.92450 A44 1.92373 -0.00009 0.00000 0.00074 0.00075 1.92447 A45 1.86916 0.00000 0.00000 -0.00132 -0.00133 1.86783 A46 1.89504 -0.00002 0.00000 -0.00068 -0.00064 1.89440 A47 1.94050 -0.00003 0.00000 0.00171 0.00158 1.94208 A48 1.91818 -0.00011 0.00000 0.00104 0.00104 1.91921 A49 1.96149 0.00006 0.00000 -0.00190 -0.00186 1.95963 A50 1.90763 0.00006 0.00000 -0.00108 -0.00110 1.90653 A51 1.84033 0.00005 0.00000 0.00098 0.00104 1.84136 A52 1.89167 0.00020 0.00000 0.00714 0.00699 1.89867 A53 1.92608 0.00005 0.00000 -0.00450 -0.00443 1.92165 A54 1.91950 -0.00010 0.00000 0.00469 0.00470 1.92420 A55 1.87040 -0.00014 0.00000 -0.00067 -0.00058 1.86982 A56 1.89652 -0.00021 0.00000 -0.00388 -0.00390 1.89263 A57 1.95767 0.00019 0.00000 -0.00257 -0.00260 1.95508 A58 1.81908 0.00010 0.00000 0.00230 0.00230 1.82138 A59 1.94967 0.00014 0.00000 0.00271 0.00271 1.95239 A60 1.81505 0.00015 0.00000 -0.00048 -0.00049 1.81456 A61 2.03448 -0.00017 0.00000 -0.00464 -0.00464 2.02984 A62 1.83941 -0.00012 0.00000 0.00309 0.00308 1.84249 A63 1.98548 -0.00006 0.00000 -0.00224 -0.00224 1.98324 A64 2.17086 -0.00002 0.00000 0.00426 0.00407 2.17493 A65 2.05609 0.00002 0.00000 -0.00123 -0.00125 2.05483 A66 2.01885 -0.00004 0.00000 0.00265 0.00262 2.02147 A67 2.10667 -0.00009 0.00000 -0.00988 -0.01014 2.09652 A68 2.05399 0.00012 0.00000 -0.01319 -0.01346 2.04053 A69 2.01155 0.00008 0.00000 0.00227 0.00179 2.01334 A70 2.11040 0.00004 0.00000 0.00646 0.00639 2.11679 A71 2.11697 -0.00019 0.00000 0.00017 0.00010 2.11707 A72 2.05492 0.00015 0.00000 -0.00579 -0.00585 2.04907 A73 1.95434 0.00004 0.00000 -0.00006 -0.00006 1.95428 A74 1.97218 0.00006 0.00000 -0.00051 -0.00050 1.97168 A75 1.77773 -0.00012 0.00000 0.00693 0.00693 1.78467 A76 1.90280 0.00001 0.00000 -0.00086 -0.00086 1.90194 A77 1.94702 -0.00000 0.00000 -0.00018 -0.00018 1.94684 A78 1.90191 -0.00013 0.00000 -0.00652 -0.00652 1.89539 A79 1.90324 -0.00128 0.00000 -0.00921 -0.00921 1.89403 D1 -0.22998 -0.00008 0.00000 0.01162 0.01158 -0.21839 D2 -3.06797 0.00006 0.00000 -0.01121 -0.01123 -3.07920 D3 2.98090 -0.00014 0.00000 0.00679 0.00680 2.98770 D4 0.14291 -0.00001 0.00000 -0.01603 -0.01602 0.12689 D5 0.34145 -0.00004 0.00000 0.02103 0.02095 0.36240 D6 2.97131 0.00022 0.00000 -0.02281 -0.02257 2.94874 D7 -2.86961 -0.00001 0.00000 0.02602 0.02590 -2.84372 D8 -0.23976 0.00026 0.00000 -0.01782 -0.01762 -0.25738 D9 3.10214 0.00006 0.00000 0.00636 0.00633 3.10847 D10 0.00715 0.00002 0.00000 -0.01522 -0.01525 -0.00809 D11 0.02909 0.00001 0.00000 0.00143 0.00146 0.03055 D12 -3.06589 -0.00003 0.00000 -0.02015 -0.02012 -3.08602 D13 -1.09891 -0.00008 0.00000 0.00008 0.00009 -1.09881 D14 2.97305 -0.00002 0.00000 0.00259 0.00259 2.97564 D15 0.82450 -0.00012 0.00000 0.00411 0.00411 0.82861 D16 1.04221 -0.00013 0.00000 -0.00268 -0.00268 1.03953 D17 -1.16902 -0.00007 0.00000 -0.00017 -0.00017 -1.16919 D18 2.96562 -0.00017 0.00000 0.00134 0.00134 2.96696 D19 3.09762 -0.00010 0.00000 0.00192 0.00193 3.09955 D20 0.88639 -0.00004 0.00000 0.00443 0.00443 0.89083 D21 -1.26215 -0.00015 0.00000 0.00594 0.00595 -1.25621 D22 1.10866 0.00000 0.00000 -0.00045 -0.00046 1.10821 D23 -1.05133 0.00007 0.00000 -0.00089 -0.00089 -1.05222 D24 -3.08445 0.00027 0.00000 0.00044 0.00044 -3.08401 D25 -1.11606 0.00009 0.00000 0.00403 0.00404 -1.11202 D26 1.04283 -0.00001 0.00000 0.00039 0.00039 1.04323 D27 3.09250 -0.00020 0.00000 -0.00207 -0.00206 3.09044 D28 -0.48578 -0.00020 0.00000 -0.00510 -0.00510 -0.49088 D29 -2.60310 -0.00023 0.00000 -0.00187 -0.00187 -2.60497 D30 1.61830 -0.00012 0.00000 0.00101 0.00101 1.61931 D31 1.00042 0.00003 0.00000 -0.04891 -0.04879 0.95163 D32 3.02275 -0.00010 0.00000 -0.05203 -0.05191 2.97084 D33 -1.14057 0.00001 0.00000 -0.05088 -0.05077 -1.19134 D34 -1.15299 0.00006 0.00000 -0.07459 -0.07473 -1.22772 D35 0.86935 -0.00006 0.00000 -0.07770 -0.07786 0.79149 D36 2.98921 0.00004 0.00000 -0.07656 -0.07671 2.91250 D37 3.08271 -0.00024 0.00000 -0.07692 -0.07689 3.00582 D38 -1.17814 -0.00037 0.00000 -0.08004 -0.08001 -1.25815 D39 0.94172 -0.00026 0.00000 -0.07889 -0.07886 0.86286 D40 -2.06884 0.00044 0.00000 0.55088 0.55060 -1.51824 D41 0.06196 0.00084 0.00000 0.58469 0.58445 0.64641 D42 2.15282 0.00008 0.00000 0.55154 0.55206 2.70488 D43 1.07695 0.00004 0.00000 -0.00027 -0.00030 1.07666 D44 -3.05374 -0.00015 0.00000 -0.00464 -0.00465 -3.05839 D45 -0.99078 -0.00010 0.00000 -0.00299 -0.00299 -0.99377 D46 -1.02838 0.00013 0.00000 0.00125 0.00124 -1.02714 D47 1.12411 -0.00006 0.00000 -0.00313 -0.00312 1.12099 D48 -3.09611 -0.00001 0.00000 -0.00147 -0.00146 -3.09757 D49 -3.13904 0.00024 0.00000 0.00096 0.00091 -3.13813 D50 -0.98655 0.00005 0.00000 -0.00341 -0.00344 -0.98999 D51 1.07641 0.00010 0.00000 -0.00176 -0.00178 1.07463 D52 -1.07617 0.00009 0.00000 0.00305 0.00305 -1.07312 D53 3.04047 0.00005 0.00000 0.00479 0.00480 3.04527 D54 1.00959 0.00009 0.00000 0.00193 0.00194 1.01153 D55 1.00562 -0.00001 0.00000 0.00451 0.00451 1.01013 D56 -1.16093 -0.00005 0.00000 0.00625 0.00625 -1.15467 D57 3.09138 -0.00002 0.00000 0.00339 0.00340 3.09478 D58 3.12248 -0.00017 0.00000 0.00149 0.00151 3.12399 D59 0.95594 -0.00021 0.00000 0.00323 0.00326 0.95919 D60 -1.07494 -0.00018 0.00000 0.00037 0.00040 -1.07454 D61 1.06345 0.00004 0.00000 0.00238 0.00237 1.06582 D62 -3.06251 0.00018 0.00000 0.00468 0.00467 -3.05784 D63 -0.84211 -0.00012 0.00000 0.00091 0.00091 -0.84121 D64 -1.01099 0.00005 0.00000 0.00112 0.00111 -1.00988 D65 1.14624 0.00020 0.00000 0.00342 0.00341 1.14965 D66 -2.91655 -0.00010 0.00000 -0.00035 -0.00036 -2.91691 D67 -3.11042 0.00010 0.00000 0.00362 0.00363 -3.10679 D68 -0.95319 0.00025 0.00000 0.00592 0.00593 -0.94726 D69 1.26721 -0.00005 0.00000 0.00216 0.00217 1.26937 D70 -2.76714 -0.00003 0.00000 -0.02862 -0.02855 -2.79568 D71 0.87449 -0.00030 0.00000 0.01839 0.01848 0.89297 D72 -0.70448 0.00018 0.00000 -0.02646 -0.02639 -0.73087 D73 2.93714 -0.00009 0.00000 0.02055 0.02064 2.95778 D74 1.42024 0.00006 0.00000 -0.03061 -0.03056 1.38968 D75 -1.22132 -0.00021 0.00000 0.01640 0.01647 -1.20485 D76 -1.11545 -0.00009 0.00000 -0.00336 -0.00335 -1.11880 D77 0.98413 -0.00007 0.00000 -0.00089 -0.00088 0.98325 D78 3.04623 -0.00016 0.00000 -0.00327 -0.00326 3.04297 D79 3.06675 -0.00003 0.00000 -0.00238 -0.00239 3.06437 D80 -1.11685 -0.00001 0.00000 0.00009 0.00009 -1.11677 D81 0.94525 -0.00010 0.00000 -0.00229 -0.00229 0.94296 D82 0.95452 -0.00001 0.00000 -0.00247 -0.00247 0.95205 D83 3.05410 0.00001 0.00000 0.00000 0.00000 3.05410 D84 -1.16699 -0.00008 0.00000 -0.00237 -0.00238 -1.16936 D85 2.97338 0.00008 0.00000 -0.04335 -0.04335 2.93003 D86 -1.21418 -0.00005 0.00000 -0.04673 -0.04672 -1.26090 D87 0.90283 0.00000 0.00000 -0.04500 -0.04500 0.85783 D88 -3.12159 -0.00010 0.00000 -0.00293 -0.00292 -3.12451 D89 1.08476 0.00009 0.00000 0.00183 0.00184 1.08659 D90 -1.06362 0.00018 0.00000 0.00259 0.00259 -1.06103 D91 1.02649 -0.00017 0.00000 -0.00553 -0.00553 1.02097 D92 -1.05035 0.00002 0.00000 -0.00077 -0.00076 -1.05111 D93 3.08446 0.00010 0.00000 -0.00001 -0.00001 3.08445 D94 -0.99824 -0.00023 0.00000 -0.00604 -0.00604 -1.00428 D95 -3.07509 -0.00004 0.00000 -0.00128 -0.00127 -3.07636 D96 1.05972 0.00005 0.00000 -0.00052 -0.00052 1.05920 D97 -1.02860 -0.00002 0.00000 -0.00137 -0.00137 -1.02997 D98 1.09475 -0.00004 0.00000 0.00174 0.00174 1.09649 D99 -3.12664 0.00015 0.00000 0.00315 0.00315 -3.12350 D100 3.11290 -0.00004 0.00000 0.00376 0.00377 3.11668 D101 -1.05920 0.00002 0.00000 0.00269 0.00268 -1.05652 D102 0.97970 0.00001 0.00000 0.00136 0.00135 0.98105 D103 -1.07912 -0.00005 0.00000 0.00160 0.00162 -1.07750 D104 1.03197 0.00001 0.00000 0.00054 0.00053 1.03250 D105 3.07087 -0.00000 0.00000 -0.00079 -0.00080 3.07007 D106 1.07422 -0.00026 0.00000 0.00009 0.00010 1.07432 D107 -3.09788 -0.00020 0.00000 -0.00098 -0.00099 -3.09887 D108 -1.05899 -0.00021 0.00000 -0.00231 -0.00232 -1.06130 D109 3.10894 0.00007 0.00000 -0.06125 -0.06125 3.04768 D110 0.98810 -0.00012 0.00000 -0.06406 -0.06406 0.92404 D111 -1.08388 0.00004 0.00000 -0.06257 -0.06256 -1.14644 D112 1.10664 -0.00005 0.00000 -0.00493 -0.00493 1.10171 D113 -3.02255 -0.00007 0.00000 -0.00453 -0.00463 -3.02718 D114 -0.98572 0.00006 0.00000 -0.00514 -0.00516 -0.99088 D115 -0.98041 -0.00009 0.00000 -0.00563 -0.00562 -0.98603 D116 1.17358 -0.00011 0.00000 -0.00523 -0.00532 1.16827 D117 -3.07277 0.00002 0.00000 -0.00584 -0.00585 -3.07861 D118 -3.04186 -0.00005 0.00000 -0.00305 -0.00302 -3.04488 D119 -0.88786 -0.00007 0.00000 -0.00264 -0.00272 -0.89058 D120 1.14897 0.00006 0.00000 -0.00326 -0.00325 1.14573 D121 -1.06100 -0.00006 0.00000 -0.00142 -0.00142 -1.06242 D122 1.05206 0.00005 0.00000 0.00038 0.00035 1.05241 D123 -3.13652 -0.00004 0.00000 -0.00084 -0.00087 -3.13738 D124 -0.84403 0.00005 0.00000 0.02487 0.02493 -0.81910 D125 -2.88725 0.00007 0.00000 0.02402 0.02404 -2.86321 D126 1.22701 -0.00014 0.00000 0.02714 0.02715 1.25416 D127 -2.97240 0.00007 0.00000 0.02587 0.02594 -2.94645 D128 1.26756 0.00009 0.00000 0.02502 0.02506 1.29262 D129 -0.90136 -0.00012 0.00000 0.02814 0.02817 -0.87320 D130 1.23409 -0.00007 0.00000 0.02760 0.02764 1.26172 D131 -0.80914 -0.00005 0.00000 0.02676 0.02675 -0.78239 D132 -2.97806 -0.00026 0.00000 0.02988 0.02986 -2.94820 D133 0.49365 0.00010 0.00000 -0.03318 -0.03327 0.46038 D134 -2.94572 -0.00002 0.00000 -0.01141 -0.01146 -2.95718 D135 2.57233 0.00019 0.00000 -0.03503 -0.03507 2.53726 D136 -0.86704 0.00007 0.00000 -0.01326 -0.01326 -0.88030 D137 -1.59188 0.00023 0.00000 -0.04071 -0.04071 -1.63259 D138 1.25193 0.00010 0.00000 -0.01894 -0.01890 1.23303 D139 -2.13663 -0.00014 0.00000 -0.01874 -0.01879 -2.15542 D140 2.09019 -0.00033 0.00000 -0.02445 -0.02441 2.06579 D141 0.01018 -0.00010 0.00000 -0.01777 -0.01777 -0.00759 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.562980 0.001800 NO RMS Displacement 0.056036 0.001200 NO Predicted change in Energy=-1.190883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.693868 -0.818754 -2.121490 2 6 0 -4.969038 -3.549792 1.405735 3 6 0 -3.798565 -6.698602 0.618161 4 6 0 -5.202995 -2.859438 -0.932034 5 6 0 -6.073344 -4.093738 -1.173371 6 6 0 -5.667756 -5.166661 -0.148580 7 6 0 -4.212659 -5.611737 -0.379158 8 6 0 -3.368356 -4.340261 -0.149207 9 6 0 -3.741628 -3.252971 -1.158753 10 6 0 -2.825078 -2.044580 -1.069087 11 6 0 -5.422297 -2.364469 0.527477 12 7 0 -3.398227 -0.960022 -1.860644 13 7 0 -5.551219 -1.807991 -1.876606 14 7 0 -5.128719 0.299566 -2.703013 15 8 0 -5.777986 -4.685248 1.185508 16 8 0 -3.606016 -3.886276 1.170970 17 8 0 -5.072245 -3.195339 2.717593 18 8 0 -7.429655 -3.717222 -1.075116 19 8 0 -4.004560 -6.178878 -1.655749 20 8 0 -1.569604 -2.347214 -1.628213 21 8 0 -4.803313 -1.226404 0.867514 22 8 0 -4.665360 -7.815807 0.624358 23 1 0 -3.708519 -6.266909 1.610837 24 1 0 -2.818092 -7.063115 0.312950 25 1 0 -5.889117 -4.473577 -2.185344 26 1 0 -6.336050 -6.024205 -0.226312 27 1 0 -2.305457 -4.572706 -0.220250 28 1 0 -3.612908 -3.642871 -2.172250 29 1 0 -2.741962 -1.710053 -0.035056 30 1 0 -6.520283 -2.331867 0.668439 31 1 0 -2.800935 -0.165051 -2.011899 32 1 0 -6.531732 -1.585557 -1.932088 33 1 0 -6.095967 0.422462 -2.937331 34 1 0 -4.497694 1.041885 -2.942407 35 1 0 -7.975387 -4.429848 -1.407918 36 1 0 -4.314547 -5.601061 -2.351383 37 1 0 -0.894802 -2.184929 -0.969129 38 1 0 -5.382131 -7.640461 1.231370 39 1 0 -4.949903 -2.233304 2.681259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.469407 0.000000 3 C 6.548272 3.450403 0.000000 4 C 2.416280 2.448773 4.372036 0.000000 5 C 3.677963 2.857824 3.894807 1.529460 0.000000 6 C 4.872898 2.349121 2.535470 2.480540 1.538136 7 C 5.122497 2.830118 1.532120 2.976842 2.529278 8 C 4.248281 2.367460 2.517083 2.484261 2.902869 9 C 2.785505 2.858538 3.877246 1.530315 2.478710 10 C 2.470340 3.603744 5.045235 2.517393 3.842026 11 C 3.152281 1.543298 4.629193 1.556683 2.511398 12 N 1.329166 4.454614 6.263868 2.779800 4.177173 13 N 1.331769 3.761192 5.763136 1.455685 2.447815 14 N 1.333380 5.632483 7.859634 3.622318 4.746919 15 O 5.202050 1.411438 2.879858 2.854502 2.449782 16 O 4.629623 1.423434 2.872603 2.833261 3.409793 17 O 5.404448 1.362814 4.278168 3.667384 4.116907 18 O 4.120746 3.498183 4.994059 2.390456 1.411027 19 O 5.424297 4.149095 2.341626 3.602595 2.976636 20 O 3.512910 4.712450 5.380431 3.734778 4.851897 21 O 3.018659 2.390665 5.569258 2.462706 3.741630 22 O 7.516599 4.347604 1.414044 5.222739 4.366697 23 H 6.677093 3.002282 1.086219 4.506718 4.250516 24 H 6.959675 4.261946 1.089657 4.990856 4.650055 25 H 3.845833 3.820441 4.144970 2.155688 1.096497 26 H 5.777991 3.264203 2.758038 3.434764 2.166249 27 H 4.838530 3.284028 2.729787 3.440588 3.915970 28 H 3.024349 3.827496 4.142264 2.163395 2.693471 29 H 2.992918 3.228062 5.140887 2.860478 4.251567 30 H 3.661831 2.105542 5.145741 2.138947 2.587703 31 H 2.005625 5.276112 7.113351 3.767721 5.181349 32 H 2.000402 4.176278 6.333814 2.094857 2.660216 33 H 2.042570 5.992578 8.284270 3.948352 4.848519 34 H 2.043126 6.341293 8.548775 4.445152 5.655687 35 H 4.931283 4.210615 5.167019 3.221616 1.945700 36 H 4.802832 4.330358 3.207651 3.212535 2.598673 37 H 4.198484 4.909401 5.596835 4.360832 5.522912 38 H 7.632239 4.115170 1.941856 5.250770 4.340484 39 H 5.013273 1.833159 5.051816 3.675866 4.425100 6 7 8 9 10 6 C 0.000000 7 C 1.539015 0.000000 8 C 2.443395 1.543495 0.000000 9 C 2.897004 2.528521 1.529940 0.000000 10 C 4.321521 3.889215 2.532090 1.519313 0.000000 11 C 2.893023 3.581893 2.929219 2.541153 3.065435 12 N 5.077178 4.949399 3.788921 2.422435 1.459907 13 N 3.778931 4.301463 3.763136 2.424438 2.853052 14 N 6.057667 6.417396 5.581111 4.114520 3.670354 15 O 1.422568 2.399335 2.776112 3.419610 4.558069 16 O 2.762494 2.397526 1.416140 2.418073 3.003259 17 O 3.529262 4.020912 3.525993 4.098772 4.551149 18 O 2.462444 3.797711 4.211844 3.718073 4.898969 19 O 2.462186 1.412316 2.460679 2.979442 4.339099 20 O 5.189744 4.382121 3.065159 2.399682 1.407276 21 O 4.159968 4.597196 3.576161 3.056126 2.886736 22 O 2.936019 2.463718 3.789465 4.985202 6.289790 23 H 2.853892 2.154875 2.631623 4.093354 5.078437 24 H 3.454002 2.128457 2.816081 4.187604 5.205359 25 H 2.162816 2.714448 3.243126 2.674973 4.066251 26 H 1.089973 2.168474 3.413037 3.908991 5.373510 27 H 3.415109 2.177672 1.090335 2.164503 2.716974 28 H 3.261836 2.729709 2.153802 1.093511 2.095753 29 H 4.530043 4.183837 2.706176 2.154674 1.089970 30 H 3.070893 4.144893 3.825812 3.450795 4.093418 31 H 6.058607 5.858771 4.606947 3.338863 2.102880 32 H 4.092880 4.898962 4.557852 3.341108 3.833374 33 H 6.260894 6.819286 6.156056 4.713285 4.502815 34 H 6.908007 7.135978 6.168052 4.711565 3.979100 35 H 2.730200 4.075946 4.776727 4.401345 5.685947 36 H 2.621492 1.974884 2.708224 2.695205 4.063417 37 H 5.687276 4.806168 3.381744 3.046487 1.937951 38 H 2.847021 2.842039 4.105192 5.258708 6.568448 39 H 4.138585 4.617737 3.866794 4.152752 4.314579 11 12 13 14 15 11 C 0.000000 12 N 3.431101 0.000000 13 N 2.471013 2.314018 0.000000 14 N 4.197540 2.300163 2.302878 0.000000 15 O 2.438347 5.368389 4.207918 6.355353 0.000000 16 O 2.455373 4.218628 4.170229 5.903189 2.314308 17 O 2.368436 5.362764 4.822947 6.449847 2.250596 18 O 2.903056 4.946880 2.795724 4.907029 2.962348 19 O 4.618027 5.257955 4.641723 6.658133 3.667248 20 O 4.414809 2.306987 4.025633 4.563764 5.576191 21 O 1.339387 3.080271 2.903067 3.896554 3.607591 22 O 5.504492 7.401530 6.567604 8.783244 3.369455 23 H 4.397697 6.349056 5.953130 7.984038 2.639176 24 H 5.376353 6.504522 6.315098 8.285173 3.895713 25 H 3.467803 4.319148 2.704597 4.860975 3.379319 26 H 3.846662 6.078470 4.595203 6.897954 2.024223 27 H 3.892312 4.115400 4.574072 6.154181 3.747969 28 H 3.492381 2.709404 2.685375 4.257018 4.129001 29 H 2.815829 2.079904 3.360479 4.105261 4.422556 30 H 1.107478 4.245639 2.773226 4.497508 2.521264 31 H 4.261151 1.005790 3.206496 2.472263 6.286368 32 H 2.808383 3.196131 1.006957 2.473147 4.460451 33 H 4.497301 3.216880 2.529191 1.002784 6.571729 34 H 4.949569 2.527187 3.219882 1.003265 7.174879 35 H 3.811800 5.761515 3.601444 5.669933 3.408762 36 H 4.471071 4.756018 4.017730 5.966901 3.935729 37 H 4.771820 2.926146 4.758972 5.206258 5.894025 38 H 5.322891 7.623955 6.611038 8.864966 2.981961 39 H 2.208877 4.965665 4.616991 5.952965 2.989151 16 17 18 19 20 16 O 0.000000 17 O 2.240372 0.000000 18 O 4.437758 4.496041 0.000000 19 O 3.661312 5.400701 4.257718 0.000000 20 O 3.788286 5.645693 6.043429 4.539980 0.000000 21 O 2.932665 2.715111 4.107999 5.615324 4.235769 22 O 4.106362 5.088803 5.227613 2.883588 6.675574 23 H 2.423098 3.538248 5.249962 3.281154 5.516376 24 H 3.383686 5.081654 5.864149 2.462794 5.250386 25 H 4.101502 5.132248 2.044000 2.596166 4.846649 26 H 3.738479 4.273905 2.690467 2.739171 6.180986 27 H 2.024384 4.264174 5.264983 2.743610 2.734346 28 H 3.352076 5.122550 3.972000 2.617536 2.479878 29 H 2.633825 3.900433 5.204316 4.918454 2.078111 30 H 3.340910 2.653570 2.405441 5.150748 5.457478 31 H 4.962492 6.058844 5.909359 6.143425 2.534803 32 H 4.845833 5.132352 2.466711 5.249911 5.029432 33 H 6.453156 6.790778 4.731126 7.042310 5.465607 34 H 6.480875 7.093644 5.893409 7.351061 4.667635 35 H 5.102699 5.193466 0.957297 4.346032 6.739433 36 H 3.981140 5.661813 3.857668 0.955967 4.318009 37 H 3.850362 5.662498 6.712931 5.108196 0.957123 38 H 4.153570 4.697233 4.990395 3.517013 7.122572 39 H 2.611383 0.970464 4.739360 5.938928 5.478225 21 22 23 24 25 21 O 0.000000 22 O 6.595331 0.000000 23 H 5.211314 2.070694 0.000000 24 H 6.189979 2.018891 1.763892 0.000000 25 H 4.587270 4.534590 4.730966 4.730578 0.000000 26 H 5.154089 2.593200 3.215267 3.707582 2.538109 27 H 4.315118 4.098806 2.862130 2.597929 4.088280 28 H 4.061593 5.132452 4.605047 4.301862 2.423091 29 H 2.301677 6.435411 4.940458 5.364902 4.708013 30 H 2.051747 5.789325 4.927341 6.018081 3.623447 31 H 3.664288 8.304216 7.154061 7.279320 5.303805 32 H 3.309712 6.988189 6.514439 6.988202 2.969471 33 H 4.343565 9.088528 8.434063 8.794467 4.957769 34 H 4.444551 9.550322 8.647156 8.894349 5.738426 35 H 5.049921 5.152781 5.540202 6.040958 2.226842 36 H 5.453239 3.726018 4.063227 3.387573 1.943723 37 H 4.423628 6.961544 5.588898 5.398098 5.626745 38 H 6.450392 0.955495 2.198094 2.784083 4.686163 39 H 2.079665 5.956186 4.353942 5.786241 5.439189 26 27 28 29 30 26 H 0.000000 27 H 4.283989 0.000000 28 H 4.107666 2.526722 0.000000 29 H 5.618358 2.901657 3.010304 0.000000 30 H 3.803667 4.855500 4.270957 3.893233 0.000000 31 H 7.072131 4.783610 3.574947 2.509664 5.070784 32 H 4.759156 5.451133 3.579072 4.239880 2.705522 33 H 6.997627 6.833900 4.824714 4.921399 4.557186 34 H 7.790145 6.613597 4.829382 4.371321 5.339595 35 H 2.574023 5.794745 4.498306 6.055639 3.290913 36 H 2.963351 3.104139 2.087796 4.793572 4.967114 37 H 6.700671 2.872672 3.310769 2.123676 5.860824 38 H 2.376359 4.580856 5.540352 6.613930 5.458338 39 H 4.974566 4.569973 5.227905 3.539373 2.554849 31 32 33 34 35 31 H 0.000000 32 H 3.992875 0.000000 33 H 3.472583 2.287476 0.000000 34 H 2.280687 3.472968 1.714114 0.000000 35 H 6.732625 3.232474 5.423674 6.662497 0.000000 36 H 5.653005 4.606082 6.308694 6.671700 3.957729 37 H 2.966584 5.749914 6.142021 5.223695 7.440892 38 H 8.547697 6.927548 9.104854 9.673975 4.898863 39 H 5.560707 4.919830 6.319423 6.523571 5.540734 36 37 38 39 36 H 0.000000 37 H 5.027448 0.000000 38 H 4.258522 7.398726 0.000000 39 H 6.088757 5.456328 5.614834 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.111108 0.062205 0.609679 2 6 0 0.793640 0.946111 -1.377092 3 6 0 3.304292 -1.044212 -0.096264 4 6 0 -0.740467 0.511692 0.481478 5 6 0 0.352274 0.974601 1.446300 6 6 0 1.713305 0.728042 0.773496 7 6 0 1.941735 -0.777670 0.551645 8 6 0 0.812015 -1.212857 -0.405811 9 6 0 -0.558243 -0.987844 0.236434 10 6 0 -1.689397 -1.549861 -0.607923 11 6 0 -0.610313 1.309218 -0.849039 12 7 0 -2.959487 -1.068103 -0.073035 13 7 0 -2.053942 0.728320 1.070440 14 7 0 -4.338573 0.495068 0.899267 15 8 0 1.800085 1.380170 -0.487812 16 8 0 0.926419 -0.454101 -1.596044 17 8 0 0.987862 1.558095 -2.579180 18 8 0 0.128909 2.330685 1.765896 19 8 0 1.950113 -1.517853 1.754432 20 8 0 -1.707958 -2.954180 -0.518651 21 8 0 -1.560523 1.090663 -1.767349 22 8 0 4.386151 -0.476621 0.615734 23 1 0 3.290750 -0.701797 -1.127012 24 1 0 3.458909 -2.122843 -0.095670 25 1 0 0.293686 0.384536 2.368632 26 1 0 2.511625 1.138503 1.391758 27 1 0 0.931892 -2.260653 -0.682548 28 1 0 -0.604754 -1.529538 1.185208 29 1 0 -1.597112 -1.207111 -1.638477 30 1 0 -0.517168 2.371706 -0.550793 31 1 0 -3.785557 -1.503805 -0.446379 32 1 0 -2.219230 1.655578 1.426579 33 1 0 -4.483260 1.329079 1.436917 34 1 0 -5.152872 -0.012300 0.605948 35 1 0 0.686783 2.572135 2.505420 36 1 0 1.166559 -1.349679 2.275616 37 1 0 -1.640832 -3.317099 -1.401752 38 1 0 4.506998 0.423099 0.317622 39 1 0 0.082741 1.631782 -2.921420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921609 0.2580593 0.2444496 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.0251131061 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.9858493368 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53620 LenP2D= 111459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.24D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999941 0.010797 -0.001188 -0.000117 Ang= 1.24 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17453232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2380 1963. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2227 125. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57344124 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53620 LenP2D= 111459. 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 -0.000452483 -0.000691352 0.001661781 2 6 0.000069708 -0.000297759 0.001520885 3 6 -0.000046038 -0.000759898 -0.000573836 4 6 0.000249601 0.000076466 -0.002479740 5 6 -0.000388432 -0.000126133 -0.000345563 6 6 -0.000587602 -0.000217968 0.000596193 7 6 0.001144559 -0.001690764 0.001495879 8 6 -0.000008613 0.000220480 0.000982857 9 6 -0.000359224 0.000273356 -0.000210854 10 6 0.002887637 0.000634742 -0.000813801 11 6 -0.000127303 0.000803612 0.001166572 12 7 -0.000750316 -0.000486756 -0.001613312 13 7 0.002458622 0.001111479 0.001470878 14 7 0.000562388 0.001897168 -0.001037212 15 8 -0.000101641 0.000005833 0.000364901 16 8 -0.000047545 0.000223718 -0.000627643 17 8 -0.000583662 -0.004426528 -0.000868929 18 8 0.000077549 -0.000005591 -0.000219557 19 8 -0.000033604 -0.000099747 -0.000795345 20 8 -0.001433797 0.000458122 0.002648392 21 8 -0.000105294 0.000289632 0.000235972 22 8 0.000882124 0.001275616 -0.001175731 23 1 0.000017212 0.000492244 0.001033361 24 1 0.000646027 0.000148686 -0.000771374 25 1 -0.000120063 0.000240112 0.000226891 26 1 -0.000579219 0.000929803 -0.000532129 27 1 -0.000185772 0.000021302 -0.000009994 28 1 -0.000440143 -0.000004960 -0.000260366 29 1 -0.000725843 -0.000448175 -0.000777263 30 1 -0.000423742 -0.000193915 -0.000429774 31 1 0.000197382 -0.000431846 0.000146010 32 1 -0.001102832 -0.000984186 -0.000260004 33 1 0.000183140 -0.000681872 0.000448389 34 1 -0.000228153 -0.000871755 0.000259227 35 1 -0.000119930 0.000026765 0.000110272 36 1 0.000125040 -0.000141685 -0.000089632 37 1 -0.000333044 -0.000050678 -0.001081335 38 1 -0.000809427 0.000212726 0.001218505 39 1 0.000592733 0.003269708 -0.000613572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004426528 RMS 0.000974715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337222 RMS 0.000462706 Search for a local minimum. Step number 27 out of a maximum of 234 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 26 27 DE= -5.00D-04 DEPred=-1.19D-03 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00135 0.00389 0.00574 0.00765 Eigenvalues --- 0.00815 0.00847 0.00919 0.01140 0.01276 Eigenvalues --- 0.01408 0.01638 0.01717 0.01996 0.02110 Eigenvalues --- 0.02762 0.02995 0.03217 0.03443 0.03673 Eigenvalues --- 0.04347 0.04385 0.04666 0.04798 0.04854 Eigenvalues --- 0.05037 0.05130 0.05367 0.05552 0.05937 Eigenvalues --- 0.05954 0.05989 0.06067 0.06269 0.06296 Eigenvalues --- 0.06635 0.06705 0.06891 0.07206 0.07398 Eigenvalues --- 0.07728 0.07857 0.08531 0.08794 0.09236 Eigenvalues --- 0.10054 0.10377 0.10979 0.11489 0.11947 Eigenvalues --- 0.12492 0.12800 0.13416 0.13665 0.14141 Eigenvalues --- 0.15183 0.15623 0.15881 0.15982 0.16050 Eigenvalues --- 0.16209 0.16237 0.16458 0.16995 0.18614 Eigenvalues --- 0.19106 0.20844 0.22191 0.23186 0.23919 Eigenvalues --- 0.25079 0.25475 0.26020 0.26450 0.27066 Eigenvalues --- 0.28470 0.29044 0.30541 0.31044 0.32076 Eigenvalues --- 0.33086 0.34606 0.35309 0.36524 0.37047 Eigenvalues --- 0.37148 0.37178 0.37233 0.37244 0.37292 Eigenvalues --- 0.37362 0.37420 0.37824 0.39192 0.39825 Eigenvalues --- 0.40863 0.41582 0.45378 0.47356 0.47698 Eigenvalues --- 0.48018 0.48111 0.50015 0.53399 0.55395 Eigenvalues --- 0.55480 0.55536 0.55721 0.56317 0.59758 Eigenvalues --- 0.66448 Eigenvalue 1 is 9.47D-05 Eigenvector: D141 D140 D139 D40 D41 1 0.43958 0.43258 0.41415 0.28681 0.28534 D42 D135 D137 D133 D111 1 0.27616 0.12354 0.11718 0.10483 -0.09120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 RFO step: Lambda=-5.59845609D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68104 0.31896 Iteration 1 RMS(Cart)= 0.03268309 RMS(Int)= 0.00139368 Iteration 2 RMS(Cart)= 0.00146824 RMS(Int)= 0.00010690 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00010687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51176 -0.00069 0.00065 0.00219 0.00299 2.51475 R2 2.51668 -0.00067 -0.00220 -0.00443 -0.00649 2.51019 R3 2.51972 0.00026 0.00065 0.00153 0.00217 2.52190 R4 2.91641 0.00077 0.00115 0.00460 0.00577 2.92218 R5 2.66723 -0.00055 -0.00144 -0.00363 -0.00509 2.66214 R6 2.68990 0.00023 0.00119 0.00095 0.00213 2.69203 R7 2.57534 -0.00173 -0.00066 -0.00288 -0.00354 2.57180 R8 2.89529 -0.00096 -0.00344 -0.00205 -0.00549 2.88980 R9 2.67216 -0.00122 0.00124 -0.00704 -0.00580 2.66636 R10 2.05266 0.00114 0.00000 0.00187 0.00188 2.05453 R11 2.05915 0.00075 0.00243 0.00306 0.00549 2.06464 R12 2.89026 0.00028 0.00063 0.00139 0.00202 2.89228 R13 2.89188 -0.00041 -0.00095 -0.00451 -0.00575 2.88612 R14 2.94170 0.00126 0.00153 0.00771 0.00925 2.95096 R15 2.75085 -0.00137 -0.00098 -0.00288 -0.00383 2.74701 R16 2.90666 0.00039 0.00011 0.00156 0.00167 2.90833 R17 2.66645 0.00004 0.00012 -0.00165 -0.00153 2.66493 R18 2.07208 -0.00031 -0.00017 0.00020 0.00003 2.07211 R19 2.90832 0.00137 0.00187 0.00572 0.00770 2.91602 R20 2.68826 -0.00033 0.00014 -0.00011 0.00002 2.68828 R21 2.05975 -0.00034 -0.00075 -0.00091 -0.00166 2.05809 R22 2.91678 -0.00009 -0.00023 -0.00167 -0.00188 2.91490 R23 2.66889 0.00091 0.00094 0.00286 0.00380 2.67269 R24 2.89117 0.00035 0.00029 -0.00135 -0.00109 2.89008 R25 2.67612 -0.00024 -0.00053 -0.00025 -0.00078 2.67534 R26 2.06043 -0.00018 -0.00012 0.00013 0.00001 2.06044 R27 2.87109 0.00004 0.00038 0.00316 0.00345 2.87454 R28 2.06644 0.00019 0.00027 0.00150 0.00177 2.06820 R29 2.75882 -0.00040 0.00035 -0.00134 -0.00100 2.75783 R30 2.65937 -0.00229 -0.00226 -0.01210 -0.01436 2.64500 R31 2.05975 -0.00093 -0.00026 -0.00180 -0.00206 2.05768 R32 2.53107 0.00026 0.00019 -0.00208 -0.00188 2.52919 R33 2.09283 0.00036 0.00014 0.00157 0.00171 2.09454 R34 1.90067 -0.00025 -0.00010 0.00052 0.00042 1.90109 R35 1.90287 0.00087 0.00025 0.00364 0.00389 1.90676 R36 1.89499 -0.00036 -0.00028 -0.00070 -0.00098 1.89401 R37 1.89590 -0.00085 -0.00053 -0.00232 -0.00285 1.89304 R38 1.83391 0.00334 0.00239 0.01036 0.01275 1.84666 R39 1.80903 0.00001 0.00003 0.00004 0.00007 1.80909 R40 1.80652 -0.00006 -0.00006 -0.00004 -0.00010 1.80642 R41 1.80870 -0.00099 -0.00050 -0.00296 -0.00346 1.80524 R42 1.80562 0.00142 -0.00061 0.00121 0.00060 1.80622 A1 2.10889 0.00001 -0.00042 -0.00033 -0.00110 2.10779 A2 2.08591 -0.00042 -0.00046 -0.00267 -0.00297 2.08294 A3 2.08660 0.00040 0.00080 0.00274 0.00370 2.09030 A4 1.93986 0.00006 0.00113 0.00321 0.00437 1.94424 A5 1.94865 -0.00023 -0.00108 -0.00500 -0.00613 1.94253 A6 1.90265 0.00022 -0.00102 0.00055 -0.00046 1.90220 A7 1.91019 0.00029 0.00065 0.00464 0.00532 1.91550 A8 1.89233 -0.00040 0.00044 -0.00390 -0.00347 1.88886 A9 1.86791 0.00006 -0.00015 0.00033 0.00019 1.86810 A10 1.97975 -0.00071 -0.01244 -0.00195 -0.01437 1.96538 A11 1.91278 0.00037 -0.00222 0.00239 0.00018 1.91296 A12 1.87357 -0.00066 -0.00071 0.00121 0.00043 1.87401 A13 1.93993 -0.00003 0.00163 -0.00525 -0.00349 1.93644 A14 1.86345 0.00085 0.01354 0.00455 0.01812 1.88157 A15 1.89055 0.00019 0.00075 -0.00064 0.00018 1.89073 A16 1.88863 0.00019 -0.00048 -0.00086 -0.00130 1.88733 A17 1.90115 -0.00032 -0.00058 -0.00476 -0.00534 1.89581 A18 1.92239 0.00015 -0.00018 0.00032 0.00022 1.92261 A19 1.93393 0.00013 0.00092 0.00447 0.00538 1.93931 A20 1.89447 -0.00017 0.00000 0.00104 0.00087 1.89534 A21 1.92305 0.00002 0.00031 -0.00019 0.00017 1.92322 A22 1.88362 -0.00009 0.00065 0.00149 0.00211 1.88573 A23 1.89722 -0.00001 -0.00069 -0.00008 -0.00076 1.89647 A24 1.90665 -0.00001 -0.00008 -0.00319 -0.00329 1.90337 A25 1.97491 0.00004 0.00116 0.00226 0.00347 1.97837 A26 1.90599 0.00013 -0.00099 0.00118 0.00016 1.90615 A27 1.89463 -0.00006 -0.00007 -0.00185 -0.00193 1.89270 A28 1.92967 -0.00012 -0.00055 0.00258 0.00199 1.93166 A29 1.94800 0.00034 -0.00030 0.00018 -0.00012 1.94789 A30 1.91730 -0.00047 0.00127 -0.00492 -0.00365 1.91365 A31 1.88771 -0.00022 -0.00017 -0.00224 -0.00239 1.88532 A32 1.91929 0.00061 -0.00036 0.00409 0.00376 1.92305 A33 1.86045 -0.00012 0.00011 0.00036 0.00046 1.86091 A34 1.94246 0.00078 -0.00005 0.00401 0.00397 1.94642 A35 1.91723 -0.00048 0.00117 -0.00426 -0.00308 1.91415 A36 1.83765 -0.00003 -0.00150 -0.00137 -0.00289 1.83475 A37 1.83033 -0.00019 0.00026 -0.00103 -0.00081 1.82952 A38 1.97237 -0.00027 0.00029 0.00143 0.00174 1.97411 A39 1.96585 0.00020 -0.00009 0.00120 0.00112 1.96698 A40 1.93228 0.00011 -0.00073 0.00291 0.00215 1.93443 A41 1.88722 -0.00019 -0.00018 -0.00381 -0.00400 1.88322 A42 1.92615 -0.00013 0.00004 -0.00101 -0.00092 1.92523 A43 1.92450 0.00026 0.00074 0.00222 0.00292 1.92742 A44 1.92447 -0.00018 -0.00024 0.00052 0.00031 1.92479 A45 1.86783 0.00014 0.00042 -0.00103 -0.00063 1.86720 A46 1.89440 0.00004 0.00021 0.00006 0.00034 1.89474 A47 1.94208 0.00016 -0.00050 -0.00540 -0.00630 1.93578 A48 1.91921 -0.00008 -0.00033 0.00016 -0.00012 1.91909 A49 1.95963 -0.00012 0.00059 0.00094 0.00178 1.96141 A50 1.90653 0.00012 0.00035 -0.00152 -0.00122 1.90531 A51 1.84136 -0.00013 -0.00033 0.00588 0.00562 1.84699 A52 1.89867 -0.00031 -0.00223 -0.00874 -0.01147 1.88720 A53 1.92165 -0.00001 0.00141 0.01718 0.01874 1.94039 A54 1.92420 -0.00007 -0.00150 -0.00436 -0.00585 1.91836 A55 1.86982 0.00026 0.00019 -0.01210 -0.01157 1.85825 A56 1.89263 0.00011 0.00124 0.00297 0.00426 1.89688 A57 1.95508 0.00003 0.00083 0.00417 0.00489 1.95997 A58 1.82138 -0.00026 -0.00073 -0.00231 -0.00306 1.81832 A59 1.95239 0.00003 -0.00087 -0.00137 -0.00224 1.95014 A60 1.81456 0.00022 0.00016 -0.00012 0.00004 1.81460 A61 2.02984 0.00021 0.00148 0.00400 0.00550 2.03534 A62 1.84249 -0.00021 -0.00098 -0.00591 -0.00690 1.83559 A63 1.98324 -0.00002 0.00071 0.00465 0.00537 1.98861 A64 2.17493 -0.00006 -0.00130 -0.00744 -0.00939 2.16555 A65 2.05483 0.00035 0.00040 0.00653 0.00689 2.06172 A66 2.02147 -0.00037 -0.00084 -0.00692 -0.00774 2.01373 A67 2.09652 0.00048 0.00324 0.01157 0.01430 2.11082 A68 2.04053 0.00066 0.00429 0.01553 0.02006 2.06059 A69 2.01334 -0.00092 -0.00057 -0.01522 -0.01593 1.99741 A70 2.11679 -0.00070 -0.00204 -0.00839 -0.01044 2.10635 A71 2.11707 -0.00001 -0.00003 -0.00075 -0.00079 2.11628 A72 2.04907 0.00071 0.00187 0.00900 0.01086 2.05993 A73 1.95428 0.00007 0.00002 -0.00304 -0.00304 1.95124 A74 1.97168 0.00010 0.00016 0.00094 0.00111 1.97279 A75 1.78467 -0.00093 -0.00221 -0.00573 -0.00794 1.77672 A76 1.90194 0.00024 0.00027 0.00190 0.00217 1.90411 A77 1.94684 0.00035 0.00006 0.00310 0.00316 1.95000 A78 1.89539 0.00087 0.00208 0.00505 0.00713 1.90253 A79 1.89403 -0.00022 0.00294 -0.00996 -0.00702 1.88701 D1 -0.21839 -0.00038 -0.00370 -0.02011 -0.02388 -0.24227 D2 -3.07920 0.00000 0.00358 0.01449 0.01813 -3.06107 D3 2.98770 -0.00014 -0.00217 -0.01556 -0.01775 2.96995 D4 0.12689 0.00024 0.00511 0.01905 0.02426 0.15115 D5 0.36240 0.00010 -0.00668 -0.03085 -0.03758 0.32482 D6 2.94874 0.00024 0.00720 -0.01290 -0.00534 2.94340 D7 -2.84372 -0.00016 -0.00826 -0.03560 -0.04399 -2.88770 D8 -0.25738 -0.00003 0.00562 -0.01765 -0.01174 -0.26912 D9 3.10847 -0.00005 -0.00202 -0.01018 -0.01224 3.09623 D10 -0.00809 -0.00004 0.00486 -0.00339 0.00143 -0.00666 D11 0.03055 0.00020 -0.00046 -0.00558 -0.00600 0.02455 D12 -3.08602 0.00021 0.00642 0.00122 0.00768 -3.07834 D13 -1.09881 -0.00024 -0.00003 -0.00323 -0.00325 -1.10206 D14 2.97564 -0.00033 -0.00083 -0.00576 -0.00658 2.96907 D15 0.82861 -0.00047 -0.00131 -0.01057 -0.01187 0.81674 D16 1.03953 0.00001 0.00085 0.00151 0.00237 1.04190 D17 -1.16919 -0.00009 0.00006 -0.00102 -0.00096 -1.17016 D18 2.96696 -0.00023 -0.00043 -0.00583 -0.00625 2.96071 D19 3.09955 0.00009 -0.00062 -0.00074 -0.00135 3.09820 D20 0.89083 -0.00001 -0.00141 -0.00327 -0.00469 0.88614 D21 -1.25621 -0.00015 -0.00190 -0.00808 -0.00997 -1.26618 D22 1.10821 0.00010 0.00015 0.00177 0.00190 1.11011 D23 -1.05222 0.00015 0.00028 0.00267 0.00295 -1.04927 D24 -3.08401 0.00015 -0.00014 0.00191 0.00177 -3.08224 D25 -1.11202 -0.00026 -0.00129 -0.00632 -0.00760 -1.11962 D26 1.04323 -0.00014 -0.00013 -0.00235 -0.00247 1.04076 D27 3.09044 -0.00043 0.00066 -0.00433 -0.00367 3.08677 D28 -0.49088 -0.00005 0.00163 -0.01189 -0.01024 -0.50111 D29 -2.60497 -0.00000 0.00060 -0.01377 -0.01318 -2.61815 D30 1.61931 -0.00016 -0.00032 -0.01738 -0.01772 1.60159 D31 0.95163 -0.00033 0.01556 -0.02898 -0.01342 0.93821 D32 2.97084 -0.00040 0.01656 -0.03047 -0.01396 2.95688 D33 -1.19134 -0.00043 0.01619 -0.03215 -0.01598 -1.20731 D34 -1.22772 -0.00006 0.02384 -0.02249 0.00140 -1.22633 D35 0.79149 -0.00013 0.02483 -0.02398 0.00086 0.79235 D36 2.91250 -0.00016 0.02447 -0.02567 -0.00116 2.91134 D37 3.00582 -0.00011 0.02452 -0.02370 0.00084 3.00666 D38 -1.25815 -0.00018 0.02552 -0.02518 0.00030 -1.25785 D39 0.86286 -0.00022 0.02515 -0.02687 -0.00172 0.86114 D40 -1.51824 -0.00042 -0.17562 0.08881 -0.08679 -1.60503 D41 0.64641 -0.00049 -0.18642 0.08638 -0.09994 0.54647 D42 2.70488 0.00024 -0.17609 0.08547 -0.09073 2.61414 D43 1.07666 0.00011 0.00009 -0.00067 -0.00060 1.07605 D44 -3.05839 0.00009 0.00148 0.00295 0.00446 -3.05393 D45 -0.99377 0.00001 0.00096 -0.00115 -0.00016 -0.99393 D46 -1.02714 0.00003 -0.00039 -0.00278 -0.00322 -1.03036 D47 1.12099 0.00001 0.00099 0.00083 0.00185 1.12284 D48 -3.09757 -0.00007 0.00047 -0.00326 -0.00277 -3.10034 D49 -3.13813 0.00011 -0.00029 0.00026 -0.00020 -3.13832 D50 -0.98999 0.00009 0.00110 0.00388 0.00487 -0.98512 D51 1.07463 0.00001 0.00057 -0.00022 0.00025 1.07488 D52 -1.07312 -0.00010 -0.00097 -0.00276 -0.00374 -1.07686 D53 3.04527 -0.00008 -0.00153 -0.00039 -0.00203 3.04324 D54 1.01153 0.00003 -0.00062 -0.00447 -0.00508 1.00645 D55 1.01013 -0.00029 -0.00144 -0.00647 -0.00790 1.00223 D56 -1.15467 -0.00027 -0.00199 -0.00410 -0.00619 -1.16086 D57 3.09478 -0.00017 -0.00108 -0.00818 -0.00924 3.08554 D58 3.12399 -0.00029 -0.00048 -0.00325 -0.00376 3.12024 D59 0.95919 -0.00028 -0.00104 -0.00088 -0.00205 0.95715 D60 -1.07454 -0.00017 -0.00013 -0.00496 -0.00510 -1.07964 D61 1.06582 0.00011 -0.00076 -0.00041 -0.00118 1.06464 D62 -3.05784 0.00008 -0.00149 -0.00139 -0.00291 -3.06075 D63 -0.84121 0.00004 -0.00029 0.00278 0.00245 -0.83875 D64 -1.00988 -0.00000 -0.00035 0.00092 0.00053 -1.00935 D65 1.14965 -0.00003 -0.00109 -0.00005 -0.00120 1.14845 D66 -2.91691 -0.00007 0.00011 0.00411 0.00416 -2.91275 D67 -3.10679 0.00011 -0.00116 -0.00315 -0.00417 -3.11095 D68 -0.94726 0.00008 -0.00189 -0.00412 -0.00590 -0.95315 D69 1.26937 0.00004 -0.00069 0.00005 -0.00054 1.26884 D70 -2.79568 0.00004 0.00911 0.03798 0.04718 -2.74850 D71 0.89297 -0.00057 -0.00589 0.01116 0.00553 0.89850 D72 -0.73087 0.00025 0.00842 0.03774 0.04625 -0.68462 D73 2.95778 -0.00035 -0.00658 0.01093 0.00460 2.96238 D74 1.38968 0.00032 0.00975 0.04380 0.05355 1.44324 D75 -1.20485 -0.00029 -0.00525 0.01699 0.01190 -1.19295 D76 -1.11880 0.00017 0.00107 0.00587 0.00699 -1.11181 D77 0.98325 0.00003 0.00028 0.00491 0.00524 0.98849 D78 3.04297 -0.00021 0.00104 0.00232 0.00341 3.04638 D79 3.06437 0.00022 0.00076 0.00355 0.00431 3.06868 D80 -1.11677 0.00008 -0.00003 0.00259 0.00256 -1.11421 D81 0.94296 -0.00016 0.00073 -0.00000 0.00073 0.94368 D82 0.95205 0.00018 0.00079 0.00356 0.00435 0.95640 D83 3.05410 0.00004 -0.00000 0.00260 0.00260 3.05670 D84 -1.16936 -0.00020 0.00076 0.00001 0.00077 -1.16860 D85 2.93003 0.00007 0.01383 0.03288 0.04670 2.97672 D86 -1.26090 -0.00003 0.01490 0.03613 0.05105 -1.20986 D87 0.85783 0.00012 0.01435 0.03781 0.05215 0.90998 D88 -3.12451 -0.00035 0.00093 -0.01183 -0.01090 -3.13541 D89 1.08659 -0.00007 -0.00059 -0.00821 -0.00880 1.07780 D90 -1.06103 -0.00003 -0.00083 -0.00985 -0.01067 -1.07170 D91 1.02097 -0.00055 0.00176 -0.01220 -0.01044 1.01053 D92 -1.05111 -0.00027 0.00024 -0.00859 -0.00834 -1.05945 D93 3.08445 -0.00023 0.00000 -0.01023 -0.01021 3.07424 D94 -1.00428 -0.00062 0.00193 -0.01360 -0.01167 -1.01595 D95 -3.07636 -0.00033 0.00041 -0.00998 -0.00957 -3.08593 D96 1.05920 -0.00029 0.00017 -0.01162 -0.01145 1.04776 D97 -1.02997 0.00001 0.00044 -0.00061 -0.00017 -1.03014 D98 1.09649 -0.00007 -0.00055 0.00122 0.00064 1.09713 D99 -3.12350 0.00047 -0.00100 0.00506 0.00406 -3.11944 D100 3.11668 -0.00055 -0.00120 0.00145 0.00028 3.11696 D101 -1.05652 -0.00029 -0.00086 0.00352 0.00263 -1.05389 D102 0.98105 -0.00030 -0.00043 -0.00049 -0.00094 0.98011 D103 -1.07750 0.00001 -0.00052 0.00341 0.00293 -1.07457 D104 1.03250 0.00028 -0.00017 0.00549 0.00527 1.03777 D105 3.07007 0.00026 0.00025 0.00147 0.00170 3.07177 D106 1.07432 -0.00033 -0.00003 0.00519 0.00520 1.07952 D107 -3.09887 -0.00006 0.00031 0.00726 0.00755 -3.09132 D108 -1.06130 -0.00008 0.00074 0.00325 0.00398 -1.05733 D109 3.04768 0.00046 0.01954 -0.02863 -0.00910 3.03859 D110 0.92404 -0.00033 0.02043 -0.03349 -0.01307 0.91097 D111 -1.14644 -0.00003 0.01996 -0.03402 -0.01406 -1.16050 D112 1.10171 0.00021 0.00157 0.00416 0.00574 1.10745 D113 -3.02718 0.00036 0.00148 -0.00203 -0.00084 -3.02802 D114 -0.99088 0.00021 0.00165 0.00482 0.00640 -0.98448 D115 -0.98603 0.00021 0.00179 0.00561 0.00746 -0.97857 D116 1.16827 0.00036 0.00170 -0.00058 0.00088 1.16915 D117 -3.07861 0.00020 0.00186 0.00627 0.00812 -3.07049 D118 -3.04488 -0.00001 0.00096 0.00520 0.00624 -3.03864 D119 -0.89058 0.00015 0.00087 -0.00099 -0.00034 -0.89092 D120 1.14573 -0.00001 0.00104 0.00586 0.00690 1.15263 D121 -1.06242 -0.00010 0.00045 0.00085 0.00129 -1.06113 D122 1.05241 0.00007 -0.00011 0.00336 0.00317 1.05558 D123 -3.13738 0.00008 0.00028 0.00462 0.00482 -3.13256 D124 -0.81910 -0.00005 -0.00795 -0.04269 -0.05048 -0.86958 D125 -2.86321 -0.00017 -0.00767 -0.03275 -0.04030 -2.90351 D126 1.25416 -0.00015 -0.00866 -0.04695 -0.05558 1.19858 D127 -2.94645 -0.00013 -0.00828 -0.03953 -0.04763 -2.99409 D128 1.29262 -0.00025 -0.00799 -0.02959 -0.03745 1.25517 D129 -0.87320 -0.00023 -0.00898 -0.04379 -0.05273 -0.92593 D130 1.26172 -0.00013 -0.00881 -0.04185 -0.05065 1.21108 D131 -0.78239 -0.00025 -0.00853 -0.03191 -0.04046 -0.82285 D132 -2.94820 -0.00023 -0.00952 -0.04611 -0.05575 -3.00395 D133 0.46038 0.00034 0.01061 0.05511 0.06546 0.52585 D134 -2.95718 0.00007 0.00365 0.02305 0.02663 -2.93055 D135 2.53726 0.00030 0.01119 0.06401 0.07510 2.61236 D136 -0.88030 0.00003 0.00423 0.03195 0.03627 -0.84404 D137 -1.63259 0.00054 0.01299 0.06370 0.07664 -1.55594 D138 1.23303 0.00027 0.00603 0.03164 0.03781 1.27085 D139 -2.15542 -0.00021 0.00599 0.15682 0.16254 -1.99288 D140 2.06579 0.00003 0.00778 0.16492 0.17293 2.23871 D141 -0.00759 -0.00028 0.00567 0.16653 0.17225 0.16467 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.206828 0.001800 NO RMS Displacement 0.032202 0.001200 NO Predicted change in Energy=-3.184157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.691426 -0.818700 -2.140306 2 6 0 -4.972124 -3.569250 1.412478 3 6 0 -3.787695 -6.692554 0.597642 4 6 0 -5.203855 -2.845790 -0.919024 5 6 0 -6.077466 -4.077394 -1.168957 6 6 0 -5.670070 -5.163950 -0.158011 7 6 0 -4.210253 -5.605939 -0.391908 8 6 0 -3.370205 -4.333891 -0.156281 9 6 0 -3.747497 -3.239913 -1.156190 10 6 0 -2.834258 -2.027236 -1.059878 11 6 0 -5.424964 -2.367586 0.550998 12 7 0 -3.391681 -0.971230 -1.898875 13 7 0 -5.554609 -1.785611 -1.849674 14 7 0 -5.117122 0.286800 -2.754819 15 8 0 -5.780074 -4.700090 1.182309 16 8 0 -3.606959 -3.895335 1.168824 17 8 0 -5.073416 -3.234370 2.727677 18 8 0 -7.431869 -3.698159 -1.066540 19 8 0 -3.999330 -6.170012 -1.671619 20 8 0 -1.562335 -2.310277 -1.570948 21 8 0 -4.806743 -1.237146 0.913213 22 8 0 -4.667986 -7.795245 0.600908 23 1 0 -3.697242 -6.264406 1.592899 24 1 0 -2.803587 -7.051587 0.287288 25 1 0 -5.895986 -4.444577 -2.186101 26 1 0 -6.340202 -6.017715 -0.248204 27 1 0 -2.306900 -4.563465 -0.230574 28 1 0 -3.625689 -3.625227 -2.173298 29 1 0 -2.796551 -1.672113 -0.031226 30 1 0 -6.524882 -2.341546 0.685229 31 1 0 -2.782773 -0.188552 -2.068299 32 1 0 -6.539454 -1.568729 -1.883588 33 1 0 -6.086264 0.405159 -2.981290 34 1 0 -4.477601 1.006105 -3.032538 35 1 0 -7.983161 -4.421823 -1.364653 36 1 0 -4.320213 -5.598543 -2.367485 37 1 0 -0.925747 -2.272406 -0.859681 38 1 0 -5.331769 -7.643676 1.271724 39 1 0 -4.938012 -2.267025 2.698562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.501843 0.000000 3 C 6.543336 3.438293 0.000000 4 C 2.421405 2.452141 4.370741 0.000000 5 C 3.672017 2.853734 3.899100 1.530527 0.000000 6 C 4.875288 2.344490 2.539878 2.484022 1.539021 7 C 5.119187 2.825660 1.529214 2.980523 2.535101 8 C 4.247182 2.368929 2.511172 2.481632 2.901821 9 C 2.778805 2.864652 3.872761 1.527271 2.475942 10 C 2.465149 3.613977 5.041985 2.510948 3.838417 11 C 3.190649 1.546353 4.624735 1.561580 2.511463 12 N 1.330748 4.495839 6.254836 2.785328 4.170668 13 N 1.328333 3.763282 5.761026 1.453656 2.447248 14 N 1.334531 5.679482 7.856065 3.631911 4.741667 15 O 5.223994 1.408744 2.877729 2.861129 2.450438 16 O 4.646729 1.424560 2.860655 2.830323 3.406137 17 O 5.447810 1.360938 4.260184 3.669665 4.111273 18 O 4.117558 3.494638 5.001590 2.390051 1.410218 19 O 5.416198 4.149933 2.338244 3.614932 2.991716 20 O 3.512860 4.702394 5.372091 3.737973 4.865255 21 O 3.084214 2.390675 5.558734 2.470329 3.743952 22 O 7.495797 4.313951 1.410975 5.205233 4.352180 23 H 6.676896 2.986928 1.087212 4.501842 4.251628 24 H 6.950254 4.253854 1.092562 4.990511 4.656689 25 H 3.821001 3.817000 4.153013 2.154217 1.096513 26 H 5.773064 3.259522 2.772392 3.435462 2.163715 27 H 4.832836 3.285042 2.722447 3.437545 3.915864 28 H 3.002245 3.830641 4.136768 2.161327 2.687818 29 H 2.960926 3.227465 5.155838 2.821491 4.224241 30 H 3.696521 2.108840 5.141122 2.138458 2.579022 31 H 2.011276 5.323362 7.100644 3.774040 5.175607 32 H 2.010883 4.162050 6.323153 2.084489 2.649062 33 H 2.037317 6.028469 8.274643 3.949716 4.835071 34 H 2.042477 6.398172 8.539528 4.453255 5.645748 35 H 4.941624 4.183979 5.158367 3.225990 1.946433 36 H 4.799615 4.339486 3.205060 3.233653 2.615015 37 H 4.234808 4.818472 5.463720 4.316769 5.467526 38 H 7.657172 4.092689 1.934731 5.275932 4.385357 39 H 5.056984 1.830564 5.032136 3.673223 4.419671 6 7 8 9 10 6 C 0.000000 7 C 1.543090 0.000000 8 C 2.445073 1.542500 0.000000 9 C 2.897338 2.529101 1.529365 0.000000 10 C 4.323676 3.891872 2.534638 1.521141 0.000000 11 C 2.895241 3.584902 2.930637 2.547418 3.069612 12 N 5.079426 4.941815 3.787425 2.413526 1.459378 13 N 3.779977 4.304332 3.759379 2.421067 2.842969 14 N 6.062989 6.413278 5.581658 4.107212 3.665932 15 O 1.422577 2.400637 2.780898 3.425210 4.566113 16 O 2.761576 2.392909 1.415728 2.419715 3.008983 17 O 3.522283 4.012630 3.525207 4.103963 4.562519 18 O 2.465340 3.804413 4.210682 3.713842 4.891836 19 O 2.468712 1.414329 2.462394 2.985727 4.346747 20 O 5.197435 4.388963 3.060179 2.410639 1.399676 21 O 4.160847 4.598423 3.577330 3.068469 2.899660 22 O 2.916135 2.447093 3.773399 4.968475 6.276201 23 H 2.858101 2.153188 2.625542 4.087490 5.073025 24 H 3.460952 2.128360 2.811348 4.183713 5.201913 25 H 2.163720 2.722055 3.242220 2.669820 4.060308 26 H 1.089094 2.174142 3.415347 3.906756 5.373490 27 H 3.417128 2.176128 1.090340 2.164226 2.719983 28 H 3.257076 2.727322 2.153099 1.094447 2.102295 29 H 4.523949 4.195668 2.725762 2.151241 1.088879 30 H 3.067201 4.144152 3.824862 3.451341 4.094496 31 H 6.061375 5.847740 4.602686 3.327677 2.097693 32 H 4.081551 4.893807 4.546851 3.334214 3.823245 33 H 6.257724 6.808643 6.149493 4.699720 4.492651 34 H 6.910461 7.124853 6.165610 4.699192 3.974056 35 H 2.712402 4.072247 4.769408 4.402410 5.686664 36 H 2.625407 1.978649 2.718691 2.712633 4.083153 37 H 5.600176 4.703109 3.274121 2.997709 1.934580 38 H 2.882296 2.859693 4.103853 5.272363 6.574065 39 H 4.133775 4.607492 3.857470 4.150054 4.313833 11 12 13 14 15 11 C 0.000000 12 N 3.476482 0.000000 13 N 2.473606 2.311686 0.000000 14 N 4.250760 2.300527 2.303382 0.000000 15 O 2.442382 5.394675 4.211644 6.388236 0.000000 16 O 2.453745 4.243526 4.166006 5.930078 2.317378 17 O 2.369141 5.418027 4.825203 6.516004 2.244073 18 O 2.900780 4.944900 2.791996 4.907977 2.964728 19 O 4.629352 5.239104 4.655487 6.641777 3.671052 20 O 4.407476 2.290653 4.036238 4.558824 5.575030 21 O 1.338391 3.159264 2.914388 3.984119 3.607183 22 O 5.480418 7.378689 6.550355 8.762538 3.339873 23 H 4.388141 6.348509 5.946488 7.989807 2.637017 24 H 5.374106 6.488136 6.313892 8.273982 3.897444 25 H 3.468064 4.291641 2.701819 4.828664 3.380075 26 H 3.847054 6.073344 4.592665 6.893907 2.023918 27 H 3.892950 4.106596 4.570073 6.147701 3.752045 28 H 3.498691 2.678389 2.685079 4.226877 4.129989 29 H 2.780507 2.081713 3.305528 4.079258 4.420715 30 H 1.108385 4.286293 2.770600 4.552353 2.522808 31 H 4.311621 1.006011 3.206473 2.479205 6.316980 32 H 2.794185 3.204015 1.009013 2.495006 4.447674 33 H 4.538998 3.213541 2.522437 1.002264 6.594914 34 H 5.012088 2.524731 3.217576 1.001756 7.212630 35 H 3.799208 5.768333 3.617005 5.684881 3.379059 36 H 4.491893 4.742762 4.041078 5.951668 3.942011 37 H 4.716145 2.975536 4.758510 5.263906 5.798953 38 H 5.325904 7.637943 6.641514 8.896717 2.978870 39 H 2.204374 5.020622 4.615019 6.024406 2.987958 16 17 18 19 20 16 O 0.000000 17 O 2.239954 0.000000 18 O 4.434598 4.491490 0.000000 19 O 3.660085 5.396801 4.272997 0.000000 20 O 3.768189 5.626706 6.052444 4.565811 0.000000 21 O 2.927591 2.711512 4.106981 5.627294 4.224790 22 O 4.081372 5.048673 5.215893 2.872779 6.666851 23 H 2.408420 3.516062 5.254111 3.279824 5.495716 24 H 3.374083 5.067422 5.873612 2.458514 5.241542 25 H 4.098394 5.127030 2.041934 2.615171 4.869721 26 H 3.739396 4.267039 2.691050 2.743900 6.190538 27 H 2.023577 4.262787 5.264304 2.742612 2.725405 28 H 3.353072 5.125255 3.964497 2.620538 2.519791 29 H 2.653224 3.903371 5.163614 4.936462 2.073954 30 H 3.341018 2.659978 2.394101 5.156578 5.451439 31 H 4.989838 6.125801 5.910580 6.116798 2.497707 32 H 4.830097 5.117362 2.449172 5.260130 5.041761 33 H 6.470290 6.845754 4.723785 7.021639 5.461556 34 H 6.514106 7.177514 5.892618 7.319665 4.651174 35 H 5.083978 5.159828 0.957332 4.361342 6.762262 36 H 3.989377 5.667213 3.871217 0.955914 4.364980 37 H 3.733313 5.567555 6.663721 5.029660 0.955290 38 H 4.127422 4.650648 5.044304 3.551105 7.122820 39 H 2.600614 0.977209 4.737453 5.934046 5.442957 21 22 23 24 25 21 O 0.000000 22 O 6.566997 0.000000 23 H 5.192910 2.066364 0.000000 24 H 6.181596 2.031593 1.767171 0.000000 25 H 4.591276 4.527955 4.735725 4.741000 0.000000 26 H 5.153079 2.583971 3.230442 3.723344 2.535259 27 H 4.315305 4.087847 2.855049 2.589523 4.088980 28 H 4.077299 5.115824 4.599417 4.297706 2.413659 29 H 2.263191 6.433864 4.953603 5.388899 4.683646 30 H 2.055159 5.761771 4.920188 6.015886 3.614248 31 H 3.753054 8.278917 7.152386 7.256064 5.274441 32 H 3.306710 6.960216 6.497193 6.980769 2.962443 33 H 4.416050 9.060369 8.432896 8.778533 4.918179 34 H 4.550765 9.523757 8.652397 8.874118 5.695456 35 H 5.041872 5.121892 5.523706 6.039251 2.243121 36 H 5.479185 3.709151 4.064002 3.385161 1.961529 37 H 4.390563 6.829306 5.443565 5.261405 5.583994 38 H 6.437997 0.955811 2.162688 2.776939 4.744378 39 H 2.065273 5.918976 4.329094 5.767325 5.433174 26 27 28 29 30 26 H 0.000000 27 H 4.287503 0.000000 28 H 4.098606 2.528571 0.000000 29 H 5.611488 2.939287 3.015061 0.000000 30 H 3.797318 4.854585 4.268997 3.855114 0.000000 31 H 7.067333 4.769019 3.540093 2.520080 5.120613 32 H 4.744224 5.442004 3.578148 4.177470 2.682588 33 H 6.984810 6.821822 4.790751 4.882638 4.602189 34 H 7.781764 6.601746 4.786782 4.359662 5.405545 35 H 2.548067 5.790176 4.502892 6.019955 3.264375 36 H 2.957603 3.113070 2.100964 4.816275 4.978721 37 H 6.611926 2.748146 3.293235 2.132274 5.808772 38 H 2.443535 4.571043 5.561189 6.616991 5.466267 39 H 4.971643 4.558094 5.225124 3.520159 2.564609 31 32 33 34 35 31 H 0.000000 32 H 4.006452 0.000000 33 H 3.478377 2.303599 0.000000 34 H 2.286790 3.493006 1.718010 0.000000 35 H 6.742384 3.239403 5.432449 6.673320 0.000000 36 H 5.632160 4.625861 6.288095 6.639913 3.975868 37 H 3.041668 5.749543 6.188822 5.299586 7.394733 38 H 8.557570 6.951221 9.134612 9.699226 4.935655 39 H 5.629215 4.903910 6.381205 6.615955 5.515959 36 37 38 39 36 H 0.000000 37 H 4.985886 0.000000 38 H 4.295306 7.266805 0.000000 39 H 6.094712 5.362778 5.576673 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119585 0.061878 0.611951 2 6 0 0.825088 0.944682 -1.369665 3 6 0 3.289038 -1.070007 -0.068958 4 6 0 -0.746728 0.521136 0.464183 5 6 0 0.337265 0.981225 1.441827 6 6 0 1.707523 0.721740 0.790945 7 6 0 1.928153 -0.789368 0.569581 8 6 0 0.803551 -1.215036 -0.396536 9 6 0 -0.571023 -0.977902 0.230577 10 6 0 -1.701023 -1.530193 -0.624959 11 6 0 -0.588550 1.320396 -0.867994 12 7 0 -2.965764 -1.081330 -0.051604 13 7 0 -2.064567 0.750242 1.033328 14 7 0 -4.348999 0.475993 0.925039 15 8 0 1.820487 1.372233 -0.469144 16 8 0 0.941619 -0.458639 -1.585270 17 8 0 1.045704 1.551751 -2.567559 18 8 0 0.115420 2.338076 1.755605 19 8 0 1.924667 -1.532949 1.772660 20 8 0 -1.724009 -2.929254 -0.590414 21 8 0 -1.519369 1.111483 -1.806729 22 8 0 4.355667 -0.491349 0.650979 23 1 0 3.285440 -0.727478 -1.100797 24 1 0 3.433234 -2.153009 -0.066917 25 1 0 0.259286 0.394467 2.364852 26 1 0 2.495918 1.127958 1.423043 27 1 0 0.917705 -2.263961 -0.671429 28 1 0 -0.628636 -1.513670 1.183177 29 1 0 -1.621187 -1.143233 -1.639625 30 1 0 -0.490219 2.380646 -0.560233 31 1 0 -3.788046 -1.533883 -0.413689 32 1 0 -2.214886 1.687965 1.374191 33 1 0 -4.486335 1.313694 1.457888 34 1 0 -5.158053 -0.054466 0.665114 35 1 0 0.694813 2.592188 2.474087 36 1 0 1.145641 -1.354064 2.296961 37 1 0 -1.516868 -3.265390 -1.460290 38 1 0 4.524217 0.376056 0.286597 39 1 0 0.139550 1.619731 -2.927007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4906311 0.2579592 0.2446877 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.7438893151 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.7045823093 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53627 LenP2D= 111459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.19D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000810 0.003628 0.002071 Ang= -0.49 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17078988. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2028 187. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1630 695. Error on total polarization charges = 0.00894 SCF Done: E(RwB97XD) = -1195.57346528 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53627 LenP2D= 111459. 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 0.001225544 0.001136807 -0.000477045 2 6 0.000141209 0.001306023 0.000763755 3 6 0.000176775 0.000772043 0.000300656 4 6 -0.000062931 0.000129080 -0.000260342 5 6 0.000649812 0.000120442 -0.000973598 6 6 0.000468721 -0.000322948 0.000332166 7 6 0.000682473 -0.000212196 -0.000638497 8 6 -0.000237833 0.000248834 0.000755868 9 6 0.001319703 -0.000549217 0.000365893 10 6 -0.001267618 0.000436247 -0.000347480 11 6 -0.000240509 -0.001534189 0.000018050 12 7 -0.000644160 -0.000163543 0.000484398 13 7 -0.001835580 -0.000603901 0.002164078 14 7 -0.000640215 -0.000960667 0.000798067 15 8 0.000071807 -0.000749841 -0.000892199 16 8 -0.000221542 0.000155326 -0.000366907 17 8 0.000658460 0.002379616 -0.000085521 18 8 -0.000229855 -0.000119048 0.000342421 19 8 -0.000360514 0.000408536 -0.000015393 20 8 0.001113656 -0.001269658 -0.001383128 21 8 -0.000089421 0.000598436 0.000025977 22 8 0.000428271 -0.001479837 0.000154114 23 1 0.000566813 0.000281640 0.000163103 24 1 -0.001268826 -0.000121116 -0.000414923 25 1 0.000161039 -0.000208926 0.000138522 26 1 -0.000253814 0.000070911 -0.000240041 27 1 -0.000102877 -0.000144793 -0.000078036 28 1 -0.000038639 0.000298303 0.000210115 29 1 -0.000376139 -0.000055990 0.000483527 30 1 0.000245372 0.000406114 -0.000057701 31 1 -0.000438001 -0.000080836 -0.000384440 32 1 0.000989856 0.000577325 -0.001706207 33 1 0.000057640 0.000387405 -0.000140370 34 1 0.000137237 0.000342727 -0.000102681 35 1 -0.000068211 0.000016267 -0.000058892 36 1 -0.000105028 0.000202625 0.000080725 37 1 0.000529242 0.000581239 0.000588441 38 1 -0.000818337 -0.000331064 0.000398386 39 1 -0.000323576 -0.001948179 0.000055140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379616 RMS 0.000696765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976806 RMS 0.000375562 Search for a local minimum. Step number 28 out of a maximum of 234 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 27 28 DE= -2.40D-05 DEPred=-3.18D-04 R= 7.55D-02 Trust test= 7.55D-02 RLast= 4.25D-01 DXMaxT set to 1.50D+00 ITU= -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00231 0.00388 0.00452 0.00796 Eigenvalues --- 0.00816 0.00865 0.00922 0.01132 0.01276 Eigenvalues --- 0.01376 0.01640 0.01722 0.02003 0.02149 Eigenvalues --- 0.02689 0.02991 0.03201 0.03455 0.03667 Eigenvalues --- 0.04342 0.04374 0.04687 0.04813 0.05029 Eigenvalues --- 0.05053 0.05115 0.05320 0.05547 0.05917 Eigenvalues --- 0.05945 0.05996 0.06009 0.06272 0.06394 Eigenvalues --- 0.06540 0.06723 0.06901 0.07180 0.07392 Eigenvalues --- 0.07710 0.07798 0.08521 0.08772 0.09290 Eigenvalues --- 0.10081 0.10377 0.10872 0.11447 0.11798 Eigenvalues --- 0.12739 0.12994 0.13549 0.13854 0.13984 Eigenvalues --- 0.15148 0.15604 0.15912 0.15964 0.16032 Eigenvalues --- 0.16131 0.16272 0.16482 0.17043 0.18595 Eigenvalues --- 0.19092 0.20739 0.22829 0.23176 0.24021 Eigenvalues --- 0.25091 0.25467 0.26041 0.26350 0.27163 Eigenvalues --- 0.28472 0.29031 0.30552 0.31179 0.32026 Eigenvalues --- 0.33077 0.34577 0.35385 0.36537 0.37048 Eigenvalues --- 0.37124 0.37178 0.37231 0.37250 0.37291 Eigenvalues --- 0.37333 0.37466 0.37935 0.39535 0.40305 Eigenvalues --- 0.40879 0.41824 0.45353 0.47363 0.47693 Eigenvalues --- 0.48005 0.48105 0.49937 0.53286 0.54957 Eigenvalues --- 0.55428 0.55498 0.55762 0.56358 0.59791 Eigenvalues --- 0.66518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 RFO step: Lambda=-6.58840496D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.02470 0.51981 0.45549 Iteration 1 RMS(Cart)= 0.02896907 RMS(Int)= 0.00188677 Iteration 2 RMS(Cart)= 0.00192658 RMS(Int)= 0.00004325 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00004275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51475 -0.00068 -0.00198 -0.00027 -0.00229 2.51246 R2 2.51019 0.00032 0.00319 -0.00080 0.00235 2.51253 R3 2.52190 -0.00030 -0.00120 0.00026 -0.00094 2.52096 R4 2.92218 -0.00040 -0.00399 0.00036 -0.00365 2.91854 R5 2.66214 0.00104 0.00291 0.00010 0.00301 2.66515 R6 2.69203 -0.00010 -0.00038 -0.00077 -0.00114 2.69089 R7 2.57180 0.00005 0.00251 -0.00212 0.00039 2.57219 R8 2.88980 0.00076 0.00044 -0.00137 -0.00092 2.88887 R9 2.66636 0.00166 0.00743 -0.00354 0.00389 2.67025 R10 2.05453 0.00031 -0.00182 0.00340 0.00157 2.05610 R11 2.06464 -0.00098 -0.00189 0.00062 -0.00126 2.06338 R12 2.89228 -0.00008 -0.00107 -0.00023 -0.00129 2.89098 R13 2.88612 0.00044 0.00425 -0.00123 0.00312 2.88925 R14 2.95096 -0.00019 -0.00684 0.00315 -0.00370 2.94726 R15 2.74701 0.00026 0.00234 -0.00226 0.00005 2.74706 R16 2.90833 -0.00003 -0.00147 0.00190 0.00042 2.90875 R17 2.66493 0.00028 0.00166 -0.00055 0.00111 2.66603 R18 2.07211 -0.00003 -0.00027 -0.00031 -0.00058 2.07153 R19 2.91602 -0.00066 -0.00484 0.00396 -0.00091 2.91510 R20 2.68828 -0.00007 0.00019 -0.00102 -0.00083 2.68745 R21 2.05809 0.00012 0.00055 -0.00022 0.00033 2.05842 R22 2.91490 0.00055 0.00150 0.00099 0.00248 2.91738 R23 2.67269 -0.00037 -0.00237 0.00111 -0.00125 2.67144 R24 2.89008 0.00011 0.00147 -0.00009 0.00140 2.89148 R25 2.67534 -0.00007 0.00000 -0.00100 -0.00099 2.67435 R26 2.06044 -0.00006 -0.00018 -0.00022 -0.00040 2.06005 R27 2.87454 -0.00021 -0.00283 0.00036 -0.00245 2.87209 R28 2.06820 -0.00030 -0.00134 0.00054 -0.00080 2.06740 R29 2.75783 0.00015 0.00147 -0.00011 0.00137 2.75920 R30 2.64500 0.00192 0.01078 -0.00412 0.00667 2.65167 R31 2.05768 0.00043 0.00164 -0.00125 0.00039 2.05808 R32 2.52919 0.00047 0.00211 -0.00027 0.00185 2.53104 R33 2.09454 -0.00024 -0.00147 0.00071 -0.00076 2.09378 R34 1.90109 -0.00026 -0.00056 0.00003 -0.00053 1.90056 R35 1.90676 -0.00078 -0.00343 0.00117 -0.00226 1.90449 R36 1.89401 0.00003 0.00056 -0.00016 0.00040 1.89440 R37 1.89304 0.00036 0.00203 -0.00083 0.00120 1.89424 R38 1.84666 -0.00198 -0.00902 0.00325 -0.00577 1.84089 R39 1.80909 0.00005 -0.00002 -0.00001 -0.00003 1.80907 R40 1.80642 0.00010 0.00001 -0.00011 -0.00010 1.80631 R41 1.80524 0.00081 0.00267 -0.00102 0.00165 1.80688 R42 1.80622 0.00079 -0.00145 0.00308 0.00163 1.80785 A1 2.10779 -0.00001 0.00046 -0.00124 -0.00070 2.10710 A2 2.08294 0.00037 0.00224 -0.00009 0.00211 2.08504 A3 2.09030 -0.00036 -0.00247 0.00131 -0.00120 2.08910 A4 1.94424 -0.00022 -0.00265 -0.00026 -0.00292 1.94131 A5 1.94253 0.00027 0.00444 -0.00205 0.00241 1.94493 A6 1.90220 -0.00023 -0.00101 0.00068 -0.00033 1.90187 A7 1.91550 -0.00031 -0.00425 0.00184 -0.00242 1.91308 A8 1.88886 0.00056 0.00401 -0.00060 0.00341 1.89228 A9 1.86810 -0.00004 -0.00040 0.00044 0.00005 1.86814 A10 1.96538 0.00189 -0.00375 0.00181 -0.00191 1.96347 A11 1.91296 -0.00039 -0.00335 0.00290 -0.00039 1.91257 A12 1.87401 -0.00076 -0.00144 -0.00464 -0.00616 1.86784 A13 1.93644 -0.00027 0.00574 -0.00250 0.00340 1.93984 A14 1.88157 -0.00087 0.00166 -0.00017 0.00149 1.88306 A15 1.89073 0.00034 0.00090 0.00252 0.00348 1.89421 A16 1.88733 -0.00018 0.00058 -0.00124 -0.00068 1.88665 A17 1.89581 0.00022 0.00438 -0.00219 0.00218 1.89799 A18 1.92261 0.00001 -0.00048 0.00150 0.00102 1.92363 A19 1.93931 -0.00008 -0.00393 0.00277 -0.00114 1.93817 A20 1.89534 0.00025 -0.00084 0.00155 0.00074 1.89608 A21 1.92322 -0.00023 0.00027 -0.00234 -0.00209 1.92113 A22 1.88573 0.00011 -0.00114 0.00027 -0.00086 1.88488 A23 1.89647 -0.00005 -0.00024 -0.00004 -0.00029 1.89618 A24 1.90337 0.00013 0.00309 -0.00008 0.00302 1.90638 A25 1.97837 -0.00026 -0.00173 -0.00060 -0.00235 1.97603 A26 1.90615 -0.00008 -0.00157 0.00056 -0.00100 1.90515 A27 1.89270 0.00016 0.00178 -0.00010 0.00167 1.89438 A28 1.93166 0.00009 -0.00273 0.00045 -0.00227 1.92939 A29 1.94789 -0.00013 -0.00032 0.00164 0.00132 1.94920 A30 1.91365 -0.00017 0.00537 -0.00833 -0.00294 1.91071 A31 1.88532 0.00008 0.00209 -0.00074 0.00135 1.88667 A32 1.92305 -0.00004 -0.00417 0.00610 0.00190 1.92495 A33 1.86091 0.00018 -0.00030 0.00116 0.00086 1.86177 A34 1.94642 0.00001 -0.00394 0.00680 0.00286 1.94928 A35 1.91415 0.00004 0.00467 -0.00582 -0.00115 1.91300 A36 1.83475 0.00027 0.00067 0.00216 0.00285 1.83760 A37 1.82952 -0.00002 0.00116 -0.00228 -0.00111 1.82841 A38 1.97411 -0.00032 -0.00128 -0.00274 -0.00403 1.97009 A39 1.96698 0.00002 -0.00122 0.00187 0.00064 1.96761 A40 1.93443 -0.00003 -0.00314 0.00198 -0.00115 1.93327 A41 1.88322 0.00024 0.00364 -0.00019 0.00346 1.88668 A42 1.92523 -0.00002 0.00095 -0.00058 0.00036 1.92558 A43 1.92742 -0.00024 -0.00180 -0.00064 -0.00242 1.92500 A44 1.92479 -0.00001 -0.00065 -0.00045 -0.00111 1.92368 A45 1.86720 0.00006 0.00122 -0.00020 0.00102 1.86822 A46 1.89474 -0.00005 -0.00004 -0.00036 -0.00043 1.89431 A47 1.93578 -0.00015 0.00543 -0.00133 0.00422 1.94000 A48 1.91909 -0.00012 -0.00035 -0.00152 -0.00188 1.91721 A49 1.96141 0.00029 -0.00089 0.00031 -0.00063 1.96078 A50 1.90531 0.00008 0.00168 0.00076 0.00246 1.90778 A51 1.84699 -0.00005 -0.00596 0.00216 -0.00384 1.84315 A52 1.88720 0.00008 0.00800 -0.00109 0.00707 1.89427 A53 1.94039 -0.00015 -0.01626 0.00052 -0.01580 1.92459 A54 1.91836 -0.00014 0.00356 -0.00279 0.00076 1.91912 A55 1.85825 0.00028 0.01155 0.00255 0.01402 1.87226 A56 1.89688 -0.00025 -0.00238 -0.00098 -0.00335 1.89353 A57 1.95997 0.00019 -0.00359 0.00182 -0.00176 1.95820 A58 1.81832 0.00008 0.00193 -0.00001 0.00193 1.82025 A59 1.95014 0.00009 0.00095 0.00028 0.00123 1.95137 A60 1.81460 0.00019 0.00018 0.00093 0.00112 1.81572 A61 2.03534 -0.00015 -0.00325 0.00017 -0.00308 2.03226 A62 1.83559 0.00005 0.00533 -0.00280 0.00254 1.83813 A63 1.98861 -0.00021 -0.00422 0.00132 -0.00291 1.98571 A64 2.16555 0.00036 0.00730 -0.00136 0.00615 2.17169 A65 2.06172 -0.00058 -0.00615 0.00060 -0.00549 2.05623 A66 2.01373 0.00025 0.00636 -0.00229 0.00410 2.01783 A67 2.11082 -0.00028 -0.00933 0.00262 -0.00652 2.10430 A68 2.06059 -0.00105 -0.01343 0.00655 -0.00687 2.05372 A69 1.99741 0.00150 0.01472 -0.00106 0.01387 2.01128 A70 2.10635 0.00045 0.00727 -0.00172 0.00555 2.11190 A71 2.11628 -0.00011 0.00072 -0.00047 0.00025 2.11653 A72 2.05993 -0.00034 -0.00793 0.00248 -0.00546 2.05448 A73 1.95124 0.00013 0.00299 -0.00111 0.00189 1.95313 A74 1.97279 0.00007 -0.00086 0.00173 0.00088 1.97367 A75 1.77672 0.00000 0.00459 -0.00196 0.00263 1.77935 A76 1.90411 0.00010 -0.00172 0.00085 -0.00088 1.90323 A77 1.95000 -0.00040 -0.00300 0.00061 -0.00239 1.94761 A78 1.90253 -0.00022 -0.00399 0.00281 -0.00117 1.90135 A79 1.88701 0.00099 0.01104 -0.00571 0.00534 1.89234 D1 -0.24227 -0.00007 0.01801 -0.00732 0.01070 -0.23157 D2 -3.06107 -0.00021 -0.01256 0.00443 -0.00816 -3.06924 D3 2.96995 -0.00004 0.01421 -0.00694 0.00725 2.97720 D4 0.15115 -0.00017 -0.01637 0.00481 -0.01161 0.13954 D5 0.32482 0.00006 0.02711 -0.00324 0.02390 0.34872 D6 2.94340 0.00086 0.01549 0.01365 0.02893 2.97233 D7 -2.88770 0.00006 0.03110 -0.00368 0.02749 -2.86022 D8 -0.26912 0.00086 0.01948 0.01321 0.03252 -0.23660 D9 3.09623 0.00003 0.00906 0.00945 0.01853 3.11476 D10 -0.00666 -0.00006 0.00555 0.00057 0.00614 -0.00052 D11 0.02455 0.00005 0.00519 0.00994 0.01510 0.03965 D12 -3.07834 -0.00004 0.00168 0.00105 0.00271 -3.07563 D13 -1.10206 0.00015 0.00312 -0.00292 0.00019 -1.10187 D14 2.96907 0.00022 0.00523 -0.00330 0.00193 2.97100 D15 0.81674 0.00030 0.00970 -0.00564 0.00406 0.82080 D16 1.04190 -0.00023 -0.00109 -0.00221 -0.00330 1.03860 D17 -1.17016 -0.00015 0.00102 -0.00258 -0.00156 -1.17172 D18 2.96071 -0.00008 0.00549 -0.00493 0.00056 2.96127 D19 3.09820 -0.00026 0.00044 -0.00246 -0.00202 3.09618 D20 0.88614 -0.00019 0.00255 -0.00283 -0.00028 0.88586 D21 -1.26618 -0.00011 0.00702 -0.00518 0.00184 -1.26434 D22 1.11011 0.00001 -0.00164 0.00041 -0.00123 1.10887 D23 -1.04927 0.00005 -0.00247 0.00190 -0.00057 -1.04984 D24 -3.08224 -0.00005 -0.00193 0.00070 -0.00123 -3.08347 D25 -1.11962 0.00008 0.00557 -0.00318 0.00239 -1.11723 D26 1.04076 -0.00024 0.00223 -0.00363 -0.00140 1.03936 D27 3.08677 0.00023 0.00452 -0.00312 0.00140 3.08816 D28 -0.50111 -0.00005 0.01231 -0.00413 0.00817 -0.49295 D29 -2.61815 0.00002 0.01371 -0.00386 0.00985 -2.60830 D30 1.60159 0.00012 0.01682 -0.00594 0.01089 1.61247 D31 0.93821 0.00016 0.03531 -0.04854 -0.01327 0.92493 D32 2.95688 0.00017 0.03726 -0.05089 -0.01366 2.94323 D33 -1.20731 0.00037 0.03871 -0.05052 -0.01185 -1.21916 D34 -1.22633 -0.00054 0.03268 -0.04874 -0.01603 -1.24236 D35 0.79235 -0.00054 0.03462 -0.05109 -0.01641 0.77594 D36 2.91134 -0.00033 0.03607 -0.05072 -0.01461 2.89673 D37 3.00666 -0.00030 0.03421 -0.05068 -0.01649 2.99017 D38 -1.25785 -0.00030 0.03615 -0.05303 -0.01687 -1.27472 D39 0.86114 -0.00010 0.03760 -0.05266 -0.01507 0.84607 D40 -1.60503 -0.00032 -0.16615 0.01283 -0.15325 -1.75828 D41 0.54647 0.00034 -0.16874 0.01606 -0.15262 0.39386 D42 2.61414 0.00007 -0.16297 0.01759 -0.14550 2.46864 D43 1.07605 0.00004 0.00072 0.00188 0.00262 1.07868 D44 -3.05393 -0.00024 -0.00224 0.00130 -0.00094 -3.05487 D45 -0.99393 -0.00001 0.00152 0.00111 0.00262 -0.99131 D46 -1.03036 0.00011 0.00257 0.00054 0.00312 -1.02723 D47 1.12284 -0.00018 -0.00038 -0.00005 -0.00044 1.12240 D48 -3.10034 0.00006 0.00337 -0.00024 0.00312 -3.09722 D49 -3.13832 0.00025 -0.00022 0.00388 0.00370 -3.13463 D50 -0.98512 -0.00004 -0.00318 0.00329 0.00013 -0.98499 D51 1.07488 0.00020 0.00057 0.00310 0.00369 1.07857 D52 -1.07686 0.00003 0.00226 -0.00187 0.00038 -1.07648 D53 3.04324 -0.00019 -0.00020 -0.00114 -0.00133 3.04191 D54 1.00645 0.00003 0.00407 -0.00206 0.00201 1.00846 D55 1.00223 0.00015 0.00565 -0.00369 0.00196 1.00418 D56 -1.16086 -0.00007 0.00319 -0.00296 0.00024 -1.16062 D57 3.08554 0.00015 0.00747 -0.00388 0.00358 3.08912 D58 3.12024 -0.00002 0.00298 -0.00384 -0.00087 3.11937 D59 0.95715 -0.00024 0.00051 -0.00311 -0.00258 0.95456 D60 -1.07964 -0.00002 0.00479 -0.00403 0.00075 -1.07889 D61 1.06464 0.00006 0.00007 0.00170 0.00178 1.06642 D62 -3.06075 0.00015 0.00071 0.00216 0.00288 -3.05787 D63 -0.83875 -0.00019 -0.00281 0.00170 -0.00109 -0.83985 D64 -1.00935 0.00019 -0.00102 0.00294 0.00192 -1.00743 D65 1.14845 0.00027 -0.00038 0.00339 0.00302 1.15147 D66 -2.91275 -0.00007 -0.00390 0.00293 -0.00095 -2.91370 D67 -3.11095 0.00008 0.00241 0.00074 0.00312 -3.10783 D68 -0.95315 0.00016 0.00305 0.00120 0.00422 -0.94894 D69 1.26884 -0.00018 -0.00046 0.00073 0.00024 1.26908 D70 -2.74850 0.00010 -0.03301 0.00691 -0.02614 -2.77464 D71 0.89850 0.00002 -0.01381 -0.01150 -0.02543 0.87306 D72 -0.68462 0.00004 -0.03309 0.00721 -0.02592 -0.71054 D73 2.96238 -0.00004 -0.01389 -0.01120 -0.02522 2.93716 D74 1.44324 -0.00004 -0.03831 0.01016 -0.02816 1.41508 D75 -1.19295 -0.00012 -0.01911 -0.00825 -0.02746 -1.22040 D76 -1.11181 -0.00028 -0.00529 -0.00055 -0.00587 -1.11768 D77 0.98849 -0.00021 -0.00471 -0.00009 -0.00482 0.98367 D78 3.04638 -0.00018 -0.00184 -0.00296 -0.00482 3.04156 D79 3.06868 -0.00012 -0.00312 -0.00032 -0.00344 3.06524 D80 -1.11421 -0.00005 -0.00254 0.00014 -0.00239 -1.11660 D81 0.94368 -0.00002 0.00034 -0.00272 -0.00239 0.94129 D82 0.95640 -0.00009 -0.00312 -0.00019 -0.00330 0.95309 D83 3.05670 -0.00002 -0.00254 0.00028 -0.00226 3.05444 D84 -1.16860 0.00001 0.00034 -0.00259 -0.00226 -1.17086 D85 2.97672 0.00006 -0.02580 -0.00232 -0.02811 2.94861 D86 -1.20986 0.00000 -0.02850 -0.00238 -0.03089 -1.24075 D87 0.90998 -0.00016 -0.03037 -0.00214 -0.03251 0.87747 D88 -3.13541 0.00007 0.01196 -0.00734 0.00463 -3.13078 D89 1.07780 0.00003 0.00774 -0.00256 0.00518 1.08298 D90 -1.07170 0.00021 0.00923 -0.00169 0.00753 -1.06417 D91 1.01053 0.00013 0.01270 -0.00916 0.00354 1.01407 D92 -1.05945 0.00009 0.00848 -0.00438 0.00409 -1.05536 D93 3.07424 0.00026 0.00996 -0.00352 0.00643 3.08067 D94 -1.01595 -0.00011 0.01413 -0.01343 0.00070 -1.01525 D95 -3.08593 -0.00015 0.00991 -0.00865 0.00125 -3.08468 D96 1.04776 0.00003 0.01140 -0.00779 0.00360 1.05135 D97 -1.03014 0.00010 0.00079 0.00114 0.00192 -1.02822 D98 1.09713 0.00018 -0.00142 0.00223 0.00083 1.09796 D99 -3.11944 0.00027 -0.00539 0.00961 0.00421 -3.11522 D100 3.11696 -0.00000 -0.00199 -0.00265 -0.00466 3.11230 D101 -1.05389 -0.00016 -0.00378 -0.00236 -0.00613 -1.06002 D102 0.98011 0.00005 0.00030 -0.00302 -0.00271 0.97740 D103 -1.07457 0.00002 -0.00359 0.00111 -0.00250 -1.07707 D104 1.03777 -0.00013 -0.00538 0.00139 -0.00397 1.03380 D105 3.07177 0.00007 -0.00130 0.00073 -0.00055 3.07121 D106 1.07952 -0.00037 -0.00512 -0.00271 -0.00784 1.07168 D107 -3.09132 -0.00053 -0.00691 -0.00242 -0.00932 -3.10064 D108 -1.05733 -0.00032 -0.00282 -0.00308 -0.00590 -1.06322 D109 3.03859 -0.00008 0.03677 0.00332 0.04010 3.07868 D110 0.91097 -0.00009 0.04193 -0.00492 0.03702 0.94799 D111 -1.16050 0.00015 0.04221 -0.00135 0.04085 -1.11964 D112 1.10745 -0.00011 -0.00335 0.00231 -0.00104 1.10641 D113 -3.02802 -0.00015 0.00293 0.00057 0.00360 -3.02442 D114 -0.98448 0.00002 -0.00389 0.00392 0.00005 -0.98442 D115 -0.97857 -0.00024 -0.00472 0.00169 -0.00304 -0.98162 D116 1.16915 -0.00028 0.00156 -0.00005 0.00160 1.17074 D117 -3.07049 -0.00011 -0.00526 0.00330 -0.00195 -3.07245 D118 -3.03864 -0.00016 -0.00471 0.00261 -0.00213 -3.04077 D119 -0.89092 -0.00020 0.00157 0.00088 0.00252 -0.88840 D120 1.15263 -0.00004 -0.00525 0.00422 -0.00104 1.15159 D121 -1.06113 0.00010 -0.00061 0.00172 0.00112 -1.06001 D122 1.05558 0.00007 -0.00325 0.00364 0.00042 1.05600 D123 -3.13256 -0.00004 -0.00431 0.00261 -0.00168 -3.13424 D124 -0.86958 0.00043 0.03788 -0.00560 0.03223 -0.83735 D125 -2.90351 0.00013 0.02835 -0.00833 0.02000 -2.88351 D126 1.19858 0.00009 0.04184 -0.00902 0.03280 1.23138 D127 -2.99409 0.00041 0.03464 -0.00440 0.03018 -2.96391 D128 1.25517 0.00011 0.02511 -0.00713 0.01795 1.27312 D129 -0.92593 0.00007 0.03860 -0.00782 0.03075 -0.89517 D130 1.21108 0.00018 0.03681 -0.00685 0.02994 1.24102 D131 -0.82285 -0.00012 0.02728 -0.00958 0.01772 -0.80514 D132 -3.00395 -0.00016 0.04077 -0.01027 0.03052 -2.97343 D133 0.52585 -0.00005 -0.04869 0.01169 -0.03693 0.48891 D134 -2.93055 -0.00006 -0.02075 0.00070 -0.02006 -2.95061 D135 2.61236 -0.00004 -0.05727 0.01311 -0.04410 2.56826 D136 -0.84404 -0.00004 -0.02933 0.00213 -0.02723 -0.87126 D137 -1.55594 0.00021 -0.05621 0.01620 -0.03998 -1.59593 D138 1.27085 0.00021 -0.02827 0.00522 -0.02311 1.24774 D139 -1.99288 -0.00019 -0.14997 -0.02178 -0.17169 -2.16457 D140 2.23871 -0.00037 -0.15754 -0.02226 -0.17984 2.05888 D141 0.16467 -0.00035 -0.15990 -0.02370 -0.18363 -0.01896 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.201904 0.001800 NO RMS Displacement 0.029096 0.001200 NO Predicted change in Energy=-3.353119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688391 -0.815349 -2.126232 2 6 0 -4.978462 -3.560423 1.406039 3 6 0 -3.799401 -6.698369 0.602326 4 6 0 -5.204203 -2.852099 -0.929404 5 6 0 -6.077641 -4.083178 -1.178334 6 6 0 -5.677527 -5.164253 -0.158303 7 6 0 -4.219563 -5.612607 -0.388423 8 6 0 -3.375394 -4.341665 -0.152954 9 6 0 -3.745962 -3.250071 -1.159097 10 6 0 -2.826961 -2.043073 -1.066771 11 6 0 -5.428220 -2.366512 0.535673 12 7 0 -3.391388 -0.966987 -1.876318 13 7 0 -5.549681 -1.793741 -1.864128 14 7 0 -5.116682 0.301626 -2.716644 15 8 0 -5.788759 -4.692115 1.178554 16 8 0 -3.614630 -3.893450 1.167906 17 8 0 -5.081242 -3.214679 2.718523 18 8 0 -7.432507 -3.701832 -1.082003 19 8 0 -4.013384 -6.176065 -1.668444 20 8 0 -1.566493 -2.349710 -1.601723 21 8 0 -4.809781 -1.232275 0.889148 22 8 0 -4.694324 -7.791773 0.617897 23 1 0 -3.692025 -6.264907 1.594505 24 1 0 -2.824458 -7.067451 0.277520 25 1 0 -5.892343 -4.458389 -2.191524 26 1 0 -6.352626 -6.014517 -0.246615 27 1 0 -2.312746 -4.574346 -0.223824 28 1 0 -3.622153 -3.637211 -2.174814 29 1 0 -2.763876 -1.701997 -0.034395 30 1 0 -6.527726 -2.335972 0.669003 31 1 0 -2.788132 -0.177365 -2.031474 32 1 0 -6.532791 -1.581618 -1.928867 33 1 0 -6.086244 0.430342 -2.936503 34 1 0 -4.479186 1.030492 -2.975759 35 1 0 -7.981931 -4.416856 -1.403451 36 1 0 -4.302404 -5.586390 -2.363006 37 1 0 -0.898105 -2.176123 -0.940384 38 1 0 -5.267585 -7.702465 1.378567 39 1 0 -4.953042 -2.249631 2.683517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.482913 0.000000 3 C 6.545629 3.447150 0.000000 4 C 2.418018 2.450913 4.371894 0.000000 5 C 3.675219 2.856650 3.898763 1.529842 0.000000 6 C 4.874844 2.346940 2.541540 2.482879 1.539246 7 C 5.123813 2.829749 1.528725 2.980365 2.532896 8 C 4.248845 2.368676 2.510833 2.483188 2.901785 9 C 2.784132 2.862743 3.872496 1.528923 2.476118 10 C 2.468741 3.611938 5.040169 2.514890 3.839452 11 C 3.168468 1.544423 4.628442 1.559624 2.511277 12 N 1.329536 4.474213 6.257706 2.781473 4.172982 13 N 1.329575 3.760512 5.762140 1.453681 2.447566 14 N 1.334036 5.650756 7.858163 3.625999 4.745139 15 O 5.211692 1.410339 2.883511 2.858470 2.451363 16 O 4.634545 1.423957 2.867332 2.830170 3.406943 17 O 5.420587 1.361146 4.272880 3.667963 4.114924 18 O 4.117326 3.497526 5.001566 2.389702 1.410804 19 O 5.422406 4.150350 2.339869 3.607351 2.980191 20 O 3.517900 4.706803 5.362327 3.733275 4.851250 21 O 3.046486 2.390796 5.566087 2.467089 3.742940 22 O 7.496717 4.313492 1.413033 5.201393 4.346687 23 H 6.673403 3.000779 1.088044 4.506002 4.259078 24 H 6.952772 4.267614 1.091894 4.988891 4.648504 25 H 3.837383 3.818898 4.147712 2.155609 1.096208 26 H 5.773559 3.262233 2.776205 3.433069 2.161894 27 H 4.836621 3.284895 2.721055 3.438677 3.914941 28 H 3.016973 3.829880 4.136981 2.161094 2.687244 29 H 2.977530 3.230014 5.142126 2.842353 4.237884 30 H 3.675430 2.107777 5.145747 2.138459 2.582239 31 H 2.006735 5.297086 7.105143 3.769106 5.177267 32 H 2.006971 4.177703 6.329257 2.092413 2.651087 33 H 2.040167 6.000922 8.280790 3.947261 4.843872 34 H 2.042692 6.365998 8.544009 4.448341 5.651143 35 H 4.933627 4.200896 5.169332 3.223190 1.946365 36 H 4.792481 4.332124 3.206666 3.216334 2.610471 37 H 4.198119 4.906251 5.590007 4.358846 5.524587 38 H 7.749287 4.152211 1.940702 5.371852 4.504794 39 H 5.026021 1.830512 5.045148 3.671409 4.420465 6 7 8 9 10 6 C 0.000000 7 C 1.542606 0.000000 8 C 2.444687 1.543814 0.000000 9 C 2.897693 2.529785 1.530105 0.000000 10 C 4.323518 3.891153 2.533647 1.519846 0.000000 11 C 2.893287 3.584960 2.930790 2.546156 3.072293 12 N 5.078882 4.947877 3.789286 2.419215 1.460104 13 N 3.779754 4.304725 3.761324 2.423091 2.848008 14 N 6.060981 6.419002 5.582538 4.113317 3.669130 15 O 1.422137 2.401062 2.778499 3.423028 4.564116 16 O 2.762121 2.396582 1.415204 2.417877 3.006343 17 O 3.525978 4.018167 3.524967 4.101239 4.558826 18 O 2.464114 3.801990 4.211019 3.714922 4.895178 19 O 2.464480 1.413665 2.463487 2.982011 4.341801 20 O 5.187072 4.376914 3.055968 2.399303 1.403204 21 O 4.160600 4.600854 3.579350 3.065700 2.900790 22 O 2.910847 2.446802 3.773199 4.968315 6.274767 23 H 2.868099 2.153090 2.617772 4.083439 5.065038 24 H 3.457181 2.122821 2.814027 4.181558 5.201106 25 H 2.162956 2.716907 3.241053 2.670746 4.061451 26 H 1.089269 2.175224 3.416302 3.907618 5.373578 27 H 3.416728 2.177390 1.090130 2.163920 2.717043 28 H 3.259254 2.729520 2.155241 1.094023 2.097943 29 H 4.526801 4.187748 2.712168 2.150810 1.089088 30 H 3.066993 4.145130 3.825652 3.451918 4.098092 31 H 6.060233 5.855806 4.605986 3.334667 2.100720 32 H 4.086765 4.896208 4.554215 3.338067 3.832665 33 H 6.259788 6.818684 6.153771 4.709728 4.498511 34 H 6.910061 7.133896 6.168197 4.707558 3.977547 35 H 2.723834 4.076213 4.773842 4.400514 5.685236 36 H 2.632466 1.976494 2.700559 2.686524 4.051204 37 H 5.690645 4.811046 3.383279 3.051473 1.937566 38 H 2.995419 2.930548 4.149809 5.345922 6.630614 39 H 4.134712 4.613504 3.861496 4.150134 4.315964 11 12 13 14 15 11 C 0.000000 12 N 3.453267 0.000000 13 N 2.470195 2.311255 0.000000 14 N 4.218244 2.300471 2.303223 0.000000 15 O 2.439614 5.381097 4.208996 6.368807 0.000000 16 O 2.453644 4.228631 4.164905 5.911392 2.316207 17 O 2.367407 5.387048 4.820705 6.473538 2.248311 18 O 2.901227 4.943780 2.792412 4.905382 2.965247 19 O 4.623050 5.250199 4.647931 6.654057 3.668714 20 O 4.413805 2.305985 4.030353 4.569078 5.571744 21 O 1.339368 3.119297 2.905723 3.930493 3.607305 22 O 5.475291 7.382171 6.547402 8.763598 3.334666 23 H 4.396929 6.340737 5.950156 7.983421 2.653862 24 H 5.380060 6.494311 6.310746 8.277838 3.903992 25 H 3.468280 4.306276 2.706465 4.851303 3.379761 26 H 3.843753 6.074736 4.590862 6.893639 2.024302 27 H 3.893269 4.111841 4.571664 6.152342 3.750093 28 H 3.496182 2.696747 2.685195 4.247544 4.129417 29 H 2.804512 2.080070 3.334225 4.092024 4.422891 30 H 1.107982 4.264903 2.768996 4.517806 2.521334 31 H 4.284002 1.005731 3.204190 2.474072 6.300080 32 H 2.812488 3.201397 1.007815 2.484465 4.459242 33 H 4.506816 3.215396 2.526744 1.002476 6.577368 34 H 4.976993 2.526262 3.218381 1.002391 7.191768 35 H 3.805988 5.761795 3.606770 5.674346 3.398900 36 H 4.476317 4.733465 4.023526 5.954564 3.943555 37 H 4.768326 2.924798 4.757802 5.204875 5.893946 38 H 5.404504 7.712395 6.745937 8.992163 3.061671 39 H 2.202882 4.987588 4.609218 5.974733 2.988154 16 17 18 19 20 16 O 0.000000 17 O 2.239664 0.000000 18 O 4.435650 4.495527 0.000000 19 O 3.662543 5.399593 4.261003 0.000000 20 O 3.774764 5.636147 6.042224 4.542326 0.000000 21 O 2.930520 2.711131 4.106439 5.622863 4.239341 22 O 4.082299 5.050952 5.207199 2.881240 6.657784 23 H 2.410765 3.535143 5.265383 3.279940 5.482931 24 H 3.389903 5.088754 5.865987 2.448446 5.231741 25 H 4.097915 5.129645 2.043410 2.598944 4.848440 26 H 3.741179 4.271715 2.685615 2.742216 6.178527 27 H 2.023718 4.262707 5.264001 2.746744 2.721122 28 H 3.352535 5.123692 3.964494 2.618255 2.492355 29 H 2.640412 3.903453 5.185841 4.924294 2.076000 30 H 3.340774 2.658002 2.397962 5.150911 5.456209 31 H 4.972767 6.086550 5.907079 6.133306 2.529065 32 H 4.842544 5.135378 2.453971 5.246348 5.035981 33 H 6.453699 6.802612 4.725088 7.039130 5.471607 34 H 6.493275 7.128029 5.890951 7.338972 4.668782 35 H 5.095012 5.181688 0.957316 4.349069 6.743163 36 H 3.975729 5.661585 3.871702 0.955859 4.305910 37 H 3.843644 5.653745 6.711651 5.121969 0.956161 38 H 4.157551 4.687262 5.171688 3.631417 7.157667 39 H 2.605872 0.974155 4.736641 5.936279 5.462785 21 22 23 24 25 21 O 0.000000 22 O 6.566119 0.000000 23 H 5.203297 2.071156 0.000000 24 H 6.193938 2.033936 1.769519 0.000000 25 H 4.590239 4.521011 4.736974 4.723907 0.000000 26 H 5.151715 2.579920 3.245184 3.719053 2.532996 27 H 4.317792 4.090506 2.840198 2.593987 4.086416 28 H 4.072105 5.119490 4.595372 4.291481 2.414203 29 H 2.293316 6.421641 4.933044 5.374854 4.694487 30 H 2.053764 5.755843 4.932980 6.021158 3.618146 31 H 3.705391 8.284439 7.143033 7.266777 5.290454 32 H 3.321447 6.959309 6.512856 6.979558 2.958880 33 H 4.362253 9.065008 8.431411 8.785562 4.948968 34 H 4.490758 9.528536 8.644639 8.882490 5.721875 35 H 5.045800 5.126818 5.550345 6.037452 2.233643 36 H 5.458228 3.728686 4.061385 3.369013 1.956961 37 H 4.420321 6.955216 5.563254 5.396222 5.631740 38 H 6.504804 0.956672 2.143733 2.753981 4.864144 39 H 2.067680 5.920224 4.347247 5.790603 5.433868 26 27 28 29 30 26 H 0.000000 27 H 4.288967 0.000000 28 H 4.101831 2.529650 0.000000 29 H 5.614445 2.913724 3.010496 0.000000 30 H 3.794826 4.855256 4.268826 3.881142 0.000000 31 H 7.068499 4.777764 3.561835 2.512651 5.092811 32 H 4.744789 5.447234 3.571801 4.219980 2.705181 33 H 6.988753 6.829701 4.816316 4.899718 4.565859 34 H 7.783968 6.609147 4.812844 4.365823 5.367857 35 H 2.558402 5.792752 4.495610 6.039277 3.277171 36 H 2.977552 3.091775 2.073031 4.783096 4.970951 37 H 6.705697 2.875089 3.328518 2.127607 5.857330 38 H 2.582189 4.591716 5.644489 6.653618 5.557938 39 H 4.971808 4.563781 5.224943 3.532619 2.558389 31 32 33 34 35 31 H 0.000000 32 H 4.000615 0.000000 33 H 3.473605 2.294062 0.000000 34 H 2.282599 3.483733 1.715913 0.000000 35 H 6.733739 3.227173 5.425791 6.664456 0.000000 36 H 5.626765 4.604486 6.301750 6.647544 3.978375 37 H 2.959343 5.751540 6.139621 5.220084 7.444185 38 H 8.625728 7.071395 9.242975 9.790110 5.089451 39 H 5.586793 4.920969 6.328588 6.558289 5.529406 36 37 38 39 36 H 0.000000 37 H 5.024243 0.000000 38 H 4.405533 7.416895 0.000000 39 H 6.084792 5.438803 5.615624 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.116023 0.061714 0.604969 2 6 0 0.809578 0.950129 -1.369084 3 6 0 3.295537 -1.062276 -0.083363 4 6 0 -0.744091 0.513348 0.475451 5 6 0 0.343304 0.971440 1.449176 6 6 0 1.710248 0.723773 0.786301 7 6 0 1.937101 -0.785306 0.560796 8 6 0 0.809735 -1.212761 -0.403407 9 6 0 -0.563296 -0.985267 0.232403 10 6 0 -1.693133 -1.543329 -0.617283 11 6 0 -0.598793 1.317780 -0.852783 12 7 0 -2.962138 -1.074622 -0.067882 13 7 0 -2.060165 0.735093 1.051616 14 7 0 -4.345105 0.488524 0.899664 15 8 0 1.810191 1.378457 -0.472220 16 8 0 0.933566 -0.451151 -1.589753 17 8 0 1.015311 1.562267 -2.567281 18 8 0 0.118650 2.326525 1.771113 19 8 0 1.937156 -1.526933 1.764307 20 8 0 -1.703437 -2.945002 -0.552563 21 8 0 -1.539838 1.108662 -1.782627 22 8 0 4.362078 -0.465842 0.626157 23 1 0 3.281313 -0.733116 -1.120325 24 1 0 3.443535 -2.143931 -0.064634 25 1 0 0.277000 0.379004 2.369119 26 1 0 2.498786 1.134414 1.415657 27 1 0 0.926865 -2.260052 -0.682415 28 1 0 -0.615695 -1.524681 1.182757 29 1 0 -1.603963 -1.179307 -1.639853 30 1 0 -0.503591 2.377640 -0.544146 31 1 0 -3.786194 -1.514720 -0.440360 32 1 0 -2.216896 1.659123 1.422150 33 1 0 -4.487222 1.329995 1.425674 34 1 0 -5.156530 -0.030995 0.623123 35 1 0 0.683368 2.571202 2.504380 36 1 0 1.141759 -1.373829 2.271819 37 1 0 -1.645550 -3.297066 -1.439661 38 1 0 4.616250 0.336661 0.171616 39 1 0 0.108199 1.635362 -2.914819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4915977 0.2582409 0.2446201 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.8886642130 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2256.8494720227 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53605 LenP2D= 111429. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.21D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000681 -0.001726 -0.001184 Ang= -0.25 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17193708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2389 2070. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2380 2009. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57355060 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53605 LenP2D= 111429. 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 -0.000440699 -0.000114734 0.000731862 2 6 -0.000320609 0.000252687 0.000295169 3 6 -0.000530489 0.000313898 0.000118229 4 6 -0.000188507 -0.000038375 -0.000936223 5 6 0.000340520 0.000225698 0.000002834 6 6 0.000114624 -0.000611163 0.000016385 7 6 -0.000227258 0.000771169 0.000435988 8 6 -0.000132328 0.000304844 -0.000043175 9 6 0.000275489 0.000101389 -0.000088848 10 6 0.000981548 -0.000218284 -0.000085114 11 6 0.000008024 -0.000189227 0.000294823 12 7 -0.000025729 0.000002596 -0.000811196 13 7 0.000520423 0.000530807 0.000877756 14 7 0.000024646 0.000405468 -0.000311714 15 8 0.000291698 0.000019833 0.000146772 16 8 0.000054693 -0.000126904 -0.000158832 17 8 -0.000040111 -0.000826838 -0.000019504 18 8 -0.000176853 -0.000045872 -0.000077845 19 8 0.000105006 -0.000139266 -0.000139712 20 8 -0.000521283 -0.000104466 0.000601916 21 8 -0.000029868 0.000193483 0.000031935 22 8 0.000094785 -0.000882336 0.001358582 23 1 0.000269949 -0.000208248 -0.000505205 24 1 -0.000189163 -0.000054933 -0.000066843 25 1 -0.000043811 0.000025953 0.000073070 26 1 0.000320633 -0.000091038 0.000257751 27 1 0.000017467 0.000023551 0.000020267 28 1 -0.000162013 0.000082269 -0.000023073 29 1 -0.000394927 -0.000062257 -0.000009517 30 1 0.000029488 0.000090227 -0.000171368 31 1 -0.000027773 -0.000124239 -0.000007199 32 1 -0.000010532 -0.000256581 -0.000446427 33 1 0.000070327 -0.000145127 0.000090927 34 1 -0.000002486 -0.000174342 0.000072755 35 1 -0.000029033 -0.000014656 0.000060207 36 1 -0.000001720 -0.000018350 -0.000056959 37 1 -0.000001834 0.000219914 -0.000191483 38 1 -0.000197841 0.000340946 -0.001175460 39 1 0.000175548 0.000542503 -0.000161533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358582 RMS 0.000354414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787429 RMS 0.000160836 Search for a local minimum. Step number 29 out of a maximum of 234 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 27 28 29 DE= -8.53D-05 DEPred=-3.35D-04 R= 2.54D-01 Trust test= 2.54D-01 RLast= 4.44D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00220 0.00320 0.00388 0.00799 Eigenvalues --- 0.00822 0.00866 0.00922 0.01137 0.01276 Eigenvalues --- 0.01339 0.01644 0.01720 0.01958 0.02151 Eigenvalues --- 0.02579 0.02996 0.03180 0.03461 0.03672 Eigenvalues --- 0.04339 0.04380 0.04679 0.04807 0.05037 Eigenvalues --- 0.05080 0.05117 0.05299 0.05549 0.05865 Eigenvalues --- 0.05945 0.06002 0.06031 0.06278 0.06387 Eigenvalues --- 0.06481 0.06732 0.06893 0.07101 0.07409 Eigenvalues --- 0.07653 0.07778 0.08525 0.08777 0.09245 Eigenvalues --- 0.10082 0.10382 0.10886 0.11422 0.11718 Eigenvalues --- 0.12705 0.13004 0.13621 0.13855 0.13903 Eigenvalues --- 0.15162 0.15644 0.15782 0.15960 0.16034 Eigenvalues --- 0.16120 0.16273 0.16487 0.17139 0.18596 Eigenvalues --- 0.19157 0.20741 0.22821 0.23194 0.24091 Eigenvalues --- 0.25075 0.25505 0.26023 0.26138 0.27171 Eigenvalues --- 0.28444 0.28994 0.30567 0.31110 0.32055 Eigenvalues --- 0.33043 0.34457 0.35380 0.36554 0.36832 Eigenvalues --- 0.37103 0.37181 0.37233 0.37263 0.37291 Eigenvalues --- 0.37340 0.37448 0.37937 0.39582 0.40381 Eigenvalues --- 0.40915 0.41707 0.45279 0.47140 0.47689 Eigenvalues --- 0.47999 0.48088 0.49825 0.52429 0.54649 Eigenvalues --- 0.55433 0.55502 0.55814 0.56666 0.59800 Eigenvalues --- 0.66540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 RFO step: Lambda=-2.70739755D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82137 0.43984 0.28365 -1.54486 Iteration 1 RMS(Cart)= 0.04202279 RMS(Int)= 0.04761527 Iteration 2 RMS(Cart)= 0.02026987 RMS(Int)= 0.02624046 Iteration 3 RMS(Cart)= 0.02060620 RMS(Int)= 0.00520027 Iteration 4 RMS(Cart)= 0.00494991 RMS(Int)= 0.00016365 Iteration 5 RMS(Cart)= 0.00013022 RMS(Int)= 0.00009588 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51246 -0.00004 -0.00128 0.00095 -0.00036 2.51210 R2 2.51253 -0.00037 0.00439 -0.00339 0.00097 2.51350 R3 2.52096 0.00011 -0.00116 0.00118 0.00003 2.52099 R4 2.91854 0.00013 -0.00126 0.00075 -0.00052 2.91801 R5 2.66515 -0.00009 0.00302 0.00227 0.00530 2.67045 R6 2.69089 -0.00007 -0.00401 0.00030 -0.00369 2.68720 R7 2.57219 -0.00026 -0.00094 -0.00034 -0.00128 2.57091 R8 2.88887 0.00002 0.00898 -0.00129 0.00769 2.89656 R9 2.67025 0.00049 -0.01014 0.00853 -0.00161 2.66863 R10 2.05610 -0.00052 0.00364 -0.00222 0.00142 2.05753 R11 2.06338 -0.00013 -0.00587 0.00032 -0.00556 2.05782 R12 2.89098 0.00000 -0.00155 0.00003 -0.00152 2.88946 R13 2.88925 0.00002 -0.00009 0.00125 0.00121 2.89046 R14 2.94726 0.00026 0.00123 0.00125 0.00247 2.94973 R15 2.74706 -0.00030 -0.00004 -0.00139 -0.00144 2.74562 R16 2.90875 0.00026 0.00190 0.00065 0.00255 2.91131 R17 2.66603 0.00018 -0.00159 0.00093 -0.00066 2.66537 R18 2.07153 -0.00008 0.00038 -0.00013 0.00024 2.07178 R19 2.91510 -0.00065 -0.00009 -0.00549 -0.00562 2.90949 R20 2.68745 0.00005 -0.00135 -0.00003 -0.00138 2.68607 R21 2.05842 -0.00015 0.00182 -0.00053 0.00128 2.05970 R22 2.91738 0.00024 0.00080 0.00259 0.00338 2.92076 R23 2.67144 0.00026 -0.00079 0.00028 -0.00051 2.67093 R24 2.89148 0.00004 -0.00163 0.00056 -0.00106 2.89042 R25 2.67435 -0.00011 0.00078 -0.00040 0.00038 2.67473 R26 2.06005 0.00001 0.00026 0.00020 0.00046 2.06051 R27 2.87209 -0.00008 0.00051 -0.00028 0.00025 2.87235 R28 2.06740 -0.00003 0.00026 -0.00037 -0.00011 2.06730 R29 2.75920 0.00023 -0.00181 0.00288 0.00108 2.76027 R30 2.65167 -0.00065 -0.00170 0.00077 -0.00094 2.65074 R31 2.05808 -0.00005 -0.00103 0.00143 0.00040 2.05848 R32 2.53104 0.00016 -0.00180 0.00151 -0.00029 2.53075 R33 2.09378 -0.00005 0.00086 -0.00042 0.00044 2.09422 R34 1.90056 -0.00011 0.00060 -0.00037 0.00022 1.90078 R35 1.90449 -0.00001 0.00183 -0.00189 -0.00006 1.90444 R36 1.89440 -0.00011 0.00044 -0.00025 0.00018 1.89459 R37 1.89424 -0.00015 -0.00006 0.00012 0.00006 1.89430 R38 1.84089 0.00056 -0.00022 0.00011 -0.00011 1.84078 R39 1.80907 0.00001 -0.00009 0.00006 -0.00003 1.80904 R40 1.80631 0.00003 0.00008 -0.00010 -0.00002 1.80630 R41 1.80688 -0.00009 -0.00060 0.00059 -0.00001 1.80687 R42 1.80785 -0.00079 0.00503 -0.00191 0.00313 1.81097 A1 2.10710 0.00001 0.00010 -0.00131 -0.00115 2.10594 A2 2.08504 -0.00012 0.00022 0.00091 0.00111 2.08615 A3 2.08910 0.00010 -0.00018 0.00009 -0.00012 2.08898 A4 1.94131 0.00013 -0.00235 0.00225 -0.00010 1.94121 A5 1.94493 -0.00006 -0.00053 -0.00073 -0.00125 1.94368 A6 1.90187 0.00013 0.00408 -0.00216 0.00192 1.90378 A7 1.91308 -0.00011 0.00155 -0.00165 -0.00011 1.91297 A8 1.89228 -0.00007 -0.00371 0.00257 -0.00114 1.89114 A9 1.86814 -0.00003 0.00101 -0.00029 0.00072 1.86887 A10 1.96347 0.00018 0.04055 -0.00059 0.03973 2.00320 A11 1.91257 -0.00027 0.01067 -0.00695 0.00325 1.91583 A12 1.86784 0.00022 -0.00107 -0.00695 -0.00752 1.86032 A13 1.93984 0.00012 -0.00953 0.00870 -0.00174 1.93810 A14 1.88306 -0.00020 -0.04150 0.00703 -0.03427 1.84880 A15 1.89421 -0.00004 -0.00056 -0.00165 -0.00239 1.89182 A16 1.88665 -0.00001 0.00015 -0.00120 -0.00106 1.88559 A17 1.89799 -0.00008 -0.00213 0.00059 -0.00154 1.89646 A18 1.92363 0.00013 0.00200 -0.00069 0.00129 1.92492 A19 1.93817 0.00002 0.00138 0.00065 0.00203 1.94020 A20 1.89608 -0.00002 0.00168 -0.00025 0.00147 1.89755 A21 1.92113 -0.00004 -0.00298 0.00085 -0.00214 1.91899 A22 1.88488 0.00007 -0.00117 0.00127 0.00010 1.88497 A23 1.89618 0.00006 0.00213 0.00043 0.00257 1.89874 A24 1.90638 -0.00003 -0.00128 0.00055 -0.00073 1.90565 A25 1.97603 -0.00008 -0.00316 0.00038 -0.00279 1.97324 A26 1.90515 -0.00002 0.00417 -0.00234 0.00185 1.90700 A27 1.89438 -0.00001 -0.00071 -0.00024 -0.00095 1.89343 A28 1.92939 -0.00004 0.00332 0.00072 0.00406 1.93344 A29 1.94920 -0.00000 0.00240 -0.00014 0.00227 1.95147 A30 1.91071 0.00019 -0.01317 0.00500 -0.00817 1.90253 A31 1.88667 0.00003 -0.00109 -0.00256 -0.00368 1.88299 A32 1.92495 -0.00017 0.00803 -0.00418 0.00387 1.92882 A33 1.86177 -0.00002 0.00078 0.00096 0.00173 1.86350 A34 1.94928 -0.00050 0.00760 -0.00715 0.00042 1.94971 A35 1.91300 0.00040 -0.01049 0.00695 -0.00352 1.90949 A36 1.83760 -0.00002 0.00598 -0.00510 0.00087 1.83847 A37 1.82841 0.00006 -0.00318 0.00228 -0.00089 1.82752 A38 1.97009 0.00017 -0.00253 0.00190 -0.00065 1.96943 A39 1.96761 -0.00011 0.00237 0.00128 0.00367 1.97128 A40 1.93327 0.00004 0.00530 -0.00149 0.00382 1.93709 A41 1.88668 -0.00010 -0.00132 -0.00034 -0.00167 1.88500 A42 1.92558 0.00005 -0.00105 0.00034 -0.00071 1.92487 A43 1.92500 0.00009 -0.00188 -0.00007 -0.00194 1.92305 A44 1.92368 -0.00001 0.00064 0.00055 0.00118 1.92485 A45 1.86822 -0.00006 -0.00200 0.00108 -0.00092 1.86731 A46 1.89431 -0.00010 -0.00092 0.00001 -0.00092 1.89338 A47 1.94000 0.00003 -0.00204 -0.00077 -0.00273 1.93726 A48 1.91721 -0.00002 -0.00010 0.00037 0.00026 1.91747 A49 1.96078 0.00005 -0.00115 0.00095 -0.00025 1.96054 A50 1.90778 0.00006 -0.00120 0.00015 -0.00105 1.90673 A51 1.84315 -0.00001 0.00554 -0.00071 0.00482 1.84797 A52 1.89427 -0.00009 0.00215 -0.00164 0.00060 1.89487 A53 1.92459 0.00003 0.00381 -0.00041 0.00338 1.92796 A54 1.91912 -0.00004 0.00051 -0.00225 -0.00174 1.91738 A55 1.87226 0.00007 -0.00398 0.00279 -0.00127 1.87100 A56 1.89353 -0.00003 -0.00341 0.00178 -0.00163 1.89189 A57 1.95820 0.00006 0.00071 -0.00016 0.00060 1.95880 A58 1.82025 -0.00001 0.00129 -0.00098 0.00030 1.82055 A59 1.95137 0.00006 0.00237 -0.00209 0.00029 1.95166 A60 1.81572 0.00009 0.00021 0.00135 0.00156 1.81728 A61 2.03226 -0.00003 -0.00277 0.00100 -0.00178 2.03048 A62 1.83813 -0.00005 -0.00186 0.00115 -0.00071 1.83742 A63 1.98571 -0.00004 0.00093 -0.00029 0.00063 1.98633 A64 2.17169 -0.00009 -0.00050 -0.00032 -0.00070 2.17100 A65 2.05623 0.00003 0.00224 -0.00052 0.00173 2.05796 A66 2.01783 0.00002 -0.00234 0.00041 -0.00193 2.01590 A67 2.10430 0.00019 -0.00299 0.00365 0.00077 2.10507 A68 2.05372 -0.00004 -0.00115 0.00183 0.00068 2.05440 A69 2.01128 -0.00003 -0.00593 0.00721 0.00133 2.01261 A70 2.11190 -0.00012 0.00126 -0.00051 0.00056 2.11245 A71 2.11653 -0.00005 -0.00063 0.00083 0.00001 2.11653 A72 2.05448 0.00017 0.00018 -0.00027 -0.00028 2.05419 A73 1.95313 0.00001 -0.00238 0.00111 -0.00128 1.95185 A74 1.97367 0.00007 0.00135 0.00035 0.00168 1.97535 A75 1.77935 -0.00028 0.00285 -0.00392 -0.00106 1.77829 A76 1.90323 0.00005 0.00069 0.00081 0.00150 1.90473 A77 1.94761 0.00009 0.00174 0.00080 0.00254 1.95015 A78 1.90135 0.00010 -0.00204 0.00203 -0.00002 1.90133 A79 1.89234 0.00019 -0.01870 0.01562 -0.00308 1.88926 D1 -0.23157 -0.00014 -0.00343 -0.00057 -0.00399 -0.23556 D2 -3.06924 0.00000 -0.00119 0.00108 -0.00013 -3.06937 D3 2.97720 -0.00001 -0.00593 0.00471 -0.00121 2.97599 D4 0.13954 0.00013 -0.00369 0.00635 0.00264 0.14218 D5 0.34872 0.00003 0.00460 -0.00449 0.00011 0.34883 D6 2.97233 0.00028 -0.01784 0.02430 0.00640 2.97873 D7 -2.86022 -0.00011 0.00711 -0.00975 -0.00262 -2.86284 D8 -0.23660 0.00014 -0.01533 0.01904 0.00367 -0.23294 D9 3.11476 -0.00006 0.00956 0.00332 0.01289 3.12765 D10 -0.00052 -0.00006 -0.01671 0.00129 -0.01541 -0.01593 D11 0.03965 0.00007 0.00709 0.00859 0.01567 0.05533 D12 -3.07563 0.00007 -0.01918 0.00656 -0.01263 -3.08826 D13 -1.10187 0.00001 -0.00379 0.00229 -0.00151 -1.10338 D14 2.97100 0.00002 -0.00270 0.00302 0.00032 2.97132 D15 0.82080 -0.00002 -0.00529 0.00368 -0.00161 0.81919 D16 1.03860 -0.00008 -0.00386 0.00126 -0.00261 1.03599 D17 -1.17172 -0.00007 -0.00277 0.00198 -0.00079 -1.17251 D18 2.96127 -0.00011 -0.00536 0.00265 -0.00271 2.95855 D19 3.09618 -0.00006 -0.00038 -0.00088 -0.00127 3.09491 D20 0.88586 -0.00006 0.00071 -0.00016 0.00056 0.88642 D21 -1.26434 -0.00009 -0.00188 0.00051 -0.00137 -1.26571 D22 1.10887 -0.00006 0.00068 -0.00276 -0.00208 1.10680 D23 -1.04984 -0.00001 0.00187 -0.00222 -0.00034 -1.05018 D24 -3.08347 0.00013 0.00191 -0.00241 -0.00050 -3.08397 D25 -1.11723 0.00001 -0.00138 -0.00230 -0.00369 -1.12092 D26 1.03936 0.00006 -0.00365 -0.00110 -0.00475 1.03461 D27 3.08816 -0.00010 -0.00667 0.00091 -0.00575 3.08241 D28 -0.49295 0.00002 -0.01408 0.01373 -0.00036 -0.49330 D29 -2.60830 -0.00018 -0.01142 0.01073 -0.00069 -2.60899 D30 1.61247 0.00000 -0.01185 0.01148 -0.00036 1.61211 D31 0.92493 -0.00002 -0.10320 -0.00289 -0.10583 0.81910 D32 2.94323 0.00001 -0.10902 -0.00003 -0.10883 2.83440 D33 -1.21916 0.00007 -0.10832 0.00226 -0.10585 -1.32502 D34 -1.24236 -0.00010 -0.12686 -0.00858 -0.13563 -1.37799 D35 0.77594 -0.00007 -0.13267 -0.00572 -0.13862 0.63732 D36 2.89673 -0.00001 -0.13197 -0.00343 -0.13564 2.76109 D37 2.99017 -0.00003 -0.13127 0.00095 -0.13029 2.85987 D38 -1.27472 -0.00000 -0.13708 0.00381 -0.13329 -1.40801 D39 0.84607 0.00007 -0.13638 0.00610 -0.13031 0.71576 D40 -1.75828 0.00067 0.61526 0.01324 0.62817 -1.13012 D41 0.39386 0.00054 0.65150 0.01023 0.66152 1.05538 D42 2.46864 0.00043 0.61891 0.01764 0.63709 3.10574 D43 1.07868 -0.00004 0.00094 -0.00041 0.00054 1.07921 D44 -3.05487 -0.00005 -0.00233 0.00109 -0.00124 -3.05612 D45 -0.99131 -0.00004 -0.00267 0.00136 -0.00132 -0.99263 D46 -1.02723 -0.00000 0.00042 -0.00083 -0.00040 -1.02763 D47 1.12240 -0.00002 -0.00285 0.00067 -0.00218 1.12023 D48 -3.09722 -0.00000 -0.00319 0.00094 -0.00225 -3.09947 D49 -3.13463 0.00002 0.00420 -0.00182 0.00241 -3.13221 D50 -0.98499 0.00000 0.00094 -0.00032 0.00063 -0.98436 D51 1.07857 0.00002 0.00059 -0.00005 0.00056 1.07913 D52 -1.07648 0.00007 0.00031 -0.00150 -0.00119 -1.07766 D53 3.04191 0.00005 0.00375 -0.00220 0.00157 3.04348 D54 1.00846 0.00006 -0.00177 -0.00110 -0.00287 1.00559 D55 1.00418 -0.00003 -0.00139 -0.00115 -0.00254 1.00165 D56 -1.16062 -0.00004 0.00205 -0.00185 0.00023 -1.16040 D57 3.08912 -0.00003 -0.00347 -0.00074 -0.00421 3.08490 D58 3.11937 -0.00008 -0.00312 0.00015 -0.00295 3.11641 D59 0.95456 -0.00009 0.00033 -0.00055 -0.00019 0.95437 D60 -1.07889 -0.00008 -0.00519 0.00056 -0.00463 -1.08352 D61 1.06642 -0.00005 0.00364 -0.00085 0.00279 1.06921 D62 -3.05787 -0.00000 0.00591 -0.00366 0.00225 -3.05561 D63 -0.83985 -0.00013 0.00359 -0.00238 0.00122 -0.83863 D64 -1.00743 -0.00000 0.00396 -0.00013 0.00384 -1.00359 D65 1.15147 0.00005 0.00624 -0.00294 0.00330 1.15478 D66 -2.91370 -0.00007 0.00392 -0.00166 0.00227 -2.91143 D67 -3.10783 0.00003 0.00292 -0.00080 0.00210 -3.10574 D68 -0.94894 0.00008 0.00519 -0.00361 0.00156 -0.94737 D69 1.26908 -0.00004 0.00287 -0.00233 0.00053 1.26961 D70 -2.77464 0.00004 -0.00607 0.00658 0.00050 -2.77414 D71 0.87306 -0.00020 0.01463 -0.02007 -0.00547 0.86759 D72 -0.71054 0.00010 -0.00372 0.00457 0.00083 -0.70970 D73 2.93716 -0.00014 0.01698 -0.02207 -0.00513 2.93203 D74 1.41508 0.00009 -0.00279 0.00575 0.00294 1.41802 D75 -1.22040 -0.00016 0.01791 -0.02090 -0.00302 -1.22343 D76 -1.11768 -0.00002 -0.00118 0.00171 0.00053 -1.11715 D77 0.98367 -0.00000 0.00129 -0.00113 0.00015 0.98383 D78 3.04156 0.00010 -0.00469 0.00316 -0.00153 3.04003 D79 3.06524 -0.00009 -0.00107 0.00006 -0.00101 3.06423 D80 -1.11660 -0.00008 0.00140 -0.00277 -0.00138 -1.11798 D81 0.94129 0.00002 -0.00459 0.00152 -0.00306 0.93823 D82 0.95309 -0.00002 -0.00105 0.00178 0.00074 0.95383 D83 3.05444 -0.00001 0.00143 -0.00106 0.00037 3.05481 D84 -1.17086 0.00009 -0.00456 0.00323 -0.00132 -1.17217 D85 2.94861 0.00001 -0.03116 0.00616 -0.02500 2.92362 D86 -1.24075 0.00009 -0.03317 0.00830 -0.02489 -1.26563 D87 0.87747 0.00001 -0.03044 0.00540 -0.02503 0.85244 D88 -3.13078 0.00023 -0.01446 0.00373 -0.01074 -3.14152 D89 1.08298 -0.00002 -0.00400 -0.00224 -0.00623 1.07675 D90 -1.06417 -0.00002 -0.00327 -0.00648 -0.00977 -1.07394 D91 1.01407 0.00024 -0.01880 0.00511 -0.01368 1.00038 D92 -1.05536 -0.00002 -0.00833 -0.00085 -0.00917 -1.06453 D93 3.08067 -0.00002 -0.00761 -0.00509 -0.01271 3.06796 D94 -1.01525 0.00033 -0.02347 0.00772 -0.01576 -1.03101 D95 -3.08468 0.00008 -0.01301 0.00175 -0.01124 -3.09592 D96 1.05135 0.00008 -0.01229 -0.00249 -0.01479 1.03657 D97 -1.02822 0.00014 -0.00075 0.00376 0.00300 -1.02522 D98 1.09796 0.00012 0.00418 0.00285 0.00702 1.10498 D99 -3.11522 -0.00008 0.01344 -0.00286 0.01057 -3.10465 D100 3.11230 0.00025 0.00236 0.00453 0.00687 3.11917 D101 -1.06002 0.00032 0.00242 0.00332 0.00573 -1.05429 D102 0.97740 0.00021 -0.00133 0.00460 0.00327 0.98066 D103 -1.07707 -0.00011 0.00414 0.00094 0.00508 -1.07199 D104 1.03380 -0.00004 0.00420 -0.00028 0.00394 1.03774 D105 3.07121 -0.00015 0.00046 0.00101 0.00148 3.07270 D106 1.07168 0.00008 0.00028 0.00557 0.00583 1.07751 D107 -3.10064 0.00015 0.00034 0.00436 0.00469 -3.09595 D108 -1.06322 0.00004 -0.00341 0.00564 0.00223 -1.06099 D109 3.07868 -0.00032 -0.07317 -0.00692 -0.08011 2.99858 D110 0.94799 0.00021 -0.08505 0.00421 -0.08083 0.86715 D111 -1.11964 0.00009 -0.08082 -0.00100 -0.08181 -1.20146 D112 1.10641 -0.00006 -0.00123 0.00009 -0.00116 1.10525 D113 -3.02442 -0.00007 -0.00526 -0.00024 -0.00545 -3.02987 D114 -0.98442 -0.00001 0.00014 -0.00045 -0.00031 -0.98473 D115 -0.98162 -0.00002 -0.00177 0.00152 -0.00026 -0.98187 D116 1.17074 -0.00002 -0.00579 0.00119 -0.00455 1.16619 D117 -3.07245 0.00003 -0.00040 0.00098 0.00059 -3.07186 D118 -3.04077 0.00001 0.00146 -0.00010 0.00134 -3.03942 D119 -0.88840 0.00001 -0.00257 -0.00043 -0.00295 -0.89136 D120 1.15159 0.00006 0.00283 -0.00064 0.00219 1.15378 D121 -1.06001 0.00006 0.00035 0.00275 0.00311 -1.05691 D122 1.05600 0.00010 0.00487 0.00066 0.00556 1.06155 D123 -3.13424 0.00009 0.00336 0.00194 0.00532 -3.12891 D124 -0.83735 -0.00002 0.00131 -0.00410 -0.00281 -0.84017 D125 -2.88351 -0.00007 0.00274 -0.00627 -0.00356 -2.88707 D126 1.23138 -0.00014 -0.00121 -0.00423 -0.00544 1.22594 D127 -2.96391 0.00005 0.00479 -0.00424 0.00053 -2.96338 D128 1.27312 0.00000 0.00622 -0.00641 -0.00022 1.27290 D129 -0.89517 -0.00006 0.00227 -0.00436 -0.00210 -0.89727 D130 1.24102 -0.00004 0.00341 -0.00450 -0.00109 1.23993 D131 -0.80514 -0.00009 0.00484 -0.00666 -0.00183 -0.80697 D132 -2.97343 -0.00015 0.00089 -0.00462 -0.00371 -2.97714 D133 0.48891 0.00015 0.00083 0.00532 0.00620 0.49511 D134 -2.95061 0.00002 -0.00059 0.00356 0.00299 -2.94762 D135 2.56826 0.00018 0.00431 0.00550 0.00982 2.57808 D136 -0.87126 0.00005 0.00289 0.00374 0.00662 -0.86465 D137 -1.59593 0.00028 0.00093 0.00794 0.00888 -1.58705 D138 1.24774 0.00014 -0.00049 0.00619 0.00567 1.25341 D139 -2.16457 -0.00018 0.03496 -0.01095 0.02407 -2.14050 D140 2.05888 -0.00012 0.03268 -0.01038 0.02223 2.08111 D141 -0.01896 -0.00017 0.03897 -0.01426 0.02470 0.00574 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.584245 0.001800 NO RMS Displacement 0.061804 0.001200 NO Predicted change in Energy=-8.753061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.696106 -0.818073 -2.119379 2 6 0 -4.967037 -3.571525 1.407378 3 6 0 -3.772954 -6.697019 0.619035 4 6 0 -5.198866 -2.861722 -0.928174 5 6 0 -6.064921 -4.096787 -1.178211 6 6 0 -5.657897 -5.177962 -0.158980 7 6 0 -4.200567 -5.620369 -0.384672 8 6 0 -3.362384 -4.342253 -0.154989 9 6 0 -3.738402 -3.252534 -1.160292 10 6 0 -2.828024 -2.039142 -1.064194 11 6 0 -5.427134 -2.380428 0.539052 12 7 0 -3.398027 -0.964763 -1.873129 13 7 0 -5.551582 -1.802420 -1.857930 14 7 0 -5.131774 0.297114 -2.707803 15 8 0 -5.770318 -4.711504 1.178995 16 8 0 -3.603078 -3.892678 1.165362 17 8 0 -5.070351 -3.230719 2.720408 18 8 0 -7.422511 -3.727312 -1.079143 19 8 0 -3.992543 -6.194043 -1.659549 20 8 0 -1.563113 -2.331791 -1.595182 21 8 0 -4.817221 -1.241765 0.892532 22 8 0 -4.696182 -7.752887 0.783480 23 1 0 -3.533321 -6.234702 1.575235 24 1 0 -2.867143 -7.151417 0.220475 25 1 0 -5.878820 -4.467907 -2.192900 26 1 0 -6.334012 -6.027602 -0.253688 27 1 0 -2.298413 -4.570260 -0.224924 28 1 0 -3.614245 -3.640251 -2.175685 29 1 0 -2.772577 -1.699069 -0.030826 30 1 0 -6.527208 -2.358401 0.671309 31 1 0 -2.797202 -0.172823 -2.026666 32 1 0 -6.536096 -1.597669 -1.924540 33 1 0 -6.104199 0.426323 -2.914801 34 1 0 -4.500403 1.034859 -2.956706 35 1 0 -7.966519 -4.436487 -1.422005 36 1 0 -4.348163 -5.645458 -2.356858 37 1 0 -0.900662 -2.173543 -0.924099 38 1 0 -5.498506 -7.393295 1.164742 39 1 0 -4.949488 -2.264723 2.687108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.482512 0.000000 3 C 6.550811 3.437445 0.000000 4 C 2.418313 2.452013 4.374537 0.000000 5 C 3.675516 2.857712 3.904409 1.529038 0.000000 6 C 4.876151 2.347638 2.542803 2.483413 1.540597 7 C 5.129992 2.827840 1.532793 2.983643 2.535117 8 C 4.249411 2.368528 2.512489 2.482428 2.900162 9 C 2.786332 2.864302 3.877070 1.529564 2.475030 10 C 2.468635 3.610020 5.042020 2.513171 3.837239 11 C 3.169009 1.544147 4.623382 1.560931 2.510310 12 N 1.329348 4.474229 6.261805 2.781081 4.171907 13 N 1.330087 3.759476 5.766799 1.452920 2.447378 14 N 1.334050 5.650506 7.863341 3.626269 4.745185 15 O 5.214596 1.413143 2.871461 2.861540 2.453790 16 O 4.630058 1.422004 2.862108 2.827066 3.405094 17 O 5.420744 1.360467 4.256083 3.669445 4.115638 18 O 4.120564 3.498057 5.002222 2.390949 1.410453 19 O 5.441277 4.151299 2.343747 3.618630 2.987460 20 O 3.518775 4.705211 5.370416 3.734224 4.853386 21 O 3.043977 2.390668 5.561033 2.466756 3.741108 22 O 7.517861 4.236319 1.412179 5.206337 4.369066 23 H 6.658988 3.029230 1.088797 4.518638 4.308264 24 H 6.995089 4.316702 1.088954 5.015755 4.638196 25 H 3.837383 3.820582 4.160599 2.154460 1.096338 26 H 5.770852 3.264976 2.787253 3.430201 2.157591 27 H 4.839091 3.283814 2.722066 3.438937 3.914015 28 H 3.022959 3.830550 4.144814 2.161808 2.684993 29 H 2.972907 3.223380 5.138344 2.836172 4.231439 30 H 3.676070 2.108933 5.139285 2.139199 2.580004 31 H 2.007680 5.296415 7.107528 3.768932 5.176423 32 H 2.007809 4.178484 6.333095 2.092549 2.650397 33 H 2.040574 5.996429 8.286417 3.946842 4.845185 34 H 2.042736 6.362526 8.549680 4.448160 5.651951 35 H 4.926951 4.213129 5.182840 3.222368 1.947025 36 H 4.845731 4.342082 3.208206 3.242532 2.595158 37 H 4.203736 4.891375 5.576124 4.352949 5.516612 38 H 7.393433 3.866169 1.939104 5.000524 4.083775 39 H 5.025865 1.829139 5.030547 3.672718 4.420559 6 7 8 9 10 6 C 0.000000 7 C 1.539634 0.000000 8 C 2.442910 1.545602 0.000000 9 C 2.897303 2.534132 1.529546 0.000000 10 C 4.322012 3.894973 2.533084 1.519981 0.000000 11 C 2.892524 3.585380 2.931492 2.549540 3.072825 12 N 5.079012 4.953205 3.789553 2.420307 1.460674 13 N 3.780479 4.309579 3.760764 2.424284 2.846721 14 N 6.062158 6.425005 5.583128 4.115370 3.669715 15 O 1.421407 2.394829 2.777410 3.424842 4.564046 16 O 2.761905 2.396772 1.415408 2.415939 3.001204 17 O 3.525314 4.013536 3.524282 4.102974 4.557532 18 O 2.462711 3.800905 4.209138 3.715462 4.894839 19 O 2.461206 1.413396 2.467778 2.994382 4.355887 20 O 5.189473 4.385914 3.058348 2.401828 1.402709 21 O 4.160056 4.602574 3.581463 3.069386 2.901981 22 O 2.905746 2.481501 3.780498 4.994874 6.288942 23 H 2.939052 2.159597 2.569875 4.051974 5.006671 24 H 3.439014 2.118568 2.877088 4.226925 5.271362 25 H 2.165598 2.722937 3.240574 2.669233 4.059586 26 H 1.089948 2.175910 3.417706 3.906421 5.371842 27 H 3.414643 2.178632 1.090373 2.164459 2.718716 28 H 3.257019 2.733564 2.153939 1.093967 2.101691 29 H 4.521526 4.188193 2.711035 2.149829 1.089300 30 H 3.065127 4.143524 3.825513 3.454226 4.098520 31 H 6.059971 5.860148 4.605079 3.334828 2.100107 32 H 4.087412 4.899796 4.553735 3.339124 3.832087 33 H 6.261131 6.825530 6.154139 4.712673 4.498510 34 H 6.911310 7.141240 6.169119 4.710571 3.978433 35 H 2.733999 4.081670 4.776219 4.398547 5.681498 36 H 2.600889 1.977861 2.741958 2.744024 4.121567 37 H 5.678312 4.802183 3.369705 3.045123 1.937115 38 H 2.585603 2.688605 3.951401 5.064549 6.384872 39 H 4.133887 4.610539 3.861676 4.152708 4.315526 11 12 13 14 15 11 C 0.000000 12 N 3.455431 0.000000 13 N 2.468827 2.310778 0.000000 14 N 4.218831 2.301063 2.303598 0.000000 15 O 2.441560 5.383427 4.211120 6.371906 0.000000 16 O 2.450784 4.224590 4.160065 5.907002 2.316807 17 O 2.368248 5.388117 4.820042 6.474168 2.249141 18 O 2.900720 4.945559 2.795013 4.908769 2.966068 19 O 4.629855 5.267298 4.664366 6.673215 3.662750 20 O 4.414520 2.304980 4.032017 4.569946 5.573120 21 O 1.339215 3.120853 2.901493 3.928041 3.609646 22 O 5.427462 7.404147 6.566340 8.785289 3.249647 23 H 4.417650 6.299347 5.958618 7.972709 2.735196 24 H 5.423779 6.552839 6.335436 8.317690 3.911567 25 H 3.467730 4.304486 2.706310 4.850632 3.382423 26 H 3.840929 6.072473 4.586715 6.889853 2.025448 27 H 3.894601 4.114041 4.572828 6.154994 3.747675 28 H 3.499074 2.701208 2.689213 4.253102 4.129178 29 H 2.799230 2.079537 3.327440 4.088614 4.418698 30 H 1.108215 4.267103 2.767312 4.518562 2.523434 31 H 4.286371 1.005850 3.204788 2.476896 6.302008 32 H 2.812791 3.201670 1.007784 2.485121 4.462545 33 H 4.501708 3.216142 2.527777 1.002574 6.577835 34 H 4.974268 2.527421 3.219073 1.002422 7.192870 35 H 3.810721 5.755648 3.600036 5.665336 3.415279 36 H 4.495653 4.800589 4.057843 6.004279 3.923908 37 H 4.761572 2.932344 4.758238 5.214216 5.880289 38 H 5.052269 7.413953 6.355884 8.618207 2.695569 39 H 2.203560 4.989257 4.607994 5.975056 2.989131 16 17 18 19 20 16 O 0.000000 17 O 2.238135 0.000000 18 O 4.433195 4.496203 0.000000 19 O 3.664435 5.396942 4.264541 0.000000 20 O 3.770733 5.633215 6.045356 4.563251 0.000000 21 O 2.928467 2.713143 4.105239 5.631898 4.238644 22 O 4.030127 4.933730 5.206485 2.982196 6.697943 23 H 2.378643 3.563397 5.334653 3.267471 5.400554 24 H 3.471857 5.145450 5.845073 2.391146 5.312805 25 H 4.097293 5.130775 2.042527 2.611905 4.852380 26 H 3.745611 4.273714 2.675358 2.736170 6.182241 27 H 2.023404 4.260633 5.262759 2.750436 2.725622 28 H 3.350588 5.124421 3.963946 2.632747 2.501239 29 H 2.632968 3.898077 5.180215 4.934151 2.076138 30 H 3.338956 2.661235 2.395739 5.154568 5.457100 31 H 4.967474 6.087088 5.909795 6.149691 2.523945 32 H 4.839127 5.137198 2.456788 5.259898 5.037656 33 H 6.446480 6.796939 4.728665 7.061444 5.474491 34 H 6.486698 7.123876 5.894254 7.361898 4.670733 35 H 5.101942 5.196272 0.957302 4.351771 6.742651 36 H 4.004176 5.668435 3.842324 0.955851 4.395116 37 H 3.824176 5.637939 6.706173 5.124942 0.956157 38 H 3.980825 4.464354 4.709167 3.418004 6.980210 39 H 2.603606 0.974097 4.737051 5.937064 5.459858 21 22 23 24 25 21 O 0.000000 22 O 6.513160 0.000000 23 H 5.200376 2.069784 0.000000 24 H 6.259269 2.006022 1.766220 0.000000 25 H 4.588560 4.587870 4.777213 4.700617 0.000000 26 H 5.149632 2.595151 3.351376 3.675183 2.529899 27 H 4.321109 4.110388 2.745167 2.680337 4.086896 28 H 4.076009 5.180832 4.561484 4.316020 2.411143 29 H 2.289604 6.404066 4.871359 5.458955 4.689326 30 H 2.054233 5.697869 4.980577 6.047505 3.615815 31 H 3.707402 8.304240 7.089566 7.331800 5.288832 32 H 3.319201 6.971754 6.539660 6.993312 2.956737 33 H 4.351393 9.086213 8.434400 8.816498 4.952316 34 H 4.483304 9.552580 8.620919 8.931803 5.723973 35 H 5.047911 5.153423 5.645376 6.006015 2.225702 36 H 5.492820 3.797907 4.058637 3.332263 1.938148 37 H 4.416763 6.960667 5.447071 5.473237 5.626368 38 H 6.195125 0.958326 2.317929 2.806103 4.469484 39 H 2.069889 5.814457 4.359189 5.856638 5.434349 26 27 28 29 30 26 H 0.000000 27 H 4.290773 0.000000 28 H 4.097640 2.530179 0.000000 29 H 5.609785 2.916546 3.012809 0.000000 30 H 3.788928 4.855745 4.270114 3.876206 0.000000 31 H 7.066180 4.778338 3.565504 2.512650 5.095956 32 H 4.738870 5.448206 3.573853 4.214322 2.705037 33 H 6.984804 6.832664 4.825265 4.892271 4.560024 34 H 7.781181 6.612771 4.822024 4.361251 5.365133 35 H 2.561579 5.794681 4.488241 6.033728 3.282076 36 H 2.917697 3.146851 2.142968 4.844263 4.972200 37 H 6.695111 2.861259 3.328849 2.127704 5.851284 38 H 2.138956 4.487906 5.366026 6.425285 5.162544 39 H 4.972368 4.563291 5.227017 3.527899 2.561527 31 32 33 34 35 31 H 0.000000 32 H 4.002492 0.000000 33 H 3.476203 2.294275 0.000000 34 H 2.285686 3.484195 1.715877 0.000000 35 H 6.728022 3.218312 5.416973 6.656192 0.000000 36 H 5.697739 4.621530 6.345194 6.708921 3.927856 37 H 2.969073 5.752446 6.148089 5.232921 7.436071 38 H 8.343701 6.649026 8.840587 9.434846 4.639511 39 H 5.588206 4.922355 6.321113 6.552980 5.541105 36 37 38 39 36 H 0.000000 37 H 5.098260 0.000000 38 H 4.096327 7.262867 0.000000 39 H 6.101848 5.426059 5.377850 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.121559 0.094487 0.585868 2 6 0 0.824533 0.900146 -1.381920 3 6 0 3.291225 -1.085401 -0.044361 4 6 0 -0.744741 0.523626 0.464151 5 6 0 0.338765 0.999402 1.432453 6 6 0 1.709599 0.724524 0.785387 7 6 0 1.932038 -0.787453 0.598515 8 6 0 0.802779 -1.235099 -0.357138 9 6 0 -0.572241 -0.982879 0.263518 10 6 0 -1.700344 -1.552557 -0.580989 11 6 0 -0.583047 1.293876 -0.883838 12 7 0 -2.970530 -1.061721 -0.052521 13 7 0 -2.063178 0.771865 1.021896 14 7 0 -4.349230 0.538297 0.860726 15 8 0 1.825829 1.343668 -0.488799 16 8 0 0.935458 -0.505915 -1.562984 17 8 0 1.045078 1.477671 -2.593817 18 8 0 0.126039 2.364332 1.717220 19 8 0 1.933071 -1.497041 1.820878 20 8 0 -1.724925 -2.951889 -0.486879 21 8 0 -1.520899 1.068805 -1.812963 22 8 0 4.380423 -0.390102 0.525251 23 1 0 3.236268 -0.913740 -1.118136 24 1 0 3.490119 -2.142579 0.124864 25 1 0 0.260155 0.432814 2.367736 26 1 0 2.490973 1.150651 1.414559 27 1 0 0.916304 -2.289991 -0.608590 28 1 0 -0.632064 -1.495574 1.228054 29 1 0 -1.601067 -1.210411 -1.610384 30 1 0 -0.481042 2.360344 -0.600323 31 1 0 -3.793792 -1.507723 -0.420019 32 1 0 -2.215099 1.705416 1.369789 33 1 0 -4.489050 1.401251 1.351556 34 1 0 -5.163043 0.023041 0.583114 35 1 0 0.671349 2.618173 2.461954 36 1 0 1.174775 -1.275932 2.359161 37 1 0 -1.642629 -3.323400 -1.364058 38 1 0 4.254769 0.546531 0.366134 39 1 0 0.141013 1.549783 -2.949249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4938863 0.2581253 0.2445884 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.6611651390 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.6218614813 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53643 LenP2D= 111511. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.21D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999910 0.013287 0.001165 0.001421 Ang= 1.54 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17395392. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 5.89D-15 for 2403 2075. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1945 1754. Error on total polarization charges = 0.00894 SCF Done: E(RwB97XD) = -1195.57259112 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53643 LenP2D= 111511. 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 -0.000786892 -0.000462579 0.000653606 2 6 -0.000012766 0.000082095 0.000414737 3 6 0.001990652 -0.001285145 0.000902436 4 6 -0.000169060 0.000011923 -0.000203254 5 6 -0.000218592 -0.000320893 -0.000266590 6 6 -0.000168891 0.001061645 -0.000244019 7 6 0.000059194 -0.001612204 0.000461212 8 6 0.000007403 0.000011929 0.000464549 9 6 -0.000157877 -0.000095242 -0.000406182 10 6 0.000768133 0.000134944 0.000116425 11 6 -0.000166340 -0.000090058 -0.000227778 12 7 0.000293124 -0.000268573 -0.000575230 13 7 0.000634600 0.000670644 0.000306398 14 7 0.000045141 0.000359023 -0.000258602 15 8 -0.000131816 0.000223802 0.000108896 16 8 0.000312034 -0.000245052 -0.000287365 17 8 -0.000176218 -0.000672710 -0.000125989 18 8 0.000030084 0.000109261 0.000000309 19 8 -0.000037684 0.000255893 -0.000663374 20 8 -0.000503094 -0.000265633 0.000441141 21 8 -0.000193997 -0.000212706 0.000142837 22 8 -0.002123322 0.002342725 -0.003170250 23 1 -0.001058681 0.000393443 0.000275767 24 1 0.001060311 0.000265115 0.000212756 25 1 0.000102613 0.000023921 0.000078756 26 1 -0.000470576 0.000426797 -0.000462434 27 1 -0.000206664 -0.000047362 -0.000025749 28 1 -0.000145186 0.000073109 -0.000033978 29 1 -0.000181023 -0.000147499 -0.000029220 30 1 0.000133713 0.000092410 -0.000146092 31 1 -0.000153843 -0.000136919 -0.000046651 32 1 0.000062500 -0.000195563 -0.000293959 33 1 0.000094340 -0.000192250 0.000118341 34 1 0.000017102 -0.000157946 0.000110091 35 1 -0.000043291 -0.000018265 0.000040823 36 1 -0.000002937 0.000272267 -0.000149912 37 1 0.000001271 0.000267974 -0.000184476 38 1 0.001396493 -0.001297781 0.002895550 39 1 0.000100039 0.000645460 0.000056472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170250 RMS 0.000674842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173631 RMS 0.000327544 Search for a local minimum. Step number 30 out of a maximum of 234 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 29 30 DE= 9.59D-04 DEPred=-8.75D-04 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.19D+00 DXMaxT set to 7.50D-01 ITU= -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00234 0.00386 0.00455 0.00800 Eigenvalues --- 0.00819 0.00863 0.00922 0.01049 0.01275 Eigenvalues --- 0.01323 0.01636 0.01698 0.01955 0.02131 Eigenvalues --- 0.02572 0.02987 0.03186 0.03442 0.03668 Eigenvalues --- 0.04333 0.04370 0.04636 0.04754 0.04924 Eigenvalues --- 0.05041 0.05117 0.05293 0.05542 0.05878 Eigenvalues --- 0.05946 0.05982 0.06009 0.06242 0.06360 Eigenvalues --- 0.06509 0.06701 0.06902 0.07088 0.07410 Eigenvalues --- 0.07654 0.07771 0.08515 0.08779 0.09217 Eigenvalues --- 0.10065 0.10385 0.10785 0.11435 0.11983 Eigenvalues --- 0.12719 0.13000 0.13629 0.13863 0.14074 Eigenvalues --- 0.15161 0.15629 0.15774 0.15961 0.16024 Eigenvalues --- 0.16115 0.16267 0.16470 0.17121 0.18564 Eigenvalues --- 0.19093 0.20713 0.22796 0.23164 0.24087 Eigenvalues --- 0.25066 0.25418 0.26024 0.26119 0.27160 Eigenvalues --- 0.28443 0.28993 0.30564 0.31118 0.32053 Eigenvalues --- 0.33056 0.34459 0.35376 0.36503 0.36821 Eigenvalues --- 0.37103 0.37177 0.37232 0.37260 0.37292 Eigenvalues --- 0.37325 0.37450 0.37901 0.39560 0.40386 Eigenvalues --- 0.40770 0.41701 0.45225 0.47109 0.47688 Eigenvalues --- 0.47991 0.48087 0.49767 0.52371 0.54609 Eigenvalues --- 0.55412 0.55499 0.55814 0.56403 0.59799 Eigenvalues --- 0.66545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 RFO step: Lambda=-1.99793433D-03. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40154 0.59846 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02323080 RMS(Int)= 0.02816322 Iteration 2 RMS(Cart)= 0.02032782 RMS(Int)= 0.00706549 Iteration 3 RMS(Cart)= 0.00669547 RMS(Int)= 0.00023017 Iteration 4 RMS(Cart)= 0.00022480 RMS(Int)= 0.00000696 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51210 0.00003 0.00021 0.00063 0.00085 2.51295 R2 2.51350 -0.00083 -0.00058 -0.00193 -0.00250 2.51100 R3 2.52099 -0.00003 -0.00002 0.00068 0.00066 2.52165 R4 2.91801 0.00015 0.00031 0.00013 0.00044 2.91845 R5 2.67045 -0.00024 -0.00317 -0.00033 -0.00350 2.66695 R6 2.68720 0.00054 0.00221 0.00065 0.00285 2.69005 R7 2.57091 -0.00007 0.00077 -0.00066 0.00011 2.57102 R8 2.89656 0.00079 -0.00460 -0.00094 -0.00554 2.89102 R9 2.66863 -0.00034 0.00097 0.00103 0.00200 2.67063 R10 2.05753 0.00017 -0.00085 -0.00007 -0.00092 2.05661 R11 2.05782 0.00070 0.00332 0.00118 0.00450 2.06232 R12 2.88946 -0.00020 0.00091 -0.00014 0.00077 2.89023 R13 2.89046 -0.00017 -0.00073 0.00024 -0.00048 2.88997 R14 2.94973 -0.00002 -0.00148 0.00177 0.00030 2.95003 R15 2.74562 -0.00028 0.00086 -0.00151 -0.00065 2.74497 R16 2.91131 -0.00024 -0.00153 0.00087 -0.00065 2.91065 R17 2.66537 0.00004 0.00040 0.00017 0.00057 2.66594 R18 2.07178 -0.00007 -0.00015 -0.00018 -0.00032 2.07146 R19 2.90949 0.00107 0.00336 0.00022 0.00359 2.91307 R20 2.68607 0.00005 0.00083 -0.00018 0.00065 2.68672 R21 2.05970 -0.00000 -0.00077 -0.00036 -0.00113 2.05857 R22 2.92076 -0.00045 -0.00202 0.00057 -0.00146 2.91931 R23 2.67093 0.00052 0.00030 0.00084 0.00114 2.67207 R24 2.89042 0.00006 0.00063 0.00018 0.00081 2.89123 R25 2.67473 -0.00013 -0.00023 -0.00076 -0.00100 2.67374 R26 2.06051 -0.00019 -0.00027 -0.00010 -0.00038 2.06013 R27 2.87235 -0.00014 -0.00015 -0.00008 -0.00023 2.87211 R28 2.06730 -0.00001 0.00006 0.00016 0.00022 2.06752 R29 2.76027 -0.00009 -0.00065 0.00205 0.00140 2.76168 R30 2.65074 -0.00055 0.00056 -0.00299 -0.00243 2.64830 R31 2.05848 -0.00008 -0.00024 0.00007 -0.00017 2.05831 R32 2.53075 -0.00023 0.00017 0.00018 0.00035 2.53110 R33 2.09422 -0.00015 -0.00026 -0.00015 -0.00041 2.09381 R34 1.90078 -0.00019 -0.00013 -0.00010 -0.00024 1.90055 R35 1.90444 -0.00008 0.00004 -0.00015 -0.00012 1.90432 R36 1.89459 -0.00014 -0.00011 -0.00020 -0.00031 1.89428 R37 1.89430 -0.00014 -0.00004 -0.00032 -0.00035 1.89395 R38 1.84078 0.00065 0.00007 0.00154 0.00160 1.84238 R39 1.80904 0.00002 0.00002 0.00003 0.00004 1.80908 R40 1.80630 0.00027 0.00001 0.00005 0.00006 1.80636 R41 1.80687 -0.00009 0.00000 -0.00025 -0.00025 1.80663 R42 1.81097 -0.00051 -0.00187 -0.00068 -0.00255 1.80843 A1 2.10594 0.00009 0.00069 -0.00069 -0.00000 2.10594 A2 2.08615 -0.00016 -0.00066 -0.00026 -0.00093 2.08523 A3 2.08898 0.00006 0.00007 0.00083 0.00090 2.08989 A4 1.94121 -0.00024 0.00006 0.00040 0.00046 1.94167 A5 1.94368 -0.00001 0.00075 -0.00061 0.00014 1.94382 A6 1.90378 0.00012 -0.00115 0.00053 -0.00062 1.90316 A7 1.91297 0.00015 0.00006 -0.00032 -0.00025 1.91272 A8 1.89114 -0.00004 0.00068 0.00017 0.00085 1.89199 A9 1.86887 0.00003 -0.00043 -0.00016 -0.00060 1.86827 A10 2.00320 -0.00030 -0.02378 -0.00412 -0.02789 1.97531 A11 1.91583 0.00054 -0.00195 -0.00110 -0.00302 1.91281 A12 1.86032 -0.00078 0.00450 -0.00181 0.00267 1.86299 A13 1.93810 -0.00042 0.00104 0.00009 0.00116 1.93926 A14 1.84880 0.00084 0.02051 0.00669 0.02716 1.87596 A15 1.89182 0.00014 0.00143 0.00071 0.00214 1.89396 A16 1.88559 0.00002 0.00064 -0.00036 0.00028 1.88586 A17 1.89646 0.00001 0.00092 -0.00076 0.00016 1.89662 A18 1.92492 -0.00002 -0.00077 0.00105 0.00028 1.92520 A19 1.94020 -0.00002 -0.00122 0.00036 -0.00085 1.93935 A20 1.89755 -0.00002 -0.00088 0.00054 -0.00034 1.89721 A21 1.91899 0.00004 0.00128 -0.00081 0.00047 1.91946 A22 1.88497 -0.00012 -0.00006 0.00027 0.00021 1.88518 A23 1.89874 -0.00004 -0.00154 0.00004 -0.00150 1.89724 A24 1.90565 0.00003 0.00044 0.00030 0.00074 1.90639 A25 1.97324 0.00005 0.00167 -0.00002 0.00165 1.97489 A26 1.90700 0.00003 -0.00110 -0.00052 -0.00163 1.90537 A27 1.89343 0.00004 0.00057 -0.00004 0.00053 1.89396 A28 1.93344 0.00009 -0.00243 -0.00003 -0.00246 1.93098 A29 1.95147 0.00015 -0.00136 0.00044 -0.00092 1.95055 A30 1.90253 -0.00047 0.00489 -0.00059 0.00430 1.90684 A31 1.88299 -0.00013 0.00220 -0.00015 0.00206 1.88504 A32 1.92882 0.00033 -0.00232 0.00030 -0.00202 1.92680 A33 1.86350 0.00004 -0.00104 0.00005 -0.00099 1.86252 A34 1.94971 0.00116 -0.00025 0.00125 0.00100 1.95070 A35 1.90949 -0.00066 0.00211 0.00038 0.00249 1.91197 A36 1.83847 0.00014 -0.00052 -0.00000 -0.00052 1.83795 A37 1.82752 -0.00017 0.00053 -0.00050 0.00004 1.82756 A38 1.96943 -0.00043 0.00039 -0.00048 -0.00010 1.96934 A39 1.97128 -0.00002 -0.00219 -0.00058 -0.00277 1.96851 A40 1.93709 -0.00007 -0.00229 -0.00003 -0.00232 1.93478 A41 1.88500 0.00012 0.00100 0.00015 0.00116 1.88616 A42 1.92487 -0.00012 0.00043 -0.00025 0.00018 1.92505 A43 1.92305 0.00009 0.00116 0.00040 0.00157 1.92462 A44 1.92485 -0.00010 -0.00070 -0.00029 -0.00099 1.92386 A45 1.86731 0.00009 0.00055 0.00002 0.00057 1.86788 A46 1.89338 0.00019 0.00055 -0.00011 0.00045 1.89383 A47 1.93726 0.00008 0.00164 -0.00113 0.00050 1.93776 A48 1.91747 -0.00011 -0.00016 -0.00062 -0.00078 1.91670 A49 1.96054 -0.00023 0.00015 0.00012 0.00027 1.96081 A50 1.90673 0.00005 0.00063 0.00107 0.00170 1.90843 A51 1.84797 0.00000 -0.00288 0.00069 -0.00219 1.84578 A52 1.89487 -0.00023 -0.00036 -0.00209 -0.00245 1.89242 A53 1.92796 0.00001 -0.00202 0.00061 -0.00140 1.92656 A54 1.91738 0.00002 0.00104 -0.00169 -0.00065 1.91673 A55 1.87100 0.00005 0.00076 0.00111 0.00186 1.87286 A56 1.89189 0.00012 0.00098 -0.00024 0.00074 1.89263 A57 1.95880 0.00003 -0.00036 0.00221 0.00185 1.96064 A58 1.82055 0.00008 -0.00018 0.00022 0.00005 1.82060 A59 1.95166 -0.00021 -0.00017 -0.00038 -0.00055 1.95111 A60 1.81728 0.00014 -0.00094 0.00131 0.00038 1.81766 A61 2.03048 0.00014 0.00106 0.00047 0.00153 2.03201 A62 1.83742 -0.00010 0.00043 -0.00146 -0.00104 1.83638 A63 1.98633 -0.00004 -0.00038 -0.00007 -0.00045 1.98588 A64 2.17100 -0.00001 0.00042 -0.00163 -0.00123 2.16977 A65 2.05796 -0.00007 -0.00103 -0.00013 -0.00116 2.05680 A66 2.01590 0.00006 0.00116 -0.00083 0.00031 2.01621 A67 2.10507 0.00008 -0.00046 0.00300 0.00252 2.10759 A68 2.05440 0.00001 -0.00041 0.00336 0.00292 2.05732 A69 2.01261 -0.00002 -0.00080 0.00191 0.00107 2.01368 A70 2.11245 -0.00017 -0.00033 -0.00098 -0.00128 2.11118 A71 2.11653 -0.00004 -0.00001 -0.00050 -0.00047 2.11606 A72 2.05419 0.00021 0.00017 0.00147 0.00167 2.05587 A73 1.95185 -0.00000 0.00077 0.00010 0.00087 1.95272 A74 1.97535 -0.00013 -0.00101 0.00045 -0.00056 1.97480 A75 1.77829 0.00014 0.00064 -0.00145 -0.00082 1.77747 A76 1.90473 0.00006 -0.00090 0.00043 -0.00046 1.90426 A77 1.95015 -0.00015 -0.00152 0.00015 -0.00137 1.94878 A78 1.90133 0.00008 0.00001 0.00141 0.00142 1.90276 A79 1.88926 0.00105 0.00184 0.00259 0.00443 1.89369 D1 -0.23556 -0.00018 0.00239 -0.00612 -0.00374 -0.23930 D2 -3.06937 -0.00010 0.00008 0.00416 0.00423 -3.06514 D3 2.97599 -0.00006 0.00073 -0.00412 -0.00339 2.97260 D4 0.14218 0.00001 -0.00158 0.00617 0.00458 0.14676 D5 0.34883 0.00006 -0.00007 -0.00433 -0.00440 0.34443 D6 2.97873 0.00021 -0.00383 0.01387 0.01005 2.98878 D7 -2.86284 -0.00006 0.00157 -0.00638 -0.00482 -2.86766 D8 -0.23294 0.00009 -0.00219 0.01182 0.00963 -0.22331 D9 3.12765 -0.00004 -0.00771 0.00091 -0.00680 3.12085 D10 -0.01593 -0.00008 0.00922 -0.00028 0.00895 -0.00699 D11 0.05533 0.00007 -0.00938 0.00296 -0.00642 0.04891 D12 -3.08826 0.00003 0.00756 0.00177 0.00933 -3.07893 D13 -1.10338 -0.00004 0.00090 0.00001 0.00091 -1.10246 D14 2.97132 -0.00015 -0.00019 -0.00049 -0.00068 2.97064 D15 0.81919 -0.00007 0.00096 -0.00103 -0.00007 0.81912 D16 1.03599 -0.00003 0.00156 -0.00055 0.00102 1.03700 D17 -1.17251 -0.00014 0.00047 -0.00105 -0.00058 -1.17308 D18 2.95855 -0.00006 0.00162 -0.00159 0.00004 2.95859 D19 3.09491 0.00007 0.00076 -0.00078 -0.00002 3.09489 D20 0.88642 -0.00003 -0.00033 -0.00128 -0.00162 0.88480 D21 -1.26571 0.00005 0.00082 -0.00182 -0.00100 -1.26671 D22 1.10680 -0.00001 0.00124 -0.00068 0.00056 1.10735 D23 -1.05018 0.00007 0.00020 0.00004 0.00024 -1.04994 D24 -3.08397 -0.00003 0.00030 0.00032 0.00062 -3.08336 D25 -1.12092 0.00011 0.00221 -0.00045 0.00176 -1.11916 D26 1.03461 -0.00010 0.00284 -0.00058 0.00226 1.03687 D27 3.08241 -0.00005 0.00344 -0.00064 0.00280 3.08521 D28 -0.49330 -0.00012 0.00021 -0.00044 -0.00023 -0.49353 D29 -2.60899 0.00012 0.00041 -0.00135 -0.00093 -2.60992 D30 1.61211 -0.00005 0.00021 -0.00097 -0.00075 1.61136 D31 0.81910 -0.00019 0.06334 -0.00553 0.05779 0.87689 D32 2.83440 -0.00013 0.06513 -0.00518 0.05994 2.89434 D33 -1.32502 -0.00044 0.06335 -0.00566 0.05767 -1.26734 D34 -1.37799 0.00017 0.08117 -0.00153 0.07964 -1.29835 D35 0.63732 0.00023 0.08296 -0.00118 0.08178 0.71910 D36 2.76109 -0.00008 0.08118 -0.00167 0.07952 2.84060 D37 2.85987 0.00016 0.07798 -0.00079 0.07719 2.93706 D38 -1.40801 0.00022 0.07977 -0.00045 0.07933 -1.32868 D39 0.71576 -0.00009 0.07799 -0.00093 0.07707 0.79282 D40 -1.13012 -0.00217 -0.37593 -0.07536 -0.45128 -1.58139 D41 1.05538 -0.00204 -0.39589 -0.08006 -0.47596 0.57941 D42 3.10574 -0.00160 -0.38127 -0.07527 -0.45655 2.64919 D43 1.07921 0.00003 -0.00032 -0.00003 -0.00036 1.07886 D44 -3.05612 0.00000 0.00074 0.00013 0.00087 -3.05524 D45 -0.99263 0.00005 0.00079 0.00027 0.00106 -0.99157 D46 -1.02763 0.00005 0.00024 0.00018 0.00042 -1.02721 D47 1.12023 0.00002 0.00130 0.00034 0.00165 1.12187 D48 -3.09947 0.00006 0.00135 0.00049 0.00183 -3.09764 D49 -3.13221 0.00001 -0.00144 0.00101 -0.00044 -3.13265 D50 -0.98436 -0.00002 -0.00038 0.00117 0.00079 -0.98357 D51 1.07913 0.00002 -0.00033 0.00132 0.00098 1.08011 D52 -1.07766 -0.00014 0.00071 -0.00036 0.00035 -1.07731 D53 3.04348 -0.00004 -0.00094 0.00031 -0.00063 3.04285 D54 1.00559 -0.00002 0.00172 0.00051 0.00223 1.00782 D55 1.00165 -0.00014 0.00152 -0.00129 0.00022 1.00187 D56 -1.16040 -0.00003 -0.00013 -0.00063 -0.00076 -1.16115 D57 3.08490 -0.00002 0.00252 -0.00042 0.00210 3.08700 D58 3.11641 -0.00011 0.00177 -0.00172 0.00005 3.11646 D59 0.95437 -0.00001 0.00011 -0.00105 -0.00093 0.95344 D60 -1.08352 0.00000 0.00277 -0.00085 0.00193 -1.08159 D61 1.06921 0.00010 -0.00167 -0.00002 -0.00169 1.06752 D62 -3.05561 -0.00001 -0.00135 -0.00004 -0.00138 -3.05700 D63 -0.83863 -0.00004 -0.00073 -0.00101 -0.00174 -0.84037 D64 -1.00359 0.00009 -0.00230 0.00068 -0.00162 -1.00521 D65 1.15478 -0.00002 -0.00198 0.00066 -0.00131 1.15346 D66 -2.91143 -0.00005 -0.00136 -0.00031 -0.00167 -2.91310 D67 -3.10574 0.00011 -0.00126 0.00030 -0.00095 -3.10669 D68 -0.94737 -0.00000 -0.00093 0.00029 -0.00065 -0.94802 D69 1.26961 -0.00004 -0.00032 -0.00069 -0.00101 1.26860 D70 -2.77414 0.00006 -0.00030 0.00668 0.00639 -2.76775 D71 0.86759 -0.00010 0.00327 -0.01150 -0.00822 0.85937 D72 -0.70970 0.00005 -0.00050 0.00718 0.00669 -0.70301 D73 2.93203 -0.00010 0.00307 -0.01100 -0.00792 2.92411 D74 1.41802 0.00004 -0.00176 0.00747 0.00571 1.42374 D75 -1.22343 -0.00012 0.00181 -0.01071 -0.00890 -1.23232 D76 -1.11715 0.00003 -0.00032 -0.00008 -0.00039 -1.11754 D77 0.98383 0.00002 -0.00009 0.00000 -0.00009 0.98374 D78 3.04003 -0.00013 0.00091 -0.00004 0.00087 3.04090 D79 3.06423 0.00012 0.00060 -0.00029 0.00031 3.06454 D80 -1.11798 0.00011 0.00083 -0.00021 0.00062 -1.11736 D81 0.93823 -0.00004 0.00183 -0.00026 0.00158 0.93980 D82 0.95383 0.00002 -0.00044 0.00014 -0.00030 0.95353 D83 3.05481 0.00001 -0.00022 0.00022 0.00000 3.05481 D84 -1.17217 -0.00014 0.00079 0.00018 0.00096 -1.17121 D85 2.92362 0.00009 0.01496 0.00644 0.02140 2.94502 D86 -1.26563 -0.00005 0.01489 0.00679 0.02169 -1.24395 D87 0.85244 0.00005 0.01498 0.00609 0.02107 0.87351 D88 -3.14152 -0.00027 0.00643 0.00072 0.00714 -3.13438 D89 1.07675 0.00003 0.00373 -0.00009 0.00364 1.08039 D90 -1.07394 0.00042 0.00585 0.00125 0.00710 -1.06684 D91 1.00038 -0.00042 0.00819 0.00029 0.00848 1.00886 D92 -1.06453 -0.00012 0.00549 -0.00051 0.00498 -1.05956 D93 3.06796 0.00027 0.00761 0.00083 0.00843 3.07639 D94 -1.03101 -0.00058 0.00943 0.00015 0.00958 -1.02143 D95 -3.09592 -0.00028 0.00673 -0.00065 0.00608 -3.08985 D96 1.03657 0.00011 0.00885 0.00069 0.00953 1.04610 D97 -1.02522 -0.00019 -0.00180 0.00085 -0.00094 -1.02616 D98 1.10498 -0.00008 -0.00420 0.00099 -0.00321 1.10177 D99 -3.10465 0.00027 -0.00633 0.00129 -0.00504 -3.10969 D100 3.11917 -0.00076 -0.00411 -0.00195 -0.00606 3.11311 D101 -1.05429 -0.00062 -0.00343 -0.00137 -0.00480 -1.05909 D102 0.98066 -0.00050 -0.00196 -0.00140 -0.00335 0.97731 D103 -1.07199 0.00017 -0.00304 -0.00057 -0.00361 -1.07560 D104 1.03774 0.00031 -0.00236 0.00001 -0.00235 1.03539 D105 3.07270 0.00042 -0.00089 -0.00001 -0.00090 3.07179 D106 1.07751 -0.00049 -0.00349 -0.00185 -0.00534 1.07218 D107 -3.09595 -0.00034 -0.00281 -0.00127 -0.00408 -3.10002 D108 -1.06099 -0.00023 -0.00134 -0.00129 -0.00263 -1.06362 D109 2.99858 0.00074 0.04794 0.00937 0.05731 3.05589 D110 0.86715 -0.00053 0.04838 0.00811 0.05649 0.92364 D111 -1.20146 0.00002 0.04896 0.00952 0.05847 -1.14298 D112 1.10525 0.00016 0.00069 0.00091 0.00160 1.10686 D113 -3.02987 0.00025 0.00326 -0.00052 0.00274 -3.02713 D114 -0.98473 0.00015 0.00019 0.00110 0.00128 -0.98345 D115 -0.98187 0.00001 0.00015 0.00047 0.00063 -0.98125 D116 1.16619 0.00009 0.00272 -0.00096 0.00176 1.16795 D117 -3.07186 -0.00001 -0.00035 0.00066 0.00031 -3.07155 D118 -3.03942 -0.00011 -0.00080 0.00038 -0.00043 -3.03985 D119 -0.89136 -0.00002 0.00177 -0.00106 0.00070 -0.89065 D120 1.15378 -0.00012 -0.00131 0.00056 -0.00075 1.15303 D121 -1.05691 -0.00019 -0.00186 0.00035 -0.00151 -1.05841 D122 1.06155 -0.00015 -0.00332 0.00066 -0.00267 1.05888 D123 -3.12891 -0.00015 -0.00319 0.00055 -0.00264 -3.13155 D124 -0.84017 -0.00002 0.00168 -0.00768 -0.00599 -0.84616 D125 -2.88707 0.00006 0.00213 -0.00813 -0.00600 -2.89306 D126 1.22594 0.00000 0.00326 -0.01017 -0.00692 1.21902 D127 -2.96338 -0.00016 -0.00032 -0.00681 -0.00712 -2.97050 D128 1.27290 -0.00009 0.00013 -0.00726 -0.00713 1.26578 D129 -0.89727 -0.00014 0.00126 -0.00931 -0.00805 -0.90532 D130 1.23993 -0.00010 0.00065 -0.00862 -0.00796 1.23197 D131 -0.80697 -0.00003 0.00109 -0.00906 -0.00797 -0.81493 D132 -2.97714 -0.00008 0.00222 -0.01111 -0.00889 -2.98603 D133 0.49511 0.00011 -0.00371 0.01206 0.00834 0.50345 D134 -2.94762 0.00002 -0.00179 0.00211 0.00031 -2.94730 D135 2.57808 0.00002 -0.00588 0.01226 0.00638 2.58446 D136 -0.86465 -0.00007 -0.00396 0.00232 -0.00165 -0.86629 D137 -1.58705 0.00015 -0.00531 0.01540 0.01009 -1.57696 D138 1.25341 0.00005 -0.00339 0.00546 0.00206 1.25547 D139 -2.14050 -0.00028 -0.01440 -0.01561 -0.03002 -2.17052 D140 2.08111 -0.00003 -0.01331 -0.01409 -0.02740 2.05372 D141 0.00574 -0.00022 -0.01478 -0.01578 -0.03057 -0.02483 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.365581 0.001800 NO RMS Displacement 0.042241 0.001200 NO Predicted change in Energy=-1.501260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.690322 -0.815403 -2.124328 2 6 0 -4.974514 -3.568932 1.406531 3 6 0 -3.789705 -6.701461 0.600115 4 6 0 -5.202119 -2.854369 -0.928357 5 6 0 -6.073319 -4.086023 -1.179840 6 6 0 -5.670964 -5.169881 -0.162129 7 6 0 -4.213534 -5.616535 -0.391739 8 6 0 -3.371216 -4.343165 -0.156081 9 6 0 -3.743297 -3.250427 -1.160220 10 6 0 -2.827949 -2.040971 -1.063679 11 6 0 -5.427919 -2.373895 0.539687 12 7 0 -3.392079 -0.968310 -1.880312 13 7 0 -5.549796 -1.792868 -1.856966 14 7 0 -5.120040 0.300194 -2.717129 15 8 0 -5.781935 -4.703303 1.176290 16 8 0 -3.610516 -3.896976 1.165107 17 8 0 -5.076385 -3.228616 2.719858 18 8 0 -7.429155 -3.708824 -1.081583 19 8 0 -4.007591 -6.180221 -1.672067 20 8 0 -1.563552 -2.342702 -1.587361 21 8 0 -4.812733 -1.238962 0.896716 22 8 0 -4.705185 -7.775531 0.674356 23 1 0 -3.626882 -6.256740 1.579977 24 1 0 -2.841151 -7.103417 0.239991 25 1 0 -5.888154 -4.458174 -2.194138 26 1 0 -6.347340 -6.018737 -0.255095 27 1 0 -2.308219 -4.574373 -0.227220 28 1 0 -3.620565 -3.635479 -2.176929 29 1 0 -2.777222 -1.697663 -0.031234 30 1 0 -6.527792 -2.346253 0.670716 31 1 0 -2.788748 -0.178738 -2.035394 32 1 0 -6.533793 -1.588147 -1.930066 33 1 0 -6.091336 0.431095 -2.927549 34 1 0 -4.483182 1.029055 -2.977226 35 1 0 -7.977430 -4.422739 -1.407456 36 1 0 -4.316741 -5.600695 -2.366538 37 1 0 -0.899912 -2.160651 -0.923716 38 1 0 -5.345951 -7.581663 1.358199 39 1 0 -4.949729 -2.262504 2.686596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486608 0.000000 3 C 6.548235 3.444825 0.000000 4 C 2.418608 2.452367 4.373929 0.000000 5 C 3.674465 2.857283 3.901750 1.529446 0.000000 6 C 4.875794 2.347077 2.542811 2.483650 1.540252 7 C 5.126408 2.829407 1.529860 2.982418 2.534240 8 C 4.249605 2.368916 2.511678 2.482968 2.900959 9 C 2.784906 2.864534 3.874348 1.529308 2.475401 10 C 2.468893 3.611696 5.041166 2.513287 3.837728 11 C 3.173314 1.544380 4.627659 1.561087 2.510916 12 N 1.329797 4.480031 6.259365 2.782028 4.171312 13 N 1.328765 3.759755 5.764499 1.452576 2.447679 14 N 1.334402 5.656491 7.861112 3.627356 4.744565 15 O 5.215502 1.411288 2.879860 2.860818 2.453016 16 O 4.634917 1.423514 2.866438 2.828926 3.405865 17 O 5.425752 1.360523 4.267261 3.669515 4.115419 18 O 4.118302 3.497934 5.002957 2.390244 1.410754 19 O 5.426964 4.151089 2.341362 3.611273 2.982480 20 O 3.521032 4.701243 5.360932 3.732996 4.852137 21 O 3.053047 2.390574 5.565380 2.468208 3.742581 22 O 7.501749 4.278328 1.413237 5.199371 4.349977 23 H 6.667903 3.011729 1.088309 4.511013 4.279446 24 H 6.967680 4.290063 1.091335 4.999361 4.644082 25 H 3.835290 3.819726 4.152550 2.155234 1.096167 26 H 5.771865 3.263004 2.781904 3.431915 2.160006 27 H 4.837694 3.284689 2.720991 3.438700 3.914326 28 H 3.016616 3.831291 4.140148 2.161105 2.685736 29 H 2.969744 3.224424 5.144096 2.832476 4.229398 30 H 3.678596 2.109275 5.144895 2.138370 2.580291 31 H 2.007296 5.302626 7.105895 3.769468 5.175641 32 H 2.008297 4.181834 6.330704 2.092868 2.648445 33 H 2.040039 6.002645 8.283434 3.947372 4.843466 34 H 2.042637 6.371830 8.546295 4.449238 5.650058 35 H 4.932732 4.202976 5.173002 3.223611 1.947004 36 H 4.805960 4.335525 3.207878 3.224061 2.605389 37 H 4.197424 4.900581 5.593918 4.357780 5.526011 38 H 7.638070 4.030175 1.941995 5.253221 4.380662 39 H 5.030545 1.829190 5.040179 3.671769 4.420068 6 7 8 9 10 6 C 0.000000 7 C 1.541533 0.000000 8 C 2.443836 1.544832 0.000000 9 C 2.897653 2.531828 1.529973 0.000000 10 C 4.322685 3.893071 2.533569 1.519857 0.000000 11 C 2.892950 3.585667 2.931237 2.548715 3.072697 12 N 5.079239 4.949407 3.789862 2.418666 1.461416 13 N 3.780393 4.307309 3.760749 2.423504 2.845929 14 N 6.062448 6.421595 5.583739 4.114158 3.669964 15 O 1.421751 2.398456 2.777855 3.424350 4.564154 16 O 2.761755 2.396724 1.414881 2.417189 3.004106 17 O 3.525321 4.016057 3.524323 4.102757 4.558632 18 O 2.464005 3.802035 4.210204 3.715086 4.894196 19 O 2.463231 1.413999 2.465352 2.985889 4.346847 20 O 5.186045 4.378344 3.052550 2.399521 1.401422 21 O 4.160509 4.602423 3.580842 3.069311 2.902712 22 O 2.902041 2.457548 3.774948 4.976692 6.279327 23 H 2.897320 2.154457 2.596350 4.069417 5.039833 24 H 3.450812 2.119749 2.838456 4.197617 5.227627 25 H 2.163969 2.719337 3.240660 2.669841 4.060254 26 H 1.089350 2.175676 3.416820 3.906896 5.372387 27 H 3.415687 2.177933 1.090174 2.163971 2.718070 28 H 3.258519 2.731867 2.155648 1.094086 2.100005 29 H 4.521855 4.189333 2.714240 2.149182 1.089209 30 H 3.066050 4.144798 3.825602 3.453010 4.097581 31 H 6.060347 5.856727 4.605816 3.333521 2.100876 32 H 4.086428 4.896730 4.554014 3.338069 3.832618 33 H 6.260607 6.821312 6.154157 4.710662 4.498313 34 H 6.911035 7.135917 6.168960 4.707749 3.978256 35 H 2.725591 4.077222 4.773833 4.400378 5.684026 36 H 2.622774 1.977557 2.713212 2.703295 4.072539 37 H 5.691961 4.817284 3.385258 3.054240 1.936811 38 H 2.869446 2.864677 4.084175 5.260279 6.550197 39 H 4.133794 4.611687 3.860268 4.150839 4.314579 11 12 13 14 15 11 C 0.000000 12 N 3.460738 0.000000 13 N 2.469087 2.310018 0.000000 14 N 4.225209 2.301133 2.303363 0.000000 15 O 2.440642 5.385573 4.210125 6.374308 0.000000 16 O 2.452322 4.230765 4.161850 5.913261 2.316322 17 O 2.367968 5.395131 4.820042 6.481916 2.248356 18 O 2.900948 4.944327 2.793582 4.907062 2.966532 19 O 4.625723 5.252260 4.654186 6.657738 3.666432 20 O 4.411195 2.306141 4.033007 4.572733 5.568209 21 O 1.339401 3.131038 2.903935 3.939964 3.608208 22 O 5.451436 7.388425 6.550817 8.768786 3.293921 23 H 4.404819 6.324257 5.952842 7.980478 2.687077 24 H 5.399034 6.514503 6.319487 8.291644 3.909656 25 H 3.468405 4.302095 2.707771 4.848256 3.380999 26 H 3.842121 6.073031 4.589121 6.891790 2.024578 27 H 3.893941 4.112317 4.571723 6.153648 3.748755 28 H 3.498303 2.693321 2.686916 4.246147 4.129872 29 H 2.794537 2.080647 3.321072 4.085861 4.418176 30 H 1.107995 4.270734 2.766205 4.523599 2.523409 31 H 4.291268 1.005725 3.203224 2.475695 6.304424 32 H 2.817807 3.202661 1.007723 2.486765 4.463063 33 H 4.508859 3.215746 2.526940 1.002410 6.580217 34 H 4.984102 2.526498 3.218058 1.002236 7.197109 35 H 3.806459 5.760392 3.607171 5.673272 3.402155 36 H 4.482533 4.748727 4.034803 5.965626 3.937479 37 H 4.763389 2.923636 4.756852 5.203996 5.891455 38 H 5.272336 7.618530 6.624875 8.875979 2.916870 39 H 2.202337 4.995784 4.607015 5.983032 2.988492 16 17 18 19 20 16 O 0.000000 17 O 2.238913 0.000000 18 O 4.434527 4.496341 0.000000 19 O 3.663391 5.398454 4.261875 0.000000 20 O 3.765887 5.628230 6.043790 4.550501 0.000000 21 O 2.929573 2.711472 4.106038 5.626983 4.236278 22 O 4.059843 4.999631 5.200139 2.921875 6.670895 23 H 2.396012 3.545410 5.294625 3.275146 5.441420 24 H 3.424766 5.114695 5.858294 2.422569 5.256984 25 H 4.097207 5.130121 2.043035 2.602791 4.852378 26 H 3.742867 4.272055 2.681251 2.740129 6.178413 27 H 2.023220 4.261347 5.263373 2.748490 2.717511 28 H 3.352265 5.124790 3.963650 2.623049 2.500033 29 H 2.638672 3.898523 5.175759 4.929449 2.076198 30 H 3.340609 2.661603 2.395748 5.151637 5.453678 31 H 4.974314 6.094872 5.908016 6.134769 2.526772 32 H 4.843174 5.141689 2.453338 5.247419 5.038858 33 H 6.452635 6.805646 4.726127 7.044695 5.476393 34 H 6.495094 7.136975 5.892344 7.341886 4.671692 35 H 5.095532 5.184276 0.957326 4.349527 6.745127 36 H 3.984210 5.663502 3.862307 0.955884 4.336091 37 H 3.837366 5.644388 6.712137 5.135625 0.956025 38 H 4.077491 4.569004 5.029031 3.596909 7.101378 39 H 2.603828 0.974946 4.736936 5.935830 5.453378 21 22 23 24 25 21 O 0.000000 22 O 6.541233 0.000000 23 H 5.201075 2.071137 0.000000 24 H 6.221756 2.028554 1.769123 0.000000 25 H 4.590559 4.542305 4.753118 4.712380 0.000000 26 H 5.150528 2.578154 3.290140 3.703377 2.531027 27 H 4.319813 4.099475 2.799142 2.626474 4.086343 28 H 4.075763 5.142592 4.580981 4.298323 2.412277 29 H 2.283594 6.415245 4.909492 5.412931 4.687906 30 H 2.053922 5.727038 4.953175 6.033859 3.616177 31 H 3.717238 8.290159 7.121481 7.289122 5.286311 32 H 3.327863 6.957768 6.524285 6.983048 2.953580 33 H 4.364507 9.068839 8.433176 8.795787 4.948143 34 H 4.501103 9.534362 8.636212 8.898531 5.718116 35 H 5.045884 5.126670 5.587091 6.023411 2.232756 36 H 5.469877 3.758702 4.059714 3.351050 1.950491 37 H 4.412896 6.968558 5.521122 5.436318 5.636944 38 H 6.381781 0.956978 2.181697 2.784444 4.761225 39 H 2.066416 5.873872 4.350685 5.819486 5.433523 26 27 28 29 30 26 H 0.000000 27 H 4.289692 0.000000 28 H 4.099837 2.530837 0.000000 29 H 5.609593 2.921273 3.011704 0.000000 30 H 3.791679 4.855472 4.268859 3.870424 0.000000 31 H 7.066727 4.777238 3.558231 2.514741 5.099177 32 H 4.740298 5.447265 3.569230 4.210627 2.709027 33 H 6.986264 6.830699 4.817173 4.889130 4.566362 34 H 7.781803 6.609946 4.810661 4.361668 5.374069 35 H 2.555844 5.792745 4.493788 6.030106 3.275979 36 H 2.959102 3.108726 2.093487 4.801814 4.970418 37 H 6.708677 2.880015 3.338804 2.129595 5.852324 38 H 2.459316 4.559074 5.571934 6.568892 5.410998 39 H 4.971534 4.562087 5.225477 3.524973 2.561458 31 32 33 34 35 31 H 0.000000 32 H 4.002861 0.000000 33 H 3.474899 2.295230 0.000000 34 H 2.284057 3.485871 1.716445 0.000000 35 H 6.732627 3.223681 5.424733 6.663032 0.000000 36 H 5.642875 4.605037 6.312401 6.659897 3.963340 37 H 2.954912 5.751618 6.138678 5.218328 7.445959 38 H 8.535751 6.938723 9.117429 9.679087 4.955031 39 H 5.595454 4.927228 6.330668 6.567412 5.531261 36 37 38 39 36 H 0.000000 37 H 5.058691 0.000000 38 H 4.342485 7.373043 0.000000 39 H 6.089200 5.426393 5.496825 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119464 0.076826 0.597674 2 6 0 0.819349 0.928223 -1.374769 3 6 0 3.292516 -1.077560 -0.060577 4 6 0 -0.745089 0.518894 0.468893 5 6 0 0.339874 0.983865 1.441448 6 6 0 1.709620 0.722893 0.787181 7 6 0 1.933422 -0.788084 0.579375 8 6 0 0.805853 -1.222996 -0.382885 9 6 0 -0.568613 -0.983622 0.245097 10 6 0 -1.697462 -1.544779 -0.603882 11 6 0 -0.589179 1.308840 -0.868519 12 7 0 -2.966844 -1.070991 -0.056224 13 7 0 -2.062610 0.754124 1.033500 14 7 0 -4.348235 0.509192 0.887173 15 8 0 1.819487 1.361558 -0.478287 16 8 0 0.935882 -0.475964 -1.577424 17 8 0 1.034340 1.524098 -2.578818 18 8 0 0.121091 2.343679 1.746843 19 8 0 1.929356 -1.515299 1.792031 20 8 0 -1.710362 -2.944468 -0.535411 21 8 0 -1.527171 1.094417 -1.800286 22 8 0 4.365000 -0.432120 0.595488 23 1 0 3.262676 -0.813522 -1.115950 24 1 0 3.456644 -2.153237 0.023057 25 1 0 0.267070 0.402886 2.368133 26 1 0 2.494117 1.139733 1.417651 27 1 0 0.920617 -2.273805 -0.649548 28 1 0 -0.626511 -1.510535 1.202194 29 1 0 -1.606330 -1.181183 -1.626559 30 1 0 -0.491381 2.371128 -0.569130 31 1 0 -3.790543 -1.514301 -0.425657 32 1 0 -2.215353 1.679259 1.402688 33 1 0 -4.488565 1.362212 1.394609 34 1 0 -5.160084 -0.012094 0.615809 35 1 0 0.681456 2.593916 2.481585 36 1 0 1.143530 -1.338512 2.306752 37 1 0 -1.657269 -3.300240 -1.421183 38 1 0 4.499739 0.423176 0.187910 39 1 0 0.128051 1.596637 -2.930810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923455 0.2581578 0.2446761 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.0750281402 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.0357675630 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53615 LenP2D= 111439. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.22D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007596 -0.000246 -0.000485 Ang= -0.87 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17236827. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1635 693. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2358 2091. Error on total polarization charges = 0.00892 SCF Done: E(RwB97XD) = -1195.57378381 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53615 LenP2D= 111439. 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 -0.000241262 -0.000009571 0.000242135 2 6 -0.000211387 -0.000113915 -0.000056642 3 6 -0.000598068 0.000065166 0.000449137 4 6 -0.000072025 -0.000090994 -0.000071514 5 6 0.000217798 -0.000068820 0.000153585 6 6 -0.000111077 -0.000169740 -0.000368252 7 6 -0.000219562 0.000718642 -0.000042178 8 6 -0.000072706 -0.000056160 -0.000195791 9 6 0.000094961 0.000035378 -0.000094387 10 6 0.000066482 0.000106402 0.000041803 11 6 0.000003251 -0.000210820 -0.000151642 12 7 0.000236364 -0.000104318 -0.000247947 13 7 0.000068682 0.000364964 0.000322731 14 7 0.000017922 -0.000022516 -0.000033398 15 8 0.000134298 0.000224710 0.000261411 16 8 0.000097760 -0.000090324 -0.000012738 17 8 -0.000008128 0.000097753 0.000048453 18 8 -0.000100343 0.000093431 -0.000058123 19 8 0.000100379 -0.000064312 -0.000188247 20 8 -0.000033070 -0.000323270 0.000121420 21 8 -0.000047143 0.000028603 0.000043520 22 8 0.000677779 -0.000209996 0.000045481 23 1 0.000013506 -0.000259389 -0.000241928 24 1 -0.000450744 -0.000413428 0.000280341 25 1 0.000035970 -0.000016810 0.000026945 26 1 0.000285164 -0.000126578 0.000215239 27 1 -0.000000124 0.000032948 -0.000001854 28 1 -0.000044284 0.000034437 0.000050003 29 1 -0.000157972 -0.000038091 0.000035930 30 1 0.000086042 0.000056467 -0.000029007 31 1 -0.000080051 -0.000030432 -0.000039345 32 1 0.000054788 -0.000102242 -0.000274182 33 1 0.000022239 -0.000023795 0.000027385 34 1 0.000003150 -0.000032917 0.000034007 35 1 0.000027753 -0.000034396 0.000044591 36 1 -0.000077030 0.000103764 -0.000028982 37 1 0.000026548 0.000262544 -0.000058737 38 1 0.000207390 0.000391550 -0.000307642 39 1 0.000046751 -0.000003926 0.000058420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718642 RMS 0.000190248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726745 RMS 0.000117816 Search for a local minimum. Step number 31 out of a maximum of 234 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 27 28 29 30 31 DE= -1.19D-03 DEPred=-1.50D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.2613D+00 2.5180D+00 Trust test= 7.94D-01 RLast= 8.39D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00313 0.00385 0.00506 0.00786 Eigenvalues --- 0.00824 0.00863 0.00920 0.00991 0.01273 Eigenvalues --- 0.01318 0.01634 0.01676 0.01962 0.02118 Eigenvalues --- 0.02635 0.02989 0.03193 0.03438 0.03700 Eigenvalues --- 0.04328 0.04377 0.04683 0.04793 0.04984 Eigenvalues --- 0.05047 0.05129 0.05344 0.05546 0.05869 Eigenvalues --- 0.05952 0.06030 0.06043 0.06209 0.06346 Eigenvalues --- 0.06652 0.06733 0.06934 0.07167 0.07419 Eigenvalues --- 0.07634 0.07783 0.08514 0.08779 0.09203 Eigenvalues --- 0.10074 0.10391 0.10972 0.11455 0.12180 Eigenvalues --- 0.12711 0.12956 0.13598 0.13880 0.14282 Eigenvalues --- 0.15164 0.15596 0.15886 0.15956 0.16082 Eigenvalues --- 0.16266 0.16434 0.16751 0.17337 0.18542 Eigenvalues --- 0.19142 0.20871 0.22737 0.23146 0.24028 Eigenvalues --- 0.25052 0.25439 0.26049 0.26299 0.27151 Eigenvalues --- 0.28470 0.28973 0.30537 0.31303 0.32053 Eigenvalues --- 0.33024 0.34576 0.35370 0.36473 0.37081 Eigenvalues --- 0.37153 0.37186 0.37235 0.37277 0.37298 Eigenvalues --- 0.37311 0.37570 0.37899 0.39476 0.40250 Eigenvalues --- 0.41352 0.42031 0.45104 0.47258 0.47689 Eigenvalues --- 0.47966 0.48089 0.49783 0.52776 0.55132 Eigenvalues --- 0.55485 0.55509 0.55763 0.55984 0.59792 Eigenvalues --- 0.66557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 RFO step: Lambda=-6.38333855D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45143 -0.22796 -0.98474 -0.25408 0.28665 RFO-DIIS coefs: -0.27129 Iteration 1 RMS(Cart)= 0.02697368 RMS(Int)= 0.00457075 Iteration 2 RMS(Cart)= 0.00421948 RMS(Int)= 0.00010510 Iteration 3 RMS(Cart)= 0.00009565 RMS(Int)= 0.00004293 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51295 0.00004 -0.00035 0.00055 0.00019 2.51314 R2 2.51100 -0.00023 0.00009 -0.00071 -0.00063 2.51037 R3 2.52165 -0.00009 0.00019 -0.00026 -0.00007 2.52158 R4 2.91845 -0.00001 -0.00193 0.00130 -0.00064 2.91782 R5 2.66695 -0.00014 0.00342 -0.00137 0.00204 2.66899 R6 2.69005 0.00004 -0.00169 0.00036 -0.00132 2.68873 R7 2.57102 0.00012 -0.00070 0.00010 -0.00060 2.57041 R8 2.89102 0.00041 0.00415 0.00082 0.00497 2.89598 R9 2.67063 -0.00073 0.00089 -0.00554 -0.00465 2.66598 R10 2.05661 -0.00032 0.00075 -0.00007 0.00068 2.05729 R11 2.06232 -0.00033 -0.00272 -0.00063 -0.00334 2.05898 R12 2.89023 -0.00010 -0.00161 0.00031 -0.00130 2.88894 R13 2.88997 0.00001 0.00242 -0.00177 0.00067 2.89064 R14 2.95003 -0.00008 0.00112 -0.00064 0.00048 2.95051 R15 2.74497 0.00000 -0.00180 0.00044 -0.00136 2.74361 R16 2.91065 -0.00011 0.00215 -0.00166 0.00049 2.91114 R17 2.66594 0.00008 0.00020 -0.00009 0.00011 2.66605 R18 2.07146 -0.00001 -0.00016 -0.00007 -0.00023 2.07123 R19 2.91307 -0.00036 -0.00359 0.00095 -0.00265 2.91042 R20 2.68672 0.00021 -0.00106 0.00115 0.00009 2.68680 R21 2.05857 -0.00010 0.00067 -0.00061 0.00006 2.05863 R22 2.91931 -0.00008 0.00284 -0.00171 0.00112 2.92043 R23 2.67207 0.00019 -0.00012 0.00103 0.00091 2.67298 R24 2.89123 -0.00008 -0.00002 -0.00031 -0.00033 2.89090 R25 2.67374 0.00001 -0.00075 0.00025 -0.00049 2.67325 R26 2.06013 -0.00001 0.00002 -0.00011 -0.00009 2.06004 R27 2.87211 -0.00002 -0.00099 0.00027 -0.00072 2.87139 R28 2.06752 -0.00006 -0.00025 -0.00005 -0.00030 2.06722 R29 2.76168 -0.00003 0.00340 -0.00159 0.00181 2.76349 R30 2.64830 -0.00002 -0.00094 -0.00025 -0.00119 2.64711 R31 2.05831 0.00001 0.00058 -0.00053 0.00005 2.05836 R32 2.53110 0.00001 0.00046 -0.00027 0.00020 2.53130 R33 2.09381 -0.00009 -0.00039 0.00017 -0.00022 2.09359 R34 1.90055 -0.00007 -0.00011 0.00000 -0.00011 1.90044 R35 1.90432 -0.00005 -0.00105 0.00049 -0.00057 1.90375 R36 1.89428 -0.00003 0.00013 -0.00009 0.00003 1.89431 R37 1.89395 -0.00003 0.00034 -0.00041 -0.00007 1.89388 R38 1.84238 -0.00000 -0.00141 0.00124 -0.00017 1.84221 R39 1.80908 -0.00001 -0.00000 -0.00005 -0.00005 1.80903 R40 1.80636 0.00011 0.00010 0.00018 0.00028 1.80664 R41 1.80663 0.00003 0.00050 -0.00039 0.00011 1.80674 R42 1.80843 -0.00028 0.00102 0.00069 0.00171 1.81014 A1 2.10594 0.00006 -0.00120 0.00045 -0.00074 2.10520 A2 2.08523 -0.00004 0.00095 -0.00023 0.00072 2.08595 A3 2.08989 -0.00002 0.00015 -0.00019 -0.00005 2.08984 A4 1.94167 0.00003 -0.00118 0.00054 -0.00065 1.94103 A5 1.94382 -0.00003 0.00026 -0.00073 -0.00047 1.94335 A6 1.90316 0.00003 0.00224 -0.00173 0.00051 1.90367 A7 1.91272 -0.00003 -0.00172 0.00161 -0.00012 1.91260 A8 1.89199 -0.00001 0.00034 -0.00031 0.00003 1.89202 A9 1.86827 0.00001 0.00016 0.00061 0.00077 1.86903 A10 1.97531 0.00014 0.01847 -0.00260 0.01579 1.99109 A11 1.91281 -0.00002 0.00139 0.00236 0.00356 1.91637 A12 1.86299 0.00053 -0.00620 0.00640 0.00039 1.86338 A13 1.93926 -0.00002 -0.00097 -0.00025 -0.00159 1.93767 A14 1.87596 -0.00054 -0.01394 -0.00619 -0.02004 1.85592 A15 1.89396 -0.00008 0.00037 0.00048 0.00077 1.89474 A16 1.88586 -0.00002 -0.00063 0.00066 0.00002 1.88588 A17 1.89662 -0.00002 -0.00055 -0.00045 -0.00100 1.89563 A18 1.92520 0.00005 0.00238 -0.00131 0.00107 1.92627 A19 1.93935 0.00002 0.00011 0.00063 0.00075 1.94009 A20 1.89721 -0.00002 0.00146 -0.00088 0.00059 1.89780 A21 1.91946 -0.00001 -0.00269 0.00132 -0.00138 1.91808 A22 1.88518 0.00005 -0.00036 0.00024 -0.00012 1.88506 A23 1.89724 -0.00001 0.00149 -0.00069 0.00079 1.89803 A24 1.90639 -0.00002 0.00101 -0.00075 0.00026 1.90664 A25 1.97489 -0.00000 -0.00261 0.00181 -0.00081 1.97408 A26 1.90537 -0.00004 0.00050 -0.00072 -0.00022 1.90514 A27 1.89396 0.00002 0.00010 0.00004 0.00014 1.89409 A28 1.93098 -0.00005 0.00129 -0.00033 0.00097 1.93195 A29 1.95055 -0.00000 0.00202 -0.00018 0.00184 1.95239 A30 1.90684 0.00015 -0.00548 0.00320 -0.00228 1.90456 A31 1.88504 0.00003 -0.00102 -0.00062 -0.00165 1.88339 A32 1.92680 -0.00013 0.00250 -0.00174 0.00076 1.92756 A33 1.86252 -0.00000 0.00080 -0.00042 0.00038 1.86289 A34 1.95070 -0.00034 0.00263 -0.00322 -0.00060 1.95010 A35 1.91197 0.00018 -0.00192 0.00056 -0.00135 1.91062 A36 1.83795 0.00013 0.00231 0.00059 0.00290 1.84085 A37 1.82756 0.00010 -0.00151 0.00169 0.00018 1.82774 A38 1.96934 0.00004 -0.00218 0.00047 -0.00171 1.96763 A39 1.96851 -0.00012 0.00067 -0.00022 0.00045 1.96895 A40 1.93478 -0.00004 0.00162 -0.00066 0.00097 1.93574 A41 1.88616 -0.00002 0.00068 -0.00115 -0.00047 1.88569 A42 1.92505 0.00006 -0.00055 0.00103 0.00048 1.92552 A43 1.92462 0.00003 -0.00136 0.00049 -0.00086 1.92376 A44 1.92386 0.00000 -0.00006 -0.00001 -0.00008 1.92379 A45 1.86788 -0.00004 -0.00040 0.00031 -0.00009 1.86779 A46 1.89383 -0.00004 -0.00076 0.00022 -0.00055 1.89328 A47 1.93776 0.00000 -0.00109 0.00001 -0.00107 1.93669 A48 1.91670 0.00000 -0.00097 0.00082 -0.00014 1.91655 A49 1.96081 0.00004 -0.00059 0.00001 -0.00058 1.96023 A50 1.90843 -0.00001 0.00149 -0.00132 0.00017 1.90860 A51 1.84578 0.00000 0.00200 0.00025 0.00224 1.84802 A52 1.89242 -0.00002 0.00094 -0.00101 -0.00006 1.89236 A53 1.92656 0.00000 -0.00317 -0.00005 -0.00324 1.92332 A54 1.91673 -0.00001 -0.00152 0.00039 -0.00113 1.91560 A55 1.87286 0.00002 0.00452 0.00042 0.00494 1.87780 A56 1.89263 -0.00001 -0.00285 0.00126 -0.00158 1.89105 A57 1.96064 0.00002 0.00221 -0.00099 0.00120 1.96184 A58 1.82060 0.00004 0.00157 -0.00070 0.00086 1.82145 A59 1.95111 -0.00001 0.00062 -0.00125 -0.00063 1.95048 A60 1.81766 0.00000 0.00259 -0.00143 0.00116 1.81882 A61 2.03201 -0.00001 -0.00203 0.00138 -0.00066 2.03135 A62 1.83638 0.00001 -0.00083 0.00050 -0.00033 1.83605 A63 1.98588 -0.00003 -0.00127 0.00115 -0.00013 1.98576 A64 2.16977 -0.00005 0.00008 -0.00100 -0.00091 2.16885 A65 2.05680 -0.00005 -0.00133 -0.00015 -0.00147 2.05533 A66 2.01621 0.00008 -0.00010 -0.00020 -0.00030 2.01591 A67 2.10759 0.00002 0.00007 0.00057 0.00065 2.10824 A68 2.05732 -0.00003 -0.00053 0.00254 0.00200 2.05932 A69 2.01368 0.00007 0.00723 -0.00316 0.00414 2.01783 A70 2.11118 -0.00002 0.00204 -0.00136 0.00052 2.11169 A71 2.11606 -0.00002 -0.00057 0.00060 -0.00014 2.11592 A72 2.05587 0.00004 -0.00097 0.00080 -0.00034 2.05553 A73 1.95272 -0.00005 0.00017 -0.00102 -0.00085 1.95187 A74 1.97480 0.00000 0.00130 -0.00027 0.00102 1.97582 A75 1.77747 0.00010 0.00014 0.00082 0.00097 1.77844 A76 1.90426 -0.00006 0.00068 -0.00078 -0.00010 1.90417 A77 1.94878 -0.00013 0.00046 -0.00117 -0.00071 1.94807 A78 1.90276 -0.00004 -0.00012 0.00104 0.00093 1.90369 A79 1.89369 -0.00069 0.00154 -0.01035 -0.00881 1.88489 D1 -0.23930 -0.00007 -0.00424 -0.00066 -0.00490 -0.24420 D2 -3.06514 -0.00002 0.00071 0.00448 0.00518 -3.05995 D3 2.97260 -0.00002 -0.00256 -0.00115 -0.00373 2.96887 D4 0.14676 0.00003 0.00239 0.00399 0.00636 0.15312 D5 0.34443 0.00002 0.00571 -0.00298 0.00274 0.34717 D6 2.98878 0.00016 0.02328 -0.00397 0.01921 3.00799 D7 -2.86766 -0.00004 0.00406 -0.00249 0.00160 -2.86606 D8 -0.22331 0.00011 0.02163 -0.00347 0.01807 -0.20524 D9 3.12085 -0.00001 0.01223 0.00281 0.01505 3.13590 D10 -0.00699 -0.00004 -0.00857 0.00006 -0.00849 -0.01548 D11 0.04891 0.00004 0.01395 0.00230 0.01624 0.06515 D12 -3.07893 0.00001 -0.00684 -0.00045 -0.00730 -3.08623 D13 -1.10246 -0.00002 -0.00039 -0.00085 -0.00125 -1.10371 D14 2.97064 -0.00003 0.00067 -0.00131 -0.00064 2.97000 D15 0.81912 0.00001 0.00020 -0.00108 -0.00088 0.81824 D16 1.03700 -0.00005 -0.00327 0.00108 -0.00219 1.03481 D17 -1.17308 -0.00006 -0.00220 0.00062 -0.00158 -1.17467 D18 2.95859 -0.00002 -0.00267 0.00085 -0.00182 2.95677 D19 3.09489 -0.00005 -0.00152 0.00031 -0.00121 3.09367 D20 0.88480 -0.00006 -0.00046 -0.00015 -0.00060 0.88420 D21 -1.26671 -0.00002 -0.00093 0.00008 -0.00084 -1.26756 D22 1.10735 -0.00006 -0.00218 0.00051 -0.00166 1.10570 D23 -1.04994 -0.00002 -0.00049 -0.00005 -0.00054 -1.05048 D24 -3.08336 -0.00001 0.00008 -0.00149 -0.00140 -3.08476 D25 -1.11916 0.00007 -0.00018 -0.00045 -0.00063 -1.11979 D26 1.03687 0.00007 -0.00272 0.00087 -0.00185 1.03502 D27 3.08521 0.00004 -0.00315 0.00169 -0.00145 3.08376 D28 -0.49353 -0.00001 -0.00004 -0.00186 -0.00191 -0.49544 D29 -2.60992 -0.00006 -0.00015 -0.00129 -0.00144 -2.61137 D30 1.61136 -0.00003 0.00161 -0.00335 -0.00174 1.60962 D31 0.87689 0.00008 -0.06180 0.00381 -0.05790 0.81899 D32 2.89434 0.00012 -0.06328 0.00434 -0.05885 2.83549 D33 -1.26734 0.00015 -0.06216 0.00473 -0.05735 -1.32469 D34 -1.29835 0.00003 -0.07447 0.00422 -0.07032 -1.36867 D35 0.71910 0.00006 -0.07595 0.00476 -0.07127 0.64783 D36 2.84060 0.00009 -0.07482 0.00514 -0.06977 2.77083 D37 2.93706 -0.00016 -0.07219 -0.00114 -0.07333 2.86373 D38 -1.32868 -0.00013 -0.07367 -0.00060 -0.07428 -1.40296 D39 0.79282 -0.00010 -0.07254 -0.00022 -0.07278 0.72005 D40 -1.58139 0.00026 0.22766 0.00223 0.22976 -1.35164 D41 0.57941 0.00032 0.24217 0.00320 0.24530 0.82471 D42 2.64919 -0.00012 0.23325 -0.00014 0.23332 2.88251 D43 1.07886 -0.00000 0.00069 -0.00015 0.00056 1.07941 D44 -3.05524 0.00002 -0.00181 0.00179 -0.00002 -3.05526 D45 -0.99157 0.00002 -0.00026 0.00100 0.00075 -0.99082 D46 -1.02721 -0.00000 0.00125 -0.00103 0.00022 -1.02699 D47 1.12187 0.00002 -0.00125 0.00090 -0.00035 1.12152 D48 -3.09764 0.00002 0.00030 0.00012 0.00042 -3.09722 D49 -3.13265 -0.00001 0.00345 -0.00157 0.00190 -3.13076 D50 -0.98357 0.00001 0.00095 0.00037 0.00132 -0.98225 D51 1.08011 0.00002 0.00250 -0.00041 0.00209 1.08220 D52 -1.07731 0.00004 0.00004 -0.00034 -0.00031 -1.07762 D53 3.04285 0.00002 0.00203 -0.00051 0.00150 3.04436 D54 1.00782 0.00001 0.00081 -0.00132 -0.00051 1.00731 D55 1.00187 0.00001 -0.00097 -0.00011 -0.00107 1.00080 D56 -1.16115 -0.00001 0.00102 -0.00027 0.00074 -1.16042 D57 3.08700 -0.00002 -0.00019 -0.00109 -0.00128 3.08572 D58 3.11646 0.00000 -0.00328 0.00135 -0.00194 3.11452 D59 0.95344 -0.00002 -0.00129 0.00118 -0.00013 0.95331 D60 -1.08159 -0.00003 -0.00250 0.00037 -0.00215 -1.08374 D61 1.06752 -0.00003 0.00205 -0.00011 0.00193 1.06945 D62 -3.05700 -0.00002 0.00275 -0.00138 0.00136 -3.05563 D63 -0.84037 -0.00006 -0.00109 0.00154 0.00045 -0.83992 D64 -1.00521 -0.00001 0.00310 -0.00102 0.00209 -1.00312 D65 1.15346 0.00000 0.00380 -0.00228 0.00152 1.15498 D66 -2.91310 -0.00003 -0.00003 0.00064 0.00061 -2.91249 D67 -3.10669 0.00001 0.00298 -0.00120 0.00179 -3.10490 D68 -0.94802 0.00002 0.00368 -0.00246 0.00122 -0.94680 D69 1.26860 -0.00002 -0.00016 0.00046 0.00031 1.26891 D70 -2.76775 0.00004 -0.00482 0.00321 -0.00161 -2.76936 D71 0.85937 -0.00007 -0.01977 0.00267 -0.01716 0.84221 D72 -0.70301 0.00003 -0.00333 0.00272 -0.00061 -0.70363 D73 2.92411 -0.00008 -0.01827 0.00217 -0.01616 2.90795 D74 1.42374 0.00004 -0.00394 0.00376 -0.00018 1.42356 D75 -1.23232 -0.00007 -0.01888 0.00321 -0.01573 -1.24805 D76 -1.11754 -0.00000 -0.00234 0.00218 -0.00017 -1.11771 D77 0.98374 -0.00000 -0.00141 0.00105 -0.00037 0.98337 D78 3.04090 0.00009 -0.00269 0.00245 -0.00024 3.04067 D79 3.06454 -0.00002 -0.00232 0.00175 -0.00057 3.06397 D80 -1.11736 -0.00003 -0.00138 0.00061 -0.00077 -1.11814 D81 0.93980 0.00007 -0.00266 0.00202 -0.00064 0.93916 D82 0.95353 -0.00002 -0.00106 0.00101 -0.00005 0.95348 D83 3.05481 -0.00002 -0.00013 -0.00012 -0.00025 3.05456 D84 -1.17121 0.00007 -0.00141 0.00128 -0.00012 -1.17133 D85 2.94502 0.00000 -0.01871 0.00371 -0.01499 2.93003 D86 -1.24395 0.00006 -0.01981 0.00469 -0.01511 -1.25906 D87 0.87351 0.00003 -0.02082 0.00499 -0.01583 0.85768 D88 -3.13438 0.00012 -0.00229 -0.00110 -0.00340 -3.13777 D89 1.08039 0.00002 -0.00046 -0.00112 -0.00159 1.07881 D90 -1.06684 0.00007 0.00101 -0.00226 -0.00126 -1.06810 D91 1.00886 0.00014 -0.00493 -0.00026 -0.00519 1.00367 D92 -1.05956 0.00004 -0.00310 -0.00028 -0.00338 -1.06294 D93 3.07639 0.00009 -0.00162 -0.00143 -0.00306 3.07334 D94 -1.02143 0.00019 -0.00666 0.00155 -0.00511 -1.02654 D95 -3.08985 0.00010 -0.00484 0.00153 -0.00330 -3.09315 D96 1.04610 0.00015 -0.00336 0.00039 -0.00298 1.04313 D97 -1.02616 0.00005 0.00239 -0.00060 0.00180 -1.02436 D98 1.10177 0.00001 0.00459 -0.00154 0.00305 1.10482 D99 -3.10969 -0.00013 0.00742 -0.00413 0.00329 -3.10640 D100 3.11311 0.00020 -0.00049 0.00337 0.00287 3.11598 D101 -1.05909 0.00020 -0.00074 0.00284 0.00210 -1.05699 D102 0.97731 0.00018 -0.00113 0.00312 0.00198 0.97930 D103 -1.07560 -0.00006 0.00077 0.00081 0.00158 -1.07401 D104 1.03539 -0.00005 0.00053 0.00028 0.00081 1.03620 D105 3.07179 -0.00008 0.00013 0.00056 0.00070 3.07249 D106 1.07218 -0.00000 -0.00253 0.00240 -0.00014 1.07204 D107 -3.10002 -0.00000 -0.00278 0.00188 -0.00091 -3.10093 D108 -1.06362 -0.00002 -0.00318 0.00215 -0.00102 -1.06464 D109 3.05589 -0.00019 -0.02173 -0.00365 -0.02539 3.03050 D110 0.92364 0.00012 -0.02525 -0.00034 -0.02558 0.89806 D111 -1.14298 0.00004 -0.02223 -0.00271 -0.02493 -1.16791 D112 1.10686 -0.00006 -0.00076 -0.00038 -0.00114 1.10572 D113 -3.02713 -0.00006 -0.00308 -0.00021 -0.00327 -3.03040 D114 -0.98345 -0.00003 -0.00000 -0.00073 -0.00073 -0.98418 D115 -0.98125 -0.00003 -0.00177 0.00115 -0.00061 -0.98186 D116 1.16795 -0.00003 -0.00409 0.00133 -0.00274 1.16521 D117 -3.07155 -0.00001 -0.00101 0.00080 -0.00021 -3.07176 D118 -3.03985 -0.00000 -0.00040 0.00047 0.00007 -3.03978 D119 -0.89065 -0.00000 -0.00272 0.00065 -0.00206 -0.89271 D120 1.15303 0.00002 0.00036 0.00012 0.00047 1.15350 D121 -1.05841 0.00007 0.00147 0.00062 0.00209 -1.05632 D122 1.05888 0.00004 0.00307 -0.00062 0.00246 1.06134 D123 -3.13155 0.00003 0.00198 -0.00016 0.00183 -3.12972 D124 -0.84616 -0.00004 0.00309 -0.00462 -0.00154 -0.84770 D125 -2.89306 -0.00004 -0.00114 -0.00450 -0.00563 -2.89869 D126 1.21902 -0.00007 -0.00065 -0.00347 -0.00413 1.21489 D127 -2.97050 -0.00001 0.00528 -0.00492 0.00035 -2.97016 D128 1.26578 -0.00002 0.00105 -0.00480 -0.00375 1.26203 D129 -0.90532 -0.00005 0.00154 -0.00377 -0.00225 -0.90757 D130 1.23197 -0.00003 0.00254 -0.00348 -0.00095 1.23102 D131 -0.81493 -0.00003 -0.00170 -0.00336 -0.00504 -0.81998 D132 -2.98603 -0.00006 -0.00121 -0.00233 -0.00354 -2.98958 D133 0.50345 0.00007 0.00084 0.00383 0.00468 0.50813 D134 -2.94730 0.00000 -0.00419 -0.00119 -0.00539 -2.95269 D135 2.58446 0.00007 0.00008 0.00345 0.00355 2.58801 D136 -0.86629 0.00000 -0.00495 -0.00157 -0.00652 -0.87281 D137 -1.57696 0.00010 0.00374 0.00322 0.00697 -1.56999 D138 1.25547 0.00003 -0.00129 -0.00180 -0.00310 1.25237 D139 -2.17052 -0.00016 -0.06270 -0.00823 -0.07094 -2.24146 D140 2.05372 -0.00014 -0.06477 -0.00723 -0.07197 1.98174 D141 -0.02483 -0.00015 -0.06545 -0.00847 -0.07392 -0.09875 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.278848 0.001800 NO RMS Displacement 0.027824 0.001200 NO Predicted change in Energy=-2.726675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.691782 -0.818036 -2.120111 2 6 0 -4.970804 -3.575639 1.405777 3 6 0 -3.782485 -6.704487 0.605907 4 6 0 -5.199281 -2.860777 -0.929724 5 6 0 -6.067876 -4.093213 -1.182207 6 6 0 -5.664354 -5.176830 -0.164307 7 6 0 -4.207507 -5.621645 -0.391755 8 6 0 -3.366403 -4.346520 -0.157361 9 6 0 -3.739353 -3.254227 -1.161399 10 6 0 -2.827427 -2.042952 -1.061367 11 6 0 -5.427824 -2.382462 0.538870 12 7 0 -3.392895 -0.969974 -1.878378 13 7 0 -5.548454 -1.798244 -1.855462 14 7 0 -5.124704 0.298413 -2.708877 15 8 0 -5.775848 -4.712942 1.175051 16 8 0 -3.606793 -3.899677 1.163130 17 8 0 -5.073443 -3.236061 2.718905 18 8 0 -7.424757 -3.719465 -1.084354 19 8 0 -4.001940 -6.186562 -1.672132 20 8 0 -1.561522 -2.346592 -1.578576 21 8 0 -4.816232 -1.245735 0.896753 22 8 0 -4.717455 -7.750672 0.752947 23 1 0 -3.551044 -6.249579 1.567517 24 1 0 -2.874694 -7.158221 0.209426 25 1 0 -5.881363 -4.464994 -2.196262 26 1 0 -6.340595 -6.025571 -0.259647 27 1 0 -2.303052 -4.576072 -0.227863 28 1 0 -3.615876 -3.638798 -2.178028 29 1 0 -2.782593 -1.700158 -0.028449 30 1 0 -6.527827 -2.357736 0.668408 31 1 0 -2.792834 -0.176747 -2.026987 32 1 0 -6.532798 -1.602110 -1.942069 33 1 0 -6.098200 0.433953 -2.905842 34 1 0 -4.490573 1.032264 -2.961343 35 1 0 -7.970409 -4.429190 -1.423432 36 1 0 -4.332462 -5.617289 -2.365442 37 1 0 -0.895517 -2.104533 -0.936751 38 1 0 -5.430903 -7.434103 1.308213 39 1 0 -4.948095 -2.269824 2.687007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.484876 0.000000 3 C 6.550442 3.441160 0.000000 4 C 2.418132 2.453119 4.374881 0.000000 5 C 3.674246 2.858165 3.903730 1.528759 0.000000 6 C 4.875463 2.347336 2.543304 2.483195 1.540511 7 C 5.128000 2.828406 1.532489 2.982518 2.534144 8 C 4.249614 2.368915 2.513107 2.482624 2.900419 9 C 2.785906 2.865339 3.876793 1.529662 2.475146 10 C 2.469246 3.609708 5.042008 2.512341 3.836493 11 C 3.171650 1.544043 4.625099 1.561341 2.509670 12 N 1.329898 4.479393 6.261636 2.781746 4.170708 13 N 1.328432 3.758788 5.766126 1.451857 2.447439 14 N 1.334364 5.653525 7.863202 3.626490 4.744121 15 O 5.215705 1.412370 2.874661 2.862346 2.454793 16 O 4.631779 1.422815 2.865017 2.827608 3.405141 17 O 5.422968 1.360204 4.261609 3.670036 4.116100 18 O 4.118280 3.499046 5.003347 2.390397 1.410812 19 O 5.431172 4.150799 2.346459 3.611875 2.981648 20 O 3.525376 4.694691 5.356854 3.730776 4.849229 21 O 3.049571 2.389864 5.563380 2.468016 3.741232 22 O 7.504436 4.233352 1.410778 5.193709 4.352638 23 H 6.663447 3.031803 1.088669 4.520716 4.306429 24 H 6.994747 4.319701 1.089566 5.016910 4.639754 25 H 3.836821 3.820308 4.156053 2.154731 1.096046 26 H 5.770470 3.263761 2.784607 3.430382 2.158587 27 H 4.838333 3.284287 2.722874 3.438457 3.913799 28 H 3.019541 3.831902 4.144454 2.161192 2.685229 29 H 2.966175 3.219115 5.142519 2.828377 4.225039 30 H 3.676624 2.109816 5.141503 2.138249 2.578412 31 H 2.006472 5.299046 7.107949 3.768155 5.174772 32 H 2.008932 4.188403 6.331718 2.094601 2.645589 33 H 2.040309 5.994824 8.285665 3.945674 4.844283 34 H 2.042491 6.366720 8.548916 4.448091 5.650109 35 H 4.926985 4.210772 5.180145 3.222237 1.946972 36 H 4.818934 4.335655 3.211447 3.226611 2.595094 37 H 4.179360 4.925399 5.645702 4.369707 5.546927 38 H 7.488126 3.887023 1.934646 5.096795 4.215384 39 H 5.028098 1.829541 5.035460 3.673290 4.421479 6 7 8 9 10 6 C 0.000000 7 C 1.540128 0.000000 8 C 2.443367 1.545425 0.000000 9 C 2.897624 2.533020 1.529801 0.000000 10 C 4.321349 3.893589 2.532617 1.519474 0.000000 11 C 2.891176 3.584347 2.931164 2.549868 3.072148 12 N 5.078898 4.950927 3.789943 2.419071 1.462376 13 N 3.779984 4.308012 3.760134 2.423728 2.845076 14 N 6.061711 6.423191 5.583660 4.115232 3.670662 15 O 1.421796 2.395896 2.777592 3.425517 4.563289 16 O 2.761660 2.396601 1.414621 2.416115 3.000537 17 O 3.525432 4.014606 3.524204 4.103278 4.556156 18 O 2.463619 3.801141 4.209840 3.715452 4.893533 19 O 2.461040 1.414480 2.466615 2.988041 4.349944 20 O 5.181084 4.374443 3.045843 2.395994 1.400792 21 O 4.159166 4.602106 3.581624 3.070782 2.902609 22 O 2.891822 2.470455 3.773891 4.983917 6.280287 23 H 2.935316 2.159628 2.575058 4.056424 5.013019 24 H 3.442061 2.121055 2.877841 4.227052 5.270970 25 H 2.163943 2.719537 3.239781 2.669289 4.059655 26 H 1.089383 2.175011 3.416942 3.906401 5.370880 27 H 3.415157 2.178769 1.090128 2.163729 2.717792 28 H 3.258354 2.733583 2.155506 1.093927 2.101264 29 H 4.517771 4.188130 2.713059 2.148045 1.089238 30 H 3.063705 4.142575 3.825148 3.453618 4.096848 31 H 6.059376 5.858515 4.605594 3.334070 2.101510 32 H 4.085738 4.895621 4.554452 3.338004 3.834025 33 H 6.259802 6.823901 6.153844 4.712739 4.498345 34 H 6.910428 7.138445 6.169067 4.709366 3.979060 35 H 2.731713 4.079918 4.775630 4.398981 5.681151 36 H 2.610161 1.977643 2.724655 2.717639 4.091652 37 H 5.725162 4.861725 3.426256 3.075657 1.936905 38 H 2.705198 2.769764 3.992898 5.141176 6.438750 39 H 4.134453 4.611068 3.860679 4.152148 4.312657 11 12 13 14 15 11 C 0.000000 12 N 3.461090 0.000000 13 N 2.467526 2.309327 0.000000 14 N 4.222183 2.301672 2.303009 0.000000 15 O 2.440694 5.386252 4.210841 6.373584 0.000000 16 O 2.451081 4.228437 4.159082 5.909352 2.316537 17 O 2.367862 5.393923 4.818484 6.477341 2.249008 18 O 2.900030 4.944298 2.793960 4.906390 2.968301 19 O 4.625241 5.256069 4.656464 6.662608 3.663981 20 O 4.408306 2.310603 4.033978 4.579290 5.562610 21 O 1.339504 3.131020 2.901052 3.934478 3.608301 22 O 5.419238 7.392983 6.551775 8.771422 3.244406 23 H 4.419843 6.306618 5.959934 7.977477 2.732222 24 H 5.425392 6.551478 6.335780 8.317477 3.915164 25 H 3.467504 4.302173 2.708972 4.850294 3.382066 26 H 3.839665 6.071926 4.587419 6.889840 2.024919 27 H 3.894099 4.112894 4.571437 6.154490 3.747962 28 H 3.499010 2.694835 2.688224 4.249705 4.130667 29 H 2.790097 2.080354 3.316261 4.082213 4.414166 30 H 1.107879 4.270807 2.764438 4.519948 2.523719 31 H 4.288587 1.005668 3.201893 2.475554 6.303055 32 H 2.825770 3.203536 1.007423 2.486506 4.468410 33 H 4.499738 3.216422 2.527494 1.002428 6.576332 34 H 4.978984 2.527185 3.217741 1.002196 7.195073 35 H 3.808472 5.755587 3.601998 5.665742 3.413023 36 H 4.483186 4.766294 4.040275 5.978388 3.928906 37 H 4.774569 2.900135 4.752649 5.176930 5.922934 38 H 5.109890 7.489512 6.464175 8.719092 2.746167 39 H 2.203933 4.995097 4.606174 5.978511 2.989985 16 17 18 19 20 16 O 0.000000 17 O 2.238724 0.000000 18 O 4.434017 4.497459 0.000000 19 O 3.663972 5.397665 4.260015 0.000000 20 O 3.756615 5.620774 6.042066 4.550798 0.000000 21 O 2.928670 2.710681 4.104696 5.627967 4.234653 22 O 4.028894 4.936946 5.191896 2.973114 6.678323 23 H 2.385095 3.567168 5.332874 3.271483 5.393459 24 H 3.473273 5.149303 5.848245 2.398971 5.298410 25 H 4.096190 5.130486 2.043090 2.602065 4.850793 26 H 3.743981 4.273034 2.678372 2.736848 6.173654 27 H 2.022897 4.260768 5.263004 2.750601 2.710142 28 H 3.351340 5.125101 3.963609 2.626038 2.499902 29 H 2.633828 3.892936 5.171289 4.931158 2.076484 30 H 3.339876 2.662936 2.393943 5.149577 5.450986 31 H 4.969868 6.089670 5.907125 6.140500 2.534844 32 H 4.845883 5.150165 2.452440 5.243597 5.039838 33 H 6.445463 6.793888 4.725300 7.053196 5.484024 34 H 6.489713 7.129064 5.891642 7.349304 4.680604 35 H 5.100179 5.193739 0.957298 4.347293 6.740557 36 H 3.990941 5.663028 3.847754 0.956032 4.358293 37 H 3.870795 5.665620 6.727612 5.182047 0.956083 38 H 3.980024 4.443128 4.847511 3.532810 7.013446 39 H 2.603404 0.974856 4.739038 5.936172 5.447015 21 22 23 24 25 21 O 0.000000 22 O 6.507276 0.000000 23 H 5.204717 2.068169 0.000000 24 H 6.260948 2.010517 1.768470 0.000000 25 H 4.589649 4.565983 4.772962 4.699029 0.000000 26 H 5.148571 2.576024 3.342201 3.676328 2.529185 27 H 4.321109 4.107239 2.753452 2.680576 4.085492 28 H 4.076995 5.168326 4.566123 4.316900 2.411506 29 H 2.279954 6.400234 4.882095 5.464020 4.684668 30 H 2.053836 5.689319 4.981574 6.049851 3.614524 31 H 3.712834 8.294368 7.097509 7.331386 5.287412 32 H 3.336542 6.954380 6.542707 6.991496 2.947047 33 H 4.350233 9.070903 8.436145 8.816858 4.954816 34 H 4.492242 9.538731 8.626616 8.930223 5.721843 35 H 5.046432 5.133281 5.638296 6.006675 2.227703 36 H 5.475987 3.797880 4.059381 3.336091 1.937912 37 H 4.412628 7.024327 5.523095 5.547127 5.658340 38 H 6.232416 0.957885 2.237009 2.796005 4.615178 39 H 2.066677 5.816655 4.363881 5.859506 5.434711 26 27 28 29 30 26 H 0.000000 27 H 4.289966 0.000000 28 H 4.098898 2.530836 0.000000 29 H 5.605536 2.922432 3.012205 0.000000 30 H 3.788055 4.855207 4.268814 3.865850 0.000000 31 H 7.065327 4.778158 3.561743 2.512975 5.096277 32 H 4.736507 5.447357 3.565418 4.211365 2.717643 33 H 6.984738 6.831916 4.824826 4.881299 4.555587 34 H 7.780410 6.611398 4.816378 4.357200 5.368202 35 H 2.561079 5.793953 4.489553 6.025531 3.278377 36 H 2.938310 3.126000 2.112591 4.817421 4.964732 37 H 6.744026 2.931242 3.360818 2.132976 5.862044 38 H 2.295580 4.506808 5.463747 6.455876 5.232790 39 H 4.972672 4.561962 5.226611 3.519605 2.564766 31 32 33 34 35 31 H 0.000000 32 H 4.003274 0.000000 33 H 3.474304 2.294185 0.000000 34 H 2.284085 3.485617 1.716252 0.000000 35 H 6.727171 3.213734 5.417828 6.655967 0.000000 36 H 5.664318 4.598085 6.326721 6.678072 3.941271 37 H 2.916297 5.748220 6.114667 5.182943 7.462907 38 H 8.411432 6.766879 8.950411 9.528520 4.789622 39 H 5.589979 4.938165 6.317683 6.558732 5.540122 36 37 38 39 36 H 0.000000 37 H 5.117929 0.000000 38 H 4.243009 7.349415 0.000000 39 H 6.091943 5.438964 5.366931 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.121073 0.093895 0.587383 2 6 0 0.826793 0.902401 -1.381063 3 6 0 3.291208 -1.089004 -0.038473 4 6 0 -0.744561 0.523288 0.464177 5 6 0 0.338379 0.997460 1.433457 6 6 0 1.709443 0.723618 0.786644 7 6 0 1.930336 -0.789010 0.599140 8 6 0 0.802929 -1.234708 -0.359320 9 6 0 -0.572531 -0.983059 0.261223 10 6 0 -1.699818 -1.549786 -0.585445 11 6 0 -0.580685 1.295780 -0.882740 12 7 0 -2.970374 -1.064661 -0.047965 13 7 0 -2.063093 0.771528 1.018920 14 7 0 -4.348899 0.537020 0.864164 15 8 0 1.827274 1.343929 -0.487262 16 8 0 0.937224 -0.504360 -1.563359 17 8 0 1.047254 1.480892 -2.592219 18 8 0 0.124208 2.362080 1.720394 19 8 0 1.922308 -1.498500 1.822788 20 8 0 -1.711265 -2.948057 -0.502225 21 8 0 -1.517242 1.073533 -1.814265 22 8 0 4.367675 -0.389344 0.546325 23 1 0 3.244042 -0.907498 -1.110868 24 1 0 3.488598 -2.147889 0.125704 25 1 0 0.261307 0.428994 2.367386 26 1 0 2.491685 1.147289 1.415417 27 1 0 0.915308 -2.289261 -0.611643 28 1 0 -0.634819 -1.496522 1.225148 29 1 0 -1.603805 -1.195694 -1.611037 30 1 0 -0.479787 2.361170 -0.596102 31 1 0 -3.794280 -1.505982 -0.419154 32 1 0 -2.212799 1.696494 1.388957 33 1 0 -4.487964 1.404776 1.346370 34 1 0 -5.162197 0.019265 0.590533 35 1 0 0.673476 2.616185 2.462118 36 1 0 1.146450 -1.294788 2.342925 37 1 0 -1.719824 -3.313553 -1.385648 38 1 0 4.346440 0.511542 0.221519 39 1 0 0.142711 1.551616 -2.948791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935637 0.2583227 0.2448871 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.8553671079 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.8160761846 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53634 LenP2D= 111491. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.19D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999976 0.006813 0.000602 0.000735 Ang= 0.79 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17308812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2397 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2396 2066. Error on total polarization charges = 0.00894 SCF Done: E(RwB97XD) = -1195.57360643 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53634 LenP2D= 111491. 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 -0.000390089 -0.000080390 0.000249714 2 6 -0.000065747 -0.000045546 -0.000119723 3 6 0.001318001 -0.000635511 -0.000109947 4 6 0.000021607 0.000027729 0.000261642 5 6 -0.000126534 -0.000225237 0.000231900 6 6 -0.000174011 0.000426734 -0.000403891 7 6 0.000260733 -0.000149381 0.000034738 8 6 -0.000060276 -0.000215422 -0.000224100 9 6 -0.000026234 -0.000004486 -0.000069966 10 6 0.000152945 0.000055973 0.000110868 11 6 0.000056628 0.000049784 -0.000174165 12 7 0.000201298 0.000031754 -0.000207569 13 7 0.000216148 0.000282837 -0.000260900 14 7 0.000041312 0.000047521 -0.000171749 15 8 -0.000039017 0.000154454 0.000242390 16 8 0.000085564 -0.000084817 0.000238239 17 8 -0.000034570 -0.000142282 0.000162465 18 8 0.000086446 0.000076017 -0.000138770 19 8 0.000001052 -0.000011266 0.000033086 20 8 -0.000162144 -0.000247071 0.000111153 21 8 -0.000113412 -0.000087114 0.000014426 22 8 -0.001899394 0.000906432 -0.000760078 23 1 -0.000405809 0.000270319 -0.000102275 24 1 0.000786428 0.000481685 0.000133643 25 1 -0.000029589 0.000038531 -0.000068272 26 1 -0.000097765 0.000032772 -0.000101699 27 1 -0.000060429 -0.000011385 0.000000947 28 1 0.000000325 -0.000008646 -0.000029780 29 1 -0.000000067 -0.000058461 0.000045743 30 1 0.000046308 0.000019647 0.000006417 31 1 -0.000056289 0.000035195 -0.000019005 32 1 -0.000057466 -0.000055968 0.000066182 33 1 -0.000002517 -0.000058737 0.000025191 34 1 0.000041949 0.000009476 0.000020321 35 1 -0.000036598 -0.000039812 0.000059030 36 1 0.000073455 -0.000030395 -0.000008697 37 1 0.000003942 0.000134110 -0.000052274 38 1 0.000457319 -0.000941438 0.001049119 39 1 -0.000013501 0.000052399 -0.000074354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899394 RMS 0.000324595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009778 RMS 0.000158561 Search for a local minimum. Step number 32 out of a maximum of 234 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 27 30 31 32 DE= 1.77D-04 DEPred=-2.73D-04 R=-6.51D-01 Trust test=-6.51D-01 RLast= 4.80D-01 DXMaxT set to 6.31D-01 ITU= -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00296 0.00384 0.00483 0.00783 Eigenvalues --- 0.00823 0.00859 0.00909 0.00968 0.01274 Eigenvalues --- 0.01315 0.01637 0.01672 0.01967 0.02123 Eigenvalues --- 0.02633 0.02986 0.03196 0.03434 0.03700 Eigenvalues --- 0.04326 0.04374 0.04677 0.04767 0.04937 Eigenvalues --- 0.05047 0.05135 0.05359 0.05545 0.05875 Eigenvalues --- 0.05955 0.06036 0.06081 0.06195 0.06340 Eigenvalues --- 0.06651 0.06721 0.06933 0.07186 0.07437 Eigenvalues --- 0.07607 0.07789 0.08513 0.08773 0.09206 Eigenvalues --- 0.10074 0.10402 0.11017 0.11461 0.12239 Eigenvalues --- 0.12745 0.12940 0.13602 0.13952 0.14313 Eigenvalues --- 0.15164 0.15572 0.15893 0.15954 0.16090 Eigenvalues --- 0.16266 0.16413 0.16721 0.17218 0.18519 Eigenvalues --- 0.19125 0.20866 0.22766 0.23150 0.24038 Eigenvalues --- 0.25068 0.25421 0.26023 0.26293 0.27148 Eigenvalues --- 0.28472 0.28999 0.30535 0.31250 0.32057 Eigenvalues --- 0.33020 0.34615 0.35369 0.36442 0.37081 Eigenvalues --- 0.37161 0.37188 0.37235 0.37277 0.37299 Eigenvalues --- 0.37319 0.37556 0.37908 0.39425 0.40297 Eigenvalues --- 0.41283 0.42479 0.45102 0.47270 0.47690 Eigenvalues --- 0.47969 0.48082 0.49796 0.52801 0.55114 Eigenvalues --- 0.55482 0.55507 0.55760 0.56031 0.59792 Eigenvalues --- 0.66549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 RFO step: Lambda=-4.54932851D-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 DidBck=T Rises=T En-DIIS coefs: 0.38441 0.61559 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01815868 RMS(Int)= 0.00159396 Iteration 2 RMS(Cart)= 0.00169292 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51314 0.00015 -0.00012 0.00066 0.00055 2.51369 R2 2.51037 -0.00021 0.00039 -0.00090 -0.00052 2.50986 R3 2.52158 0.00003 0.00004 0.00020 0.00024 2.52182 R4 2.91782 0.00008 0.00039 -0.00015 0.00024 2.91806 R5 2.66899 -0.00019 -0.00126 -0.00035 -0.00161 2.66739 R6 2.68873 0.00012 0.00081 0.00029 0.00111 2.68984 R7 2.57041 0.00007 0.00037 0.00000 0.00037 2.57079 R8 2.89598 0.00015 -0.00306 0.00035 -0.00271 2.89328 R9 2.66598 0.00101 0.00286 -0.00002 0.00284 2.66882 R10 2.05729 -0.00007 -0.00042 -0.00055 -0.00096 2.05632 R11 2.05898 0.00041 0.00206 0.00001 0.00207 2.06105 R12 2.88894 0.00004 0.00080 -0.00012 0.00068 2.88962 R13 2.89064 0.00002 -0.00041 0.00018 -0.00023 2.89041 R14 2.95051 -0.00007 -0.00030 0.00010 -0.00019 2.95031 R15 2.74361 0.00014 0.00084 -0.00038 0.00045 2.74406 R16 2.91114 -0.00017 -0.00030 -0.00029 -0.00059 2.91055 R17 2.66605 -0.00004 -0.00007 0.00022 0.00015 2.66620 R18 2.07123 0.00004 0.00014 -0.00007 0.00007 2.07130 R19 2.91042 0.00044 0.00163 -0.00090 0.00073 2.91115 R20 2.68680 0.00015 -0.00005 0.00048 0.00042 2.68723 R21 2.05863 0.00004 -0.00004 -0.00027 -0.00031 2.05833 R22 2.92043 -0.00025 -0.00069 -0.00018 -0.00087 2.91956 R23 2.67298 0.00001 -0.00056 0.00049 -0.00007 2.67291 R24 2.89090 0.00007 0.00020 0.00015 0.00035 2.89126 R25 2.67325 0.00017 0.00030 -0.00026 0.00004 2.67329 R26 2.06004 -0.00006 0.00005 -0.00010 -0.00005 2.05999 R27 2.87139 -0.00001 0.00045 -0.00052 -0.00007 2.87132 R28 2.06722 0.00003 0.00018 -0.00002 0.00016 2.06739 R29 2.76349 0.00019 -0.00112 0.00202 0.00091 2.76439 R30 2.64711 -0.00014 0.00073 -0.00121 -0.00048 2.64663 R31 2.05836 0.00002 -0.00003 0.00017 0.00014 2.05850 R32 2.53130 -0.00012 -0.00012 0.00008 -0.00004 2.53126 R33 2.09359 -0.00005 0.00013 -0.00026 -0.00013 2.09346 R34 1.90044 -0.00000 0.00007 -0.00005 0.00002 1.90046 R35 1.90375 0.00004 0.00035 -0.00034 0.00000 1.90376 R36 1.89431 -0.00001 -0.00002 -0.00002 -0.00004 1.89428 R37 1.89388 0.00003 0.00005 0.00002 0.00007 1.89395 R38 1.84221 0.00005 0.00011 -0.00005 0.00005 1.84226 R39 1.80903 0.00003 0.00003 -0.00000 0.00003 1.80906 R40 1.80664 -0.00003 -0.00017 0.00007 -0.00010 1.80654 R41 1.80674 -0.00000 -0.00007 0.00009 0.00002 1.80675 R42 1.81014 -0.00005 -0.00106 -0.00035 -0.00140 1.80874 A1 2.10520 -0.00002 0.00046 -0.00039 0.00006 2.10526 A2 2.08595 -0.00005 -0.00044 -0.00001 -0.00045 2.08550 A3 2.08984 0.00006 0.00003 0.00032 0.00035 2.09019 A4 1.94103 -0.00005 0.00040 -0.00002 0.00038 1.94141 A5 1.94335 0.00001 0.00029 0.00004 0.00033 1.94369 A6 1.90367 0.00006 -0.00031 0.00013 -0.00018 1.90349 A7 1.91260 0.00005 0.00007 -0.00034 -0.00027 1.91234 A8 1.89202 -0.00005 -0.00002 0.00027 0.00025 1.89227 A9 1.86903 -0.00002 -0.00047 -0.00008 -0.00055 1.86848 A10 1.99109 -0.00030 -0.00972 -0.00229 -0.01201 1.97908 A11 1.91637 0.00006 -0.00219 -0.00084 -0.00304 1.91333 A12 1.86338 -0.00045 -0.00024 0.00166 0.00142 1.86480 A13 1.93767 -0.00005 0.00098 -0.00013 0.00085 1.93852 A14 1.85592 0.00076 0.01234 0.00178 0.01412 1.87004 A15 1.89474 -0.00001 -0.00048 0.00009 -0.00037 1.89436 A16 1.88588 -0.00001 -0.00001 0.00020 0.00019 1.88607 A17 1.89563 -0.00000 0.00061 -0.00008 0.00053 1.89616 A18 1.92627 -0.00002 -0.00066 0.00040 -0.00026 1.92601 A19 1.94009 0.00002 -0.00046 -0.00039 -0.00085 1.93924 A20 1.89780 -0.00000 -0.00036 0.00015 -0.00021 1.89759 A21 1.91808 0.00002 0.00085 -0.00026 0.00059 1.91867 A22 1.88506 -0.00004 0.00008 0.00010 0.00017 1.88523 A23 1.89803 -0.00002 -0.00049 0.00009 -0.00040 1.89763 A24 1.90664 0.00000 -0.00016 0.00033 0.00017 1.90681 A25 1.97408 0.00007 0.00050 0.00026 0.00075 1.97484 A26 1.90514 0.00002 0.00014 -0.00070 -0.00057 1.90458 A27 1.89409 -0.00003 -0.00008 -0.00005 -0.00014 1.89396 A28 1.93195 0.00008 -0.00059 -0.00026 -0.00086 1.93109 A29 1.95239 0.00002 -0.00113 0.00028 -0.00085 1.95154 A30 1.90456 -0.00009 0.00140 0.00204 0.00345 1.90801 A31 1.88339 -0.00006 0.00102 -0.00026 0.00076 1.88415 A32 1.92756 0.00005 -0.00047 -0.00134 -0.00180 1.92576 A33 1.86289 -0.00000 -0.00023 -0.00054 -0.00077 1.86212 A34 1.95010 0.00032 0.00037 -0.00200 -0.00163 1.94848 A35 1.91062 -0.00013 0.00083 0.00139 0.00223 1.91285 A36 1.84085 -0.00011 -0.00179 0.00016 -0.00162 1.83923 A37 1.82774 -0.00007 -0.00011 0.00055 0.00044 1.82818 A38 1.96763 -0.00004 0.00105 0.00008 0.00113 1.96876 A39 1.96895 0.00005 -0.00028 -0.00021 -0.00049 1.96846 A40 1.93574 0.00004 -0.00059 -0.00016 -0.00075 1.93499 A41 1.88569 0.00002 0.00029 -0.00017 0.00012 1.88581 A42 1.92552 -0.00007 -0.00029 0.00055 0.00026 1.92578 A43 1.92376 0.00000 0.00053 0.00004 0.00057 1.92433 A44 1.92379 0.00000 0.00005 -0.00029 -0.00024 1.92354 A45 1.86779 0.00001 0.00006 0.00004 0.00009 1.86788 A46 1.89328 0.00003 0.00034 -0.00003 0.00031 1.89359 A47 1.93669 -0.00001 0.00066 -0.00050 0.00016 1.93685 A48 1.91655 0.00002 0.00009 -0.00019 -0.00010 1.91645 A49 1.96023 0.00001 0.00036 -0.00013 0.00023 1.96046 A50 1.90860 -0.00002 -0.00011 0.00052 0.00041 1.90901 A51 1.84802 -0.00002 -0.00138 0.00035 -0.00103 1.84699 A52 1.89236 -0.00002 0.00004 -0.00056 -0.00052 1.89184 A53 1.92332 -0.00011 0.00200 -0.00277 -0.00077 1.92254 A54 1.91560 0.00003 0.00070 -0.00048 0.00022 1.91582 A55 1.87780 0.00004 -0.00304 0.00337 0.00033 1.87813 A56 1.89105 0.00004 0.00097 -0.00065 0.00033 1.89137 A57 1.96184 0.00002 -0.00074 0.00114 0.00040 1.96224 A58 1.82145 0.00003 -0.00053 0.00035 -0.00018 1.82128 A59 1.95048 -0.00002 0.00039 -0.00025 0.00014 1.95062 A60 1.81882 -0.00001 -0.00071 0.00033 -0.00039 1.81843 A61 2.03135 0.00004 0.00040 0.00017 0.00058 2.03193 A62 1.83605 -0.00001 0.00020 -0.00022 -0.00002 1.83603 A63 1.98576 -0.00002 0.00008 -0.00031 -0.00023 1.98553 A64 2.16885 -0.00004 0.00056 -0.00080 -0.00024 2.16862 A65 2.05533 -0.00005 0.00091 -0.00158 -0.00066 2.05466 A66 2.01591 0.00008 0.00018 0.00019 0.00038 2.01629 A67 2.10824 0.00006 -0.00040 0.00088 0.00049 2.10873 A68 2.05932 0.00005 -0.00123 0.00165 0.00045 2.05976 A69 2.01783 -0.00011 -0.00255 0.00232 -0.00020 2.01763 A70 2.11169 -0.00006 -0.00032 0.00018 -0.00011 2.11158 A71 2.11592 0.00000 0.00009 -0.00031 -0.00019 2.11573 A72 2.05553 0.00006 0.00021 0.00010 0.00034 2.05587 A73 1.95187 -0.00001 0.00052 0.00009 0.00062 1.95249 A74 1.97582 -0.00006 -0.00063 0.00009 -0.00054 1.97528 A75 1.77844 -0.00013 -0.00059 -0.00013 -0.00073 1.77771 A76 1.90417 0.00004 0.00006 -0.00024 -0.00018 1.90399 A77 1.94807 0.00009 0.00044 -0.00055 -0.00011 1.94795 A78 1.90369 -0.00001 -0.00057 0.00058 0.00001 1.90369 A79 1.88489 0.00098 0.00542 -0.00081 0.00461 1.88950 D1 -0.24420 -0.00004 0.00302 -0.00223 0.00078 -0.24342 D2 -3.05995 -0.00004 -0.00319 0.00581 0.00262 -3.05734 D3 2.96887 0.00002 0.00230 -0.00092 0.00138 2.97025 D4 0.15312 0.00002 -0.00391 0.00713 0.00321 0.15633 D5 0.34717 0.00001 -0.00169 -0.00006 -0.00175 0.34542 D6 3.00799 -0.00000 -0.01183 0.01172 -0.00010 3.00789 D7 -2.86606 -0.00006 -0.00098 -0.00140 -0.00238 -2.86844 D8 -0.20524 -0.00007 -0.01112 0.01039 -0.00073 -0.20597 D9 3.13590 -0.00003 -0.00926 0.00341 -0.00585 3.13005 D10 -0.01548 -0.00005 0.00523 -0.00068 0.00454 -0.01094 D11 0.06515 0.00003 -0.01000 0.00475 -0.00525 0.05990 D12 -3.08623 0.00002 0.00449 0.00065 0.00515 -3.08108 D13 -1.10371 -0.00001 0.00077 0.00012 0.00089 -1.10282 D14 2.97000 -0.00007 0.00039 -0.00018 0.00021 2.97021 D15 0.81824 -0.00002 0.00054 0.00012 0.00066 0.81891 D16 1.03481 0.00003 0.00135 -0.00030 0.00105 1.03586 D17 -1.17467 -0.00003 0.00097 -0.00060 0.00038 -1.17429 D18 2.95677 0.00002 0.00112 -0.00029 0.00083 2.95759 D19 3.09367 0.00004 0.00075 -0.00029 0.00046 3.09413 D20 0.88420 -0.00001 0.00037 -0.00059 -0.00022 0.88398 D21 -1.26756 0.00004 0.00052 -0.00029 0.00023 -1.26732 D22 1.10570 -0.00001 0.00102 -0.00052 0.00050 1.10619 D23 -1.05048 -0.00003 0.00033 -0.00033 0.00000 -1.05047 D24 -3.08476 0.00000 0.00086 -0.00020 0.00067 -3.08409 D25 -1.11979 0.00003 0.00039 0.00056 0.00095 -1.11884 D26 1.03502 0.00001 0.00114 0.00033 0.00147 1.03649 D27 3.08376 -0.00003 0.00089 0.00043 0.00132 3.08508 D28 -0.49544 -0.00001 0.00117 -0.00208 -0.00091 -0.49635 D29 -2.61137 0.00004 0.00089 -0.00230 -0.00142 -2.61278 D30 1.60962 0.00002 0.00107 -0.00200 -0.00094 1.60869 D31 0.81899 -0.00022 0.03564 -0.00535 0.03030 0.84929 D32 2.83549 -0.00021 0.03623 -0.00498 0.03125 2.86674 D33 -1.32469 -0.00029 0.03530 -0.00438 0.03092 -1.29377 D34 -1.36867 0.00002 0.04329 -0.00276 0.04053 -1.32814 D35 0.64783 0.00003 0.04388 -0.00239 0.04148 0.68931 D36 2.77083 -0.00005 0.04295 -0.00180 0.04115 2.81198 D37 2.86373 0.00025 0.04514 -0.00336 0.04178 2.90551 D38 -1.40296 0.00026 0.04573 -0.00299 0.04273 -1.36023 D39 0.72005 0.00018 0.04480 -0.00240 0.04240 0.76245 D40 -1.35164 -0.00080 -0.14144 -0.04638 -0.18781 -1.53945 D41 0.82471 -0.00099 -0.15100 -0.04939 -0.20039 0.62432 D42 2.88251 -0.00058 -0.14363 -0.04830 -0.19194 2.69057 D43 1.07941 -0.00000 -0.00034 -0.00008 -0.00042 1.07900 D44 -3.05526 0.00004 0.00001 0.00035 0.00036 -3.05490 D45 -0.99082 -0.00001 -0.00046 0.00053 0.00006 -0.99076 D46 -1.02699 -0.00002 -0.00014 0.00033 0.00019 -1.02680 D47 1.12152 0.00003 0.00022 0.00075 0.00097 1.12249 D48 -3.09722 -0.00002 -0.00026 0.00093 0.00067 -3.09655 D49 -3.13076 -0.00002 -0.00117 0.00046 -0.00071 -3.13147 D50 -0.98225 0.00002 -0.00081 0.00088 0.00007 -0.98218 D51 1.08220 -0.00003 -0.00129 0.00106 -0.00023 1.08197 D52 -1.07762 -0.00001 0.00019 0.00047 0.00066 -1.07696 D53 3.04436 -0.00004 -0.00093 0.00098 0.00005 3.04441 D54 1.00731 -0.00001 0.00032 0.00097 0.00128 1.00859 D55 1.00080 -0.00001 0.00066 0.00026 0.00092 1.00172 D56 -1.16042 -0.00003 -0.00045 0.00077 0.00032 -1.16010 D57 3.08572 -0.00001 0.00079 0.00076 0.00155 3.08727 D58 3.11452 0.00002 0.00119 -0.00021 0.00098 3.11551 D59 0.95331 -0.00000 0.00008 0.00030 0.00037 0.95369 D60 -1.08374 0.00002 0.00132 0.00029 0.00161 -1.08213 D61 1.06945 -0.00000 -0.00119 -0.00011 -0.00130 1.06816 D62 -3.05563 0.00002 -0.00084 -0.00004 -0.00088 -3.05652 D63 -0.83992 0.00000 -0.00028 -0.00051 -0.00079 -0.84071 D64 -1.00312 0.00000 -0.00129 -0.00007 -0.00135 -1.00447 D65 1.15498 0.00002 -0.00094 -0.00000 -0.00094 1.15404 D66 -2.91249 0.00001 -0.00038 -0.00048 -0.00085 -2.91334 D67 -3.10490 -0.00002 -0.00110 0.00017 -0.00093 -3.10583 D68 -0.94680 -0.00000 -0.00075 0.00023 -0.00051 -0.94732 D69 1.26891 -0.00002 -0.00019 -0.00024 -0.00043 1.26849 D70 -2.76936 0.00003 0.00099 0.00030 0.00129 -2.76807 D71 0.84221 -0.00000 0.01057 -0.01106 -0.00049 0.84173 D72 -0.70363 -0.00000 0.00038 0.00087 0.00125 -0.70238 D73 2.90795 -0.00003 0.00995 -0.01049 -0.00053 2.90742 D74 1.42356 0.00003 0.00011 0.00032 0.00043 1.42398 D75 -1.24805 0.00000 0.00968 -0.01104 -0.00135 -1.24940 D76 -1.11771 0.00003 0.00010 -0.00002 0.00008 -1.11763 D77 0.98337 0.00003 0.00023 -0.00034 -0.00011 0.98325 D78 3.04067 -0.00002 0.00015 0.00047 0.00062 3.04128 D79 3.06397 0.00004 0.00035 -0.00036 -0.00001 3.06397 D80 -1.11814 0.00004 0.00048 -0.00068 -0.00020 -1.11834 D81 0.93916 -0.00001 0.00039 0.00013 0.00053 0.93969 D82 0.95348 0.00002 0.00003 0.00004 0.00007 0.95355 D83 3.05456 0.00002 0.00016 -0.00028 -0.00013 3.05443 D84 -1.17133 -0.00003 0.00008 0.00053 0.00060 -1.17073 D85 2.93003 0.00004 0.00923 0.00052 0.00975 2.93978 D86 -1.25906 0.00002 0.00930 0.00087 0.01017 -1.24889 D87 0.85768 0.00007 0.00974 0.00011 0.00985 0.86753 D88 -3.13777 -0.00006 0.00209 0.00123 0.00332 -3.13446 D89 1.07881 -0.00002 0.00098 0.00026 0.00124 1.08004 D90 -1.06810 -0.00001 0.00078 0.00011 0.00088 -1.06722 D91 1.00367 -0.00010 0.00320 0.00121 0.00441 1.00808 D92 -1.06294 -0.00006 0.00208 0.00025 0.00233 -1.06061 D93 3.07334 -0.00004 0.00188 0.00009 0.00198 3.07531 D94 -1.02654 -0.00009 0.00315 0.00274 0.00588 -1.02066 D95 -3.09315 -0.00005 0.00203 0.00177 0.00380 -3.08935 D96 1.04313 -0.00004 0.00183 0.00162 0.00345 1.04658 D97 -1.02436 -0.00009 -0.00111 0.00041 -0.00070 -1.02506 D98 1.10482 -0.00001 -0.00188 0.00008 -0.00180 1.10302 D99 -3.10640 0.00001 -0.00202 -0.00191 -0.00393 -3.11033 D100 3.11598 -0.00019 -0.00177 0.00132 -0.00044 3.11553 D101 -1.05699 -0.00015 -0.00129 0.00117 -0.00012 -1.05711 D102 0.97930 -0.00016 -0.00122 0.00142 0.00020 0.97950 D103 -1.07401 0.00008 -0.00097 -0.00001 -0.00098 -1.07499 D104 1.03620 0.00012 -0.00050 -0.00016 -0.00066 1.03554 D105 3.07249 0.00010 -0.00043 0.00009 -0.00034 3.07215 D106 1.07204 0.00001 0.00008 0.00034 0.00042 1.07246 D107 -3.10093 0.00005 0.00056 0.00019 0.00074 -3.10019 D108 -1.06464 0.00004 0.00063 0.00044 0.00107 -1.06358 D109 3.03050 0.00020 0.01563 0.00786 0.02349 3.05399 D110 0.89806 -0.00010 0.01575 0.01016 0.02591 0.92397 D111 -1.16791 -0.00001 0.01535 0.00954 0.02489 -1.14302 D112 1.10572 0.00007 0.00070 -0.00073 -0.00003 1.10569 D113 -3.03040 0.00008 0.00201 -0.00147 0.00054 -3.02986 D114 -0.98418 0.00004 0.00045 -0.00078 -0.00033 -0.98452 D115 -0.98186 0.00002 0.00038 -0.00044 -0.00007 -0.98192 D116 1.16521 0.00003 0.00169 -0.00118 0.00051 1.16571 D117 -3.07176 -0.00000 0.00013 -0.00050 -0.00037 -3.07213 D118 -3.03978 0.00000 -0.00004 -0.00034 -0.00038 -3.04016 D119 -0.89271 0.00001 0.00127 -0.00107 0.00019 -0.89252 D120 1.15350 -0.00002 -0.00029 -0.00039 -0.00068 1.15282 D121 -1.05632 -0.00011 -0.00129 0.00017 -0.00112 -1.05744 D122 1.06134 -0.00005 -0.00151 -0.00011 -0.00162 1.05972 D123 -3.12972 -0.00004 -0.00113 -0.00041 -0.00154 -3.13126 D124 -0.84770 -0.00004 0.00095 -0.00219 -0.00124 -0.84894 D125 -2.89869 -0.00001 0.00347 -0.00437 -0.00090 -2.89960 D126 1.21489 0.00001 0.00254 -0.00358 -0.00103 1.21386 D127 -2.97016 -0.00008 -0.00021 -0.00171 -0.00192 -2.97208 D128 1.26203 -0.00005 0.00231 -0.00388 -0.00158 1.26045 D129 -0.90757 -0.00002 0.00138 -0.00309 -0.00171 -0.90927 D130 1.23102 -0.00004 0.00059 -0.00248 -0.00190 1.22912 D131 -0.81998 -0.00001 0.00310 -0.00466 -0.00156 -0.82153 D132 -2.98958 0.00001 0.00218 -0.00387 -0.00168 -2.99126 D133 0.50813 0.00006 -0.00288 0.00346 0.00058 0.50871 D134 -2.95269 0.00004 0.00332 -0.00471 -0.00139 -2.95409 D135 2.58801 -0.00006 -0.00219 0.00175 -0.00044 2.58758 D136 -0.87281 -0.00008 0.00401 -0.00642 -0.00241 -0.87522 D137 -1.56999 0.00001 -0.00429 0.00472 0.00043 -1.56956 D138 1.25237 -0.00001 0.00191 -0.00345 -0.00154 1.25082 D139 -2.24146 -0.00009 0.04367 -0.05184 -0.00817 -2.24963 D140 1.98174 -0.00003 0.04431 -0.05161 -0.00731 1.97443 D141 -0.09875 -0.00012 0.04551 -0.05368 -0.00817 -0.10692 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.182984 0.001800 NO RMS Displacement 0.018662 0.001200 NO Predicted change in Energy=-2.535422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.690053 -0.816287 -2.122342 2 6 0 -4.972813 -3.573103 1.405639 3 6 0 -3.792246 -6.705343 0.600086 4 6 0 -5.200566 -2.857189 -0.929455 5 6 0 -6.071425 -4.088508 -1.181770 6 6 0 -5.669399 -5.172852 -0.164529 7 6 0 -4.212891 -5.619239 -0.393679 8 6 0 -3.369704 -4.346328 -0.157792 9 6 0 -3.741349 -3.252753 -1.161202 10 6 0 -2.827470 -2.042984 -1.061313 11 6 0 -5.426905 -2.378310 0.539188 12 7 0 -3.391141 -0.969793 -1.880141 13 7 0 -5.548165 -1.794353 -1.855812 14 7 0 -5.120574 0.299633 -2.714154 15 8 0 -5.779816 -4.707938 1.174801 16 8 0 -3.608977 -3.900676 1.163328 17 8 0 -5.074323 -3.233434 2.719036 18 8 0 -7.427604 -3.711867 -1.084130 19 8 0 -4.007376 -6.182844 -1.674603 20 8 0 -1.562318 -2.350005 -1.577682 21 8 0 -4.812502 -1.243215 0.897353 22 8 0 -4.723106 -7.762467 0.702649 23 1 0 -3.601236 -6.256555 1.572811 24 1 0 -2.860836 -7.132232 0.226216 25 1 0 -5.885726 -4.460876 -2.195801 26 1 0 -6.344772 -6.022339 -0.257494 27 1 0 -2.306750 -4.577362 -0.229039 28 1 0 -3.618355 -3.636374 -2.178341 29 1 0 -2.782655 -1.699382 -0.028585 30 1 0 -6.526690 -2.350889 0.669458 31 1 0 -2.790678 -0.176779 -2.028330 32 1 0 -6.532281 -1.597197 -1.942712 33 1 0 -6.093126 0.434438 -2.916126 34 1 0 -4.484196 1.029770 -2.971825 35 1 0 -7.974979 -4.424160 -1.414993 36 1 0 -4.316564 -5.602361 -2.368387 37 1 0 -0.895569 -2.102274 -0.938786 38 1 0 -5.367358 -7.530934 1.371570 39 1 0 -4.945477 -2.267645 2.686674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486272 0.000000 3 C 6.549706 3.442903 0.000000 4 C 2.418446 2.452971 4.373917 0.000000 5 C 3.674274 2.857845 3.900961 1.529120 0.000000 6 C 4.875634 2.347308 2.541037 2.483387 1.540197 7 C 5.126822 2.828728 1.531056 2.981859 2.533451 8 C 4.250173 2.368998 2.513538 2.482953 2.900741 9 C 2.785713 2.864926 3.876223 1.529540 2.475513 10 C 2.469774 3.609655 5.042681 2.512349 3.836916 11 C 3.172792 1.544171 4.625909 1.561238 2.510354 12 N 1.330187 4.480542 6.261705 2.782100 4.171094 13 N 1.328159 3.759261 5.764765 1.452096 2.447710 14 N 1.334492 5.656201 7.862464 3.627268 4.744270 15 O 5.215714 1.411521 2.875823 2.861589 2.454008 16 O 4.634416 1.423400 2.866529 2.828739 3.405645 17 O 5.424868 1.360401 4.264718 3.670011 4.116024 18 O 4.117821 3.499172 5.001331 2.390418 1.410891 19 O 5.428301 4.150989 2.343821 3.610946 2.981515 20 O 3.525857 4.693362 5.355766 3.730185 4.848833 21 O 3.052183 2.390069 5.564543 2.468346 3.742103 22 O 7.498739 4.255270 1.412279 5.191675 4.343613 23 H 6.666048 3.018292 1.088158 4.513854 4.288354 24 H 6.982329 4.303358 1.090660 5.008583 4.642689 25 H 3.836412 3.819938 4.151780 2.155201 1.096084 26 H 5.772238 3.262981 2.778008 3.432043 2.160719 27 H 4.838430 3.284600 2.724418 3.438567 3.914007 28 H 3.017377 3.831902 4.143485 2.161074 2.686100 29 H 2.966790 3.219413 5.145303 2.828140 4.225372 30 H 3.677279 2.109574 5.142301 2.138099 2.579463 31 H 2.006349 5.299894 7.108718 3.768247 5.175094 32 H 2.008953 4.188985 6.329832 2.094692 2.645383 33 H 2.040348 5.999428 8.284580 3.946940 4.844120 34 H 2.042529 6.370822 8.548059 4.448922 5.649811 35 H 4.930296 4.206336 5.172968 3.223122 1.946939 36 H 4.806925 4.334954 3.209878 3.223035 2.603718 37 H 4.177640 4.927838 5.652178 4.370696 5.549203 38 H 7.599515 3.977594 1.938495 5.212142 4.343449 39 H 5.029743 1.829213 5.037555 3.672740 4.421331 6 7 8 9 10 6 C 0.000000 7 C 1.540515 0.000000 8 C 2.443723 1.544963 0.000000 9 C 2.897846 2.532134 1.529986 0.000000 10 C 4.321672 3.892907 2.532935 1.519438 0.000000 11 C 2.891969 3.584368 2.931033 2.548936 3.071011 12 N 5.079319 4.949969 3.790506 2.418972 1.462855 13 N 3.780131 4.307035 3.760525 2.423634 2.845212 14 N 6.062169 6.421958 5.584397 4.115018 3.671248 15 O 1.422020 2.397051 2.777626 3.424882 4.562733 16 O 2.761698 2.396340 1.414643 2.416768 3.001800 17 O 3.525678 4.015361 3.524258 4.102857 4.555936 18 O 2.464027 3.801207 4.210368 3.715535 4.893559 19 O 2.462261 1.414444 2.465792 2.986601 4.348188 20 O 5.180113 4.372104 3.044345 2.395116 1.400538 21 O 4.159797 4.601727 3.581105 3.069733 2.901096 22 O 2.890255 2.460829 3.773866 4.977480 6.278335 23 H 2.910337 2.155777 2.587965 4.064146 5.029066 24 H 3.446720 2.121667 2.857913 4.213145 5.249694 25 H 2.163279 2.718056 3.239903 2.669890 4.060320 26 H 1.089220 2.173926 3.416136 3.907059 5.371481 27 H 3.415578 2.178529 1.090102 2.163698 2.717885 28 H 3.259292 2.733175 2.156034 1.094013 2.100510 29 H 4.518491 4.188573 2.714340 2.148226 1.089310 30 H 3.064956 4.143192 3.825269 3.452941 4.095681 31 H 6.059830 5.857913 4.606444 3.334262 2.102189 32 H 4.085561 4.894476 4.554729 3.337803 3.834217 33 H 6.260394 6.822392 6.154767 4.712323 4.499162 34 H 6.910726 7.136509 6.169547 4.708522 3.979525 35 H 2.727619 4.077328 4.774429 4.400026 5.682600 36 H 2.621380 1.977500 2.713097 2.703484 4.073697 37 H 5.728645 4.865266 3.430317 3.077586 1.936691 38 H 2.830438 2.846660 4.058482 5.230838 6.518246 39 H 4.134447 4.610688 3.859400 4.150483 4.310897 11 12 13 14 15 11 C 0.000000 12 N 3.461417 0.000000 13 N 2.468144 2.309381 0.000000 14 N 4.224861 2.301729 2.303120 0.000000 15 O 2.440433 5.386294 4.210375 6.374507 0.000000 16 O 2.451940 4.230867 4.160800 5.912900 2.316105 17 O 2.367971 5.395331 4.819202 6.481069 2.248676 18 O 2.901091 4.944252 2.793679 4.906271 2.968187 19 O 4.624977 5.253369 4.654646 6.659008 3.665514 20 O 4.406469 2.311073 4.033990 4.579665 5.560871 21 O 1.339483 3.132013 2.902563 3.939324 3.607905 22 O 5.432421 7.388190 6.545597 8.765271 3.266453 23 H 4.409334 6.317980 5.954598 7.979352 2.702376 24 H 5.411324 6.534035 6.328470 8.305709 3.911197 25 H 3.468107 4.302354 2.709223 4.849391 3.381304 26 H 3.841371 6.073314 4.589670 6.892110 2.024425 27 H 3.893760 4.112978 4.571466 6.154549 3.748333 28 H 3.498363 2.692805 2.687236 4.246871 4.130826 29 H 2.788435 2.081061 3.315995 4.083406 4.413901 30 H 1.107813 4.270778 2.764820 4.522307 2.523662 31 H 4.288191 1.005678 3.201569 2.475023 6.302888 32 H 2.826981 3.203796 1.007426 2.487168 4.467863 33 H 4.504953 3.216497 2.527599 1.002408 6.578592 34 H 4.983064 2.526815 3.217636 1.002233 7.196834 35 H 3.807493 5.758522 3.605500 5.670068 3.406803 36 H 4.481222 4.749260 4.034910 5.966533 3.936404 37 H 4.774266 2.897679 4.752095 5.174143 5.925589 38 H 5.219763 7.584696 6.584607 8.835826 2.859746 39 H 2.203569 4.995616 4.606671 5.982517 2.989467 16 17 18 19 20 16 O 0.000000 17 O 2.238901 0.000000 18 O 4.434933 4.497877 0.000000 19 O 3.663450 5.398283 4.260558 0.000000 20 O 3.755866 5.619289 6.041509 4.547346 0.000000 21 O 2.929389 2.710728 4.106005 5.627000 4.232550 22 O 4.045608 4.970042 5.187895 2.942585 6.669725 23 H 2.391214 3.552897 5.308094 3.273542 5.417003 24 H 3.446861 5.129747 5.854167 2.414332 5.273508 25 H 4.096482 5.130362 2.043089 2.600966 4.850743 26 H 3.742295 4.272209 2.682189 2.738135 6.172585 27 H 2.022964 4.261074 5.263402 2.749428 2.708161 28 H 3.352118 5.125086 3.964010 2.624805 2.498564 29 H 2.636126 3.892875 5.171056 4.930593 2.076591 30 H 3.340479 2.662522 2.395616 5.150286 5.449277 31 H 4.972294 6.090620 5.906729 6.138265 2.536703 32 H 4.847598 5.151195 2.451651 5.241678 5.039891 33 H 6.450283 6.800462 4.725344 7.048415 5.483865 34 H 6.494213 7.135058 5.891533 7.343837 4.680158 35 H 5.097426 5.188625 0.957315 4.347672 6.741721 36 H 3.983644 5.662851 3.860292 0.955978 4.334617 37 H 3.875012 5.667555 6.728997 5.184190 0.956093 38 H 4.039064 4.513318 4.986015 3.598064 7.072371 39 H 2.602615 0.974883 4.739799 5.935449 5.444013 21 22 23 24 25 21 O 0.000000 22 O 6.522772 0.000000 23 H 5.201634 2.069673 0.000000 24 H 6.240188 2.022928 1.768706 0.000000 25 H 4.590507 4.544579 4.758760 4.706620 0.000000 26 H 5.149908 2.565096 3.306337 3.688313 2.530993 27 H 4.320196 4.105084 2.782454 2.653607 4.085436 28 H 4.075917 5.152206 4.575673 4.310076 2.412692 29 H 2.277221 6.407890 4.899221 5.439383 4.685267 30 H 2.053611 5.704313 4.962716 6.041208 3.615603 31 H 3.712773 8.290669 7.112587 7.312060 5.287803 32 H 3.338999 6.948497 6.531428 6.987158 2.946650 33 H 4.358571 9.064311 8.433828 8.807752 4.952371 34 H 4.499421 9.532170 8.632721 8.915214 5.719589 35 H 5.046446 5.118924 5.604844 6.015121 2.230692 36 H 5.469293 3.776585 4.058658 3.345387 1.948087 37 H 4.410415 7.027243 5.557591 5.524490 5.660810 38 H 6.329941 0.957143 2.187173 2.784502 4.734986 39 H 2.066109 5.846271 4.354203 5.836420 5.434418 26 27 28 29 30 26 H 0.000000 27 H 4.288868 0.000000 28 H 4.100712 2.530917 0.000000 29 H 5.606161 2.923941 3.011940 0.000000 30 H 3.791026 4.855138 4.268588 3.863875 0.000000 31 H 7.066684 4.778782 3.560386 2.513437 5.095351 32 H 4.738882 5.447308 3.564370 4.211178 2.718734 33 H 6.987247 6.831926 4.820822 4.883677 4.560969 34 H 7.782132 6.610905 4.811673 4.359607 5.372111 35 H 2.559601 5.792994 4.492603 6.025510 3.277335 36 H 2.957343 3.109145 2.094927 4.802165 4.968423 37 H 6.747214 2.936194 3.362071 2.133514 5.861552 38 H 2.425911 4.544541 5.552340 6.530552 5.354425 39 H 4.972312 4.560598 5.225232 3.517578 2.564435 31 32 33 34 35 31 H 0.000000 32 H 4.003063 0.000000 33 H 3.473893 2.295198 0.000000 34 H 2.283407 3.486356 1.716443 0.000000 35 H 6.730038 3.217388 5.422245 6.659928 0.000000 36 H 5.646318 4.596949 6.316576 6.661636 3.959940 37 H 2.913087 5.747652 6.112232 5.178918 7.465654 38 H 8.501893 6.895705 9.075143 9.640057 4.921043 39 H 5.589825 4.939500 6.325323 6.565389 5.536435 36 37 38 39 36 H 0.000000 37 H 5.098782 0.000000 38 H 4.337146 7.403039 0.000000 39 H 6.088473 5.438112 5.441479 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.120251 0.087260 0.593784 2 6 0 0.823168 0.913184 -1.379521 3 6 0 3.292238 -1.082305 -0.047119 4 6 0 -0.744546 0.521516 0.465997 5 6 0 0.339927 0.991697 1.436077 6 6 0 1.709927 0.723204 0.785524 7 6 0 1.931183 -0.788702 0.589638 8 6 0 0.803944 -1.230007 -0.370307 9 6 0 -0.571022 -0.983254 0.253745 10 6 0 -1.699155 -1.546583 -0.593998 11 6 0 -0.584596 1.300984 -0.877249 12 7 0 -2.969448 -1.067266 -0.049431 13 7 0 -2.062360 0.764447 1.025400 14 7 0 -4.348296 0.525196 0.878362 15 8 0 1.823631 1.351122 -0.485275 16 8 0 0.936569 -0.492798 -1.570369 17 8 0 1.040626 1.498728 -2.588050 18 8 0 0.123644 2.354263 1.731453 19 8 0 1.924724 -1.506113 1.808626 20 8 0 -1.706891 -2.945104 -0.519254 21 8 0 -1.521987 1.082013 -1.808681 22 8 0 4.362181 -0.406815 0.580150 23 1 0 3.255157 -0.854045 -1.110421 24 1 0 3.472894 -2.151285 0.071985 25 1 0 0.265736 0.417713 2.366904 26 1 0 2.495251 1.142551 1.413071 27 1 0 0.916821 -2.283045 -0.628557 28 1 0 -0.632000 -1.502593 1.214699 29 1 0 -1.606452 -1.185601 -1.617568 30 1 0 -0.485217 2.365052 -0.585473 31 1 0 -3.793908 -1.506438 -0.421966 32 1 0 -2.212255 1.686850 1.401710 33 1 0 -4.487587 1.387113 1.370826 34 1 0 -5.161060 0.004714 0.608209 35 1 0 0.680432 2.607188 2.467977 36 1 0 1.138266 -1.323430 2.320491 37 1 0 -1.723991 -3.305220 -1.404770 38 1 0 4.458541 0.451198 0.167050 39 1 0 0.135213 1.568296 -2.942712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4929675 0.2582325 0.2448816 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.5041052920 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.4648464676 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53612 LenP2D= 111457. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.20D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002953 -0.000333 -0.000229 Ang= -0.34 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17251212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2393 2069. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2398 2378. Error on total polarization charges = 0.00892 SCF Done: E(RwB97XD) = -1195.57383205 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53612 LenP2D= 111457. 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 -0.000090687 -0.000048751 0.000080750 2 6 -0.000162306 -0.000235125 -0.000218522 3 6 0.000075480 0.000026941 0.000046339 4 6 -0.000006761 -0.000013903 0.000165113 5 6 0.000010273 -0.000222728 0.000207802 6 6 -0.000209625 0.000089149 -0.000273900 7 6 0.000166185 0.000288340 -0.000023730 8 6 -0.000023126 -0.000236032 -0.000216283 9 6 0.000025219 0.000040491 -0.000038319 10 6 0.000004897 0.000166811 0.000027383 11 6 0.000031150 -0.000058703 -0.000095136 12 7 0.000050923 -0.000006055 -0.000061656 13 7 0.000125424 0.000194778 -0.000081305 14 7 0.000073150 0.000004811 -0.000055369 15 8 0.000020989 0.000250626 0.000253532 16 8 0.000085148 0.000015819 0.000162911 17 8 -0.000001033 -0.000037365 0.000113635 18 8 0.000003417 0.000133377 -0.000108545 19 8 0.000009412 -0.000026707 -0.000029487 20 8 -0.000005480 -0.000218801 0.000101828 21 8 -0.000038975 0.000051956 0.000024622 22 8 -0.000076543 -0.000116109 0.000143127 23 1 -0.000023444 -0.000075817 -0.000094507 24 1 0.000027707 0.000020513 0.000104910 25 1 0.000016410 0.000017509 -0.000032088 26 1 0.000103522 -0.000022298 0.000065842 27 1 -0.000018846 0.000020603 -0.000002400 28 1 0.000001418 -0.000012583 -0.000001589 29 1 -0.000041563 -0.000047177 -0.000022101 30 1 0.000005203 0.000004422 0.000004040 31 1 -0.000026013 0.000003469 -0.000023057 32 1 -0.000069111 -0.000054048 0.000013863 33 1 -0.000005453 -0.000029538 0.000034271 34 1 -0.000011771 -0.000024673 0.000017018 35 1 0.000004354 -0.000036334 0.000060874 36 1 -0.000018568 0.000014414 -0.000024700 37 1 0.000010065 0.000113574 -0.000064675 38 1 0.000003819 0.000002485 -0.000151601 39 1 -0.000024862 0.000062660 -0.000008889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288340 RMS 0.000099615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189495 RMS 0.000042578 Search for a local minimum. Step number 33 out of a maximum of 234 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 27 28 29 31 32 33 DE= -2.26D-04 DEPred=-2.54D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 1.0607D+00 1.0761D+00 Trust test= 8.90D-01 RLast= 3.59D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00296 0.00386 0.00524 0.00780 Eigenvalues --- 0.00821 0.00861 0.00909 0.00964 0.01272 Eigenvalues --- 0.01315 0.01638 0.01681 0.01963 0.02119 Eigenvalues --- 0.02626 0.02983 0.03193 0.03437 0.03672 Eigenvalues --- 0.04328 0.04377 0.04686 0.04784 0.04981 Eigenvalues --- 0.05050 0.05133 0.05345 0.05547 0.05880 Eigenvalues --- 0.05952 0.06041 0.06109 0.06202 0.06343 Eigenvalues --- 0.06647 0.06668 0.06919 0.07146 0.07429 Eigenvalues --- 0.07598 0.07783 0.08515 0.08769 0.09225 Eigenvalues --- 0.10092 0.10423 0.11014 0.11470 0.12106 Eigenvalues --- 0.12746 0.12928 0.13582 0.13978 0.14217 Eigenvalues --- 0.15169 0.15551 0.15883 0.15955 0.16087 Eigenvalues --- 0.16266 0.16412 0.16843 0.17199 0.18519 Eigenvalues --- 0.19098 0.20851 0.22803 0.23152 0.24029 Eigenvalues --- 0.25079 0.25430 0.26022 0.26265 0.27144 Eigenvalues --- 0.28471 0.29034 0.30507 0.31167 0.32058 Eigenvalues --- 0.33005 0.34571 0.35368 0.36383 0.37095 Eigenvalues --- 0.37156 0.37194 0.37230 0.37235 0.37298 Eigenvalues --- 0.37322 0.37491 0.37944 0.39363 0.40259 Eigenvalues --- 0.41311 0.42934 0.45078 0.47240 0.47690 Eigenvalues --- 0.47968 0.48081 0.49796 0.52729 0.55149 Eigenvalues --- 0.55489 0.55552 0.55767 0.55955 0.59782 Eigenvalues --- 0.66475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.25238967D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14588 0.54676 -0.54586 -0.25194 -0.11177 RFO-DIIS coefs: -0.00089 0.08273 0.13509 Iteration 1 RMS(Cart)= 0.00560493 RMS(Int)= 0.00016202 Iteration 2 RMS(Cart)= 0.00016668 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51369 -0.00000 0.00050 -0.00025 0.00024 2.51393 R2 2.50986 -0.00011 -0.00101 0.00030 -0.00070 2.50915 R3 2.52182 -0.00006 0.00008 0.00000 0.00008 2.52191 R4 2.91806 0.00002 -0.00027 0.00030 0.00003 2.91810 R5 2.66739 -0.00019 -0.00004 -0.00060 -0.00064 2.66674 R6 2.68984 0.00010 0.00034 0.00003 0.00037 2.69020 R7 2.57079 0.00011 0.00019 -0.00008 0.00012 2.57090 R8 2.89328 0.00013 0.00136 -0.00043 0.00094 2.89421 R9 2.66882 0.00013 -0.00140 0.00164 0.00025 2.66907 R10 2.05632 -0.00012 -0.00070 0.00035 -0.00035 2.05597 R11 2.06105 -0.00002 -0.00066 0.00050 -0.00016 2.06089 R12 2.88962 -0.00002 -0.00042 0.00048 0.00006 2.88968 R13 2.89041 0.00004 0.00040 -0.00040 0.00001 2.89042 R14 2.95031 -0.00005 -0.00048 -0.00005 -0.00053 2.94978 R15 2.74406 0.00004 -0.00041 0.00041 -0.00001 2.74406 R16 2.91055 -0.00017 -0.00052 -0.00047 -0.00099 2.90957 R17 2.66620 0.00002 0.00039 -0.00017 0.00022 2.66642 R18 2.07130 0.00003 -0.00017 0.00015 -0.00002 2.07128 R19 2.91115 0.00011 -0.00130 0.00184 0.00054 2.91169 R20 2.68723 0.00016 0.00060 0.00042 0.00102 2.68825 R21 2.05833 -0.00005 -0.00033 -0.00003 -0.00036 2.05797 R22 2.91956 -0.00016 -0.00015 -0.00082 -0.00097 2.91859 R23 2.67291 0.00005 0.00068 -0.00013 0.00056 2.67347 R24 2.89126 -0.00000 0.00011 0.00019 0.00030 2.89156 R25 2.67329 0.00015 -0.00036 0.00061 0.00025 2.67354 R26 2.05999 -0.00002 -0.00014 -0.00011 -0.00024 2.05975 R27 2.87132 0.00001 -0.00063 0.00011 -0.00052 2.87080 R28 2.06739 0.00001 -0.00024 0.00020 -0.00004 2.06734 R29 2.76439 0.00002 0.00155 -0.00001 0.00154 2.76593 R30 2.64663 0.00001 -0.00043 -0.00033 -0.00076 2.64588 R31 2.05850 -0.00004 0.00024 -0.00032 -0.00008 2.05842 R32 2.53126 0.00003 0.00030 -0.00008 0.00022 2.53148 R33 2.09346 -0.00001 -0.00043 0.00024 -0.00018 2.09328 R34 1.90046 -0.00001 -0.00015 0.00007 -0.00008 1.90037 R35 1.90376 0.00006 -0.00065 0.00054 -0.00011 1.90365 R36 1.89428 -0.00000 -0.00004 0.00001 -0.00003 1.89425 R37 1.89395 -0.00003 0.00004 -0.00011 -0.00007 1.89387 R38 1.84226 0.00006 -0.00038 0.00045 0.00007 1.84234 R39 1.80906 0.00000 -0.00002 0.00002 0.00001 1.80907 R40 1.80654 0.00003 0.00021 -0.00012 0.00009 1.80663 R41 1.80675 -0.00001 0.00023 -0.00017 0.00006 1.80681 R42 1.80874 -0.00011 -0.00046 0.00063 0.00017 1.80891 A1 2.10526 0.00002 -0.00018 -0.00010 -0.00026 2.10500 A2 2.08550 -0.00002 0.00018 -0.00008 0.00009 2.08559 A3 2.09019 -0.00001 -0.00005 0.00018 0.00012 2.09031 A4 1.94141 0.00001 -0.00015 -0.00008 -0.00023 1.94118 A5 1.94369 -0.00001 0.00023 -0.00017 0.00006 1.94375 A6 1.90349 0.00000 -0.00023 -0.00008 -0.00031 1.90318 A7 1.91234 0.00003 -0.00050 0.00079 0.00029 1.91263 A8 1.89227 -0.00004 0.00050 -0.00027 0.00023 1.89251 A9 1.86848 -0.00000 0.00017 -0.00021 -0.00004 1.86845 A10 1.97908 -0.00006 -0.00081 -0.00020 -0.00101 1.97808 A11 1.91333 -0.00001 0.00034 -0.00105 -0.00070 1.91263 A12 1.86480 0.00011 0.00260 -0.00124 0.00134 1.86613 A13 1.93852 0.00003 0.00009 -0.00047 -0.00033 1.93819 A14 1.87004 -0.00002 -0.00276 0.00400 0.00123 1.87127 A15 1.89436 -0.00005 0.00057 -0.00099 -0.00040 1.89396 A16 1.88607 -0.00001 0.00042 -0.00027 0.00014 1.88622 A17 1.89616 -0.00002 0.00002 -0.00032 -0.00030 1.89586 A18 1.92601 0.00001 0.00027 -0.00032 -0.00006 1.92596 A19 1.93924 0.00005 -0.00048 0.00066 0.00018 1.93942 A20 1.89759 -0.00003 -0.00018 0.00042 0.00025 1.89783 A21 1.91867 0.00000 -0.00003 -0.00017 -0.00021 1.91846 A22 1.88523 0.00002 -0.00004 0.00008 0.00004 1.88528 A23 1.89763 -0.00006 -0.00006 -0.00045 -0.00051 1.89712 A24 1.90681 -0.00001 0.00042 -0.00026 0.00015 1.90697 A25 1.97484 0.00006 0.00033 0.00045 0.00078 1.97562 A26 1.90458 -0.00001 -0.00091 0.00044 -0.00046 1.90411 A27 1.89396 0.00000 0.00028 -0.00029 -0.00001 1.89395 A28 1.93109 -0.00001 -0.00042 0.00028 -0.00014 1.93095 A29 1.95154 -0.00000 0.00039 -0.00015 0.00023 1.95177 A30 1.90801 0.00004 0.00239 -0.00085 0.00154 1.90955 A31 1.88415 0.00001 -0.00019 -0.00017 -0.00035 1.88380 A32 1.92576 -0.00002 -0.00182 0.00079 -0.00103 1.92472 A33 1.86212 -0.00001 -0.00042 0.00012 -0.00030 1.86182 A34 1.94848 -0.00007 -0.00206 0.00063 -0.00143 1.94705 A35 1.91285 0.00004 0.00154 -0.00076 0.00077 1.91362 A36 1.83923 0.00001 0.00098 -0.00074 0.00024 1.83946 A37 1.82818 0.00002 0.00082 -0.00024 0.00058 1.82876 A38 1.96876 0.00002 -0.00035 0.00015 -0.00020 1.96856 A39 1.96846 -0.00002 -0.00097 0.00099 0.00001 1.96848 A40 1.93499 -0.00000 -0.00071 0.00046 -0.00025 1.93474 A41 1.88581 0.00001 0.00008 -0.00027 -0.00019 1.88562 A42 1.92578 0.00000 0.00061 -0.00002 0.00058 1.92637 A43 1.92433 -0.00000 0.00013 -0.00011 0.00001 1.92435 A44 1.92354 0.00000 -0.00029 -0.00004 -0.00032 1.92322 A45 1.86788 -0.00000 0.00023 -0.00004 0.00019 1.86807 A46 1.89359 -0.00002 -0.00007 0.00006 -0.00001 1.89359 A47 1.93685 -0.00001 -0.00011 0.00002 -0.00009 1.93676 A48 1.91645 0.00003 0.00004 -0.00032 -0.00029 1.91616 A49 1.96046 0.00005 -0.00030 0.00064 0.00034 1.96080 A50 1.90901 -0.00003 0.00042 -0.00044 -0.00002 1.90899 A51 1.84699 -0.00002 0.00004 0.00001 0.00004 1.84703 A52 1.89184 -0.00000 -0.00052 0.00007 -0.00043 1.89140 A53 1.92254 -0.00008 -0.00297 -0.00078 -0.00375 1.91879 A54 1.91582 0.00001 -0.00019 -0.00017 -0.00037 1.91545 A55 1.87813 0.00005 0.00343 0.00060 0.00402 1.88215 A56 1.89137 0.00000 -0.00044 0.00009 -0.00035 1.89103 A57 1.96224 0.00002 0.00076 0.00022 0.00097 1.96322 A58 1.82128 0.00000 0.00048 -0.00022 0.00026 1.82154 A59 1.95062 0.00002 -0.00067 0.00067 -0.00000 1.95062 A60 1.81843 -0.00002 0.00045 -0.00056 -0.00011 1.81832 A61 2.03193 0.00001 0.00014 0.00027 0.00041 2.03234 A62 1.83603 0.00001 0.00023 -0.00041 -0.00018 1.83585 A63 1.98553 -0.00002 -0.00049 0.00009 -0.00040 1.98513 A64 2.16862 -0.00002 -0.00061 0.00002 -0.00058 2.16804 A65 2.05466 -0.00002 -0.00161 -0.00013 -0.00174 2.05292 A66 2.01629 0.00004 0.00054 -0.00000 0.00052 2.01682 A67 2.10873 0.00002 0.00048 0.00006 0.00055 2.10928 A68 2.05976 0.00006 0.00075 0.00053 0.00126 2.06102 A69 2.01763 -0.00007 0.00308 -0.00203 0.00106 2.01868 A70 2.11158 -0.00005 0.00030 -0.00047 -0.00015 2.11143 A71 2.11573 0.00002 -0.00009 0.00008 0.00001 2.11574 A72 2.05587 0.00003 -0.00030 0.00039 0.00011 2.05598 A73 1.95249 -0.00003 0.00002 -0.00035 -0.00033 1.95216 A74 1.97528 -0.00003 0.00001 -0.00004 -0.00003 1.97525 A75 1.77771 -0.00001 0.00078 -0.00090 -0.00012 1.77759 A76 1.90399 -0.00002 -0.00048 0.00022 -0.00026 1.90373 A77 1.94795 0.00000 -0.00112 0.00066 -0.00047 1.94749 A78 1.90369 0.00002 0.00044 0.00046 0.00090 1.90459 A79 1.88950 0.00004 -0.00284 0.00261 -0.00023 1.88927 D1 -0.24342 -0.00003 -0.00210 -0.00085 -0.00295 -0.24637 D2 -3.05734 -0.00003 0.00395 -0.00045 0.00348 -3.05386 D3 2.97025 -0.00001 -0.00138 -0.00082 -0.00220 2.96805 D4 0.15633 -0.00000 0.00466 -0.00042 0.00422 0.16056 D5 0.34542 0.00001 0.00116 -0.00041 0.00075 0.34617 D6 3.00789 0.00001 0.01203 -0.00429 0.00772 3.01561 D7 -2.86844 -0.00001 0.00045 -0.00045 -0.00000 -2.86845 D8 -0.20597 -0.00001 0.01132 -0.00433 0.00697 -0.19901 D9 3.13005 0.00001 0.00501 0.00155 0.00656 3.13661 D10 -0.01094 -0.00002 -0.00187 -0.00037 -0.00224 -0.01318 D11 0.05990 0.00003 0.00573 0.00159 0.00732 0.06722 D12 -3.08108 0.00000 -0.00115 -0.00033 -0.00149 -3.08257 D13 -1.10282 -0.00003 0.00021 -0.00076 -0.00055 -1.10338 D14 2.97021 -0.00006 0.00012 -0.00136 -0.00124 2.96897 D15 0.81891 -0.00003 0.00080 -0.00149 -0.00069 0.81822 D16 1.03586 0.00001 -0.00038 0.00008 -0.00030 1.03556 D17 -1.17429 -0.00001 -0.00047 -0.00052 -0.00099 -1.17528 D18 2.95759 0.00001 0.00021 -0.00065 -0.00044 2.95716 D19 3.09413 0.00001 -0.00017 -0.00033 -0.00050 3.09363 D20 0.88398 -0.00002 -0.00026 -0.00093 -0.00119 0.88279 D21 -1.26732 0.00001 0.00042 -0.00106 -0.00064 -1.26796 D22 1.10619 -0.00001 -0.00086 0.00071 -0.00015 1.10605 D23 -1.05047 -0.00003 -0.00070 0.00043 -0.00027 -1.05074 D24 -3.08409 -0.00003 -0.00091 0.00039 -0.00052 -3.08461 D25 -1.11884 0.00000 0.00094 -0.00056 0.00038 -1.11846 D26 1.03649 0.00004 0.00055 -0.00021 0.00034 1.03683 D27 3.08508 0.00001 0.00098 -0.00023 0.00075 3.08583 D28 -0.49635 0.00002 -0.00030 0.00021 -0.00009 -0.49644 D29 -2.61278 0.00003 -0.00028 0.00052 0.00024 -2.61254 D30 1.60869 0.00001 -0.00005 -0.00016 -0.00021 1.60848 D31 0.84929 0.00003 -0.00367 -0.00025 -0.00394 0.84535 D32 2.86674 0.00003 -0.00294 -0.00064 -0.00360 2.86314 D33 -1.29377 0.00004 -0.00270 -0.00031 -0.00302 -1.29679 D34 -1.32814 0.00004 -0.00357 0.00134 -0.00223 -1.33037 D35 0.68931 0.00004 -0.00284 0.00094 -0.00189 0.68742 D36 2.81198 0.00004 -0.00260 0.00127 -0.00131 2.81067 D37 2.90551 0.00004 -0.00588 0.00375 -0.00214 2.90337 D38 -1.36023 0.00005 -0.00515 0.00336 -0.00179 -1.36202 D39 0.76245 0.00005 -0.00491 0.00369 -0.00122 0.76123 D40 -1.53945 0.00010 -0.02279 0.00228 -0.02050 -1.55995 D41 0.62432 0.00007 -0.02284 0.00037 -0.02244 0.60188 D42 2.69057 0.00001 -0.02366 0.00133 -0.02237 2.66820 D43 1.07900 0.00001 -0.00018 0.00029 0.00011 1.07910 D44 -3.05490 0.00006 0.00016 0.00061 0.00077 -3.05413 D45 -0.99076 0.00002 0.00069 -0.00014 0.00055 -0.99020 D46 -1.02680 -0.00003 0.00014 -0.00016 -0.00002 -1.02682 D47 1.12249 0.00002 0.00048 0.00017 0.00065 1.12314 D48 -3.09655 -0.00001 0.00102 -0.00059 0.00043 -3.09612 D49 -3.13147 -0.00002 0.00001 0.00045 0.00046 -3.13100 D50 -0.98218 0.00003 0.00035 0.00078 0.00113 -0.98105 D51 1.08197 -0.00001 0.00088 0.00002 0.00091 1.08287 D52 -1.07696 0.00002 0.00038 -0.00031 0.00007 -1.07689 D53 3.04441 -0.00002 0.00088 -0.00117 -0.00030 3.04411 D54 1.00859 -0.00001 0.00087 -0.00100 -0.00013 1.00846 D55 1.00172 0.00001 0.00038 -0.00048 -0.00010 1.00161 D56 -1.16010 -0.00003 0.00087 -0.00134 -0.00047 -1.16057 D57 3.08727 -0.00001 0.00087 -0.00116 -0.00030 3.08697 D58 3.11551 0.00003 -0.00008 -0.00001 -0.00009 3.11542 D59 0.95369 -0.00001 0.00042 -0.00087 -0.00046 0.95323 D60 -1.08213 0.00000 0.00041 -0.00069 -0.00028 -1.08241 D61 1.06816 -0.00002 0.00016 0.00008 0.00024 1.06840 D62 -3.05652 0.00002 -0.00025 0.00095 0.00071 -3.05581 D63 -0.84071 0.00000 -0.00060 0.00093 0.00033 -0.84039 D64 -1.00447 -0.00002 -0.00007 0.00022 0.00015 -1.00432 D65 1.15404 0.00001 -0.00048 0.00109 0.00061 1.15465 D66 -2.91334 -0.00001 -0.00084 0.00107 0.00023 -2.91311 D67 -3.10583 -0.00002 0.00048 -0.00062 -0.00014 -3.10597 D68 -0.94732 0.00001 0.00008 0.00025 0.00032 -0.94700 D69 1.26849 -0.00000 -0.00028 0.00023 -0.00006 1.26843 D70 -2.76807 0.00003 -0.00079 0.00135 0.00056 -2.76751 D71 0.84173 -0.00001 -0.01077 0.00449 -0.00630 0.83542 D72 -0.70238 0.00001 -0.00023 0.00109 0.00085 -0.70153 D73 2.90742 -0.00003 -0.01021 0.00422 -0.00601 2.90140 D74 1.42398 0.00005 -0.00096 0.00206 0.00110 1.42508 D75 -1.24940 0.00002 -0.01094 0.00519 -0.00576 -1.25517 D76 -1.11763 0.00001 -0.00001 0.00039 0.00037 -1.11726 D77 0.98325 0.00001 -0.00028 0.00026 -0.00002 0.98323 D78 3.04128 0.00003 0.00096 -0.00022 0.00074 3.04202 D79 3.06397 0.00003 -0.00012 0.00061 0.00049 3.06446 D80 -1.11834 0.00003 -0.00038 0.00048 0.00010 -1.11823 D81 0.93969 0.00005 0.00086 0.00000 0.00086 0.94055 D82 0.95355 0.00000 -0.00005 0.00036 0.00032 0.95387 D83 3.05443 -0.00000 -0.00031 0.00024 -0.00007 3.05436 D84 -1.17073 0.00001 0.00093 -0.00024 0.00069 -1.17004 D85 2.93978 0.00002 -0.00141 0.00417 0.00276 2.94254 D86 -1.24889 0.00004 -0.00129 0.00425 0.00296 -1.24593 D87 0.86753 0.00007 -0.00203 0.00490 0.00287 0.87040 D88 -3.13446 0.00004 0.00207 -0.00157 0.00051 -3.13395 D89 1.08004 0.00001 0.00082 -0.00083 -0.00002 1.08002 D90 -1.06722 0.00002 0.00167 -0.00198 -0.00031 -1.06753 D91 1.00808 0.00005 0.00198 -0.00144 0.00054 1.00862 D92 -1.06061 0.00002 0.00072 -0.00071 0.00002 -1.06059 D93 3.07531 0.00003 0.00158 -0.00186 -0.00028 3.07504 D94 -1.02066 0.00006 0.00359 -0.00192 0.00166 -1.01899 D95 -3.08935 0.00004 0.00233 -0.00119 0.00114 -3.08821 D96 1.04658 0.00004 0.00318 -0.00234 0.00085 1.04742 D97 -1.02506 -0.00001 0.00049 -0.00050 -0.00001 -1.02506 D98 1.10302 -0.00002 0.00009 -0.00037 -0.00028 1.10274 D99 -3.11033 -0.00005 -0.00237 0.00054 -0.00183 -3.11216 D100 3.11553 0.00004 0.00075 0.00045 0.00120 3.11673 D101 -1.05711 0.00004 0.00052 0.00041 0.00094 -1.05617 D102 0.97950 0.00004 0.00118 0.00020 0.00138 0.98087 D103 -1.07499 -0.00001 -0.00043 0.00066 0.00023 -1.07476 D104 1.03554 -0.00001 -0.00065 0.00063 -0.00002 1.03552 D105 3.07215 -0.00001 0.00000 0.00041 0.00041 3.07257 D106 1.07246 0.00001 -0.00088 0.00126 0.00039 1.07285 D107 -3.10019 0.00001 -0.00110 0.00123 0.00013 -3.10005 D108 -1.06358 0.00001 -0.00045 0.00101 0.00057 -1.06301 D109 3.05399 -0.00004 0.00424 0.00016 0.00440 3.05839 D110 0.92397 0.00002 0.00632 -0.00020 0.00612 0.93010 D111 -1.14302 0.00000 0.00620 -0.00069 0.00550 -1.13752 D112 1.10569 0.00001 -0.00079 0.00049 -0.00030 1.10539 D113 -3.02986 0.00002 -0.00118 0.00098 -0.00019 -3.03005 D114 -0.98452 0.00001 -0.00104 0.00110 0.00006 -0.98446 D115 -0.98192 0.00001 -0.00052 0.00061 0.00009 -0.98184 D116 1.16571 0.00002 -0.00091 0.00110 0.00020 1.16591 D117 -3.07213 0.00000 -0.00077 0.00122 0.00045 -3.07168 D118 -3.04016 0.00001 -0.00070 0.00075 0.00005 -3.04011 D119 -0.89252 0.00002 -0.00109 0.00124 0.00016 -0.89236 D120 1.15282 0.00001 -0.00095 0.00136 0.00041 1.15323 D121 -1.05744 0.00001 0.00041 -0.00017 0.00023 -1.05721 D122 1.05972 0.00001 -0.00034 0.00015 -0.00018 1.05954 D123 -3.13126 0.00000 -0.00047 0.00002 -0.00045 -3.13171 D124 -0.84894 -0.00002 -0.00119 -0.00009 -0.00129 -0.85023 D125 -2.89960 -0.00003 -0.00335 -0.00041 -0.00376 -2.90336 D126 1.21386 -0.00002 -0.00213 -0.00003 -0.00217 1.21169 D127 -2.97208 -0.00003 -0.00082 -0.00064 -0.00146 -2.97353 D128 1.26045 -0.00004 -0.00297 -0.00095 -0.00393 1.25653 D129 -0.90927 -0.00002 -0.00176 -0.00058 -0.00234 -0.91162 D130 1.22912 -0.00001 -0.00119 -0.00046 -0.00165 1.22747 D131 -0.82153 -0.00002 -0.00334 -0.00078 -0.00412 -0.82565 D132 -2.99126 -0.00000 -0.00213 -0.00041 -0.00254 -2.99380 D133 0.50871 0.00004 0.00215 0.00102 0.00317 0.51188 D134 -2.95409 0.00002 -0.00411 0.00061 -0.00351 -2.95760 D135 2.58758 -0.00003 0.00025 0.00046 0.00071 2.58829 D136 -0.87522 -0.00004 -0.00601 0.00005 -0.00597 -0.88119 D137 -1.56956 0.00002 0.00292 0.00113 0.00405 -1.56551 D138 1.25082 0.00001 -0.00334 0.00072 -0.00263 1.24820 D139 -2.24963 -0.00007 -0.05289 -0.00326 -0.05615 -2.30578 D140 1.97443 -0.00006 -0.05264 -0.00326 -0.05589 1.91855 D141 -0.10692 -0.00010 -0.05477 -0.00389 -0.05867 -0.16559 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.069151 0.001800 NO RMS Displacement 0.005598 0.001200 NO Predicted change in Energy=-4.058944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688793 -0.816851 -2.122241 2 6 0 -4.973296 -3.574657 1.405508 3 6 0 -3.795832 -6.707268 0.599995 4 6 0 -5.199723 -2.857774 -0.929461 5 6 0 -6.071222 -4.088554 -1.182406 6 6 0 -5.670359 -5.173066 -0.165675 7 6 0 -4.213582 -5.619830 -0.394296 8 6 0 -3.369713 -4.348124 -0.157698 9 6 0 -3.740597 -3.253878 -1.160901 10 6 0 -2.826559 -2.044600 -1.060745 11 6 0 -5.426586 -2.379565 0.539019 12 7 0 -3.389591 -0.971570 -1.881677 13 7 0 -5.546865 -1.794331 -1.855288 14 7 0 -5.119161 0.299428 -2.713590 15 8 0 -5.780901 -4.708579 1.174365 16 8 0 -3.609340 -3.902906 1.163644 17 8 0 -5.075000 -3.234594 2.718852 18 8 0 -7.427140 -3.710257 -1.085864 19 8 0 -4.007862 -6.183382 -1.675535 20 8 0 -1.561908 -2.358223 -1.573269 21 8 0 -4.812661 -1.244436 0.898341 22 8 0 -4.731513 -7.760228 0.703302 23 1 0 -3.603906 -6.258245 1.572225 24 1 0 -2.865526 -7.137534 0.227497 25 1 0 -5.885160 -4.461158 -2.196271 26 1 0 -6.344802 -6.023074 -0.258402 27 1 0 -2.306918 -4.579291 -0.228910 28 1 0 -3.617790 -3.637279 -2.178122 29 1 0 -2.783881 -1.700032 -0.028294 30 1 0 -6.526351 -2.352064 0.668616 31 1 0 -2.790521 -0.177140 -2.027612 32 1 0 -6.530995 -1.599743 -1.947003 33 1 0 -6.092571 0.437321 -2.909168 34 1 0 -4.482778 1.029799 -2.970436 35 1 0 -7.975012 -4.423056 -1.414818 36 1 0 -4.311924 -5.600039 -2.369251 37 1 0 -0.892542 -2.065681 -0.956390 38 1 0 -5.363569 -7.533682 1.385565 39 1 0 -4.945521 -2.268861 2.686178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.486808 0.000000 3 C 6.550188 3.442168 0.000000 4 C 2.418500 2.453012 4.373642 0.000000 5 C 3.674022 2.857767 3.900259 1.529154 0.000000 6 C 4.875267 2.347216 2.540448 2.483031 1.539676 7 C 5.126424 2.828284 1.531552 2.981246 2.533130 8 C 4.250799 2.369249 2.514207 2.483082 2.900957 9 C 2.786100 2.865118 3.876817 1.529546 2.475674 10 C 2.470234 3.609980 5.043612 2.512050 3.836716 11 C 3.173124 1.544189 4.625159 1.560956 2.509882 12 N 1.330314 4.482161 6.262744 2.782276 4.170817 13 N 1.327787 3.759167 5.764675 1.452093 2.447688 14 N 1.334536 5.656569 7.862876 3.627331 4.743978 15 O 5.215923 1.411181 2.874919 2.861700 2.454198 16 O 4.635299 1.423594 2.866518 2.828905 3.405772 17 O 5.425018 1.360463 4.264421 3.669841 4.116008 18 O 4.116359 3.499525 5.001059 2.390099 1.411007 19 O 5.427971 4.150944 2.344664 3.610655 2.981432 20 O 3.529109 4.689391 5.350484 3.727967 4.845692 21 O 3.053209 2.390179 5.564664 2.468509 3.741991 22 O 7.496399 4.250947 1.412409 5.188371 4.339574 23 H 6.665945 3.017394 1.087974 4.513122 4.287563 24 H 6.985457 4.304009 1.090574 5.010326 4.643339 25 H 3.836372 3.819711 4.150831 2.155336 1.096072 26 H 5.772436 3.262571 2.775287 3.432295 2.161249 27 H 4.838800 3.284841 2.726212 3.438417 3.914072 28 H 3.017447 3.831935 4.144208 2.160855 2.685969 29 H 2.965352 3.219246 5.146961 2.826440 4.224172 30 H 3.677278 2.109438 5.140841 2.137647 2.578531 31 H 2.005398 5.300372 7.110382 3.767756 5.174604 32 H 2.009312 4.191187 6.328912 2.095309 2.643895 33 H 2.040292 5.997097 8.284587 3.946399 4.844141 34 H 2.042545 6.371068 8.548805 4.448911 5.649578 35 H 4.929949 4.205273 5.171329 3.223028 1.946875 36 H 4.804366 4.334557 3.210721 3.221987 2.605440 37 H 4.162969 4.950568 5.691727 4.379492 5.564336 38 H 7.607617 3.978264 1.938525 5.220182 4.354785 39 H 5.029427 1.829205 5.037202 3.672095 4.420908 6 7 8 9 10 6 C 0.000000 7 C 1.540800 0.000000 8 C 2.444088 1.544451 0.000000 9 C 2.897886 2.531625 1.530145 0.000000 10 C 4.321533 3.892333 2.533127 1.519161 0.000000 11 C 2.891309 3.583542 2.931103 2.548865 3.071089 12 N 5.079285 4.949503 3.791255 2.419019 1.463669 13 N 3.779668 4.306574 3.760806 2.423851 2.844995 14 N 6.061673 6.421589 5.585059 4.115490 3.671836 15 O 1.422559 2.397407 2.778155 3.425268 4.562964 16 O 2.761919 2.395853 1.414774 2.417018 3.002325 17 O 3.525992 4.015355 3.524556 4.102863 4.555977 18 O 2.464313 3.801537 4.210828 3.715442 4.892891 19 O 2.462583 1.414739 2.465610 2.986348 4.347754 20 O 5.175329 4.365711 3.038372 2.391428 1.400137 21 O 4.159557 4.601508 3.581927 3.070449 2.902220 22 O 2.886167 2.460545 3.773364 4.976380 6.277668 23 H 2.910006 2.155570 2.587671 4.063851 5.029076 24 H 3.446855 2.123042 2.860662 4.216181 5.253481 25 H 2.162469 2.717316 3.239757 2.669957 4.060075 26 H 1.089030 2.173286 3.415663 3.907024 5.371224 27 H 3.416036 2.178403 1.089974 2.163507 2.717837 28 H 3.259083 2.732675 2.156144 1.093991 2.100287 29 H 4.518030 4.188415 2.715205 2.147683 1.089268 30 H 3.063792 4.142098 3.825103 3.452655 4.095569 31 H 6.059666 5.857960 4.607510 3.334689 2.103221 32 H 4.084417 4.893097 4.555098 3.337730 3.834866 33 H 6.259509 6.822335 6.155081 4.713085 4.499270 34 H 6.910323 7.136282 6.170288 4.709048 3.980189 35 H 2.726591 4.077019 4.774384 4.400196 5.682340 36 H 2.623623 1.977501 2.710353 2.700185 4.069354 37 H 5.754009 4.896655 3.461768 3.092742 1.936946 38 H 2.841297 2.855382 4.062622 5.237867 6.523103 39 H 4.134352 4.610211 3.859293 4.149954 4.310420 11 12 13 14 15 11 C 0.000000 12 N 3.462884 0.000000 13 N 2.467726 2.308996 0.000000 14 N 4.225041 2.301940 2.302919 0.000000 15 O 2.439982 5.387299 4.210274 6.374498 0.000000 16 O 2.452164 4.232612 4.161015 5.913722 2.316225 17 O 2.367775 5.396920 4.818690 6.480947 2.248637 18 O 2.900553 4.943230 2.792529 4.904470 2.969072 19 O 4.624506 5.252403 4.654526 6.658781 3.666149 20 O 4.404310 2.314811 4.034525 4.584484 5.556399 21 O 1.339602 3.134977 2.902397 3.939987 3.607488 22 O 5.427859 7.387067 6.542408 8.762618 3.261239 23 H 4.408383 6.318568 5.953945 7.979178 2.701678 24 H 5.412425 6.537765 6.330670 8.308866 3.910983 25 H 3.467727 4.301634 2.709738 4.849490 3.381312 26 H 3.841115 6.073384 4.590100 6.892327 2.024526 27 H 3.893692 4.113329 4.571473 6.155018 3.748926 28 H 3.498063 2.691832 2.687380 4.247176 4.131090 29 H 2.787023 2.081483 3.313741 4.081934 4.413601 30 H 1.107717 4.271887 2.764154 4.522157 2.522824 31 H 4.288019 1.005635 3.200380 2.473913 6.303092 32 H 2.829868 3.204261 1.007367 2.487524 4.468830 33 H 4.502041 3.216646 2.527593 1.002393 6.576675 34 H 4.983052 2.527040 3.217382 1.002195 7.196768 35 H 3.806286 5.758194 3.605566 5.669616 3.405807 36 H 4.480174 4.744592 4.033937 5.964387 3.938249 37 H 4.784593 2.878974 4.748092 5.152262 5.951561 38 H 5.223556 7.591625 6.593699 8.844230 2.863561 39 H 2.203172 4.996917 4.605617 5.981951 2.989257 16 17 18 19 20 16 O 0.000000 17 O 2.239078 0.000000 18 O 4.435425 4.498298 0.000000 19 O 3.663377 5.398590 4.260930 0.000000 20 O 3.750829 5.615349 6.038750 4.541474 0.000000 21 O 2.930159 2.709947 4.105222 5.627231 4.232821 22 O 4.043528 4.966064 5.183607 2.944313 6.664145 23 H 2.390521 3.552652 5.307994 3.273641 5.410551 24 H 3.448543 5.130454 5.854867 2.415961 5.271052 25 H 4.096343 5.130229 2.043173 2.600283 4.847780 26 H 3.741668 4.272243 2.684264 2.737747 6.167340 27 H 2.023117 4.261430 5.263674 2.749371 2.701016 28 H 3.352317 5.125034 3.963521 2.624384 2.495693 29 H 2.637187 3.892418 5.169073 4.930716 2.076868 30 H 3.340527 2.662471 2.394642 5.149450 5.447181 31 H 4.973521 6.090631 5.904916 6.138471 2.544218 32 H 4.849408 5.153918 2.449266 5.239241 5.040516 33 H 6.449171 6.796544 4.723125 7.049934 5.488771 34 H 6.495005 7.134687 5.889737 7.343861 4.686390 35 H 5.096873 5.187460 0.957318 4.347988 6.739180 36 H 3.981863 5.662721 3.863020 0.956025 4.324991 37 H 3.905244 5.689175 6.739612 5.213238 0.956123 38 H 4.038453 4.510331 4.998486 3.609929 7.070552 39 H 2.602613 0.974922 4.739658 5.935253 5.440562 21 22 23 24 25 21 O 0.000000 22 O 6.519216 0.000000 23 H 5.201298 2.069415 0.000000 24 H 6.242593 2.023870 1.768232 0.000000 25 H 4.590662 4.541176 4.757646 4.706998 0.000000 26 H 5.149844 2.558374 3.304393 3.685578 2.531045 27 H 4.320961 4.106829 2.783011 2.657998 4.085129 28 H 4.076523 5.151863 4.575452 4.313315 2.412482 29 H 2.276437 6.407377 4.900144 5.444127 4.684216 30 H 2.053375 5.698323 4.961396 6.041271 3.614828 31 H 3.713403 8.290270 7.113386 7.316982 5.287537 32 H 3.342888 6.943618 6.531038 6.987936 2.943966 33 H 4.354721 9.061028 8.432493 8.810840 4.954426 34 H 4.499821 9.530099 8.632715 8.918946 5.719844 35 H 5.045275 5.113065 5.603295 6.014352 2.231502 36 H 5.468014 3.779293 4.058294 3.346499 1.949883 37 H 4.413819 7.065420 5.596694 5.569376 5.674668 38 H 6.332101 0.957235 2.181283 2.781775 4.747842 39 H 2.064815 5.842321 4.353850 5.837419 5.433911 26 27 28 29 30 26 H 0.000000 27 H 4.288343 0.000000 28 H 4.100480 2.530850 0.000000 29 H 5.605516 2.925385 3.011660 0.000000 30 H 3.790599 4.854865 4.267953 3.862242 0.000000 31 H 7.066680 4.779973 3.560842 2.513268 5.094738 32 H 4.738344 5.447236 3.562546 4.210982 2.721667 33 H 6.987623 6.832375 4.823000 4.880076 4.557342 34 H 7.782369 6.611522 4.812232 4.358260 5.371767 35 H 2.560261 5.792933 4.492823 6.023716 3.275412 36 H 2.960952 3.105324 2.090640 4.798443 4.968065 37 H 6.773130 2.974546 3.374838 2.138276 5.870474 38 H 2.438725 4.547314 5.561435 6.533396 5.358661 39 H 4.972188 4.560488 5.224639 3.516335 2.564470 31 32 33 34 35 31 H 0.000000 32 H 4.002679 0.000000 33 H 3.472497 2.295126 0.000000 34 H 2.282400 3.486703 1.716455 0.000000 35 H 6.729210 3.215510 5.422170 6.659524 0.000000 36 H 5.642625 4.594011 6.317589 6.659231 3.964145 37 H 2.883822 5.743742 6.092509 5.150551 7.478553 38 H 8.508176 6.905109 9.083670 9.647991 4.933333 39 H 5.589198 4.942450 6.320367 6.564492 5.535029 36 37 38 39 36 H 0.000000 37 H 5.116643 0.000000 38 H 4.352421 7.441363 0.000000 39 H 6.087327 5.453093 5.439182 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.120413 0.088151 0.593616 2 6 0 0.824228 0.912733 -1.379027 3 6 0 3.292562 -1.082073 -0.046136 4 6 0 -0.744394 0.520958 0.465752 5 6 0 0.339904 0.990641 1.436323 6 6 0 1.709616 0.722091 0.786422 7 6 0 1.930218 -0.790107 0.589808 8 6 0 0.803817 -1.231034 -0.370469 9 6 0 -0.571435 -0.983836 0.253165 10 6 0 -1.699600 -1.546317 -0.594602 11 6 0 -0.583496 1.300831 -0.876818 12 7 0 -2.970164 -1.067422 -0.048109 13 7 0 -2.062301 0.764673 1.024587 14 7 0 -4.348228 0.527058 0.877902 15 8 0 1.824262 1.350398 -0.484704 16 8 0 0.937308 -0.493409 -1.570334 17 8 0 1.041557 1.498565 -2.587508 18 8 0 0.122745 2.353070 1.732247 19 8 0 1.923233 -1.508005 1.808849 20 8 0 -1.700789 -2.944514 -0.520935 21 8 0 -1.520753 1.083559 -1.808953 22 8 0 4.359937 -0.401954 0.580799 23 1 0 3.255000 -0.854555 -1.109392 24 1 0 3.476131 -2.150447 0.073152 25 1 0 0.265692 0.416221 2.366865 26 1 0 2.495877 1.139836 1.413532 27 1 0 0.915991 -2.283982 -0.628848 28 1 0 -0.632866 -1.503104 1.214105 29 1 0 -1.607648 -1.183142 -1.617418 30 1 0 -0.483595 2.364554 -0.584330 31 1 0 -3.795330 -1.503594 -0.422482 32 1 0 -2.210988 1.685062 1.406116 33 1 0 -4.487004 1.392479 1.364298 34 1 0 -5.161324 0.007554 0.607005 35 1 0 0.681108 2.606407 2.467440 36 1 0 1.134070 -1.328934 2.317906 37 1 0 -1.768252 -3.304676 -1.404056 38 1 0 4.465931 0.448035 0.153501 39 1 0 0.136022 1.568192 -2.941953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4930086 0.2582885 0.2449404 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.5581409763 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.5188954955 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.19D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000095 0.000074 0.000076 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17280000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2384 2167. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1156 1013. Error on total polarization charges = 0.00892 SCF Done: E(RwB97XD) = -1195.57383492 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. 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 -0.000076212 -0.000014563 0.000021743 2 6 -0.000100677 -0.000085450 -0.000205937 3 6 -0.000085604 0.000219613 -0.000036961 4 6 -0.000002950 0.000028623 0.000086190 5 6 -0.000041302 -0.000086372 0.000106992 6 6 0.000005741 0.000048413 0.000065053 7 6 0.000029703 -0.000074183 0.000006182 8 6 -0.000022786 -0.000071263 -0.000122418 9 6 0.000007618 0.000028356 -0.000008028 10 6 0.000033382 -0.000040238 -0.000014661 11 6 0.000034125 0.000042502 0.000053221 12 7 0.000067888 0.000082258 0.000026709 13 7 0.000067475 0.000007104 -0.000135492 14 7 0.000058599 -0.000031596 -0.000065288 15 8 0.000022785 0.000078452 -0.000000328 16 8 0.000028033 0.000033586 0.000113110 17 8 0.000017923 -0.000084353 0.000101037 18 8 0.000042267 0.000041035 -0.000112392 19 8 -0.000041628 0.000034992 0.000105985 20 8 -0.000106491 -0.000045007 0.000047696 21 8 0.000024145 0.000023924 -0.000036329 22 8 -0.000048755 -0.000169209 0.000329361 23 1 0.000017364 -0.000045209 -0.000026259 24 1 0.000064935 0.000033136 -0.000045842 25 1 0.000008507 0.000022753 -0.000043878 26 1 0.000002837 -0.000022402 0.000033451 27 1 0.000019643 0.000015043 0.000020135 28 1 0.000021507 -0.000021180 -0.000031073 29 1 0.000029959 0.000012737 -0.000003676 30 1 -0.000026375 -0.000003590 0.000016273 31 1 0.000041936 0.000022704 0.000007257 32 1 -0.000067798 -0.000021737 0.000102864 33 1 -0.000021587 -0.000015710 0.000007076 34 1 -0.000001094 0.000001597 0.000009001 35 1 -0.000014841 -0.000029705 0.000059099 36 1 -0.000002289 -0.000037636 -0.000017783 37 1 0.000016577 0.000044444 -0.000009903 38 1 0.000026953 0.000010798 -0.000377320 39 1 -0.000029514 0.000067334 -0.000024868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377320 RMS 0.000075242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285890 RMS 0.000037269 Search for a local minimum. Step number 34 out of a maximum of 234 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 27 29 31 32 33 34 DE= -2.87D-06 DEPred=-4.06D-07 R= 7.07D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.7838D+00 3.2759D-01 Trust test= 7.07D+00 RLast= 1.09D-01 DXMaxT set to 1.06D+00 ITU= 1 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00251 0.00386 0.00520 0.00770 Eigenvalues --- 0.00831 0.00862 0.00904 0.00973 0.01273 Eigenvalues --- 0.01316 0.01634 0.01699 0.01976 0.02117 Eigenvalues --- 0.02634 0.02996 0.03191 0.03439 0.03647 Eigenvalues --- 0.04329 0.04380 0.04685 0.04785 0.05005 Eigenvalues --- 0.05056 0.05133 0.05353 0.05557 0.05897 Eigenvalues --- 0.05953 0.06046 0.06117 0.06211 0.06354 Eigenvalues --- 0.06638 0.06664 0.06914 0.07126 0.07429 Eigenvalues --- 0.07587 0.07781 0.08517 0.08760 0.09228 Eigenvalues --- 0.10080 0.10443 0.11059 0.11491 0.12122 Eigenvalues --- 0.12754 0.12926 0.13567 0.14032 0.14252 Eigenvalues --- 0.15168 0.15535 0.15884 0.15960 0.16097 Eigenvalues --- 0.16290 0.16427 0.16946 0.17300 0.18510 Eigenvalues --- 0.19085 0.20890 0.22846 0.23126 0.24038 Eigenvalues --- 0.25079 0.25403 0.25961 0.26278 0.27124 Eigenvalues --- 0.28471 0.29099 0.30486 0.31373 0.32057 Eigenvalues --- 0.33010 0.34560 0.35400 0.36383 0.37098 Eigenvalues --- 0.37121 0.37168 0.37231 0.37239 0.37298 Eigenvalues --- 0.37329 0.37523 0.37938 0.39261 0.40273 Eigenvalues --- 0.41424 0.43317 0.45161 0.47254 0.47691 Eigenvalues --- 0.47970 0.48072 0.49823 0.52712 0.55163 Eigenvalues --- 0.55489 0.55611 0.55835 0.55898 0.59765 Eigenvalues --- 0.66493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.29847075D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38844 -0.73261 0.39172 0.02118 -0.12710 RFO-DIIS coefs: -0.20131 0.03912 0.10803 0.11253 Iteration 1 RMS(Cart)= 0.00315818 RMS(Int)= 0.00001927 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51393 0.00007 0.00016 0.00011 0.00026 2.51419 R2 2.50915 0.00001 -0.00031 0.00015 -0.00017 2.50898 R3 2.52191 -0.00003 -0.00002 0.00001 -0.00001 2.52190 R4 2.91810 -0.00000 0.00004 0.00005 0.00009 2.91819 R5 2.66674 -0.00006 -0.00032 0.00002 -0.00030 2.66645 R6 2.69020 0.00001 0.00036 -0.00026 0.00009 2.69030 R7 2.57090 0.00007 0.00042 -0.00022 0.00020 2.57110 R8 2.89421 -0.00015 0.00094 -0.00106 -0.00012 2.89410 R9 2.66907 0.00013 -0.00016 0.00025 0.00009 2.66916 R10 2.05597 -0.00004 -0.00074 0.00067 -0.00007 2.05590 R11 2.06089 0.00006 -0.00033 0.00043 0.00010 2.06099 R12 2.88968 0.00004 -0.00002 0.00030 0.00028 2.88996 R13 2.89042 0.00001 0.00013 -0.00016 -0.00001 2.89041 R14 2.94978 0.00000 -0.00078 0.00053 -0.00026 2.94952 R15 2.74406 -0.00001 0.00030 -0.00019 0.00010 2.74416 R16 2.90957 -0.00003 -0.00079 0.00031 -0.00048 2.90909 R17 2.66642 -0.00003 0.00021 -0.00026 -0.00005 2.66637 R18 2.07128 0.00003 0.00000 0.00009 0.00009 2.07137 R19 2.91169 0.00002 -0.00040 0.00080 0.00040 2.91209 R20 2.68825 -0.00002 0.00064 -0.00046 0.00018 2.68842 R21 2.05797 0.00001 -0.00017 0.00019 0.00002 2.05799 R22 2.91859 0.00000 -0.00063 0.00021 -0.00042 2.91817 R23 2.67347 -0.00008 0.00021 -0.00032 -0.00011 2.67336 R24 2.89156 -0.00001 0.00008 -0.00003 0.00005 2.89160 R25 2.67354 0.00006 0.00021 0.00008 0.00029 2.67382 R26 2.05975 0.00002 -0.00008 0.00004 -0.00003 2.05972 R27 2.87080 0.00002 -0.00024 0.00012 -0.00011 2.87068 R28 2.06734 0.00004 -0.00015 0.00022 0.00007 2.06741 R29 2.76593 0.00002 0.00039 0.00003 0.00043 2.76637 R30 2.64588 -0.00009 0.00034 -0.00062 -0.00028 2.64560 R31 2.05842 0.00000 0.00015 -0.00010 0.00005 2.05846 R32 2.53148 0.00002 0.00016 -0.00014 0.00002 2.53150 R33 2.09328 0.00003 -0.00022 0.00023 0.00001 2.09329 R34 1.90037 0.00004 -0.00006 0.00013 0.00007 1.90044 R35 1.90365 0.00005 -0.00026 0.00030 0.00004 1.90369 R36 1.89425 0.00002 -0.00001 0.00004 0.00003 1.89427 R37 1.89387 -0.00000 0.00005 -0.00003 0.00002 1.89390 R38 1.84234 0.00006 -0.00035 0.00036 0.00001 1.84234 R39 1.80907 0.00001 -0.00000 0.00003 0.00003 1.80910 R40 1.80663 -0.00001 0.00011 -0.00013 -0.00001 1.80661 R41 1.80681 0.00002 0.00017 -0.00006 0.00011 1.80692 R42 1.80891 -0.00029 -0.00049 0.00022 -0.00028 1.80864 A1 2.10500 0.00001 0.00018 -0.00003 0.00015 2.10515 A2 2.08559 -0.00000 0.00004 -0.00010 -0.00005 2.08553 A3 2.09031 -0.00001 -0.00023 0.00009 -0.00014 2.09017 A4 1.94118 0.00003 -0.00002 0.00021 0.00019 1.94137 A5 1.94375 0.00000 0.00032 -0.00026 0.00006 1.94381 A6 1.90318 0.00000 -0.00036 0.00026 -0.00010 1.90308 A7 1.91263 0.00001 -0.00012 0.00021 0.00009 1.91272 A8 1.89251 -0.00002 0.00016 -0.00022 -0.00005 1.89245 A9 1.86845 -0.00002 0.00002 -0.00023 -0.00021 1.86824 A10 1.97808 -0.00004 -0.00047 0.00016 -0.00030 1.97778 A11 1.91263 -0.00001 -0.00017 0.00030 0.00014 1.91277 A12 1.86613 0.00001 0.00193 -0.00189 0.00001 1.86615 A13 1.93819 0.00007 0.00015 0.00027 0.00047 1.93866 A14 1.87127 -0.00002 -0.00107 0.00091 -0.00017 1.87110 A15 1.89396 -0.00001 -0.00038 0.00018 -0.00018 1.89378 A16 1.88622 -0.00000 0.00036 -0.00041 -0.00005 1.88617 A17 1.89586 -0.00001 0.00016 0.00010 0.00026 1.89612 A18 1.92596 -0.00000 -0.00031 -0.00004 -0.00035 1.92560 A19 1.93942 0.00002 -0.00034 0.00032 -0.00002 1.93940 A20 1.89783 -0.00001 -0.00029 0.00016 -0.00014 1.89770 A21 1.91846 0.00000 0.00042 -0.00014 0.00028 1.91874 A22 1.88528 0.00001 -0.00006 0.00012 0.00007 1.88534 A23 1.89712 -0.00002 -0.00028 0.00018 -0.00010 1.89702 A24 1.90697 -0.00000 0.00002 -0.00021 -0.00019 1.90678 A25 1.97562 0.00003 0.00054 -0.00006 0.00048 1.97610 A26 1.90411 0.00000 -0.00034 0.00028 -0.00006 1.90405 A27 1.89395 -0.00001 0.00011 -0.00032 -0.00021 1.89373 A28 1.93095 -0.00001 -0.00016 -0.00007 -0.00024 1.93071 A29 1.95177 -0.00001 -0.00015 -0.00004 -0.00019 1.95158 A30 1.90955 0.00002 0.00209 -0.00162 0.00048 1.91003 A31 1.88380 0.00002 -0.00000 0.00020 0.00020 1.88399 A32 1.92472 -0.00001 -0.00156 0.00146 -0.00010 1.92463 A33 1.86182 -0.00000 -0.00029 0.00015 -0.00015 1.86168 A34 1.94705 -0.00001 -0.00161 0.00186 0.00024 1.94729 A35 1.91362 0.00003 0.00124 -0.00117 0.00006 1.91369 A36 1.83946 -0.00004 0.00007 -0.00050 -0.00043 1.83904 A37 1.82876 -0.00001 0.00069 -0.00060 0.00010 1.82886 A38 1.96856 0.00003 0.00025 -0.00017 0.00008 1.96864 A39 1.96848 0.00001 -0.00065 0.00061 -0.00004 1.96844 A40 1.93474 0.00002 -0.00060 0.00054 -0.00006 1.93468 A41 1.88562 -0.00000 -0.00004 0.00003 -0.00001 1.88561 A42 1.92637 -0.00000 0.00034 -0.00011 0.00022 1.92659 A43 1.92435 0.00000 0.00023 -0.00011 0.00012 1.92447 A44 1.92322 -0.00001 -0.00005 -0.00004 -0.00009 1.92313 A45 1.86807 -0.00000 0.00015 -0.00033 -0.00018 1.86788 A46 1.89359 -0.00002 0.00006 -0.00014 -0.00009 1.89350 A47 1.93676 -0.00000 0.00017 -0.00003 0.00016 1.93692 A48 1.91616 0.00002 0.00025 -0.00020 0.00004 1.91620 A49 1.96080 0.00002 0.00004 0.00022 0.00026 1.96106 A50 1.90899 -0.00002 -0.00021 0.00006 -0.00015 1.90884 A51 1.84703 -0.00001 -0.00031 0.00010 -0.00022 1.84681 A52 1.89140 0.00002 -0.00029 0.00026 -0.00001 1.89139 A53 1.91879 -0.00002 -0.00117 -0.00002 -0.00120 1.91760 A54 1.91545 0.00002 0.00035 0.00009 0.00044 1.91588 A55 1.88215 -0.00001 0.00086 -0.00004 0.00080 1.88296 A56 1.89103 -0.00001 0.00019 -0.00028 -0.00008 1.89094 A57 1.96322 -0.00000 0.00006 0.00001 0.00007 1.96329 A58 1.82154 -0.00002 0.00010 -0.00032 -0.00022 1.82132 A59 1.95062 0.00004 -0.00026 0.00039 0.00013 1.95075 A60 1.81832 -0.00002 -0.00016 -0.00005 -0.00021 1.81811 A61 2.03234 -0.00002 0.00025 -0.00025 -0.00000 2.03234 A62 1.83585 0.00001 0.00041 -0.00017 0.00024 1.83609 A63 1.98513 0.00000 -0.00033 0.00034 0.00002 1.98515 A64 2.16804 -0.00005 -0.00022 0.00001 -0.00018 2.16786 A65 2.05292 0.00005 -0.00065 0.00035 -0.00029 2.05263 A66 2.01682 0.00001 0.00054 -0.00031 0.00024 2.01706 A67 2.10928 0.00002 -0.00012 0.00011 0.00004 2.10931 A68 2.06102 0.00006 -0.00053 0.00051 0.00004 2.06106 A69 2.01868 -0.00009 0.00038 -0.00076 -0.00029 2.01839 A70 2.11143 -0.00003 0.00003 -0.00016 -0.00010 2.11133 A71 2.11574 0.00001 0.00013 -0.00012 0.00005 2.11579 A72 2.05598 0.00001 -0.00028 0.00028 0.00003 2.05602 A73 1.95216 0.00001 -0.00006 0.00004 -0.00001 1.95215 A74 1.97525 -0.00002 -0.00033 0.00014 -0.00019 1.97506 A75 1.77759 -0.00003 0.00054 -0.00069 -0.00015 1.77744 A76 1.90373 0.00002 -0.00032 0.00039 0.00007 1.90380 A77 1.94749 0.00007 -0.00047 0.00066 0.00019 1.94767 A78 1.90459 0.00001 -0.00004 0.00024 0.00020 1.90479 A79 1.88927 0.00007 -0.00041 0.00061 0.00020 1.88948 D1 -0.24637 0.00001 -0.00049 0.00106 0.00057 -0.24579 D2 -3.05386 0.00000 0.00038 0.00095 0.00133 -3.05253 D3 2.96805 0.00003 -0.00040 0.00169 0.00129 2.96934 D4 0.16056 0.00001 0.00046 0.00159 0.00204 0.16260 D5 0.34617 -0.00000 0.00044 -0.00064 -0.00019 0.34598 D6 3.01561 -0.00005 0.00047 -0.00120 -0.00077 3.01484 D7 -2.86845 -0.00001 0.00037 -0.00128 -0.00090 -2.86935 D8 -0.19901 -0.00006 0.00039 -0.00184 -0.00148 -0.20049 D9 3.13661 -0.00000 0.00123 -0.00043 0.00081 3.13742 D10 -0.01318 -0.00001 -0.00152 -0.00028 -0.00179 -0.01497 D11 0.06722 0.00001 0.00130 0.00021 0.00151 0.06873 D12 -3.08257 -0.00000 -0.00145 0.00036 -0.00109 -3.08366 D13 -1.10338 -0.00000 0.00023 -0.00009 0.00014 -1.10324 D14 2.96897 0.00001 0.00001 0.00021 0.00021 2.96918 D15 0.81822 -0.00001 0.00065 -0.00040 0.00025 0.81847 D16 1.03556 0.00003 0.00028 0.00016 0.00043 1.03600 D17 -1.17528 0.00004 0.00006 0.00045 0.00051 -1.17477 D18 2.95716 0.00002 0.00070 -0.00016 0.00055 2.95770 D19 3.09363 0.00001 0.00027 -0.00012 0.00015 3.09378 D20 0.88279 0.00002 0.00005 0.00018 0.00022 0.88301 D21 -1.26796 0.00000 0.00069 -0.00043 0.00026 -1.26770 D22 1.10605 0.00001 -0.00020 0.00045 0.00026 1.10631 D23 -1.05074 -0.00001 -0.00050 0.00048 -0.00001 -1.05076 D24 -3.08461 0.00002 -0.00055 0.00076 0.00022 -3.08440 D25 -1.11846 -0.00002 0.00073 -0.00068 0.00005 -1.11840 D26 1.03683 0.00002 0.00083 -0.00043 0.00040 1.03723 D27 3.08583 -0.00001 0.00097 -0.00070 0.00027 3.08610 D28 -0.49644 0.00003 0.00090 -0.00057 0.00034 -0.49610 D29 -2.61254 0.00001 0.00105 -0.00085 0.00020 -2.61235 D30 1.60848 0.00003 0.00110 -0.00086 0.00023 1.60871 D31 0.84535 0.00009 0.00734 0.00130 0.00861 0.85397 D32 2.86314 0.00009 0.00799 0.00094 0.00892 2.87206 D33 -1.29679 0.00008 0.00791 0.00075 0.00865 -1.28814 D34 -1.33037 0.00004 0.00750 0.00060 0.00811 -1.32226 D35 0.68742 0.00004 0.00815 0.00025 0.00841 0.69583 D36 2.81067 0.00003 0.00807 0.00005 0.00815 2.81882 D37 2.90337 0.00005 0.00697 0.00128 0.00824 2.91162 D38 -1.36202 0.00005 0.00762 0.00093 0.00854 -1.35348 D39 0.76123 0.00005 0.00754 0.00073 0.00828 0.76951 D40 -1.55995 0.00013 -0.00310 0.00012 -0.00297 -1.56292 D41 0.60188 0.00014 -0.00350 0.00084 -0.00264 0.59924 D42 2.66820 0.00015 -0.00442 0.00176 -0.00270 2.66550 D43 1.07910 0.00001 -0.00036 0.00049 0.00014 1.07924 D44 -3.05413 0.00003 0.00009 0.00061 0.00070 -3.05342 D45 -0.99020 0.00000 0.00007 0.00021 0.00028 -0.98992 D46 -1.02682 -0.00001 -0.00025 0.00029 0.00004 -1.02678 D47 1.12314 0.00001 0.00020 0.00041 0.00060 1.12374 D48 -3.09612 -0.00001 0.00018 0.00000 0.00018 -3.09594 D49 -3.13100 -0.00001 -0.00068 0.00042 -0.00025 -3.13126 D50 -0.98105 0.00001 -0.00023 0.00054 0.00031 -0.98074 D51 1.08287 -0.00001 -0.00025 0.00013 -0.00011 1.08276 D52 -1.07689 0.00002 0.00026 -0.00022 0.00004 -1.07685 D53 3.04411 -0.00000 0.00006 -0.00038 -0.00033 3.04378 D54 1.00846 -0.00000 0.00019 -0.00036 -0.00017 1.00829 D55 1.00161 0.00002 0.00048 -0.00016 0.00032 1.00194 D56 -1.16057 -0.00000 0.00028 -0.00032 -0.00005 -1.16062 D57 3.08697 -0.00000 0.00041 -0.00030 0.00011 3.08708 D58 3.11542 0.00003 0.00060 -0.00002 0.00057 3.11598 D59 0.95323 0.00001 0.00039 -0.00019 0.00020 0.95343 D60 -1.08241 0.00001 0.00052 -0.00016 0.00035 -1.08206 D61 1.06840 -0.00002 -0.00012 -0.00029 -0.00041 1.06799 D62 -3.05581 0.00001 -0.00022 -0.00020 -0.00041 -3.05622 D63 -0.84039 0.00001 -0.00013 -0.00006 -0.00018 -0.84057 D64 -1.00432 -0.00002 -0.00045 -0.00005 -0.00050 -1.00483 D65 1.15465 0.00000 -0.00055 0.00005 -0.00051 1.15414 D66 -2.91311 -0.00000 -0.00047 0.00019 -0.00028 -2.91339 D67 -3.10597 -0.00002 -0.00014 -0.00037 -0.00051 -3.10648 D68 -0.94700 0.00000 -0.00024 -0.00027 -0.00051 -0.94750 D69 1.26843 0.00000 -0.00015 -0.00013 -0.00028 1.26815 D70 -2.76751 0.00000 -0.00030 0.00057 0.00026 -2.76725 D71 0.83542 0.00001 -0.00004 0.00080 0.00075 0.83617 D72 -0.70153 -0.00000 -0.00022 0.00015 -0.00008 -0.70161 D73 2.90140 0.00000 0.00005 0.00037 0.00040 2.90181 D74 1.42508 0.00001 -0.00057 0.00056 -0.00002 1.42507 D75 -1.25517 0.00002 -0.00031 0.00078 0.00047 -1.25470 D76 -1.11726 -0.00001 0.00041 -0.00041 -0.00000 -1.11726 D77 0.98323 0.00000 0.00019 -0.00024 -0.00004 0.98319 D78 3.04202 -0.00000 0.00108 -0.00112 -0.00004 3.04198 D79 3.06446 -0.00001 0.00046 -0.00068 -0.00022 3.06424 D80 -1.11823 0.00000 0.00024 -0.00051 -0.00027 -1.11850 D81 0.94055 0.00000 0.00113 -0.00139 -0.00026 0.94029 D82 0.95387 -0.00001 0.00021 -0.00043 -0.00022 0.95364 D83 3.05436 -0.00000 -0.00000 -0.00026 -0.00027 3.05409 D84 -1.17004 -0.00000 0.00088 -0.00114 -0.00026 -1.17031 D85 2.94254 0.00003 0.00181 0.00310 0.00492 2.94745 D86 -1.24593 0.00004 0.00189 0.00334 0.00524 -1.24069 D87 0.87040 0.00005 0.00188 0.00344 0.00532 0.87573 D88 -3.13395 0.00003 0.00154 -0.00111 0.00044 -3.13351 D89 1.08002 0.00001 0.00049 -0.00032 0.00017 1.08020 D90 -1.06753 -0.00001 0.00068 -0.00058 0.00011 -1.06742 D91 1.00862 0.00004 0.00183 -0.00114 0.00069 1.00931 D92 -1.06059 0.00002 0.00078 -0.00035 0.00043 -1.06016 D93 3.07504 0.00000 0.00097 -0.00061 0.00037 3.07540 D94 -1.01899 0.00004 0.00303 -0.00222 0.00081 -1.01818 D95 -3.08821 0.00002 0.00198 -0.00143 0.00055 -3.08766 D96 1.04742 -0.00000 0.00217 -0.00169 0.00048 1.04790 D97 -1.02506 0.00000 -0.00023 0.00001 -0.00022 -1.02528 D98 1.10274 -0.00001 -0.00053 0.00002 -0.00050 1.10224 D99 -3.11216 -0.00001 -0.00251 0.00191 -0.00060 -3.11276 D100 3.11673 -0.00002 0.00066 -0.00124 -0.00058 3.11615 D101 -1.05617 -0.00001 0.00055 -0.00104 -0.00048 -1.05665 D102 0.98087 -0.00002 0.00090 -0.00148 -0.00058 0.98029 D103 -1.07476 -0.00003 -0.00022 0.00001 -0.00021 -1.07497 D104 1.03552 -0.00001 -0.00032 0.00022 -0.00010 1.03542 D105 3.07257 -0.00002 0.00002 -0.00023 -0.00021 3.07236 D106 1.07285 0.00001 0.00017 -0.00024 -0.00007 1.07278 D107 -3.10005 0.00002 0.00006 -0.00003 0.00004 -3.10001 D108 -1.06301 0.00002 0.00041 -0.00048 -0.00006 -1.06307 D109 3.05839 -0.00002 -0.00048 0.00074 0.00026 3.05865 D110 0.93010 0.00000 0.00132 -0.00112 0.00020 0.93030 D111 -1.13752 -0.00001 0.00071 -0.00066 0.00004 -1.13748 D112 1.10539 0.00001 -0.00042 0.00054 0.00012 1.10550 D113 -3.03005 0.00001 -0.00014 0.00055 0.00042 -3.02963 D114 -0.98446 0.00001 -0.00064 0.00084 0.00021 -0.98425 D115 -0.98184 0.00000 -0.00014 0.00023 0.00009 -0.98175 D116 1.16591 0.00000 0.00015 0.00024 0.00040 1.16631 D117 -3.07168 -0.00000 -0.00035 0.00053 0.00018 -3.07151 D118 -3.04011 0.00001 -0.00044 0.00074 0.00029 -3.03982 D119 -0.89236 0.00002 -0.00015 0.00075 0.00060 -0.89176 D120 1.15323 0.00001 -0.00065 0.00104 0.00038 1.15361 D121 -1.05721 -0.00001 -0.00012 -0.00018 -0.00031 -1.05752 D122 1.05954 0.00001 -0.00075 0.00043 -0.00032 1.05922 D123 -3.13171 -0.00001 -0.00058 0.00011 -0.00046 -3.13218 D124 -0.85023 -0.00002 -0.00043 0.00048 0.00004 -0.85019 D125 -2.90336 -0.00001 -0.00063 0.00040 -0.00024 -2.90360 D126 1.21169 -0.00001 -0.00016 0.00034 0.00018 1.21187 D127 -2.97353 -0.00002 -0.00066 0.00053 -0.00014 -2.97367 D128 1.25653 -0.00001 -0.00086 0.00045 -0.00042 1.25611 D129 -0.91162 -0.00000 -0.00038 0.00039 0.00000 -0.91161 D130 1.22747 -0.00001 -0.00023 0.00028 0.00004 1.22751 D131 -0.82565 0.00001 -0.00043 0.00019 -0.00024 -0.82590 D132 -2.99380 0.00001 0.00004 0.00014 0.00018 -2.99362 D133 0.51188 -0.00000 0.00036 -0.00091 -0.00053 0.51135 D134 -2.95760 0.00002 -0.00067 -0.00069 -0.00136 -2.95896 D135 2.58829 -0.00002 -0.00070 -0.00081 -0.00151 2.58677 D136 -0.88119 -0.00000 -0.00174 -0.00060 -0.00234 -0.88354 D137 -1.56551 -0.00004 -0.00001 -0.00100 -0.00100 -1.56651 D138 1.24820 -0.00002 -0.00104 -0.00078 -0.00183 1.24636 D139 -2.30578 -0.00003 -0.01499 -0.00071 -0.01569 -2.32147 D140 1.91855 -0.00003 -0.01449 -0.00098 -0.01548 1.90307 D141 -0.16559 -0.00002 -0.01534 -0.00060 -0.01595 -0.18154 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.022619 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-2.520988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688199 -0.817364 -2.122793 2 6 0 -4.973714 -3.573875 1.406233 3 6 0 -3.796659 -6.707296 0.600527 4 6 0 -5.199597 -2.857345 -0.928608 5 6 0 -6.071525 -4.088037 -1.181404 6 6 0 -5.671236 -5.172335 -0.164600 7 6 0 -4.214358 -5.619468 -0.393264 8 6 0 -3.370201 -4.348230 -0.156636 9 6 0 -3.740608 -3.253951 -1.160015 10 6 0 -2.826080 -2.045062 -1.060547 11 6 0 -5.426145 -2.378519 0.539574 12 7 0 -3.388888 -0.972001 -1.882000 13 7 0 -5.546454 -1.794379 -1.855175 14 7 0 -5.118283 0.298124 -2.715826 15 8 0 -5.781831 -4.707286 1.175340 16 8 0 -3.609811 -3.902898 1.164833 17 8 0 -5.075355 -3.233477 2.719603 18 8 0 -7.427282 -3.709027 -1.085802 19 8 0 -4.008664 -6.183051 -1.674430 20 8 0 -1.562190 -2.361080 -1.573078 21 8 0 -4.811368 -1.243731 0.898549 22 8 0 -4.727424 -7.765492 0.695032 23 1 0 -3.612540 -6.259989 1.575013 24 1 0 -2.861929 -7.131727 0.232275 25 1 0 -5.885214 -4.460867 -2.195193 26 1 0 -6.345736 -6.022362 -0.256866 27 1 0 -2.307438 -4.579537 -0.227619 28 1 0 -3.617927 -3.637718 -2.177153 29 1 0 -2.782681 -1.699784 -0.028337 30 1 0 -6.525864 -2.350284 0.669440 31 1 0 -2.790124 -0.177216 -2.027514 32 1 0 -6.530581 -1.599486 -1.946500 33 1 0 -6.091775 0.436177 -2.910951 34 1 0 -4.481940 1.028634 -2.972424 35 1 0 -7.975587 -4.423435 -1.410565 36 1 0 -4.312359 -5.599708 -2.368296 37 1 0 -0.891568 -2.056474 -0.963355 38 1 0 -5.363305 -7.545651 1.375728 39 1 0 -4.945530 -2.267799 2.686588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487081 0.000000 3 C 6.550009 3.442810 0.000000 4 C 2.418497 2.452737 4.373627 0.000000 5 C 3.673840 2.857519 3.900104 1.529302 0.000000 6 C 4.875105 2.347153 2.540780 2.483008 1.539423 7 C 5.126012 2.828297 1.531490 2.981042 2.532887 8 C 4.250871 2.369269 2.514032 2.483016 2.900863 9 C 2.786005 2.865053 3.876628 1.529541 2.475749 10 C 2.470445 3.610347 5.043571 2.512130 3.836830 11 C 3.173321 1.544238 4.625716 1.560820 2.510126 12 N 1.330453 4.482622 6.262813 2.782471 4.170978 13 N 1.327697 3.759178 5.764460 1.452147 2.447556 14 N 1.334531 5.657265 7.862620 3.627361 4.743577 15 O 5.215860 1.411022 2.875997 2.861446 2.453902 16 O 4.635938 1.423644 2.866706 2.828975 3.405752 17 O 5.425522 1.360568 4.265321 3.669654 4.115882 18 O 4.115779 3.499786 5.001474 2.390115 1.410980 19 O 5.427098 4.150855 2.344186 3.610386 2.981200 20 O 3.529473 4.688887 5.348552 3.727245 4.844574 21 O 3.053762 2.390329 5.564979 2.468396 3.742229 22 O 7.497877 4.258652 1.412457 5.191248 4.341808 23 H 6.667307 3.016039 1.087936 4.512744 4.285070 24 H 6.982320 4.300712 1.090629 5.008262 4.643711 25 H 3.835779 3.819405 4.150248 2.155363 1.096122 26 H 5.772444 3.262426 2.775257 3.432521 2.161383 27 H 4.838765 3.284791 2.725979 3.438301 3.914030 28 H 3.017091 3.831825 4.143641 2.160908 2.685972 29 H 2.965874 3.220378 5.147698 2.826999 4.224904 30 H 3.677420 2.109315 5.141679 2.137722 2.579115 31 H 2.005382 5.300563 7.110672 3.767791 5.174748 32 H 2.009270 4.190807 6.328617 2.095193 2.643670 33 H 2.040241 5.997388 8.284156 3.946258 4.843579 34 H 2.042578 6.371622 8.548695 4.448938 5.649323 35 H 4.931322 4.203254 5.169521 3.223513 1.946910 36 H 4.803368 4.334565 3.210391 3.221870 2.605480 37 H 4.158617 4.957960 5.702230 4.381976 5.568370 38 H 7.613492 3.990954 1.938596 5.226565 4.358394 39 H 5.029923 1.829192 5.037925 3.671752 4.420690 6 7 8 9 10 6 C 0.000000 7 C 1.541009 0.000000 8 C 2.444172 1.544228 0.000000 9 C 2.897995 2.531407 1.530170 0.000000 10 C 4.321744 3.892166 2.533319 1.519101 0.000000 11 C 2.891598 3.583626 2.931105 2.548730 3.071143 12 N 5.079506 4.949413 3.791590 2.419145 1.463898 13 N 3.779444 4.306155 3.760753 2.423773 2.845121 14 N 6.061388 6.421002 5.585145 4.115309 3.672147 15 O 1.422653 2.397826 2.778316 3.425297 4.563232 16 O 2.761945 2.395779 1.414925 2.417263 3.003016 17 O 3.526028 4.015497 3.524624 4.102854 4.556436 18 O 2.464463 3.801615 4.210919 3.715396 4.892901 19 O 2.462778 1.414680 2.465340 2.985984 4.347218 20 O 5.174092 4.363834 3.037100 2.390260 1.399990 21 O 4.159758 4.601335 3.581660 3.070049 2.901992 22 O 2.890365 2.460293 3.774265 4.976848 6.278573 23 H 2.906455 2.155590 2.590784 4.066086 5.032922 24 H 3.448033 2.123038 2.856125 4.212802 5.248508 25 H 2.162240 2.716812 3.239398 2.669752 4.059783 26 H 1.089040 2.173408 3.415636 3.907233 5.371480 27 H 3.416213 2.178356 1.089957 2.163450 2.717778 28 H 3.259063 2.732274 2.156081 1.094028 2.100092 29 H 4.518952 4.188890 2.715862 2.147965 1.089292 30 H 3.064308 4.142460 3.825232 3.452705 4.095658 31 H 6.059906 5.858099 4.608040 3.335007 2.103608 32 H 4.083980 4.892616 4.554911 3.337628 3.834942 33 H 6.258970 6.821604 6.154979 4.712834 4.499479 34 H 6.910160 7.135890 6.170518 4.709026 3.980547 35 H 2.724576 4.075812 4.773633 4.400627 5.683009 36 H 2.624018 1.977560 2.710222 2.699892 4.068752 37 H 5.761234 4.905187 3.470816 3.096716 1.936985 38 H 2.846061 2.856500 4.067445 5.242312 6.529121 39 H 4.134278 4.610184 3.859246 4.149782 4.310766 11 12 13 14 15 11 C 0.000000 12 N 3.463052 0.000000 13 N 2.467897 2.309138 0.000000 14 N 4.225733 2.302019 2.302742 0.000000 15 O 2.440055 5.387565 4.210041 6.374605 0.000000 16 O 2.452296 4.233457 4.161356 5.914693 2.316209 17 O 2.367813 5.397518 4.818873 6.482125 2.248548 18 O 2.901146 4.943062 2.792011 4.903643 2.969308 19 O 4.624449 5.251880 4.653805 6.657431 3.666495 20 O 4.403834 2.315556 4.034239 4.585088 5.555525 21 O 1.339611 3.135082 2.902854 3.941474 3.607579 22 O 5.434322 7.388118 6.544353 8.764053 3.270336 23 H 4.407620 6.321691 5.953813 7.980439 2.697490 24 H 5.409494 6.533764 6.328618 8.305728 3.910641 25 H 3.467834 4.301386 2.709341 4.848426 3.381110 26 H 3.841556 6.073727 4.590128 6.892145 2.024506 27 H 3.893507 4.113493 4.571352 6.154965 3.749136 28 H 3.497977 2.691770 2.687151 4.246420 4.131061 29 H 2.787671 2.081639 3.314322 4.082802 4.414613 30 H 1.107720 4.272017 2.764409 4.522762 2.522891 31 H 4.287689 1.005672 3.200355 2.473872 6.303183 32 H 2.829705 3.204393 1.007388 2.487443 4.468213 33 H 4.502410 3.216722 2.527335 1.002407 6.576401 34 H 4.983406 2.527118 3.217272 1.002207 7.196835 35 H 3.805835 5.759553 3.606979 5.671068 3.402946 36 H 4.480211 4.743939 4.033213 5.962777 3.938670 37 H 4.787995 2.873429 4.746788 5.145911 5.959487 38 H 5.234727 7.597631 6.599197 8.850178 2.876046 39 H 2.202935 4.997422 4.605741 5.983300 2.989041 16 17 18 19 20 16 O 0.000000 17 O 2.239030 0.000000 18 O 4.435767 4.498757 0.000000 19 O 3.663276 5.398642 4.260777 0.000000 20 O 3.750482 5.615204 6.037690 4.539050 0.000000 21 O 2.930157 2.710170 4.105891 5.626849 4.232560 22 O 4.048383 4.975852 5.188016 2.938551 6.661134 23 H 2.392516 3.551013 5.304678 3.274403 5.414417 24 H 3.443012 5.126637 5.856163 2.418783 5.263811 25 H 4.096165 5.130066 2.043033 2.599721 4.846099 26 H 3.741476 4.272132 2.684845 2.738104 6.166013 27 H 2.023101 4.261380 5.263750 2.749306 2.699483 28 H 3.352500 5.125010 3.963245 2.623761 2.494147 29 H 2.638467 3.893552 5.169875 4.930754 2.076809 30 H 3.340568 2.662175 2.395749 5.149769 5.446748 31 H 4.974301 6.090824 5.904552 6.138368 2.546290 32 H 4.849433 5.153652 2.448476 5.238621 5.040276 33 H 6.449786 6.797251 4.722019 7.048582 5.489234 34 H 6.495961 7.135608 5.888956 7.342831 4.687565 35 H 5.095453 5.185136 0.957334 4.347683 6.738797 36 H 3.981927 5.662855 3.862927 0.956018 4.322559 37 H 3.915011 5.696805 6.742512 5.220206 0.956180 38 H 4.048317 4.525899 5.003880 3.604884 7.072745 39 H 2.602582 0.974926 4.739954 5.935098 5.440629 21 22 23 24 25 21 O 0.000000 22 O 6.525476 0.000000 23 H 5.201696 2.069752 0.000000 24 H 6.238007 2.023826 1.768131 0.000000 25 H 4.590681 4.540311 4.755665 4.708115 0.000000 26 H 5.150202 2.561941 3.298880 3.688748 2.531296 27 H 4.320361 4.105840 2.788672 2.651912 4.084839 28 H 4.076201 5.149655 4.577672 4.311030 2.412154 29 H 2.276549 6.410780 4.904577 5.438769 4.684502 30 H 2.053398 5.706095 4.959165 6.039680 3.615400 31 H 3.712778 8.291400 7.117212 7.312799 5.287473 32 H 3.343136 6.946128 6.529649 6.986542 2.943781 33 H 4.355895 9.062667 8.432623 8.808232 4.953384 34 H 4.500732 9.531377 8.634759 8.915493 5.719081 35 H 5.045275 5.114044 5.596677 6.015253 2.233092 36 H 5.467707 3.774504 4.058991 3.348701 1.949563 37 H 4.414982 7.075092 5.613960 5.574052 5.677590 38 H 6.344016 0.957090 2.181243 2.781312 4.747606 39 H 2.064897 5.851367 4.353165 5.832911 5.433631 26 27 28 29 30 26 H 0.000000 27 H 4.288408 0.000000 28 H 4.100606 2.530827 0.000000 29 H 5.606449 2.925499 3.011750 0.000000 30 H 3.791391 4.854833 4.268100 3.862831 0.000000 31 H 7.067057 4.780485 3.561282 2.512962 5.094265 32 H 4.738234 5.447035 3.562463 4.211433 2.721555 33 H 6.987230 6.832193 4.822344 4.880768 4.557631 34 H 7.782322 6.611655 4.811841 4.358829 5.371953 35 H 2.558125 5.792377 4.493796 6.024542 3.275069 36 H 2.961654 3.105310 2.090018 4.798409 4.968521 37 H 6.780512 2.985271 3.377377 2.139578 5.873468 38 H 2.439455 4.550481 5.562485 6.542567 5.370496 39 H 4.972046 4.560292 5.224480 3.517297 2.563815 31 32 33 34 35 31 H 0.000000 32 H 4.002554 0.000000 33 H 3.472407 2.294916 0.000000 34 H 2.282360 3.486612 1.716494 0.000000 35 H 6.730529 3.217135 5.423628 6.661083 0.000000 36 H 5.642407 4.593495 6.316067 6.657976 3.964859 37 H 2.875510 5.742289 6.086755 5.142471 7.482367 38 H 8.514526 6.910616 9.089327 9.654097 4.933120 39 H 5.589192 4.942118 6.321219 6.565501 5.533053 36 37 38 39 36 H 0.000000 37 H 5.121540 0.000000 38 H 4.348436 7.456461 0.000000 39 H 6.087231 5.459061 5.454230 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.120137 0.085639 0.595147 2 6 0 0.823099 0.916431 -1.378319 3 6 0 3.292982 -1.080182 -0.049352 4 6 0 -0.744526 0.520298 0.466010 5 6 0 0.339974 0.988857 1.437131 6 6 0 1.709415 0.722434 0.786383 7 6 0 1.930608 -0.789525 0.586980 8 6 0 0.804429 -1.229247 -0.373753 9 6 0 -0.570817 -0.984021 0.250732 10 6 0 -1.699068 -1.545912 -0.597204 11 6 0 -0.584923 1.302475 -0.875215 12 7 0 -2.969820 -1.068700 -0.049065 13 7 0 -2.062191 0.762064 1.026403 14 7 0 -4.347925 0.522766 0.882253 15 8 0 1.822978 1.353293 -0.483681 16 8 0 0.937330 -0.489285 -1.572422 17 8 0 1.039624 1.504606 -2.585925 18 8 0 0.121567 2.350373 1.736189 19 8 0 1.924219 -1.509676 1.804625 20 8 0 -1.697684 -2.944041 -0.525050 21 8 0 -1.522302 1.085780 -1.807373 22 8 0 4.361370 -0.409473 0.586047 23 1 0 3.258029 -0.843090 -1.110564 24 1 0 3.472875 -2.150245 0.060536 25 1 0 0.266398 0.412417 2.366532 26 1 0 2.495982 1.139371 1.413667 27 1 0 0.916978 -2.281607 -0.634283 28 1 0 -0.631459 -1.505044 1.210813 29 1 0 -1.608308 -1.181387 -1.619673 30 1 0 -0.485736 2.365863 -0.581257 31 1 0 -3.795143 -1.503859 -0.424372 32 1 0 -2.211089 1.681887 1.409268 33 1 0 -4.486704 1.387493 1.369906 34 1 0 -5.161015 0.003737 0.610382 35 1 0 0.683266 2.603869 2.468802 36 1 0 1.135089 -1.332129 2.314254 37 1 0 -1.779307 -3.303522 -1.407315 38 1 0 4.472815 0.442980 0.165423 39 1 0 0.133854 1.574256 -2.939776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928213 0.2582550 0.2449106 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.4483556232 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.4091139103 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53613 LenP2D= 111448. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.19D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000912 -0.000104 -0.000145 Ang= -0.11 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17265603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2394 2070. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2371 2098. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57384023 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53613 LenP2D= 111448. 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 0.000090496 0.000029907 -0.000044753 2 6 -0.000017358 -0.000027686 -0.000078756 3 6 -0.000048684 0.000194352 -0.000102800 4 6 -0.000019769 0.000004334 -0.000030820 5 6 -0.000039161 -0.000026330 -0.000024115 6 6 0.000087221 -0.000002922 0.000214873 7 6 -0.000035423 -0.000166871 0.000008658 8 6 0.000039331 0.000028853 -0.000013332 9 6 -0.000003175 0.000025439 0.000010517 10 6 0.000056346 -0.000023306 -0.000015351 11 6 0.000042766 0.000016932 0.000077323 12 7 -0.000092054 0.000084757 0.000050057 13 7 0.000007547 -0.000056282 -0.000037360 14 7 0.000050013 0.000007548 -0.000038897 15 8 0.000011335 0.000018401 -0.000080033 16 8 -0.000008856 0.000020359 0.000009801 17 8 -0.000000860 -0.000063045 0.000047427 18 8 0.000041865 0.000031001 -0.000049691 19 8 -0.000030662 0.000037161 0.000080572 20 8 -0.000030523 -0.000019550 0.000067228 21 8 0.000000647 0.000011800 -0.000026612 22 8 -0.000005300 -0.000103065 0.000284979 23 1 -0.000001088 -0.000046179 -0.000002797 24 1 0.000057188 0.000047226 -0.000052624 25 1 0.000012318 0.000026472 -0.000025604 26 1 -0.000017746 -0.000020802 0.000004737 27 1 0.000012407 0.000002365 0.000007117 28 1 0.000005716 -0.000012191 -0.000010369 29 1 0.000003224 -0.000008983 -0.000028733 30 1 -0.000034294 -0.000000520 -0.000008192 31 1 0.000022040 -0.000010671 -0.000003289 32 1 -0.000055504 -0.000018086 0.000068020 33 1 -0.000007445 -0.000005787 0.000012168 34 1 -0.000011380 -0.000013151 0.000009498 35 1 -0.000004613 -0.000018468 0.000047728 36 1 -0.000005287 -0.000029673 -0.000006132 37 1 -0.000003993 0.000006324 -0.000026951 38 1 -0.000049313 0.000019947 -0.000290652 39 1 -0.000017970 0.000060391 -0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290652 RMS 0.000061667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201338 RMS 0.000031300 Search for a local minimum. Step number 35 out of a maximum of 234 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 27 29 31 32 33 34 35 DE= -5.31D-06 DEPred=-2.52D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 1.7838D+00 1.1757D-01 Trust test= 2.11D+00 RLast= 3.92D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00186 0.00386 0.00513 0.00524 Eigenvalues --- 0.00801 0.00837 0.00870 0.00974 0.01276 Eigenvalues --- 0.01315 0.01624 0.01684 0.01968 0.02115 Eigenvalues --- 0.02645 0.03001 0.03193 0.03439 0.03656 Eigenvalues --- 0.04329 0.04383 0.04686 0.04850 0.05024 Eigenvalues --- 0.05074 0.05143 0.05348 0.05552 0.05897 Eigenvalues --- 0.05954 0.06056 0.06151 0.06212 0.06350 Eigenvalues --- 0.06665 0.06683 0.06918 0.07189 0.07452 Eigenvalues --- 0.07593 0.07789 0.08523 0.08776 0.09213 Eigenvalues --- 0.10113 0.10462 0.11090 0.11521 0.12156 Eigenvalues --- 0.12752 0.12930 0.13577 0.13994 0.14346 Eigenvalues --- 0.15176 0.15536 0.15882 0.15961 0.16102 Eigenvalues --- 0.16281 0.16431 0.16986 0.17487 0.18561 Eigenvalues --- 0.19137 0.21047 0.22875 0.23102 0.24059 Eigenvalues --- 0.25089 0.25633 0.26100 0.26368 0.27143 Eigenvalues --- 0.28480 0.29021 0.30578 0.31494 0.32125 Eigenvalues --- 0.33125 0.34622 0.35350 0.36421 0.37070 Eigenvalues --- 0.37150 0.37232 0.37234 0.37256 0.37312 Eigenvalues --- 0.37351 0.37677 0.37857 0.39342 0.40362 Eigenvalues --- 0.41457 0.43613 0.45122 0.47303 0.47697 Eigenvalues --- 0.47970 0.48062 0.49776 0.52857 0.55207 Eigenvalues --- 0.55482 0.55616 0.55807 0.56220 0.60021 Eigenvalues --- 0.66721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.55261411D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29092 -0.96368 -0.88472 0.28989 0.39389 RFO-DIIS coefs: -0.06259 -0.13933 0.00401 0.03287 0.03874 Iteration 1 RMS(Cart)= 0.00463155 RMS(Int)= 0.00003136 Iteration 2 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51419 -0.00004 0.00018 -0.00020 -0.00001 2.51418 R2 2.50898 0.00009 -0.00023 0.00034 0.00011 2.50910 R3 2.52190 -0.00001 -0.00002 0.00007 0.00005 2.52195 R4 2.91819 -0.00000 0.00019 -0.00016 0.00003 2.91822 R5 2.66645 -0.00001 -0.00039 0.00026 -0.00014 2.66631 R6 2.69030 -0.00001 0.00018 -0.00018 0.00000 2.69030 R7 2.57110 0.00004 0.00032 0.00000 0.00033 2.57143 R8 2.89410 -0.00020 0.00017 -0.00085 -0.00068 2.89342 R9 2.66916 0.00010 0.00028 -0.00028 -0.00000 2.66915 R10 2.05590 -0.00002 -0.00013 0.00014 0.00001 2.05591 R11 2.06099 0.00005 0.00003 0.00007 0.00010 2.06109 R12 2.88996 0.00000 0.00038 -0.00015 0.00023 2.89020 R13 2.89041 -0.00001 0.00002 -0.00002 0.00000 2.89042 R14 2.94952 0.00002 -0.00053 0.00044 -0.00009 2.94943 R15 2.74416 -0.00002 0.00022 -0.00013 0.00009 2.74425 R16 2.90909 0.00005 -0.00080 0.00062 -0.00017 2.90892 R17 2.66637 -0.00003 -0.00004 -0.00013 -0.00017 2.66619 R18 2.07137 0.00002 0.00013 -0.00000 0.00013 2.07150 R19 2.91209 -0.00004 0.00083 -0.00072 0.00011 2.91219 R20 2.68842 -0.00007 0.00038 -0.00051 -0.00013 2.68829 R21 2.05799 0.00003 0.00000 0.00021 0.00022 2.05821 R22 2.91817 0.00006 -0.00072 0.00058 -0.00014 2.91803 R23 2.67336 -0.00007 -0.00012 -0.00028 -0.00040 2.67296 R24 2.89160 -0.00001 0.00009 -0.00012 -0.00003 2.89157 R25 2.67382 0.00001 0.00052 -0.00019 0.00034 2.67416 R26 2.05972 0.00001 -0.00007 0.00004 -0.00003 2.05969 R27 2.87068 -0.00001 -0.00012 -0.00010 -0.00021 2.87047 R28 2.06741 0.00001 0.00005 -0.00003 0.00002 2.06743 R29 2.76637 0.00003 0.00033 0.00022 0.00055 2.76692 R30 2.64560 -0.00004 -0.00014 -0.00009 -0.00022 2.64538 R31 2.05846 -0.00003 0.00003 -0.00007 -0.00004 2.05842 R32 2.53150 0.00000 0.00011 -0.00014 -0.00003 2.53146 R33 2.09329 0.00003 0.00000 0.00006 0.00007 2.09336 R34 1.90044 0.00001 0.00006 -0.00006 0.00000 1.90045 R35 1.90369 0.00005 0.00007 0.00003 0.00009 1.90378 R36 1.89427 0.00001 0.00001 -0.00002 -0.00000 1.89427 R37 1.89390 -0.00002 -0.00000 -0.00003 -0.00003 1.89387 R38 1.84234 0.00006 0.00006 -0.00004 0.00002 1.84236 R39 1.80910 -0.00000 0.00004 -0.00001 0.00003 1.80913 R40 1.80661 -0.00001 0.00001 -0.00004 -0.00004 1.80657 R41 1.80692 -0.00002 0.00015 -0.00007 0.00008 1.80700 R42 1.80864 -0.00017 -0.00034 0.00012 -0.00022 1.80842 A1 2.10515 -0.00001 0.00028 -0.00013 0.00014 2.10529 A2 2.08553 -0.00001 -0.00003 -0.00009 -0.00012 2.08542 A3 2.09017 0.00002 -0.00030 0.00024 -0.00006 2.09011 A4 1.94137 0.00001 0.00023 -0.00014 0.00009 1.94146 A5 1.94381 -0.00000 0.00010 -0.00005 0.00005 1.94386 A6 1.90308 -0.00000 -0.00029 0.00026 -0.00003 1.90305 A7 1.91272 -0.00000 0.00023 -0.00020 0.00004 1.91275 A8 1.89245 -0.00001 -0.00006 -0.00007 -0.00013 1.89232 A9 1.86824 0.00000 -0.00024 0.00022 -0.00002 1.86821 A10 1.97778 -0.00008 0.00043 -0.00051 -0.00007 1.97771 A11 1.91277 0.00001 0.00027 0.00022 0.00049 1.91327 A12 1.86615 0.00001 -0.00024 0.00000 -0.00024 1.86590 A13 1.93866 0.00005 0.00067 -0.00053 0.00016 1.93882 A14 1.87110 0.00003 -0.00085 0.00043 -0.00042 1.87068 A15 1.89378 -0.00001 -0.00043 0.00046 0.00004 1.89382 A16 1.88617 0.00000 -0.00007 -0.00000 -0.00008 1.88609 A17 1.89612 -0.00001 0.00028 -0.00006 0.00022 1.89634 A18 1.92560 0.00000 -0.00061 0.00026 -0.00035 1.92525 A19 1.93940 0.00001 0.00014 -0.00017 -0.00002 1.93938 A20 1.89770 -0.00000 -0.00020 0.00016 -0.00004 1.89766 A21 1.91874 -0.00000 0.00044 -0.00018 0.00025 1.91899 A22 1.88534 0.00001 0.00006 -0.00008 -0.00002 1.88533 A23 1.89702 -0.00002 -0.00032 -0.00007 -0.00039 1.89663 A24 1.90678 -0.00000 -0.00032 0.00005 -0.00026 1.90651 A25 1.97610 0.00000 0.00077 -0.00055 0.00022 1.97632 A26 1.90405 0.00001 0.00000 0.00036 0.00037 1.90442 A27 1.89373 0.00001 -0.00023 0.00030 0.00007 1.89380 A28 1.93071 -0.00002 -0.00022 -0.00000 -0.00023 1.93048 A29 1.95158 -0.00001 -0.00029 0.00008 -0.00021 1.95137 A30 1.91003 0.00000 0.00047 -0.00060 -0.00013 1.90990 A31 1.88399 0.00003 0.00023 0.00015 0.00039 1.88438 A32 1.92463 -0.00000 -0.00013 0.00027 0.00014 1.92477 A33 1.86168 -0.00000 -0.00006 0.00011 0.00006 1.86173 A34 1.94729 -0.00003 0.00056 -0.00019 0.00037 1.94766 A35 1.91369 0.00003 -0.00001 -0.00012 -0.00013 1.91356 A36 1.83904 -0.00002 -0.00055 0.00017 -0.00037 1.83866 A37 1.82886 -0.00001 0.00014 -0.00015 -0.00001 1.82885 A38 1.96864 0.00003 0.00003 0.00010 0.00013 1.96877 A39 1.96844 0.00000 -0.00015 0.00017 0.00002 1.96846 A40 1.93468 0.00000 -0.00021 0.00004 -0.00016 1.93452 A41 1.88561 -0.00001 0.00003 0.00004 0.00007 1.88568 A42 1.92659 0.00000 0.00023 -0.00010 0.00013 1.92672 A43 1.92447 0.00001 0.00021 -0.00007 0.00014 1.92461 A44 1.92313 -0.00001 -0.00008 0.00005 -0.00003 1.92310 A45 1.86788 0.00000 -0.00017 0.00003 -0.00014 1.86775 A46 1.89350 -0.00001 -0.00011 0.00007 -0.00005 1.89345 A47 1.93692 0.00001 0.00033 -0.00000 0.00033 1.93725 A48 1.91620 0.00000 0.00009 -0.00005 0.00004 1.91624 A49 1.96106 -0.00000 0.00049 -0.00033 0.00016 1.96122 A50 1.90884 -0.00000 -0.00039 0.00013 -0.00025 1.90859 A51 1.84681 -0.00000 -0.00042 0.00019 -0.00023 1.84658 A52 1.89139 0.00000 -0.00010 0.00003 -0.00008 1.89132 A53 1.91760 -0.00002 -0.00141 0.00018 -0.00123 1.91637 A54 1.91588 0.00001 0.00061 -0.00020 0.00041 1.91630 A55 1.88296 0.00002 0.00079 0.00027 0.00105 1.88401 A56 1.89094 -0.00001 0.00011 -0.00022 -0.00011 1.89083 A57 1.96329 -0.00000 0.00002 -0.00005 -0.00002 1.96327 A58 1.82132 -0.00001 -0.00031 0.00016 -0.00015 1.82118 A59 1.95075 0.00003 0.00016 0.00004 0.00021 1.95096 A60 1.81811 0.00000 -0.00032 0.00017 -0.00016 1.81795 A61 2.03234 -0.00001 0.00009 -0.00013 -0.00004 2.03230 A62 1.83609 -0.00001 0.00036 -0.00026 0.00011 1.83620 A63 1.98515 0.00000 -0.00004 0.00004 0.00000 1.98515 A64 2.16786 0.00000 -0.00019 0.00025 0.00007 2.16793 A65 2.05263 0.00002 -0.00025 0.00008 -0.00016 2.05247 A66 2.01706 -0.00002 0.00041 -0.00011 0.00031 2.01737 A67 2.10931 -0.00000 0.00001 -0.00010 -0.00008 2.10924 A68 2.06106 0.00005 -0.00031 0.00014 -0.00014 2.06092 A69 2.01839 -0.00006 -0.00078 -0.00005 -0.00080 2.01759 A70 2.11133 -0.00001 -0.00030 0.00014 -0.00016 2.11118 A71 2.11579 0.00001 0.00019 -0.00011 0.00008 2.11588 A72 2.05602 0.00001 0.00003 -0.00003 0.00001 2.05603 A73 1.95215 0.00002 -0.00013 0.00022 0.00009 1.95223 A74 1.97506 -0.00001 -0.00031 0.00016 -0.00015 1.97491 A75 1.77744 0.00000 -0.00016 0.00028 0.00013 1.77757 A76 1.90380 0.00001 0.00011 0.00007 0.00018 1.90399 A77 1.94767 0.00004 0.00029 0.00002 0.00031 1.94798 A78 1.90479 0.00002 0.00030 0.00007 0.00037 1.90516 A79 1.88948 0.00010 0.00079 -0.00007 0.00072 1.89020 D1 -0.24579 0.00001 0.00038 0.00051 0.00089 -0.24490 D2 -3.05253 -0.00000 0.00028 -0.00023 0.00005 -3.05248 D3 2.96934 0.00000 0.00113 0.00027 0.00139 2.97073 D4 0.16260 -0.00001 0.00103 -0.00048 0.00055 0.16315 D5 0.34598 -0.00001 -0.00023 -0.00013 -0.00035 0.34563 D6 3.01484 -0.00004 -0.00280 -0.00015 -0.00296 3.01188 D7 -2.86935 -0.00000 -0.00097 0.00011 -0.00086 -2.87021 D8 -0.20049 -0.00003 -0.00354 0.00008 -0.00347 -0.20396 D9 3.13742 0.00001 0.00162 0.00046 0.00208 3.13950 D10 -0.01497 -0.00000 -0.00313 -0.00012 -0.00326 -0.01823 D11 0.06873 0.00001 0.00234 0.00023 0.00257 0.07129 D12 -3.08366 -0.00001 -0.00241 -0.00036 -0.00277 -3.08643 D13 -1.10324 0.00001 0.00007 0.00014 0.00021 -1.10302 D14 2.96918 0.00001 0.00008 0.00016 0.00024 2.96942 D15 0.81847 -0.00001 0.00024 -0.00002 0.00022 0.81869 D16 1.03600 0.00001 0.00061 -0.00025 0.00036 1.03636 D17 -1.17477 0.00001 0.00061 -0.00023 0.00038 -1.17439 D18 2.95770 -0.00000 0.00077 -0.00041 0.00037 2.95807 D19 3.09378 0.00001 0.00019 0.00015 0.00034 3.09412 D20 0.88301 0.00002 0.00020 0.00017 0.00037 0.88338 D21 -1.26770 0.00000 0.00036 -0.00001 0.00035 -1.26735 D22 1.10631 0.00001 0.00037 -0.00009 0.00027 1.10658 D23 -1.05076 0.00000 -0.00009 0.00021 0.00012 -1.05063 D24 -3.08440 0.00001 0.00011 0.00010 0.00021 -3.08419 D25 -1.11840 -0.00001 0.00003 0.00002 0.00005 -1.11835 D26 1.03723 0.00000 0.00056 -0.00034 0.00022 1.03745 D27 3.08610 -0.00002 0.00047 -0.00040 0.00007 3.08617 D28 -0.49610 0.00002 0.00169 -0.00039 0.00130 -0.49480 D29 -2.61235 0.00001 0.00162 -0.00033 0.00129 -2.61106 D30 1.60871 0.00002 0.00151 -0.00018 0.00133 1.61004 D31 0.85397 0.00005 0.01284 -0.00027 0.01257 0.86654 D32 2.87206 0.00004 0.01334 -0.00063 0.01270 2.88476 D33 -1.28814 0.00005 0.01283 -0.00039 0.01244 -1.27570 D34 -1.32226 0.00005 0.01138 0.00064 0.01203 -1.31023 D35 0.69583 0.00003 0.01188 0.00027 0.01216 0.70799 D36 2.81882 0.00004 0.01138 0.00052 0.01190 2.83072 D37 2.91162 0.00005 0.01188 -0.00002 0.01186 2.92347 D38 -1.35348 0.00003 0.01238 -0.00039 0.01199 -1.34149 D39 0.76951 0.00004 0.01187 -0.00015 0.01173 0.78123 D40 -1.56292 0.00013 0.01218 0.00021 0.01240 -1.55052 D41 0.59924 0.00012 0.01341 -0.00030 0.01313 0.61237 D42 2.66550 0.00016 0.01281 0.00022 0.01301 2.67852 D43 1.07924 0.00000 0.00015 -0.00006 0.00009 1.07933 D44 -3.05342 -0.00000 0.00093 -0.00082 0.00011 -3.05331 D45 -0.98992 -0.00001 0.00028 -0.00048 -0.00019 -0.99011 D46 -1.02678 -0.00000 -0.00015 0.00018 0.00003 -1.02675 D47 1.12374 -0.00001 0.00063 -0.00058 0.00005 1.12379 D48 -3.09594 -0.00001 -0.00001 -0.00024 -0.00025 -3.09619 D49 -3.13126 0.00001 -0.00049 0.00028 -0.00021 -3.13146 D50 -0.98074 0.00000 0.00029 -0.00048 -0.00019 -0.98093 D51 1.08276 -0.00000 -0.00035 -0.00013 -0.00049 1.08227 D52 -1.07685 0.00001 -0.00012 0.00008 -0.00004 -1.07689 D53 3.04378 0.00001 -0.00087 0.00045 -0.00042 3.04336 D54 1.00829 0.00000 -0.00060 0.00025 -0.00036 1.00794 D55 1.00194 -0.00000 0.00027 -0.00010 0.00017 1.00210 D56 -1.16062 0.00000 -0.00048 0.00027 -0.00021 -1.16083 D57 3.08708 -0.00000 -0.00022 0.00007 -0.00015 3.08693 D58 3.11598 0.00000 0.00077 -0.00032 0.00044 3.11643 D59 0.95343 0.00000 0.00002 0.00005 0.00006 0.95350 D60 -1.08206 -0.00000 0.00028 -0.00016 0.00013 -1.08193 D61 1.06799 -0.00001 -0.00042 0.00010 -0.00032 1.06767 D62 -3.05622 0.00001 -0.00039 0.00020 -0.00020 -3.05642 D63 -0.84057 -0.00000 -0.00008 -0.00006 -0.00013 -0.84070 D64 -1.00483 -0.00001 -0.00059 0.00024 -0.00035 -1.00518 D65 1.15414 0.00001 -0.00057 0.00034 -0.00023 1.15392 D66 -2.91339 -0.00000 -0.00025 0.00009 -0.00016 -2.91355 D67 -3.10648 -0.00001 -0.00072 0.00026 -0.00046 -3.10694 D68 -0.94750 0.00001 -0.00070 0.00037 -0.00033 -0.94784 D69 1.26815 -0.00000 -0.00038 0.00011 -0.00027 1.26788 D70 -2.76725 -0.00000 0.00078 -0.00041 0.00037 -2.76688 D71 0.83617 0.00000 0.00319 -0.00043 0.00275 0.83892 D72 -0.70161 0.00000 0.00021 -0.00017 0.00004 -0.70156 D73 2.90181 0.00001 0.00263 -0.00019 0.00243 2.90424 D74 1.42507 0.00001 0.00054 -0.00038 0.00015 1.42522 D75 -1.25470 0.00001 0.00295 -0.00041 0.00254 -1.25216 D76 -1.11726 -0.00002 0.00017 -0.00032 -0.00015 -1.11741 D77 0.98319 -0.00000 0.00012 -0.00007 0.00005 0.98324 D78 3.04198 -0.00001 0.00017 -0.00026 -0.00009 3.04188 D79 3.06424 0.00000 0.00005 0.00017 0.00022 3.06446 D80 -1.11850 0.00002 -0.00000 0.00042 0.00042 -1.11808 D81 0.94029 0.00001 0.00004 0.00023 0.00027 0.94056 D82 0.95364 -0.00001 -0.00017 -0.00010 -0.00027 0.95338 D83 3.05409 0.00000 -0.00022 0.00015 -0.00007 3.05402 D84 -1.17031 -0.00000 -0.00017 -0.00004 -0.00022 -1.17052 D85 2.94745 0.00003 0.00740 0.00144 0.00884 2.95629 D86 -1.24069 0.00002 0.00775 0.00094 0.00868 -1.23201 D87 0.87573 0.00004 0.00809 0.00125 0.00934 0.88506 D88 -3.13351 0.00003 0.00055 -0.00016 0.00039 -3.13312 D89 1.08020 0.00001 0.00018 0.00017 0.00035 1.08055 D90 -1.06742 -0.00000 0.00025 0.00000 0.00026 -1.06717 D91 1.00931 0.00004 0.00090 -0.00036 0.00054 1.00986 D92 -1.06016 0.00002 0.00053 -0.00003 0.00050 -1.05966 D93 3.07540 0.00001 0.00060 -0.00019 0.00041 3.07581 D94 -1.01818 0.00002 0.00090 -0.00073 0.00017 -1.01801 D95 -3.08766 0.00000 0.00054 -0.00040 0.00014 -3.08752 D96 1.04790 -0.00001 0.00061 -0.00057 0.00004 1.04795 D97 -1.02528 0.00001 -0.00039 0.00007 -0.00031 -1.02560 D98 1.10224 -0.00000 -0.00069 0.00022 -0.00047 1.10177 D99 -3.11276 0.00001 -0.00075 0.00068 -0.00007 -3.11283 D100 3.11615 0.00000 -0.00103 0.00028 -0.00074 3.11540 D101 -1.05665 0.00001 -0.00087 0.00025 -0.00062 -1.05728 D102 0.98029 0.00001 -0.00093 0.00025 -0.00068 0.97961 D103 -1.07497 -0.00003 -0.00029 -0.00008 -0.00037 -1.07534 D104 1.03542 -0.00002 -0.00013 -0.00012 -0.00025 1.03516 D105 3.07236 -0.00002 -0.00020 -0.00011 -0.00031 3.07205 D106 1.07278 0.00001 -0.00024 0.00004 -0.00021 1.07258 D107 -3.10001 0.00001 -0.00009 0.00000 -0.00009 -3.10010 D108 -1.06307 0.00001 -0.00015 0.00001 -0.00014 -1.06321 D109 3.05865 -0.00003 -0.00239 -0.00036 -0.00275 3.05590 D110 0.93030 0.00001 -0.00273 -0.00030 -0.00304 0.92726 D111 -1.13748 -0.00000 -0.00283 -0.00030 -0.00313 -1.14061 D112 1.10550 -0.00000 0.00036 -0.00015 0.00021 1.10571 D113 -3.02963 0.00001 0.00102 -0.00032 0.00070 -3.02893 D114 -0.98425 -0.00000 0.00055 -0.00020 0.00035 -0.98391 D115 -0.98175 0.00000 0.00032 -0.00018 0.00014 -0.98161 D116 1.16631 0.00001 0.00098 -0.00036 0.00063 1.16693 D117 -3.07151 0.00000 0.00051 -0.00024 0.00027 -3.07123 D118 -3.03982 0.00000 0.00045 -0.00021 0.00024 -3.03958 D119 -0.89176 0.00001 0.00111 -0.00038 0.00073 -0.89104 D120 1.15361 0.00000 0.00064 -0.00026 0.00038 1.15399 D121 -1.05752 0.00000 -0.00037 0.00016 -0.00021 -1.05773 D122 1.05922 0.00001 -0.00048 0.00019 -0.00028 1.05894 D123 -3.13218 0.00000 -0.00056 0.00024 -0.00032 -3.13250 D124 -0.85019 0.00000 0.00001 0.00042 0.00044 -0.84975 D125 -2.90360 -0.00002 -0.00008 -0.00001 -0.00009 -2.90369 D126 1.21187 -0.00000 0.00043 0.00006 0.00049 1.21236 D127 -2.97367 0.00000 -0.00042 0.00057 0.00015 -2.97352 D128 1.25611 -0.00001 -0.00051 0.00014 -0.00037 1.25573 D129 -0.91161 -0.00000 -0.00000 0.00021 0.00021 -0.91141 D130 1.22751 0.00001 0.00004 0.00048 0.00052 1.22803 D131 -0.82590 -0.00001 -0.00004 0.00004 -0.00000 -0.82590 D132 -2.99362 0.00001 0.00046 0.00011 0.00058 -2.99304 D133 0.51135 -0.00001 -0.00038 -0.00060 -0.00098 0.51037 D134 -2.95896 0.00001 -0.00040 0.00017 -0.00024 -2.95920 D135 2.58677 -0.00002 -0.00168 -0.00022 -0.00190 2.58488 D136 -0.88354 -0.00000 -0.00170 0.00055 -0.00116 -0.88469 D137 -1.56651 -0.00001 -0.00112 -0.00025 -0.00136 -1.56787 D138 1.24636 0.00000 -0.00114 0.00052 -0.00062 1.24574 D139 -2.32147 -0.00001 -0.01528 0.00018 -0.01509 -2.33657 D140 1.90307 -0.00001 -0.01482 -0.00010 -0.01492 1.88814 D141 -0.18154 -0.00001 -0.01549 0.00003 -0.01547 -0.19700 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.043735 0.001800 NO RMS Displacement 0.004638 0.001200 NO Predicted change in Energy=-7.176284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.687554 -0.818251 -2.123813 2 6 0 -4.973874 -3.572557 1.407291 3 6 0 -3.796683 -6.706657 0.601892 4 6 0 -5.199329 -2.857078 -0.927736 5 6 0 -6.071509 -4.087841 -1.180068 6 6 0 -5.671514 -5.171653 -0.162768 7 6 0 -4.214670 -5.619067 -0.391487 8 6 0 -3.370336 -4.347998 -0.155058 9 6 0 -3.740425 -3.254114 -1.158960 10 6 0 -2.825364 -2.045675 -1.060677 11 6 0 -5.425682 -2.377317 0.540119 12 7 0 -3.388291 -0.972701 -1.882682 13 7 0 -5.546086 -1.794847 -1.855255 14 7 0 -5.117284 0.296419 -2.718694 15 8 0 -5.782314 -4.705724 1.176775 16 8 0 -3.610019 -3.902162 1.166417 17 8 0 -5.075765 -3.231617 2.720681 18 8 0 -7.426969 -3.708055 -1.084703 19 8 0 -4.009037 -6.182879 -1.672326 20 8 0 -1.562320 -2.364352 -1.573325 21 8 0 -4.810423 -1.242586 0.898383 22 8 0 -4.719537 -7.772734 0.684653 23 1 0 -3.623982 -6.261675 1.579534 24 1 0 -2.855692 -7.122468 0.239640 25 1 0 -5.885165 -4.460815 -2.193870 26 1 0 -6.346341 -6.021601 -0.254741 27 1 0 -2.307594 -4.579409 -0.225747 28 1 0 -3.617853 -3.638689 -2.175817 29 1 0 -2.780967 -1.699512 -0.028829 30 1 0 -6.525411 -2.348575 0.670095 31 1 0 -2.789588 -0.178017 -2.029014 32 1 0 -6.530257 -1.598954 -1.944496 33 1 0 -6.090958 0.435046 -2.912494 34 1 0 -4.481159 1.027578 -2.973913 35 1 0 -7.976150 -4.425281 -1.401732 36 1 0 -4.315007 -5.601019 -2.366411 37 1 0 -0.890288 -2.048197 -0.971010 38 1 0 -5.369738 -7.556155 1.352584 39 1 0 -4.946835 -2.265820 2.687346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487413 0.000000 3 C 6.549538 3.443403 0.000000 4 C 2.418539 2.452569 4.373377 0.000000 5 C 3.673718 2.857402 3.899796 1.529427 0.000000 6 C 4.875037 2.347104 2.540853 2.483020 1.539332 7 C 5.125662 2.828462 1.531132 2.980889 2.532660 8 C 4.250903 2.369300 2.513567 2.482959 2.900804 9 C 2.785934 2.865039 3.876056 1.529543 2.475782 10 C 2.470745 3.610863 5.043050 2.512321 3.836946 11 C 3.173650 1.544253 4.626082 1.560771 2.510383 12 N 1.330445 4.482996 6.262439 2.782564 4.171022 13 N 1.327757 3.759241 5.764014 1.452194 2.447400 14 N 1.334556 5.658029 7.862146 3.627507 4.743379 15 O 5.215825 1.410950 2.876969 2.861177 2.453594 16 O 4.636508 1.423644 2.866832 2.829061 3.405790 17 O 5.426248 1.360740 4.266288 3.669672 4.115880 18 O 4.115230 3.499438 5.001519 2.389808 1.410888 19 O 5.426183 4.150751 2.343397 3.610008 2.980821 20 O 3.529951 4.688554 5.345985 3.726580 4.843331 21 O 3.054313 2.390495 5.565217 2.468308 3.742428 22 O 7.500223 4.269471 1.412455 5.195543 4.345509 23 H 6.669095 3.013840 1.087942 4.512139 4.281512 24 H 6.977448 4.295576 1.090683 5.004892 4.643922 25 H 3.835030 3.819400 4.149922 2.155328 1.096188 26 H 5.772335 3.262488 2.775586 3.432603 2.161294 27 H 4.838716 3.284755 2.725355 3.438218 3.914004 28 H 3.016925 3.831688 4.142472 2.160946 2.685830 29 H 2.966590 3.221735 5.147911 2.827802 4.225770 30 H 3.677708 2.109231 5.142323 2.137788 2.579569 31 H 2.005283 5.301151 7.110488 3.767895 5.174788 32 H 2.009280 4.189501 6.328124 2.094767 2.643740 33 H 2.040175 5.997442 8.283630 3.946182 4.843365 34 H 2.042634 6.371732 8.548291 4.448951 5.649301 35 H 4.934261 4.198977 5.165959 3.224076 1.946961 36 H 4.803386 4.334696 3.209660 3.221959 2.604308 37 H 4.154630 4.965447 5.711602 4.384517 5.572154 38 H 7.612494 4.003592 1.938991 5.225918 4.351553 39 H 5.030898 1.829435 5.039146 3.671806 4.420581 6 7 8 9 10 6 C 0.000000 7 C 1.541067 0.000000 8 C 2.444154 1.544156 0.000000 9 C 2.898009 2.531191 1.530152 0.000000 10 C 4.321869 3.891930 2.533344 1.518988 0.000000 11 C 2.891850 3.583767 2.931093 2.548673 3.071513 12 N 5.079608 4.949272 3.791786 2.419219 1.464190 13 N 3.779294 4.305804 3.760737 2.423778 2.845452 14 N 6.061331 6.420559 5.585218 4.115191 3.672509 15 O 1.422583 2.398156 2.778379 3.425221 4.563508 16 O 2.761903 2.395920 1.415103 2.417509 3.003693 17 O 3.526037 4.015843 3.524865 4.103078 4.557349 18 O 2.464488 3.801498 4.210706 3.715129 4.892735 19 O 2.462758 1.414468 2.465123 2.985525 4.346453 20 O 5.172629 4.361752 3.035663 2.389042 1.399873 21 O 4.159938 4.601334 3.581504 3.069821 2.902297 22 O 2.896551 2.459928 3.775484 4.977498 6.279592 23 H 2.901061 2.155639 2.595247 4.069193 5.038171 24 H 3.449125 2.122582 2.849268 4.207493 5.240761 25 H 2.162478 2.716742 3.239421 2.669658 4.059484 26 H 1.089156 2.173650 3.415771 3.907351 5.371666 27 H 3.416238 2.178371 1.089940 2.163400 2.717536 28 H 3.258814 2.731652 2.155887 1.094038 2.099826 29 H 4.519841 4.189265 2.716205 2.148149 1.089271 30 H 3.064730 4.142777 3.825320 3.452766 4.096056 31 H 6.060097 5.858104 4.608440 3.335185 2.104068 32 H 4.083647 4.892351 4.554606 3.337632 3.834962 33 H 6.258754 6.821160 6.154896 4.712726 4.499701 34 H 6.910134 7.135674 6.170631 4.709101 3.980831 35 H 2.720928 4.073629 4.772179 4.401356 5.684140 36 H 2.623072 1.977553 2.711558 2.701119 4.069945 37 H 5.767959 4.913092 3.479295 3.100459 1.937154 38 H 2.841340 2.851012 4.069750 5.241189 6.531696 39 H 4.134268 4.610807 3.860062 4.150448 4.312398 11 12 13 14 15 11 C 0.000000 12 N 3.463218 0.000000 13 N 2.468113 2.309276 0.000000 14 N 4.226562 2.301955 2.302778 0.000000 15 O 2.440081 5.387680 4.209776 6.374824 0.000000 16 O 2.452353 4.234137 4.161687 5.915574 2.316180 17 O 2.367936 5.398261 4.819201 6.483483 2.248522 18 O 2.901044 4.942657 2.791387 4.903099 2.968925 19 O 4.624294 5.251241 4.653043 6.656155 3.666590 20 O 4.403678 2.316585 4.034132 4.585776 5.554586 21 O 1.339594 3.135223 2.903224 3.942834 3.607686 22 O 5.443350 7.389444 6.547477 8.766538 3.283021 23 H 4.406217 6.325800 5.953555 7.982062 2.691021 24 H 5.404775 6.527446 6.325374 8.300989 3.909474 25 H 3.467965 4.300949 2.708694 4.847304 3.381096 26 H 3.841903 6.073850 4.589935 6.891953 2.024573 27 H 3.893358 4.113597 4.571314 6.154904 3.749228 28 H 3.497944 2.691862 2.687117 4.245949 4.130778 29 H 2.788842 2.081795 3.315238 4.083808 4.415753 30 H 1.107756 4.272146 2.764613 4.523572 2.522909 31 H 4.287931 1.005674 3.200408 2.473644 6.303461 32 H 2.828293 3.204367 1.007438 2.487632 4.466965 33 H 4.502501 3.216624 2.527264 1.002405 6.576086 34 H 4.983358 2.527105 3.217382 1.002191 7.196664 35 H 3.803923 5.761951 3.609720 5.674676 3.397096 36 H 4.480376 4.744906 4.032839 5.962175 3.938110 37 H 4.791829 2.868424 4.745791 5.139953 5.967189 38 H 5.242479 7.598352 6.596514 8.848839 2.885495 39 H 2.202796 4.998638 4.606098 5.984930 2.988809 16 17 18 19 20 16 O 0.000000 17 O 2.239147 0.000000 18 O 4.435576 4.498455 0.000000 19 O 3.663243 5.398738 4.260554 0.000000 20 O 3.750215 5.615597 6.036423 4.536229 0.000000 21 O 2.930214 2.710612 4.105786 5.626478 4.232951 22 O 4.055177 4.989394 5.194461 2.930495 6.657108 23 H 2.395447 3.548400 5.299231 3.275527 5.420341 24 H 3.434865 5.120841 5.857360 2.422529 5.253506 25 H 4.096330 5.130192 2.043052 2.599494 4.844298 26 H 3.741547 4.272178 2.684975 2.738348 6.164494 27 H 2.023140 4.261543 5.263561 2.749294 2.697754 28 H 3.352612 5.125125 3.962917 2.622867 2.492418 29 H 2.639622 3.895285 5.170537 4.930499 2.076676 30 H 3.340581 2.661980 2.395894 5.149851 5.446601 31 H 4.975253 6.091853 5.904083 6.137805 2.548313 32 H 4.848746 5.152185 2.447784 5.238607 5.040239 33 H 6.450112 6.797624 4.721338 7.047648 5.489860 34 H 6.496426 7.136014 5.888390 7.342187 4.688972 35 H 5.092362 5.179900 0.957351 4.347454 6.738998 36 H 3.982964 5.663155 3.861399 0.955997 4.322301 37 H 3.924629 5.705022 6.745091 5.226283 0.956223 38 H 4.059918 4.545298 4.998044 3.589913 7.071930 39 H 2.603443 0.974934 4.739141 5.935449 5.442239 21 22 23 24 25 21 O 0.000000 22 O 6.534277 0.000000 23 H 5.202198 2.069868 0.000000 24 H 6.231206 2.023561 1.768206 0.000000 25 H 4.590653 4.540197 4.753381 4.709997 0.000000 26 H 5.150506 2.568154 3.291418 3.693365 2.531592 27 H 4.319978 4.104099 2.796773 2.642754 4.084922 28 H 4.076056 5.146486 4.580694 4.307207 2.411829 29 H 2.277541 6.414915 4.910279 5.430112 4.684895 30 H 2.053414 5.716896 4.955575 6.036736 3.615767 31 H 3.713049 8.292672 7.122410 7.305926 5.286977 32 H 3.341674 6.950302 6.527342 6.984417 2.944245 33 H 4.356260 9.065755 8.432696 8.804482 4.952598 34 H 4.500749 9.533489 8.637236 8.910236 5.718580 35 H 5.043997 5.115073 5.585844 6.015647 2.236283 36 H 5.468112 3.766826 4.060106 3.352000 1.948136 37 H 4.417137 7.083409 5.633095 5.574649 5.680220 38 H 6.354548 0.956975 2.185142 2.783371 4.735413 39 H 2.065431 5.864175 4.352475 5.826763 5.433667 26 27 28 29 30 26 H 0.000000 27 H 4.288617 0.000000 28 H 4.100421 2.530712 0.000000 29 H 5.607439 2.925178 3.011701 0.000000 30 H 3.791900 4.854805 4.268197 3.864018 0.000000 31 H 7.067249 4.780830 3.561436 2.513118 5.094397 32 H 4.738028 5.446843 3.563163 4.211540 2.719934 33 H 6.986928 6.832072 4.822267 4.881383 4.557658 34 H 7.782270 6.611740 4.812100 4.359036 5.371794 35 H 2.553450 5.791306 4.495852 6.025330 3.272587 36 H 2.960128 3.107384 2.091193 4.799930 4.968365 37 H 6.787451 2.995196 3.379472 2.141017 5.876909 38 H 2.427365 4.552897 5.555651 6.550595 5.377756 39 H 4.971959 4.561184 5.225066 3.519843 2.562821 31 32 33 34 35 31 H 0.000000 32 H 4.002351 0.000000 33 H 3.472092 2.295029 0.000000 34 H 2.282040 3.486714 1.716485 0.000000 35 H 6.732990 3.220765 5.427627 6.664862 0.000000 36 H 5.643553 4.593678 6.315560 6.658451 3.964459 37 H 2.867802 5.740971 6.081351 5.134819 7.486353 38 H 8.516413 6.906938 9.086822 9.653425 4.917521 39 H 5.590768 4.940232 6.321543 6.566063 5.528162 36 37 38 39 36 H 0.000000 37 H 5.128195 0.000000 38 H 4.331967 7.470084 0.000000 39 H 6.087957 5.466855 5.472483 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119763 0.081681 0.597473 2 6 0 0.821288 0.922084 -1.377045 3 6 0 3.293300 -1.077424 -0.054867 4 6 0 -0.744685 0.519069 0.466972 5 6 0 0.340171 0.985648 1.438845 6 6 0 1.709300 0.722345 0.786387 7 6 0 1.931394 -0.788956 0.582600 8 6 0 0.805177 -1.226644 -0.378900 9 6 0 -0.569849 -0.984474 0.247216 10 6 0 -1.698200 -1.545371 -0.601042 11 6 0 -0.586894 1.305193 -0.872100 12 7 0 -2.969134 -1.070483 -0.050533 13 7 0 -2.061996 0.757988 1.029537 14 7 0 -4.347675 0.516268 0.888001 15 8 0 1.821196 1.357253 -0.481728 16 8 0 0.936877 -0.482903 -1.575571 17 8 0 1.036664 1.514279 -2.583085 18 8 0 0.120382 2.345980 1.741820 19 8 0 1.926091 -1.512592 1.797936 20 8 0 -1.693673 -2.943517 -0.531685 21 8 0 -1.524734 1.090113 -1.804145 22 8 0 4.363605 -0.420838 0.591950 23 1 0 3.262026 -0.826137 -1.112929 24 1 0 3.467814 -2.149752 0.041301 25 1 0 0.267300 0.406363 2.366609 26 1 0 2.495936 1.138218 1.414491 27 1 0 0.918362 -2.278082 -0.642787 28 1 0 -0.629069 -1.508338 1.205850 29 1 0 -1.608968 -1.178636 -1.622831 30 1 0 -0.488543 2.367906 -0.575299 31 1 0 -3.794596 -1.505159 -0.426098 32 1 0 -2.211298 1.677529 1.413052 33 1 0 -4.486700 1.380201 1.376988 34 1 0 -5.160636 -0.001564 0.613537 35 1 0 0.687902 2.600318 2.469662 36 1 0 1.138465 -1.335213 2.309906 37 1 0 -1.789016 -3.301738 -1.413133 38 1 0 4.473379 0.441287 0.191337 39 1 0 0.130571 1.585284 -2.935860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4925805 0.2582311 0.2448630 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.3434079911 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.3041641855 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111447. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.19D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001464 -0.000176 -0.000220 Ang= -0.17 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 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= 17323227. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2386 1295. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2374 1960. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57384872 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111447. 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 0.000144572 0.000064586 -0.000057112 2 6 0.000070052 0.000060086 0.000065916 3 6 -0.000031805 0.000090121 -0.000054725 4 6 0.000025531 -0.000024955 -0.000102753 5 6 -0.000032760 0.000063732 -0.000060467 6 6 0.000079762 -0.000022835 0.000230373 7 6 -0.000050711 -0.000130410 0.000008053 8 6 0.000038430 0.000095429 0.000083396 9 6 -0.000020323 0.000011081 0.000015470 10 6 0.000060045 0.000002649 -0.000020687 11 6 0.000010797 0.000014381 0.000073627 12 7 -0.000103463 0.000015553 0.000072843 13 7 -0.000040918 -0.000045438 0.000049771 14 7 0.000010473 -0.000024004 0.000002939 15 8 -0.000023825 -0.000039792 -0.000110241 16 8 -0.000039283 -0.000005700 -0.000064113 17 8 -0.000014234 -0.000053916 -0.000063813 18 8 0.000013718 -0.000009342 -0.000028128 19 8 0.000017441 0.000024680 0.000004250 20 8 -0.000011852 0.000028197 0.000042418 21 8 -0.000006346 0.000001100 -0.000013953 22 8 0.000022219 -0.000067574 0.000116406 23 1 0.000011568 -0.000020916 -0.000005341 24 1 0.000010374 -0.000005037 -0.000006989 25 1 -0.000006658 0.000010755 0.000000996 26 1 -0.000019721 0.000006408 -0.000017214 27 1 -0.000000868 -0.000004781 -0.000001671 28 1 -0.000009182 -0.000012366 -0.000002190 29 1 -0.000025532 -0.000005640 -0.000033226 30 1 -0.000014379 0.000003821 -0.000020323 31 1 0.000019207 -0.000020815 -0.000015155 32 1 -0.000023854 -0.000001913 -0.000002849 33 1 -0.000006211 0.000002679 0.000007936 34 1 -0.000000979 -0.000011168 0.000008753 35 1 0.000000235 -0.000006913 0.000018971 36 1 -0.000005688 -0.000010291 0.000006302 37 1 -0.000027399 -0.000015378 -0.000022836 38 1 -0.000033691 0.000024556 -0.000099172 39 1 0.000015253 0.000019371 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230373 RMS 0.000048582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093875 RMS 0.000018862 Search for a local minimum. Step number 36 out of a maximum of 234 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 27 29 31 32 33 34 35 36 DE= -8.50D-06 DEPred=-7.18D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 1.7838D+00 1.6122D-01 Trust test= 1.18D+00 RLast= 5.37D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00205 0.00386 0.00421 0.00533 Eigenvalues --- 0.00802 0.00838 0.00871 0.00983 0.01278 Eigenvalues --- 0.01317 0.01625 0.01693 0.01972 0.02114 Eigenvalues --- 0.02646 0.03005 0.03193 0.03437 0.03643 Eigenvalues --- 0.04330 0.04384 0.04688 0.04852 0.05035 Eigenvalues --- 0.05082 0.05141 0.05343 0.05552 0.05901 Eigenvalues --- 0.05966 0.06057 0.06150 0.06224 0.06355 Eigenvalues --- 0.06668 0.06675 0.06926 0.07176 0.07454 Eigenvalues --- 0.07594 0.07783 0.08527 0.08789 0.09220 Eigenvalues --- 0.10123 0.10474 0.11108 0.11546 0.12154 Eigenvalues --- 0.12762 0.12967 0.13577 0.13989 0.14260 Eigenvalues --- 0.15177 0.15540 0.15861 0.15963 0.16088 Eigenvalues --- 0.16276 0.16424 0.17046 0.17527 0.18558 Eigenvalues --- 0.19132 0.21118 0.22852 0.23098 0.24045 Eigenvalues --- 0.25091 0.25593 0.26147 0.26398 0.27171 Eigenvalues --- 0.28522 0.29147 0.30565 0.31137 0.32112 Eigenvalues --- 0.33136 0.34572 0.35313 0.36409 0.37095 Eigenvalues --- 0.37162 0.37232 0.37255 0.37265 0.37319 Eigenvalues --- 0.37366 0.37517 0.37988 0.39398 0.40349 Eigenvalues --- 0.41408 0.43950 0.45120 0.47273 0.47697 Eigenvalues --- 0.47973 0.48061 0.49761 0.52818 0.55155 Eigenvalues --- 0.55479 0.55608 0.55842 0.56288 0.60210 Eigenvalues --- 0.66551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.93451008D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22095 -0.20978 -0.01883 -0.10782 0.06520 RFO-DIIS coefs: 0.08221 -0.00564 -0.01468 -0.00260 -0.00902 Iteration 1 RMS(Cart)= 0.00123871 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51418 -0.00008 -0.00006 -0.00009 -0.00015 2.51403 R2 2.50910 0.00008 0.00003 0.00011 0.00015 2.50924 R3 2.52195 -0.00004 0.00002 -0.00004 -0.00002 2.52192 R4 2.91822 0.00000 0.00002 -0.00006 -0.00003 2.91818 R5 2.66631 0.00004 0.00007 0.00012 0.00019 2.66650 R6 2.69030 -0.00004 -0.00006 -0.00012 -0.00019 2.69011 R7 2.57143 -0.00008 0.00000 -0.00011 -0.00010 2.57132 R8 2.89342 -0.00006 -0.00013 0.00005 -0.00008 2.89334 R9 2.66915 0.00004 -0.00008 0.00008 -0.00000 2.66915 R10 2.05591 -0.00001 0.00012 -0.00009 0.00003 2.05595 R11 2.06109 0.00001 -0.00001 -0.00000 -0.00002 2.06108 R12 2.89020 -0.00001 0.00003 -0.00006 -0.00003 2.89017 R13 2.89042 -0.00003 -0.00001 -0.00006 -0.00006 2.89035 R14 2.94943 0.00003 0.00009 0.00016 0.00025 2.94968 R15 2.74425 -0.00002 -0.00006 0.00001 -0.00005 2.74420 R16 2.90892 0.00009 0.00007 0.00027 0.00035 2.90926 R17 2.66619 -0.00002 -0.00006 -0.00002 -0.00009 2.66610 R18 2.07150 -0.00001 0.00002 -0.00002 0.00000 2.07150 R19 2.91219 -0.00001 0.00010 -0.00007 0.00003 2.91222 R20 2.68829 -0.00009 -0.00011 -0.00023 -0.00034 2.68795 R21 2.05821 0.00001 0.00007 0.00003 0.00010 2.05830 R22 2.91803 0.00007 0.00007 0.00024 0.00031 2.91834 R23 2.67296 -0.00001 -0.00009 -0.00003 -0.00012 2.67284 R24 2.89157 0.00001 -0.00003 0.00004 0.00002 2.89158 R25 2.67416 -0.00006 0.00006 -0.00016 -0.00011 2.67405 R26 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05968 R27 2.87047 -0.00001 0.00000 -0.00002 -0.00002 2.87045 R28 2.06743 0.00001 0.00001 -0.00001 0.00001 2.06744 R29 2.76692 -0.00003 -0.00000 -0.00007 -0.00008 2.76684 R30 2.64538 -0.00005 -0.00009 -0.00004 -0.00013 2.64525 R31 2.05842 -0.00003 -0.00004 -0.00005 -0.00008 2.05834 R32 2.53146 -0.00001 -0.00001 -0.00004 -0.00005 2.53142 R33 2.09336 0.00001 0.00005 -0.00001 0.00003 2.09339 R34 1.90045 -0.00000 0.00000 -0.00001 -0.00001 1.90044 R35 1.90378 0.00002 0.00005 -0.00000 0.00005 1.90383 R36 1.89427 0.00001 -0.00001 0.00002 0.00001 1.89428 R37 1.89387 -0.00001 -0.00003 0.00001 -0.00002 1.89384 R38 1.84236 0.00002 0.00010 -0.00008 0.00002 1.84238 R39 1.80913 -0.00000 0.00001 -0.00000 0.00001 1.80914 R40 1.80657 -0.00001 -0.00001 -0.00000 -0.00002 1.80656 R41 1.80700 -0.00004 -0.00001 -0.00005 -0.00006 1.80694 R42 1.80842 -0.00004 0.00005 -0.00004 0.00001 1.80843 A1 2.10529 -0.00000 0.00002 -0.00004 -0.00003 2.10526 A2 2.08542 0.00001 -0.00001 0.00011 0.00009 2.08551 A3 2.09011 -0.00001 -0.00001 -0.00006 -0.00006 2.09005 A4 1.94146 0.00000 0.00003 -0.00007 -0.00004 1.94141 A5 1.94386 0.00000 -0.00006 0.00007 0.00001 1.94387 A6 1.90305 0.00000 0.00001 0.00010 0.00011 1.90316 A7 1.91275 -0.00000 0.00005 -0.00001 0.00004 1.91279 A8 1.89232 -0.00000 -0.00006 -0.00009 -0.00014 1.89218 A9 1.86821 -0.00000 0.00002 0.00001 0.00003 1.86824 A10 1.97771 0.00000 0.00058 0.00009 0.00068 1.97839 A11 1.91327 -0.00001 0.00027 -0.00011 0.00016 1.91343 A12 1.86590 0.00002 -0.00043 0.00033 -0.00010 1.86581 A13 1.93882 0.00001 0.00002 -0.00014 -0.00011 1.93871 A14 1.87068 -0.00001 -0.00058 -0.00004 -0.00062 1.87006 A15 1.89382 -0.00001 0.00006 -0.00012 -0.00006 1.89377 A16 1.88609 0.00001 -0.00008 -0.00001 -0.00009 1.88600 A17 1.89634 -0.00000 -0.00002 0.00006 0.00005 1.89638 A18 1.92525 0.00000 -0.00005 0.00011 0.00006 1.92531 A19 1.93938 -0.00001 0.00012 -0.00015 -0.00003 1.93935 A20 1.89766 0.00001 0.00003 0.00008 0.00011 1.89777 A21 1.91899 -0.00001 -0.00000 -0.00009 -0.00009 1.91890 A22 1.88533 -0.00000 0.00000 -0.00006 -0.00006 1.88527 A23 1.89663 0.00001 -0.00007 0.00018 0.00011 1.89674 A24 1.90651 0.00000 -0.00008 0.00005 -0.00004 1.90648 A25 1.97632 -0.00001 -0.00002 -0.00004 -0.00006 1.97626 A26 1.90442 0.00001 0.00015 0.00000 0.00015 1.90457 A27 1.89380 -0.00000 0.00002 -0.00012 -0.00010 1.89370 A28 1.93048 -0.00000 0.00002 0.00007 0.00009 1.93057 A29 1.95137 -0.00000 -0.00000 -0.00006 -0.00006 1.95131 A30 1.90990 -0.00001 -0.00046 -0.00015 -0.00062 1.90928 A31 1.88438 0.00001 0.00005 0.00013 0.00018 1.88456 A32 1.92477 0.00000 0.00030 -0.00005 0.00025 1.92502 A33 1.86173 0.00000 0.00011 0.00006 0.00017 1.86191 A34 1.94766 -0.00001 0.00043 -0.00009 0.00034 1.94800 A35 1.91356 0.00002 -0.00028 0.00016 -0.00012 1.91344 A36 1.83866 -0.00000 -0.00003 0.00010 0.00006 1.83872 A37 1.82885 -0.00002 -0.00011 -0.00014 -0.00025 1.82860 A38 1.96877 0.00002 -0.00007 0.00018 0.00011 1.96889 A39 1.96846 -0.00001 0.00006 -0.00020 -0.00014 1.96832 A40 1.93452 0.00000 0.00004 -0.00001 0.00002 1.93454 A41 1.88568 -0.00000 0.00002 -0.00001 0.00001 1.88569 A42 1.92672 -0.00000 -0.00005 -0.00007 -0.00012 1.92660 A43 1.92461 0.00000 0.00001 0.00004 0.00004 1.92465 A44 1.92310 0.00000 0.00002 0.00001 0.00003 1.92313 A45 1.86775 0.00000 -0.00004 0.00005 0.00001 1.86776 A46 1.89345 0.00001 -0.00003 0.00009 0.00006 1.89350 A47 1.93725 -0.00000 0.00005 -0.00005 -0.00000 1.93724 A48 1.91624 -0.00001 -0.00001 0.00000 -0.00001 1.91624 A49 1.96122 -0.00001 0.00005 -0.00017 -0.00012 1.96110 A50 1.90859 0.00000 -0.00007 -0.00002 -0.00009 1.90850 A51 1.84658 0.00001 0.00002 0.00014 0.00016 1.84674 A52 1.89132 0.00001 -0.00003 0.00008 0.00004 1.89136 A53 1.91637 -0.00000 0.00002 0.00006 0.00008 1.91645 A54 1.91630 -0.00001 0.00002 -0.00008 -0.00006 1.91624 A55 1.88401 0.00000 0.00001 -0.00001 0.00000 1.88401 A56 1.89083 -0.00001 -0.00000 -0.00013 -0.00013 1.89070 A57 1.96327 0.00001 -0.00002 0.00008 0.00006 1.96333 A58 1.82118 -0.00001 -0.00006 0.00001 -0.00004 1.82113 A59 1.95096 0.00001 0.00005 0.00000 0.00005 1.95101 A60 1.81795 0.00002 0.00002 0.00009 0.00010 1.81806 A61 2.03230 -0.00000 -0.00003 -0.00002 -0.00005 2.03225 A62 1.83620 -0.00001 -0.00004 -0.00007 -0.00011 1.83609 A63 1.98515 -0.00000 0.00005 -0.00001 0.00005 1.98520 A64 2.16793 0.00002 0.00002 0.00010 0.00012 2.16804 A65 2.05247 0.00001 0.00013 0.00010 0.00023 2.05271 A66 2.01737 -0.00002 -0.00003 -0.00002 -0.00005 2.01732 A67 2.10924 -0.00002 0.00004 -0.00010 -0.00006 2.10918 A68 2.06092 0.00001 0.00002 -0.00004 -0.00003 2.06088 A69 2.01759 0.00001 -0.00029 0.00013 -0.00017 2.01742 A70 2.11118 0.00000 -0.00010 0.00007 -0.00003 2.11114 A71 2.11588 -0.00001 0.00003 -0.00004 -0.00001 2.11586 A72 2.05603 0.00001 0.00006 -0.00005 0.00001 2.05604 A73 1.95223 0.00001 -0.00002 0.00003 0.00001 1.95225 A74 1.97491 0.00001 0.00002 0.00002 0.00005 1.97496 A75 1.77757 -0.00001 -0.00003 0.00004 0.00000 1.77757 A76 1.90399 0.00000 0.00010 -0.00001 0.00009 1.90408 A77 1.94798 0.00000 0.00015 -0.00008 0.00007 1.94805 A78 1.90516 0.00000 0.00013 -0.00008 0.00004 1.90520 A79 1.89020 0.00002 0.00013 0.00000 0.00014 1.89034 D1 -0.24490 0.00001 0.00007 0.00014 0.00021 -0.24469 D2 -3.05248 0.00000 -0.00036 -0.00049 -0.00085 -3.05333 D3 2.97073 -0.00001 0.00015 0.00002 0.00018 2.97090 D4 0.16315 -0.00001 -0.00028 -0.00061 -0.00088 0.16227 D5 0.34563 -0.00001 -0.00022 0.00006 -0.00016 0.34546 D6 3.01188 -0.00001 -0.00090 0.00007 -0.00083 3.01105 D7 -2.87021 0.00000 -0.00030 0.00019 -0.00012 -2.87033 D8 -0.20396 0.00000 -0.00098 0.00020 -0.00078 -0.20474 D9 3.13950 0.00002 0.00056 0.00045 0.00102 3.14052 D10 -0.01823 0.00000 -0.00086 -0.00023 -0.00108 -0.01931 D11 0.07129 0.00000 0.00065 0.00033 0.00098 0.07227 D12 -3.08643 -0.00001 -0.00077 -0.00035 -0.00112 -3.08755 D13 -1.10302 0.00000 -0.00002 0.00006 0.00004 -1.10299 D14 2.96942 0.00001 0.00002 0.00007 0.00009 2.96951 D15 0.81869 -0.00001 -0.00008 0.00002 -0.00006 0.81863 D16 1.03636 0.00000 0.00002 0.00004 0.00006 1.03642 D17 -1.17439 0.00001 0.00007 0.00005 0.00012 -1.17427 D18 2.95807 -0.00001 -0.00003 0.00000 -0.00003 2.95803 D19 3.09412 0.00001 0.00002 0.00015 0.00017 3.09430 D20 0.88338 0.00001 0.00007 0.00016 0.00023 0.88361 D21 -1.26735 -0.00001 -0.00004 0.00011 0.00008 -1.26727 D22 1.10658 0.00002 0.00006 0.00018 0.00024 1.10682 D23 -1.05063 0.00001 0.00007 0.00015 0.00022 -1.05041 D24 -3.08419 0.00002 0.00005 0.00020 0.00025 -3.08394 D25 -1.11835 -0.00001 -0.00015 0.00006 -0.00009 -1.11845 D26 1.03745 -0.00001 -0.00012 0.00000 -0.00012 1.03733 D27 3.08617 -0.00001 -0.00015 -0.00011 -0.00025 3.08592 D28 -0.49480 -0.00001 0.00048 -0.00062 -0.00014 -0.49494 D29 -2.61106 -0.00001 0.00047 -0.00053 -0.00006 -2.61112 D30 1.61004 -0.00000 0.00043 -0.00048 -0.00005 1.60999 D31 0.86654 0.00002 0.00110 -0.00013 0.00097 0.86751 D32 2.88476 0.00000 0.00105 -0.00026 0.00079 2.88555 D33 -1.27570 0.00000 0.00096 -0.00036 0.00060 -1.27510 D34 -1.31023 0.00002 0.00042 0.00007 0.00050 -1.30973 D35 0.70799 0.00000 0.00037 -0.00006 0.00032 0.70831 D36 2.83072 0.00000 0.00028 -0.00015 0.00012 2.83084 D37 2.92347 0.00002 0.00044 0.00009 0.00053 2.92400 D38 -1.34149 0.00000 0.00039 -0.00004 0.00035 -1.34114 D39 0.78123 0.00000 0.00030 -0.00014 0.00016 0.78139 D40 -1.55052 0.00007 0.01255 0.00012 0.01266 -1.53785 D41 0.61237 0.00006 0.01338 -0.00007 0.01330 0.62567 D42 2.67852 0.00005 0.01312 -0.00032 0.01280 2.69131 D43 1.07933 -0.00001 0.00007 -0.00005 0.00001 1.07935 D44 -3.05331 -0.00001 0.00001 -0.00003 -0.00003 -3.05334 D45 -0.99011 -0.00001 -0.00006 -0.00005 -0.00011 -0.99022 D46 -1.02675 0.00001 -0.00002 0.00009 0.00008 -1.02667 D47 1.12379 -0.00000 -0.00007 0.00011 0.00004 1.12383 D48 -3.09619 -0.00000 -0.00014 0.00010 -0.00004 -3.09624 D49 -3.13146 0.00001 0.00003 0.00010 0.00013 -3.13134 D50 -0.98093 0.00001 -0.00003 0.00012 0.00009 -0.98084 D51 1.08227 0.00001 -0.00010 0.00011 0.00001 1.08228 D52 -1.07689 -0.00000 -0.00012 -0.00002 -0.00013 -1.07703 D53 3.04336 0.00001 -0.00019 0.00017 -0.00002 3.04334 D54 1.00794 0.00000 -0.00023 0.00002 -0.00021 1.00773 D55 1.00210 -0.00001 -0.00012 -0.00003 -0.00015 1.00195 D56 -1.16083 0.00001 -0.00019 0.00015 -0.00004 -1.16087 D57 3.08693 -0.00000 -0.00023 0.00000 -0.00023 3.08670 D58 3.11643 -0.00002 -0.00003 -0.00018 -0.00021 3.11622 D59 0.95350 -0.00001 -0.00010 -0.00000 -0.00010 0.95339 D60 -1.08193 -0.00001 -0.00014 -0.00015 -0.00029 -1.08222 D61 1.06767 0.00001 0.00000 -0.00005 -0.00005 1.06762 D62 -3.05642 0.00001 0.00000 -0.00005 -0.00004 -3.05646 D63 -0.84070 -0.00000 0.00002 -0.00013 -0.00010 -0.84081 D64 -1.00518 0.00001 0.00004 0.00001 0.00006 -1.00512 D65 1.15392 0.00001 0.00004 0.00002 0.00006 1.15398 D66 -2.91355 -0.00000 0.00006 -0.00006 -0.00000 -2.91355 D67 -3.10694 0.00001 -0.00007 0.00006 -0.00000 -3.10694 D68 -0.94784 0.00001 -0.00007 0.00007 0.00000 -0.94784 D69 1.26788 -0.00000 -0.00005 -0.00001 -0.00006 1.26782 D70 -2.76688 -0.00001 0.00035 -0.00026 0.00010 -2.76678 D71 0.83892 -0.00001 0.00093 -0.00022 0.00071 0.83963 D72 -0.70156 0.00001 0.00024 -0.00016 0.00008 -0.70148 D73 2.90424 0.00001 0.00082 -0.00013 0.00070 2.90494 D74 1.42522 -0.00001 0.00040 -0.00034 0.00006 1.42528 D75 -1.25216 -0.00001 0.00098 -0.00031 0.00067 -1.25149 D76 -1.11741 -0.00001 -0.00004 -0.00012 -0.00016 -1.11757 D77 0.98324 0.00000 0.00003 0.00006 0.00009 0.98333 D78 3.04188 -0.00000 -0.00012 0.00000 -0.00012 3.04176 D79 3.06446 -0.00001 0.00005 -0.00028 -0.00022 3.06423 D80 -1.11808 -0.00000 0.00013 -0.00010 0.00003 -1.11805 D81 0.94056 -0.00001 -0.00003 -0.00015 -0.00018 0.94038 D82 0.95338 -0.00001 -0.00006 -0.00010 -0.00016 0.95322 D83 3.05402 0.00001 0.00002 0.00008 0.00009 3.05411 D84 -1.17052 0.00000 -0.00014 0.00002 -0.00012 -1.17064 D85 2.95629 0.00002 0.00173 0.00077 0.00251 2.95880 D86 -1.23201 0.00001 0.00168 0.00079 0.00247 -1.22954 D87 0.88506 0.00001 0.00187 0.00068 0.00255 0.88761 D88 -3.13312 0.00001 -0.00022 0.00013 -0.00009 -3.13321 D89 1.08055 0.00000 -0.00005 0.00008 0.00003 1.08058 D90 -1.06717 0.00002 -0.00002 0.00032 0.00030 -1.06686 D91 1.00986 0.00001 -0.00027 0.00007 -0.00019 1.00966 D92 -1.05966 0.00000 -0.00009 0.00002 -0.00008 -1.05973 D93 3.07581 0.00001 -0.00006 0.00026 0.00020 3.07601 D94 -1.01801 -0.00000 -0.00059 -0.00005 -0.00064 -1.01865 D95 -3.08752 -0.00001 -0.00042 -0.00011 -0.00053 -3.08805 D96 1.04795 -0.00000 -0.00039 0.00013 -0.00025 1.04769 D97 -1.02560 0.00000 -0.00001 -0.00020 -0.00021 -1.02581 D98 1.10177 0.00000 0.00004 -0.00006 -0.00001 1.10175 D99 -3.11283 0.00002 0.00048 -0.00002 0.00047 -3.11237 D100 3.11540 0.00001 -0.00034 0.00011 -0.00023 3.11518 D101 -1.05728 0.00001 -0.00029 0.00014 -0.00015 -1.05742 D102 0.97961 0.00001 -0.00035 0.00016 -0.00019 0.97942 D103 -1.07534 -0.00001 -0.00004 0.00001 -0.00003 -1.07538 D104 1.03516 -0.00001 0.00001 0.00004 0.00005 1.03521 D105 3.07205 -0.00001 -0.00005 0.00005 0.00000 3.07205 D106 1.07258 0.00000 -0.00015 0.00001 -0.00014 1.07243 D107 -3.10010 0.00000 -0.00011 0.00004 -0.00007 -3.10017 D108 -1.06321 0.00000 -0.00017 0.00006 -0.00011 -1.06332 D109 3.05590 -0.00002 -0.00197 -0.00020 -0.00217 3.05373 D110 0.92726 -0.00001 -0.00243 -0.00026 -0.00269 0.92457 D111 -1.14061 0.00001 -0.00229 -0.00006 -0.00235 -1.14296 D112 1.10571 0.00000 0.00017 0.00002 0.00019 1.10591 D113 -3.02893 -0.00000 0.00024 -0.00009 0.00015 -3.02878 D114 -0.98391 0.00000 0.00024 -0.00003 0.00022 -0.98369 D115 -0.98161 0.00001 0.00012 0.00002 0.00013 -0.98148 D116 1.16693 -0.00000 0.00018 -0.00009 0.00009 1.16702 D117 -3.07123 0.00001 0.00019 -0.00003 0.00016 -3.07107 D118 -3.03958 -0.00000 0.00015 -0.00007 0.00008 -3.03950 D119 -0.89104 -0.00001 0.00022 -0.00018 0.00003 -0.89100 D120 1.15399 -0.00000 0.00022 -0.00012 0.00010 1.15409 D121 -1.05773 -0.00001 0.00003 -0.00015 -0.00011 -1.05784 D122 1.05894 -0.00001 0.00009 -0.00014 -0.00005 1.05889 D123 -3.13250 -0.00000 0.00009 -0.00008 0.00001 -3.13249 D124 -0.84975 0.00001 -0.00002 0.00022 0.00020 -0.84955 D125 -2.90369 0.00000 -0.00002 0.00015 0.00013 -2.90356 D126 1.21236 -0.00000 -0.00003 0.00006 0.00003 1.21239 D127 -2.97352 0.00001 -0.00004 0.00026 0.00022 -2.97330 D128 1.25573 0.00000 -0.00005 0.00019 0.00014 1.25587 D129 -0.91141 -0.00000 -0.00006 0.00010 0.00005 -0.91136 D130 1.22803 0.00001 0.00000 0.00028 0.00029 1.22832 D131 -0.82590 -0.00000 -0.00000 0.00021 0.00021 -0.82569 D132 -2.99304 -0.00001 -0.00001 0.00013 0.00012 -2.99292 D133 0.51037 -0.00001 0.00004 -0.00025 -0.00021 0.51016 D134 -2.95920 0.00001 0.00049 0.00039 0.00088 -2.95832 D135 2.58488 -0.00000 0.00006 -0.00015 -0.00009 2.58479 D136 -0.88469 0.00001 0.00050 0.00050 0.00100 -0.88369 D137 -1.56787 0.00000 0.00004 -0.00013 -0.00009 -1.56796 D138 1.24574 0.00002 0.00048 0.00051 0.00100 1.24674 D139 -2.33657 0.00001 0.00057 0.00011 0.00068 -2.33588 D140 1.88814 -0.00001 0.00060 -0.00001 0.00059 1.88873 D141 -0.19700 0.00000 0.00061 0.00010 0.00071 -0.19629 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.014053 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-1.458117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.687519 -0.818345 -2.123956 2 6 0 -4.973784 -3.572313 1.407365 3 6 0 -3.795921 -6.706506 0.602442 4 6 0 -5.199285 -2.857132 -0.927801 5 6 0 -6.071337 -4.087988 -1.180026 6 6 0 -5.671207 -5.171710 -0.162404 7 6 0 -4.214370 -5.619241 -0.391031 8 6 0 -3.370214 -4.347822 -0.154776 9 6 0 -3.740410 -3.254193 -1.158928 10 6 0 -2.825360 -2.045746 -1.060806 11 6 0 -5.425659 -2.377170 0.540126 12 7 0 -3.388355 -0.972797 -1.882725 13 7 0 -5.546126 -1.794959 -1.855317 14 7 0 -5.117287 0.296232 -2.718955 15 8 0 -5.782247 -4.705594 1.176863 16 8 0 -3.609994 -3.901817 1.166565 17 8 0 -5.075806 -3.231504 2.720722 18 8 0 -7.426834 -3.708473 -1.084777 19 8 0 -4.008539 -6.183010 -1.671788 20 8 0 -1.562378 -2.364326 -1.573482 21 8 0 -4.810429 -1.242388 0.898189 22 8 0 -4.717381 -7.773770 0.685417 23 1 0 -3.623483 -6.261511 1.580145 24 1 0 -2.854679 -7.121771 0.240240 25 1 0 -5.884960 -4.460974 -2.193820 26 1 0 -6.346366 -6.021426 -0.254672 27 1 0 -2.307452 -4.579157 -0.225383 28 1 0 -3.617859 -3.639100 -2.175666 29 1 0 -2.781005 -1.699511 -0.029026 30 1 0 -6.525420 -2.348433 0.669983 31 1 0 -2.789329 -0.178495 -2.029759 32 1 0 -6.530330 -1.598821 -1.943955 33 1 0 -6.091075 0.435136 -2.912013 34 1 0 -4.481317 1.027785 -2.973382 35 1 0 -7.976021 -4.426650 -1.399646 36 1 0 -4.316501 -5.602193 -2.365851 37 1 0 -0.890348 -2.048650 -0.970963 38 1 0 -5.374508 -7.552972 1.345148 39 1 0 -4.946872 -2.265691 2.687489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487373 0.000000 3 C 6.549704 3.443607 0.000000 4 C 2.418541 2.452618 4.373643 0.000000 5 C 3.673761 2.857470 3.900173 1.529411 0.000000 6 C 4.875152 2.347049 2.541119 2.483106 1.539517 7 C 5.125963 2.828578 1.531089 2.981179 2.532899 8 C 4.250902 2.369206 2.513563 2.482988 2.900814 9 C 2.785974 2.865009 3.876077 1.529508 2.475658 10 C 2.470716 3.610817 5.042922 2.512281 3.836839 11 C 3.173660 1.544235 4.626346 1.560904 2.510523 12 N 1.330367 4.482830 6.262395 2.782457 4.170923 13 N 1.327835 3.759210 5.764295 1.452169 2.447417 14 N 1.334544 5.657981 7.862317 3.627487 4.743406 15 O 5.215797 1.411051 2.877342 2.861166 2.453556 16 O 4.636419 1.423545 2.866894 2.829061 3.405783 17 O 5.426324 1.360686 4.266246 3.669758 4.115882 18 O 4.115407 3.499538 5.001843 2.389853 1.410842 19 O 5.426333 4.150737 2.343368 3.610105 2.980953 20 O 3.529813 4.688536 5.345828 3.726507 4.843194 21 O 3.054223 2.390501 5.565364 2.468369 3.742500 22 O 7.501426 4.270737 1.412454 5.196925 4.347190 23 H 6.669376 3.014125 1.087960 4.512509 4.281907 24 H 6.977242 4.295514 1.090675 5.004863 4.644124 25 H 3.835034 3.819488 4.150371 2.155286 1.096190 26 H 5.772178 3.262591 2.776464 3.432441 2.161042 27 H 4.838698 3.284650 2.725151 3.438235 3.914003 28 H 3.017201 3.831593 4.142291 2.160914 2.685583 29 H 2.966476 3.221629 5.147699 2.827714 4.225626 30 H 3.677655 2.109310 5.142716 2.137832 2.579686 31 H 2.005345 5.301290 7.110319 3.767930 5.174724 32 H 2.009351 4.189135 6.328474 2.094659 2.643902 33 H 2.040152 5.997083 8.283850 3.946063 4.843430 34 H 2.042606 6.371371 8.548423 4.448871 5.649374 35 H 4.935457 4.197931 5.165204 3.224327 1.946984 36 H 4.804307 4.334696 3.209560 3.222212 2.603545 37 H 4.154702 4.965123 5.710830 4.384341 5.571827 38 H 7.606696 4.001261 1.939085 5.219953 4.343752 39 H 5.031110 1.829400 5.039141 3.672035 4.420731 6 7 8 9 10 6 C 0.000000 7 C 1.541081 0.000000 8 C 2.444058 1.544320 0.000000 9 C 2.897915 2.531355 1.530160 0.000000 10 C 4.321761 3.892019 2.533240 1.518976 0.000000 11 C 2.891936 3.584034 2.931077 2.548730 3.071544 12 N 5.079546 4.949434 3.791692 2.419214 1.464150 13 N 3.779424 4.306140 3.760790 2.423826 2.845471 14 N 6.061449 6.420850 5.585205 4.115215 3.672499 15 O 1.422403 2.398183 2.778339 3.425140 4.563456 16 O 2.761771 2.396021 1.415046 2.417508 3.003636 17 O 3.525807 4.015765 3.524727 4.103106 4.557464 18 O 2.464560 3.801610 4.210681 3.715049 4.892729 19 O 2.462810 1.414404 2.465096 2.985445 4.346281 20 O 5.172525 4.361848 3.035663 2.389046 1.399805 21 O 4.159971 4.601545 3.581434 3.069859 2.902334 22 O 2.898155 2.460438 3.775964 4.978218 6.280071 23 H 2.901261 2.155734 2.595438 4.069416 5.038282 24 H 3.449303 2.122465 2.848967 4.207179 5.240192 25 H 2.162750 2.717076 3.239514 2.669534 4.059334 26 H 1.089207 2.173880 3.415906 3.907207 5.371532 27 H 3.416128 2.178428 1.089937 2.163424 2.717412 28 H 3.258582 2.731613 2.155832 1.094042 2.099939 29 H 4.519648 4.189256 2.715976 2.148063 1.089227 30 H 3.064872 4.143053 3.825325 3.452768 4.096058 31 H 6.060069 5.858148 4.608283 3.335090 2.103995 32 H 4.083816 4.892752 4.554613 3.337691 3.834905 33 H 6.258862 6.821499 6.154846 4.712757 4.499626 34 H 6.910222 7.136018 6.170594 4.709195 3.980795 35 H 2.719936 4.073033 4.771727 4.401477 5.684437 36 H 2.622160 1.977532 2.712519 2.702155 4.071235 37 H 5.767485 4.912694 3.478805 3.100245 1.937099 38 H 2.833929 2.845971 4.066934 5.236427 6.528116 39 H 4.134186 4.610872 3.859998 4.150616 4.312644 11 12 13 14 15 11 C 0.000000 12 N 3.463103 0.000000 13 N 2.468123 2.309259 0.000000 14 N 4.226557 2.301939 2.302792 0.000000 15 O 2.440112 5.387538 4.209711 6.374781 0.000000 16 O 2.452267 4.233964 4.161638 5.915473 2.316213 17 O 2.367969 5.398237 4.819232 6.483573 2.248443 18 O 2.901272 4.942667 2.791475 4.903285 2.968827 19 O 4.624415 5.251233 4.653262 6.656310 3.666553 20 O 4.403685 2.316501 4.034087 4.585636 5.554568 21 O 1.339569 3.135037 2.903167 3.942745 3.607753 22 O 5.444819 7.390189 6.548918 8.767816 3.284686 23 H 4.406538 6.325918 5.953910 7.982337 2.691426 24 H 5.404731 6.526996 6.325360 8.300783 3.909710 25 H 3.468091 4.300837 2.708695 4.847277 3.381108 26 H 3.841876 6.073635 4.589714 6.891743 2.024584 27 H 3.893323 4.113510 4.571373 6.154875 3.749197 28 H 3.498019 2.692148 2.687321 4.246209 4.130549 29 H 2.788791 2.081630 3.315169 4.083739 4.415672 30 H 1.107774 4.271987 2.764506 4.523494 2.522982 31 H 4.288207 1.005667 3.200518 2.473813 6.303539 32 H 2.827859 3.204319 1.007464 2.487677 4.466674 33 H 4.502122 3.216583 2.527231 1.002411 6.575818 34 H 4.982995 2.527138 3.217416 1.002178 7.196428 35 H 3.803607 5.762738 3.610793 5.676139 3.395417 36 H 4.480592 4.746175 4.033318 5.962999 3.937401 37 H 4.791697 2.868589 4.745809 5.140132 5.966840 38 H 5.238282 7.593594 6.589927 8.842686 2.881342 39 H 2.202914 4.998740 4.606276 5.985159 2.988806 16 17 18 19 20 16 O 0.000000 17 O 2.239046 0.000000 18 O 4.435559 4.498517 0.000000 19 O 3.663184 5.398573 4.260593 0.000000 20 O 3.750262 5.615724 6.036340 4.536046 0.000000 21 O 2.930125 2.710836 4.106008 5.626504 4.232935 22 O 4.055838 4.990303 5.196283 2.930765 6.657233 23 H 2.395701 3.548394 5.299555 3.275590 5.420476 24 H 3.434630 5.120584 5.857548 2.422502 5.252896 25 H 4.096377 5.130209 2.042941 2.599785 4.844116 26 H 3.741709 4.272114 2.684443 2.738569 6.164428 27 H 2.023098 4.261395 5.263527 2.749204 2.697773 28 H 3.352550 5.125072 3.962719 2.622594 2.492524 29 H 2.639473 3.895411 5.170519 4.930240 2.076625 30 H 3.340555 2.662090 2.396130 5.150006 5.446575 31 H 4.975250 6.092283 5.904252 6.137493 2.547834 32 H 4.848452 5.151747 2.447967 5.239112 5.040217 33 H 6.449784 6.797258 4.721497 7.048047 5.489786 34 H 6.496102 7.135669 5.888551 7.342563 4.688959 35 H 5.091471 5.178518 0.957354 4.347387 6.739304 36 H 3.983514 5.663032 3.860245 0.955988 4.323982 37 H 3.924249 5.704887 6.744895 5.225629 0.956193 38 H 4.059104 4.544944 4.989664 3.583931 7.069142 39 H 2.603337 0.974947 4.739391 5.935415 5.442463 21 22 23 24 25 21 O 0.000000 22 O 6.535509 0.000000 23 H 5.202451 2.069802 0.000000 24 H 6.230971 2.023102 1.768178 0.000000 25 H 4.590689 4.541790 4.753842 4.710318 0.000000 26 H 5.150475 2.570616 3.292155 3.694263 2.531442 27 H 4.319877 4.104006 2.796816 2.642187 4.085005 28 H 4.076155 5.146867 4.580741 4.306744 2.411545 29 H 2.277554 6.415341 4.910300 5.429442 4.684714 30 H 2.053438 5.718699 4.955987 6.036868 3.615852 31 H 3.713434 8.293236 7.122521 7.305221 5.286726 32 H 3.341090 6.952005 6.527612 6.984562 2.944631 33 H 4.355660 9.067230 8.432886 8.804419 4.952794 34 H 4.500117 9.534668 8.637378 8.910027 5.718776 35 H 5.043861 5.115607 5.584841 6.015069 2.237058 36 H 5.468621 3.766522 4.060278 3.352276 1.947316 37 H 4.417106 7.082851 5.632617 5.573345 5.679862 38 H 6.351490 0.956981 2.188420 2.785012 4.727082 39 H 2.065759 5.865142 4.352487 5.826475 5.433824 26 27 28 29 30 26 H 0.000000 27 H 4.288802 0.000000 28 H 4.100054 2.530707 0.000000 29 H 5.607287 2.924922 3.011709 0.000000 30 H 3.791823 4.854798 4.268191 3.863983 0.000000 31 H 7.067057 4.780565 3.561396 2.513263 5.094666 32 H 4.737822 5.446888 3.563554 4.211239 2.719305 33 H 6.986689 6.832050 4.822696 4.881075 4.557149 34 H 7.782105 6.611730 4.812663 4.358719 5.371342 35 H 2.551480 5.790926 4.496223 6.025287 3.272093 36 H 2.958578 3.108775 2.092368 4.800981 4.968155 37 H 6.787058 2.994585 3.379373 2.140963 5.876786 38 H 2.418587 4.551590 5.549805 6.548100 5.372864 39 H 4.971965 4.561084 5.225209 3.520085 2.563004 31 32 33 34 35 31 H 0.000000 32 H 4.002472 0.000000 33 H 3.472239 2.295007 0.000000 34 H 2.282183 3.486722 1.716485 0.000000 35 H 6.733918 3.222253 5.429294 6.666368 0.000000 36 H 5.644618 4.594129 6.316386 6.659794 3.963274 37 H 2.867866 5.740945 6.081482 5.135093 7.486349 38 H 8.512112 6.899713 9.080019 9.647635 4.906695 39 H 5.591405 4.939871 6.321241 6.565758 5.527220 36 37 38 39 36 H 0.000000 37 H 5.129513 0.000000 38 H 4.323937 7.467906 0.000000 39 H 6.088173 5.466879 5.471754 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119847 0.081231 0.597535 2 6 0 0.820977 0.922394 -1.377019 3 6 0 3.293432 -1.077286 -0.055401 4 6 0 -0.744833 0.519004 0.467121 5 6 0 0.340011 0.985601 1.438974 6 6 0 1.709257 0.722528 0.786232 7 6 0 1.931733 -0.788720 0.582360 8 6 0 0.805265 -1.226353 -0.379135 9 6 0 -0.569696 -0.984451 0.247248 10 6 0 -1.697978 -1.545521 -0.600966 11 6 0 -0.587227 1.305292 -0.872033 12 7 0 -2.968957 -1.070760 -0.050559 13 7 0 -2.062155 0.757768 1.029660 14 7 0 -4.347802 0.515600 0.888150 15 8 0 1.820874 1.357676 -0.481584 16 8 0 0.936730 -0.482461 -1.575670 17 8 0 1.036457 1.514757 -2.582896 18 8 0 0.120204 2.345826 1.742200 19 8 0 1.926441 -1.512554 1.797503 20 8 0 -1.693344 -2.943601 -0.531653 21 8 0 -1.525100 1.090085 -1.803980 22 8 0 4.364676 -0.422030 0.591207 23 1 0 3.262217 -0.825692 -1.113410 24 1 0 3.467603 -2.149693 0.040406 25 1 0 0.267179 0.406235 2.366693 26 1 0 2.495483 1.138751 1.414705 27 1 0 0.918585 -2.277739 -0.643161 28 1 0 -0.628546 -1.508375 1.205876 29 1 0 -1.608827 -1.178698 -1.622685 30 1 0 -0.489094 2.367997 -0.575062 31 1 0 -3.794282 -1.506149 -0.425582 32 1 0 -2.211602 1.677548 1.412616 33 1 0 -4.486938 1.379896 1.376477 34 1 0 -5.160705 -0.001859 0.612857 35 1 0 0.689368 2.600730 2.468563 36 1 0 1.139851 -1.333686 2.310529 37 1 0 -1.788059 -3.301830 -1.413133 38 1 0 4.467693 0.444725 0.198859 39 1 0 0.130401 1.585674 -2.935822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4925773 0.2582198 0.2448437 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.3288204255 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.2895726244 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53612 LenP2D= 111446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.18D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000021 -0.000045 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= 17294403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 2393 2119. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2397 2383. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57385038 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53612 LenP2D= 111446. 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 0.000075544 0.000038321 -0.000030136 2 6 0.000043856 0.000042356 0.000061497 3 6 -0.000014776 0.000030103 -0.000010489 4 6 0.000009853 -0.000019794 -0.000043389 5 6 -0.000009382 0.000029744 -0.000034132 6 6 0.000025030 -0.000011850 0.000099427 7 6 -0.000022895 -0.000039934 -0.000008999 8 6 0.000011592 0.000034417 0.000057428 9 6 -0.000009437 -0.000008619 0.000006128 10 6 0.000022854 -0.000002425 -0.000018289 11 6 -0.000003638 -0.000002465 0.000019283 12 7 -0.000060799 0.000012694 0.000042021 13 7 -0.000034225 -0.000020820 0.000035615 14 7 -0.000000656 -0.000024880 -0.000003729 15 8 -0.000007904 -0.000032063 -0.000060675 16 8 -0.000024217 -0.000009289 -0.000044273 17 8 -0.000012504 -0.000003787 -0.000034441 18 8 0.000014609 0.000002460 -0.000002176 19 8 0.000012470 0.000003812 -0.000010257 20 8 0.000001731 0.000010202 0.000008719 21 8 -0.000006965 -0.000006335 -0.000006349 22 8 0.000009223 -0.000009984 0.000003236 23 1 0.000002795 0.000000562 0.000002606 24 1 -0.000008368 -0.000009447 0.000008590 25 1 0.000004906 0.000000283 -0.000002893 26 1 -0.000008268 -0.000000944 -0.000006162 27 1 -0.000000186 -0.000000235 -0.000004519 28 1 -0.000001680 -0.000002651 0.000001716 29 1 -0.000014075 -0.000001683 -0.000001067 30 1 -0.000004847 0.000001119 -0.000011649 31 1 0.000009501 -0.000009705 -0.000018385 32 1 0.000000989 0.000003851 -0.000014281 33 1 0.000000921 0.000001303 0.000004379 34 1 0.000005009 0.000000598 0.000008020 35 1 0.000003117 -0.000004966 0.000009182 36 1 -0.000007795 -0.000002044 0.000004452 37 1 -0.000006510 -0.000003754 -0.000003501 38 1 -0.000004366 0.000015042 -0.000006378 39 1 0.000009493 0.000000809 0.000003869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099427 RMS 0.000022918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046523 RMS 0.000008572 Search for a local minimum. Step number 37 out of a maximum of 234 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 27 29 31 32 33 34 35 36 37 DE= -1.65D-06 DEPred=-1.46D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.7838D+00 7.0905D-02 Trust test= 1.13D+00 RLast= 2.36D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00203 0.00374 0.00388 0.00548 Eigenvalues --- 0.00799 0.00838 0.00874 0.00998 0.01277 Eigenvalues --- 0.01318 0.01624 0.01707 0.01969 0.02124 Eigenvalues --- 0.02640 0.03002 0.03191 0.03440 0.03643 Eigenvalues --- 0.04332 0.04383 0.04689 0.04856 0.05033 Eigenvalues --- 0.05086 0.05141 0.05335 0.05552 0.05899 Eigenvalues --- 0.05954 0.06051 0.06123 0.06220 0.06364 Eigenvalues --- 0.06620 0.06670 0.06915 0.07124 0.07461 Eigenvalues --- 0.07592 0.07775 0.08529 0.08785 0.09227 Eigenvalues --- 0.10138 0.10484 0.11101 0.11571 0.12181 Eigenvalues --- 0.12754 0.12981 0.13582 0.14033 0.14183 Eigenvalues --- 0.15174 0.15536 0.15843 0.15963 0.16076 Eigenvalues --- 0.16282 0.16428 0.17039 0.17655 0.18571 Eigenvalues --- 0.19125 0.21144 0.22796 0.23092 0.24015 Eigenvalues --- 0.25088 0.25512 0.26061 0.26435 0.27147 Eigenvalues --- 0.28497 0.29150 0.30528 0.30928 0.32120 Eigenvalues --- 0.33098 0.34501 0.35270 0.36375 0.37093 Eigenvalues --- 0.37158 0.37182 0.37234 0.37274 0.37305 Eigenvalues --- 0.37370 0.37459 0.37963 0.39404 0.40106 Eigenvalues --- 0.41426 0.44193 0.45143 0.47260 0.47696 Eigenvalues --- 0.47972 0.48065 0.49745 0.52728 0.55062 Eigenvalues --- 0.55482 0.55597 0.55811 0.56227 0.59907 Eigenvalues --- 0.66362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.65848384D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21733 -0.14917 -0.26431 0.22869 -0.03888 RFO-DIIS coefs: 0.00192 0.02075 -0.00262 -0.01372 0.00000 Iteration 1 RMS(Cart)= 0.00065262 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51403 -0.00005 -0.00007 -0.00003 -0.00010 2.51392 R2 2.50924 0.00004 0.00003 0.00002 0.00005 2.50930 R3 2.52192 -0.00002 0.00001 -0.00000 0.00001 2.52193 R4 2.91818 -0.00000 -0.00002 -0.00001 -0.00003 2.91815 R5 2.66650 0.00003 0.00009 0.00005 0.00013 2.66664 R6 2.69011 -0.00002 -0.00005 -0.00003 -0.00008 2.69003 R7 2.57132 -0.00003 -0.00005 -0.00003 -0.00008 2.57125 R8 2.89334 -0.00003 -0.00000 -0.00002 -0.00002 2.89332 R9 2.66915 -0.00001 0.00000 -0.00005 -0.00005 2.66910 R10 2.05595 0.00000 0.00002 0.00001 0.00003 2.05597 R11 2.06108 -0.00001 -0.00002 -0.00003 -0.00005 2.06103 R12 2.89017 -0.00001 -0.00005 -0.00003 -0.00008 2.89009 R13 2.89035 -0.00001 -0.00000 -0.00002 -0.00002 2.89033 R14 2.94968 0.00001 0.00012 0.00002 0.00014 2.94982 R15 2.74420 -0.00000 -0.00005 0.00001 -0.00004 2.74416 R16 2.90926 0.00003 0.00015 0.00002 0.00017 2.90944 R17 2.66610 -0.00002 -0.00001 -0.00003 -0.00004 2.66606 R18 2.07150 0.00000 -0.00001 0.00002 0.00001 2.07151 R19 2.91222 -0.00002 -0.00006 -0.00000 -0.00006 2.91216 R20 2.68795 -0.00005 -0.00010 -0.00007 -0.00016 2.68779 R21 2.05830 0.00001 0.00002 0.00001 0.00003 2.05833 R22 2.91834 0.00002 0.00013 0.00001 0.00014 2.91848 R23 2.67284 0.00001 -0.00001 0.00001 0.00000 2.67284 R24 2.89158 0.00000 -0.00000 -0.00000 -0.00000 2.89158 R25 2.67405 -0.00003 -0.00006 -0.00003 -0.00009 2.67396 R26 2.05968 0.00000 -0.00000 -0.00000 -0.00000 2.05968 R27 2.87045 0.00000 -0.00001 0.00003 0.00002 2.87047 R28 2.06744 -0.00000 -0.00001 0.00000 -0.00001 2.06743 R29 2.76684 -0.00001 0.00001 -0.00004 -0.00003 2.76681 R30 2.64525 -0.00001 -0.00006 0.00000 -0.00006 2.64519 R31 2.05834 -0.00000 -0.00003 0.00002 -0.00001 2.05833 R32 2.53142 -0.00001 -0.00001 -0.00000 -0.00001 2.53141 R33 2.09339 0.00000 0.00001 -0.00000 0.00000 2.09339 R34 1.90044 0.00000 -0.00002 0.00001 -0.00001 1.90043 R35 1.90383 0.00000 0.00001 -0.00001 -0.00001 1.90382 R36 1.89428 -0.00000 -0.00001 0.00000 -0.00001 1.89428 R37 1.89384 0.00000 -0.00002 0.00001 -0.00000 1.89384 R38 1.84238 0.00000 0.00003 -0.00001 0.00002 1.84240 R39 1.80914 -0.00000 -0.00000 0.00000 0.00000 1.80914 R40 1.80656 -0.00000 -0.00000 0.00000 0.00000 1.80656 R41 1.80694 -0.00001 -0.00003 0.00001 -0.00002 1.80692 R42 1.80843 0.00000 0.00005 -0.00001 0.00004 1.80847 A1 2.10526 0.00000 -0.00005 0.00000 -0.00005 2.10522 A2 2.08551 0.00000 0.00003 0.00003 0.00006 2.08557 A3 2.09005 -0.00000 0.00003 -0.00003 -0.00001 2.09004 A4 1.94141 -0.00001 -0.00004 -0.00006 -0.00010 1.94131 A5 1.94387 0.00000 -0.00002 0.00004 0.00002 1.94389 A6 1.90316 0.00000 0.00005 0.00002 0.00006 1.90322 A7 1.91279 -0.00001 -0.00000 -0.00003 -0.00003 1.91276 A8 1.89218 0.00000 -0.00003 0.00002 -0.00000 1.89217 A9 1.86824 0.00001 0.00004 0.00001 0.00006 1.86830 A10 1.97839 -0.00001 0.00026 -0.00003 0.00024 1.97862 A11 1.91343 -0.00000 0.00002 0.00002 0.00003 1.91347 A12 1.86581 0.00002 -0.00007 0.00014 0.00007 1.86588 A13 1.93871 0.00001 -0.00012 0.00008 -0.00004 1.93867 A14 1.87006 -0.00001 -0.00012 -0.00019 -0.00030 1.86976 A15 1.89377 -0.00000 0.00001 -0.00002 -0.00001 1.89376 A16 1.88600 0.00000 -0.00002 0.00002 -0.00001 1.88599 A17 1.89638 -0.00000 -0.00005 -0.00000 -0.00005 1.89633 A18 1.92531 0.00000 0.00008 0.00001 0.00009 1.92540 A19 1.93935 -0.00000 0.00002 -0.00000 0.00002 1.93937 A20 1.89777 0.00000 0.00007 -0.00001 0.00006 1.89783 A21 1.91890 -0.00000 -0.00008 -0.00001 -0.00010 1.91880 A22 1.88527 0.00000 -0.00002 -0.00000 -0.00002 1.88525 A23 1.89674 -0.00000 0.00001 -0.00000 0.00001 1.89674 A24 1.90648 0.00000 0.00002 0.00001 0.00002 1.90650 A25 1.97626 -0.00001 -0.00008 -0.00002 -0.00009 1.97616 A26 1.90457 0.00000 0.00006 -0.00002 0.00004 1.90460 A27 1.89370 0.00001 0.00002 0.00003 0.00005 1.89375 A28 1.93057 -0.00001 0.00006 -0.00006 -0.00000 1.93056 A29 1.95131 0.00000 0.00003 0.00003 0.00006 1.95137 A30 1.90928 -0.00000 -0.00024 0.00001 -0.00023 1.90905 A31 1.88456 0.00001 0.00000 0.00003 0.00003 1.88460 A32 1.92502 0.00000 0.00008 0.00000 0.00008 1.92510 A33 1.86191 -0.00000 0.00007 -0.00000 0.00007 1.86197 A34 1.94800 -0.00001 0.00004 -0.00008 -0.00004 1.94796 A35 1.91344 0.00000 -0.00004 -0.00005 -0.00009 1.91335 A36 1.83872 0.00001 0.00008 0.00007 0.00015 1.83887 A37 1.82860 -0.00000 -0.00007 -0.00001 -0.00008 1.82852 A38 1.96889 0.00000 0.00000 0.00002 0.00002 1.96891 A39 1.96832 -0.00000 -0.00001 0.00004 0.00002 1.96834 A40 1.93454 -0.00000 0.00001 0.00001 0.00002 1.93456 A41 1.88569 -0.00000 0.00000 0.00000 0.00000 1.88569 A42 1.92660 0.00000 -0.00005 0.00001 -0.00004 1.92656 A43 1.92465 0.00000 -0.00001 0.00000 -0.00000 1.92465 A44 1.92313 -0.00000 0.00001 -0.00004 -0.00003 1.92310 A45 1.86776 0.00000 0.00003 0.00001 0.00005 1.86780 A46 1.89350 0.00000 0.00002 -0.00002 0.00000 1.89351 A47 1.93724 -0.00000 -0.00004 -0.00002 -0.00006 1.93718 A48 1.91624 -0.00000 -0.00002 0.00004 0.00002 1.91625 A49 1.96110 -0.00001 -0.00005 -0.00002 -0.00007 1.96103 A50 1.90850 0.00000 0.00000 0.00001 0.00001 1.90851 A51 1.84674 0.00001 0.00009 0.00001 0.00010 1.84683 A52 1.89136 0.00000 -0.00004 0.00005 0.00001 1.89137 A53 1.91645 0.00000 0.00009 0.00005 0.00014 1.91658 A54 1.91624 -0.00001 -0.00011 0.00000 -0.00011 1.91613 A55 1.88401 -0.00000 0.00004 -0.00006 -0.00003 1.88398 A56 1.89070 -0.00001 -0.00004 -0.00004 -0.00007 1.89062 A57 1.96333 0.00000 0.00006 -0.00000 0.00006 1.96339 A58 1.82113 -0.00000 0.00003 0.00001 0.00004 1.82117 A59 1.95101 -0.00000 -0.00000 -0.00002 -0.00002 1.95098 A60 1.81806 0.00001 0.00007 -0.00001 0.00006 1.81812 A61 2.03225 -0.00000 0.00000 -0.00001 -0.00001 2.03224 A62 1.83609 -0.00000 -0.00010 -0.00000 -0.00010 1.83600 A63 1.98520 0.00000 -0.00000 0.00004 0.00003 1.98523 A64 2.16804 0.00001 0.00002 0.00005 0.00007 2.16811 A65 2.05271 -0.00000 0.00005 0.00008 0.00014 2.05284 A66 2.01732 -0.00001 -0.00004 0.00005 0.00001 2.01733 A67 2.10918 -0.00001 0.00004 -0.00002 0.00002 2.10919 A68 2.06088 -0.00000 0.00006 -0.00004 0.00002 2.06090 A69 2.01742 0.00002 0.00002 0.00008 0.00010 2.01752 A70 2.11114 0.00000 -0.00002 0.00001 -0.00001 2.11114 A71 2.11586 -0.00001 -0.00001 -0.00001 -0.00003 2.11584 A72 2.05604 0.00000 0.00002 -0.00001 0.00001 2.05605 A73 1.95225 0.00001 -0.00000 0.00002 0.00002 1.95227 A74 1.97496 0.00001 0.00005 0.00002 0.00007 1.97503 A75 1.77757 0.00001 0.00001 0.00001 0.00002 1.77759 A76 1.90408 -0.00001 0.00002 -0.00002 0.00001 1.90409 A77 1.94805 -0.00001 0.00000 -0.00003 -0.00003 1.94803 A78 1.90520 -0.00000 0.00004 -0.00003 0.00002 1.90521 A79 1.89034 -0.00002 0.00007 -0.00027 -0.00020 1.89014 D1 -0.24469 0.00000 -0.00020 0.00031 0.00011 -0.24458 D2 -3.05333 -0.00000 -0.00030 -0.00036 -0.00066 -3.05399 D3 2.97090 -0.00000 -0.00026 0.00030 0.00004 2.97095 D4 0.16227 -0.00001 -0.00036 -0.00037 -0.00073 0.16154 D5 0.34546 -0.00000 -0.00007 -0.00008 -0.00015 0.34531 D6 3.01105 -0.00000 0.00019 -0.00001 0.00018 3.01123 D7 -2.87033 0.00000 -0.00001 -0.00006 -0.00008 -2.87040 D8 -0.20474 0.00001 0.00024 0.00001 0.00026 -0.20448 D9 3.14052 0.00001 0.00045 0.00020 0.00065 3.14117 D10 -0.01931 -0.00000 -0.00024 -0.00070 -0.00093 -0.02024 D11 0.07227 0.00000 0.00040 0.00018 0.00059 0.07286 D12 -3.08755 -0.00001 -0.00029 -0.00071 -0.00100 -3.08855 D13 -1.10299 0.00000 -0.00003 -0.00003 -0.00006 -1.10304 D14 2.96951 0.00001 -0.00005 -0.00001 -0.00006 2.96945 D15 0.81863 0.00000 -0.00009 -0.00003 -0.00013 0.81850 D16 1.03642 -0.00001 -0.00007 -0.00008 -0.00016 1.03627 D17 -1.17427 -0.00001 -0.00009 -0.00006 -0.00016 -1.17443 D18 2.95803 -0.00001 -0.00014 -0.00009 -0.00022 2.95781 D19 3.09430 -0.00000 -0.00000 -0.00003 -0.00003 3.09427 D20 0.88361 0.00000 -0.00002 -0.00001 -0.00003 0.88357 D21 -1.26727 -0.00000 -0.00006 -0.00004 -0.00010 -1.26737 D22 1.10682 0.00000 -0.00000 0.00001 0.00001 1.10683 D23 -1.05041 0.00001 0.00005 0.00002 0.00008 -1.05033 D24 -3.08394 0.00000 0.00001 0.00001 0.00003 -3.08391 D25 -1.11845 0.00000 -0.00004 0.00007 0.00003 -1.11842 D26 1.03733 -0.00001 -0.00011 0.00001 -0.00010 1.03723 D27 3.08592 -0.00000 -0.00011 0.00002 -0.00009 3.08583 D28 -0.49494 -0.00001 -0.00001 -0.00008 -0.00008 -0.49502 D29 -2.61112 -0.00001 0.00003 -0.00003 0.00000 -2.61112 D30 1.60999 -0.00000 0.00002 -0.00001 0.00001 1.61000 D31 0.86751 0.00000 -0.00119 -0.00008 -0.00127 0.86624 D32 2.88555 -0.00001 -0.00128 -0.00017 -0.00145 2.88411 D33 -1.27510 -0.00000 -0.00127 -0.00011 -0.00138 -1.27648 D34 -1.30973 0.00001 -0.00124 -0.00018 -0.00142 -1.31116 D35 0.70831 -0.00000 -0.00133 -0.00027 -0.00159 0.70672 D36 2.83084 0.00000 -0.00132 -0.00021 -0.00152 2.82932 D37 2.92400 -0.00000 -0.00123 -0.00024 -0.00147 2.92254 D38 -1.34114 -0.00001 -0.00132 -0.00032 -0.00164 -1.34278 D39 0.78139 -0.00000 -0.00131 -0.00026 -0.00157 0.77983 D40 -1.53785 0.00001 0.00493 -0.00029 0.00465 -1.53321 D41 0.62567 0.00001 0.00506 -0.00022 0.00484 0.63051 D42 2.69131 0.00000 0.00494 -0.00032 0.00462 2.69593 D43 1.07935 0.00000 -0.00001 0.00005 0.00003 1.07938 D44 -3.05334 -0.00001 -0.00012 0.00003 -0.00009 -3.05343 D45 -0.99022 -0.00000 -0.00008 0.00007 -0.00001 -0.99023 D46 -1.02667 0.00001 0.00001 0.00004 0.00005 -1.02662 D47 1.12383 -0.00000 -0.00009 0.00002 -0.00008 1.12375 D48 -3.09624 0.00000 -0.00005 0.00006 0.00001 -3.09623 D49 -3.13134 0.00001 0.00010 0.00005 0.00015 -3.13119 D50 -0.98084 -0.00000 -0.00000 0.00003 0.00003 -0.98081 D51 1.08228 0.00000 0.00004 0.00007 0.00011 1.08239 D52 -1.07703 -0.00000 -0.00005 0.00003 -0.00003 -1.07705 D53 3.04334 0.00001 0.00003 0.00007 0.00010 3.04344 D54 1.00773 0.00000 -0.00005 0.00005 0.00000 1.00773 D55 1.00195 -0.00000 -0.00012 0.00003 -0.00009 1.00186 D56 -1.16087 0.00000 -0.00004 0.00008 0.00004 -1.16083 D57 3.08670 -0.00000 -0.00012 0.00006 -0.00006 3.08664 D58 3.11622 -0.00001 -0.00017 0.00001 -0.00016 3.11606 D59 0.95339 -0.00000 -0.00009 0.00006 -0.00003 0.95336 D60 -1.08222 -0.00001 -0.00017 0.00004 -0.00013 -1.08235 D61 1.06762 0.00001 0.00007 0.00004 0.00011 1.06773 D62 -3.05646 0.00000 0.00009 0.00002 0.00010 -3.05636 D63 -0.84081 -0.00000 0.00001 0.00006 0.00006 -0.84075 D64 -1.00512 0.00001 0.00012 0.00003 0.00014 -1.00498 D65 1.15398 0.00000 0.00014 -0.00000 0.00014 1.15411 D66 -2.91355 -0.00000 0.00006 0.00004 0.00010 -2.91346 D67 -3.10694 0.00001 0.00007 0.00005 0.00012 -3.10682 D68 -0.94784 0.00000 0.00010 0.00002 0.00012 -0.94772 D69 1.26782 -0.00000 0.00001 0.00006 0.00008 1.26789 D70 -2.76678 -0.00001 0.00012 -0.00013 -0.00000 -2.76679 D71 0.83963 -0.00001 -0.00014 -0.00017 -0.00031 0.83932 D72 -0.70148 0.00000 0.00018 -0.00011 0.00007 -0.70141 D73 2.90494 0.00000 -0.00008 -0.00015 -0.00023 2.90470 D74 1.42528 -0.00000 0.00019 -0.00012 0.00007 1.42535 D75 -1.25149 -0.00000 -0.00007 -0.00017 -0.00023 -1.25172 D76 -1.11757 -0.00001 -0.00003 -0.00006 -0.00010 -1.11766 D77 0.98333 -0.00000 0.00003 -0.00005 -0.00002 0.98331 D78 3.04176 -0.00000 -0.00001 -0.00003 -0.00004 3.04172 D79 3.06423 0.00000 0.00002 -0.00005 -0.00003 3.06420 D80 -1.11805 0.00000 0.00009 -0.00004 0.00005 -1.11800 D81 0.94038 0.00000 0.00004 -0.00002 0.00002 0.94040 D82 0.95322 -0.00000 0.00001 -0.00007 -0.00006 0.95315 D83 3.05411 0.00000 0.00007 -0.00005 0.00002 3.05413 D84 -1.17064 0.00000 0.00003 -0.00004 -0.00001 -1.17065 D85 2.95880 0.00001 0.00028 0.00076 0.00104 2.95983 D86 -1.22954 0.00001 0.00021 0.00074 0.00096 -1.22858 D87 0.88761 0.00001 0.00025 0.00073 0.00098 0.88859 D88 -3.13321 0.00000 -0.00010 -0.00005 -0.00015 -3.13336 D89 1.08058 0.00000 -0.00003 0.00006 0.00002 1.08060 D90 -1.06686 0.00000 0.00003 0.00000 0.00004 -1.06683 D91 1.00966 -0.00000 -0.00018 -0.00006 -0.00024 1.00942 D92 -1.05973 0.00000 -0.00011 0.00004 -0.00007 -1.05980 D93 3.07601 0.00000 -0.00005 -0.00001 -0.00006 3.07595 D94 -1.01865 -0.00001 -0.00031 -0.00008 -0.00039 -1.01904 D95 -3.08805 -0.00000 -0.00024 0.00002 -0.00022 -3.08826 D96 1.04769 -0.00000 -0.00018 -0.00003 -0.00020 1.04749 D97 -1.02581 0.00001 -0.00000 0.00001 0.00001 -1.02580 D98 1.10175 -0.00000 0.00010 -0.00003 0.00007 1.10182 D99 -3.11237 0.00001 0.00023 -0.00001 0.00022 -3.11215 D100 3.11518 0.00001 0.00004 0.00008 0.00012 3.11529 D101 -1.05742 0.00001 0.00004 0.00009 0.00013 -1.05730 D102 0.97942 0.00001 0.00005 0.00011 0.00016 0.97958 D103 -1.07538 -0.00001 0.00003 -0.00004 -0.00002 -1.07539 D104 1.03521 -0.00001 0.00003 -0.00003 -0.00000 1.03521 D105 3.07205 -0.00001 0.00004 -0.00001 0.00003 3.07208 D106 1.07243 -0.00000 -0.00003 -0.00000 -0.00003 1.07240 D107 -3.10017 -0.00000 -0.00003 0.00001 -0.00002 -3.10018 D108 -1.06332 -0.00000 -0.00002 0.00004 0.00002 -1.06331 D109 3.05373 -0.00001 -0.00077 -0.00028 -0.00105 3.05268 D110 0.92457 -0.00000 -0.00087 -0.00025 -0.00112 0.92345 D111 -1.14296 -0.00000 -0.00077 -0.00028 -0.00105 -1.14401 D112 1.10591 -0.00000 0.00004 -0.00003 0.00001 1.10592 D113 -3.02878 -0.00001 -0.00003 -0.00008 -0.00011 -3.02889 D114 -0.98369 -0.00000 0.00005 -0.00008 -0.00002 -0.98371 D115 -0.98148 0.00000 0.00003 -0.00004 -0.00001 -0.98149 D116 1.16702 -0.00000 -0.00003 -0.00009 -0.00013 1.16689 D117 -3.07107 0.00000 0.00005 -0.00009 -0.00004 -3.07111 D118 -3.03950 -0.00000 -0.00001 -0.00004 -0.00005 -3.03955 D119 -0.89100 -0.00001 -0.00008 -0.00009 -0.00016 -0.89117 D120 1.15409 -0.00000 0.00001 -0.00008 -0.00008 1.15401 D121 -1.05784 0.00000 0.00004 -0.00003 0.00001 -1.05783 D122 1.05889 -0.00000 0.00006 -0.00001 0.00004 1.05893 D123 -3.13249 -0.00000 0.00009 -0.00005 0.00004 -3.13245 D124 -0.84955 0.00001 -0.00010 0.00013 0.00003 -0.84952 D125 -2.90356 0.00000 -0.00017 0.00015 -0.00002 -2.90358 D126 1.21239 -0.00000 -0.00023 0.00011 -0.00011 1.21228 D127 -2.97330 0.00001 -0.00006 0.00018 0.00012 -2.97319 D128 1.25587 0.00000 -0.00013 0.00020 0.00007 1.25594 D129 -0.91136 0.00000 -0.00019 0.00017 -0.00003 -0.91139 D130 1.22832 0.00000 -0.00009 0.00017 0.00007 1.22840 D131 -0.82569 0.00000 -0.00016 0.00019 0.00002 -0.82566 D132 -2.99292 -0.00000 -0.00022 0.00016 -0.00007 -2.99299 D133 0.51016 -0.00001 0.00029 -0.00032 -0.00002 0.51014 D134 -2.95832 0.00000 0.00041 0.00035 0.00075 -2.95756 D135 2.58479 0.00000 0.00040 -0.00027 0.00013 2.58492 D136 -0.88369 0.00001 0.00051 0.00040 0.00091 -0.88279 D137 -1.56796 0.00000 0.00047 -0.00033 0.00014 -1.56782 D138 1.24674 0.00001 0.00058 0.00034 0.00092 1.24766 D139 -2.33588 0.00000 0.00057 0.00006 0.00064 -2.33525 D140 1.88873 -0.00000 0.00055 0.00001 0.00056 1.88929 D141 -0.19629 0.00000 0.00054 0.00010 0.00064 -0.19566 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006758 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.235003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.687525 -0.818314 -2.123911 2 6 0 -4.973666 -3.572439 1.407256 3 6 0 -3.795685 -6.706452 0.602540 4 6 0 -5.199217 -2.857281 -0.928002 5 6 0 -6.071159 -4.088158 -1.180256 6 6 0 -5.670982 -5.171883 -0.162516 7 6 0 -4.214173 -5.619403 -0.391136 8 6 0 -3.370084 -4.347844 -0.154894 9 6 0 -3.740321 -3.254260 -1.159079 10 6 0 -2.825390 -2.045724 -1.060769 11 6 0 -5.425722 -2.377393 0.540008 12 7 0 -3.388433 -0.972732 -1.882571 13 7 0 -5.546103 -1.795013 -1.855359 14 7 0 -5.117347 0.296286 -2.718840 15 8 0 -5.782075 -4.705830 1.176677 16 8 0 -3.609908 -3.901835 1.166385 17 8 0 -5.075730 -3.231718 2.720589 18 8 0 -7.426663 -3.708771 -1.084940 19 8 0 -4.008317 -6.183203 -1.671874 20 8 0 -1.562300 -2.363954 -1.573316 21 8 0 -4.810702 -1.242518 0.898114 22 8 0 -4.717726 -7.773046 0.687195 23 1 0 -3.621812 -6.261062 1.579824 24 1 0 -2.855245 -7.122861 0.239648 25 1 0 -5.884744 -4.461141 -2.194047 26 1 0 -6.346234 -6.021527 -0.254950 27 1 0 -2.307316 -4.579127 -0.225525 28 1 0 -3.617697 -3.639156 -2.175809 29 1 0 -2.781305 -1.699608 -0.028941 30 1 0 -6.525507 -2.348848 0.669724 31 1 0 -2.789224 -0.178652 -2.030041 32 1 0 -6.530308 -1.599005 -1.944219 33 1 0 -6.091196 0.435358 -2.911456 34 1 0 -4.481511 1.028244 -2.972422 35 1 0 -7.975844 -4.427326 -1.398956 36 1 0 -4.317180 -5.602816 -2.365899 37 1 0 -0.890426 -2.048718 -0.970409 38 1 0 -5.376317 -7.549396 1.344532 39 1 0 -4.946879 -2.265883 2.687429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487340 0.000000 3 C 6.549740 3.443435 0.000000 4 C 2.418557 2.452703 4.373623 0.000000 5 C 3.673801 2.857564 3.900206 1.529370 0.000000 6 C 4.875226 2.347052 2.541053 2.483126 1.539609 7 C 5.126113 2.828622 1.531078 2.981250 2.532947 8 C 4.250913 2.369185 2.513538 2.482982 2.900794 9 C 2.786024 2.865040 3.876080 1.529498 2.475609 10 C 2.470699 3.610691 5.042861 2.512231 3.836773 11 C 3.173661 1.544218 4.626196 1.560978 2.510501 12 N 1.330312 4.482678 6.262362 2.782385 4.170869 13 N 1.327863 3.759199 5.764327 1.452148 2.447440 14 N 1.334548 5.657945 7.862359 3.627504 4.743453 15 O 5.215813 1.411123 2.877128 2.861212 2.453614 16 O 4.636314 1.423501 2.866760 2.829037 3.405759 17 O 5.426270 1.360644 4.265961 3.669833 4.115940 18 O 4.115469 3.499546 5.001768 2.389808 1.410819 19 O 5.426573 4.150787 2.343494 3.610172 2.980976 20 O 3.529757 4.688460 5.345994 3.726522 4.843262 21 O 3.054138 2.390463 5.565268 2.468422 3.742465 22 O 7.501435 4.269554 1.412427 5.196676 4.347131 23 H 6.669101 3.014297 1.087974 4.512551 4.282388 24 H 6.977892 4.296105 1.090648 5.005276 4.644099 25 H 3.835160 3.819586 4.150480 2.155269 1.096193 26 H 5.772154 3.262653 2.776638 3.432360 2.160965 27 H 4.838696 3.284633 2.725151 3.438214 3.913959 28 H 3.017345 3.831639 4.142368 2.160915 2.685555 29 H 2.966353 3.221274 5.147448 2.827510 4.225380 30 H 3.677650 2.109345 5.142485 2.137821 2.579545 31 H 2.005374 5.301376 7.110248 3.767972 5.174695 32 H 2.009383 4.189267 6.328520 2.094698 2.643925 33 H 2.040150 5.996881 8.283899 3.946034 4.843517 34 H 2.042594 6.371034 8.548464 4.448827 5.649462 35 H 4.935947 4.197467 5.164701 3.224360 1.946969 36 H 4.804911 4.334755 3.209611 3.222343 2.603148 37 H 4.154807 4.964661 5.710445 4.384205 5.571656 38 H 7.603420 3.997781 1.938944 5.216485 4.340222 39 H 5.031075 1.829385 5.038915 3.672162 4.420823 6 7 8 9 10 6 C 0.000000 7 C 1.541049 0.000000 8 C 2.444019 1.544396 0.000000 9 C 2.897907 2.531437 1.530160 0.000000 10 C 4.321703 3.892082 2.533191 1.518987 0.000000 11 C 2.891862 3.584063 2.931077 2.548798 3.071517 12 N 5.079517 4.949523 3.791647 2.419222 1.464135 13 N 3.779492 4.306268 3.760795 2.423851 2.845436 14 N 6.061532 6.421005 5.585220 4.115267 3.672503 15 O 1.422317 2.398118 2.778297 3.425138 4.563366 16 O 2.761707 2.396049 1.414998 2.417467 3.003469 17 O 3.525743 4.015738 3.524680 4.103127 4.557332 18 O 2.464545 3.801575 4.210609 3.714996 4.892650 19 O 2.462800 1.414404 2.465180 2.985547 4.346435 20 O 5.172629 4.362101 3.035758 2.389145 1.399775 21 O 4.159919 4.601645 3.581516 3.069995 2.902383 22 O 2.897715 2.460598 3.775879 4.978301 6.280010 23 H 2.901922 2.155759 2.594806 4.068967 5.037468 24 H 3.449119 2.122489 2.849815 4.207835 5.241116 25 H 2.162861 2.717143 3.239521 2.669508 4.059336 26 H 1.089222 2.173922 3.415947 3.907173 5.371470 27 H 3.416076 2.178464 1.089935 2.163401 2.717381 28 H 3.258616 2.731707 2.155841 1.094039 2.100022 29 H 4.519377 4.189163 2.715820 2.147991 1.089223 30 H 3.064696 4.142972 3.825267 3.452760 4.096017 31 H 6.060077 5.858179 4.608225 3.335045 2.103986 32 H 4.083915 4.892867 4.554647 3.337715 3.834900 33 H 6.258946 6.821683 6.154844 4.712824 4.499589 34 H 6.910282 7.136226 6.170580 4.709290 3.980758 35 H 2.719474 4.072704 4.771481 4.401509 5.684503 36 H 2.621713 1.977518 2.713022 2.702757 4.072064 37 H 5.767197 4.912498 3.478469 3.100134 1.937075 38 H 2.830298 2.843940 4.064872 5.233808 6.525573 39 H 4.134169 4.610913 3.860006 4.150698 4.312559 11 12 13 14 15 11 C 0.000000 12 N 3.463020 0.000000 13 N 2.468084 2.309205 0.000000 14 N 4.226552 2.301933 2.302816 0.000000 15 O 2.440073 5.387443 4.209724 6.374800 0.000000 16 O 2.452234 4.233773 4.161548 5.915367 2.316208 17 O 2.367975 5.398063 4.819199 6.483513 2.248465 18 O 2.901170 4.942614 2.791509 4.903371 2.968789 19 O 4.624462 5.251444 4.653457 6.656565 3.666483 20 O 4.403674 2.316441 4.034096 4.585571 5.554578 21 O 1.339564 3.134940 2.903047 3.942627 3.607727 22 O 5.443896 7.390196 6.548867 8.767832 3.283328 23 H 4.406608 6.325273 5.953903 7.982101 2.692213 24 H 5.405279 6.527802 6.325799 8.301416 3.909782 25 H 3.468107 4.300883 2.708806 4.847413 3.381153 26 H 3.841746 6.073555 4.589655 6.891710 2.024572 27 H 3.893345 4.113478 4.571366 6.154880 3.749156 28 H 3.498094 2.692279 2.687433 4.246355 4.130556 29 H 2.788555 2.081561 3.314968 4.083655 4.415372 30 H 1.107776 4.271902 2.764418 4.523496 2.522906 31 H 4.288442 1.005665 3.200550 2.473897 6.303613 32 H 2.827964 3.204279 1.007460 2.487694 4.466789 33 H 4.501891 3.216558 2.527256 1.002409 6.575728 34 H 4.982676 2.527152 3.217448 1.002175 7.196256 35 H 3.803279 5.763024 3.611234 5.676760 3.394713 36 H 4.480682 4.746984 4.033641 5.963575 3.937048 37 H 4.791482 2.868768 4.745823 5.140323 5.966443 38 H 5.234436 7.590678 6.586429 8.839275 2.877270 39 H 2.202985 4.998590 4.606269 5.985108 2.988857 16 17 18 19 20 16 O 0.000000 17 O 2.239026 0.000000 18 O 4.435466 4.498502 0.000000 19 O 3.663207 5.398553 4.260563 0.000000 20 O 3.750165 5.615588 6.036373 4.536450 0.000000 21 O 2.930161 2.710825 4.105869 5.626636 4.232930 22 O 4.055017 4.988639 5.195876 2.931906 6.657695 23 H 2.395209 3.548542 5.300193 3.275513 5.419532 24 H 3.435604 5.121193 5.857338 2.422076 5.254117 25 H 4.096365 5.130267 2.042962 2.599835 4.844278 26 H 3.741760 4.272125 2.684222 2.738553 6.164573 27 H 2.023088 4.261363 5.263443 2.749253 2.697885 28 H 3.352510 5.125094 3.962709 2.622730 2.492749 29 H 2.639165 3.895082 5.170225 4.930255 2.076637 30 H 3.340532 2.662210 2.395896 5.149913 5.446547 31 H 4.975214 6.092439 5.904304 6.137516 2.547447 32 H 4.848466 5.151892 2.448045 5.239225 5.040220 33 H 6.449559 6.796952 4.721593 7.048425 5.489778 34 H 6.495775 7.135177 5.888618 7.343045 4.688955 35 H 5.091023 5.177914 0.957354 4.347282 6.739544 36 H 3.983793 5.663026 3.859682 0.955990 4.325249 37 H 3.923712 5.704360 6.744723 5.225635 0.956183 38 H 4.056678 4.541611 4.985645 3.582822 7.067487 39 H 2.603345 0.974957 4.739412 5.935472 5.442328 21 22 23 24 25 21 O 0.000000 22 O 6.534595 0.000000 23 H 5.202305 2.069761 0.000000 24 H 6.231840 2.022838 1.768161 0.000000 25 H 4.590704 4.542268 4.754227 4.710148 0.000000 26 H 5.150373 2.570505 3.293365 3.693856 2.531377 27 H 4.320008 4.104175 2.795727 2.643331 4.084972 28 H 4.076290 5.147418 4.580304 4.307200 2.411534 29 H 2.277458 6.414767 4.909322 5.430404 4.684558 30 H 2.053457 5.717543 4.956323 6.037134 3.615735 31 H 3.713796 8.293209 7.121800 7.306018 5.286668 32 H 3.341106 6.951876 6.527863 6.984866 2.944655 33 H 4.355199 9.067227 8.432763 8.804971 4.953080 34 H 4.499531 9.534742 8.636898 8.910817 5.719116 35 H 5.043576 5.114802 5.585097 6.014272 2.237412 36 H 5.468962 3.767190 4.060240 3.352114 1.946846 37 H 4.417002 7.082641 5.630985 5.574198 5.679814 38 H 6.347907 0.957002 2.189396 2.785409 4.724125 39 H 2.065785 5.863642 4.352476 5.827247 5.433927 26 27 28 29 30 26 H 0.000000 27 H 4.288852 0.000000 28 H 4.100037 2.530663 0.000000 29 H 5.607030 2.924883 3.011717 0.000000 30 H 3.791533 4.854766 4.268174 3.863767 0.000000 31 H 7.066998 4.780449 3.561278 2.513518 5.094928 32 H 4.737743 5.446898 3.563587 4.211109 2.719372 33 H 6.986660 6.832059 4.822969 4.880814 4.556894 34 H 7.782102 6.611746 4.813044 4.358435 5.371024 35 H 2.550658 5.790699 4.496460 6.025000 3.271541 36 H 2.957784 3.109453 2.093172 4.801595 4.967899 37 H 6.786821 2.994227 3.379422 2.140949 5.876585 38 H 2.415258 4.550422 5.547569 6.545268 5.368584 39 H 4.971987 4.561106 5.225293 3.519808 2.563218 31 32 33 34 35 31 H 0.000000 32 H 4.002559 0.000000 33 H 3.472307 2.294995 0.000000 34 H 2.282217 3.486720 1.716484 0.000000 35 H 6.734280 3.222775 5.430032 6.667039 0.000000 36 H 5.645264 4.594154 6.316985 6.660768 3.962648 37 H 2.867997 5.740978 6.081637 5.135333 7.486293 38 H 8.509328 6.895994 9.076386 9.644308 4.902203 39 H 5.591649 4.940055 6.320892 6.565193 5.526754 36 37 38 39 36 H 0.000000 37 H 5.130463 0.000000 38 H 4.321834 7.465897 0.000000 39 H 6.088331 5.466420 5.468391 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119922 0.081659 0.597296 2 6 0 0.821131 0.921673 -1.377216 3 6 0 3.293331 -1.077591 -0.054940 4 6 0 -0.744819 0.519093 0.467095 5 6 0 0.339987 0.985915 1.438818 6 6 0 1.709307 0.722519 0.786146 7 6 0 1.931726 -0.788788 0.582887 8 6 0 0.805169 -1.226669 -0.378512 9 6 0 -0.569790 -0.984442 0.247751 10 6 0 -1.698044 -1.545611 -0.600455 11 6 0 -0.586991 1.304976 -0.872356 12 7 0 -2.969026 -1.070486 -0.050409 13 7 0 -2.062185 0.758251 1.029309 14 7 0 -4.347865 0.516273 0.887618 15 8 0 1.821060 1.357171 -0.481811 16 8 0 0.936711 -0.483236 -1.575267 17 8 0 1.036783 1.513560 -2.583250 18 8 0 0.120364 2.346272 1.741480 19 8 0 1.926364 -1.512164 1.798304 20 8 0 -1.693750 -2.943648 -0.530859 21 8 0 -1.524871 1.089665 -1.804264 22 8 0 4.364656 -0.420901 0.590019 23 1 0 3.261567 -0.827794 -1.113372 24 1 0 3.468278 -2.149689 0.042594 25 1 0 0.267071 0.406888 2.366746 26 1 0 2.495387 1.139005 1.414654 27 1 0 0.918402 -2.278167 -0.642115 28 1 0 -0.628732 -1.508045 1.206546 29 1 0 -1.608670 -1.178958 -1.622211 30 1 0 -0.488708 2.367731 -0.575606 31 1 0 -3.794327 -1.506346 -0.424928 32 1 0 -2.211585 1.678091 1.412126 33 1 0 -4.486969 1.381003 1.375178 34 1 0 -5.160801 -0.000778 0.611667 35 1 0 0.690178 2.601633 2.467172 36 1 0 1.140220 -1.332304 2.311669 37 1 0 -1.787859 -3.302046 -1.412324 38 1 0 4.464269 0.446857 0.198963 39 1 0 0.130765 1.584481 -2.936296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926181 0.2582227 0.2448484 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.3542784451 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.3150288240 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.18D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000177 0.000010 0.000025 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= 17323227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2401 1340. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2364 2095. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57385045 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. 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 0.000027384 0.000024268 -0.000011314 2 6 0.000018997 0.000021177 0.000023825 3 6 0.000010538 -0.000000075 -0.000006446 4 6 0.000008570 -0.000005647 -0.000005313 5 6 -0.000005881 0.000008256 0.000000311 6 6 0.000004660 0.000005307 0.000022679 7 6 -0.000004748 -0.000007467 -0.000004656 8 6 -0.000001098 0.000007934 0.000017698 9 6 -0.000000976 -0.000006504 0.000003452 10 6 0.000000308 0.000001252 -0.000007465 11 6 -0.000002795 -0.000000150 0.000001393 12 7 -0.000022709 0.000012442 0.000027298 13 7 -0.000021749 -0.000007749 0.000004437 14 7 0.000003684 -0.000030218 -0.000010965 15 8 -0.000005559 -0.000019013 -0.000020902 16 8 -0.000010945 -0.000001382 -0.000016120 17 8 -0.000009179 0.000007571 -0.000016931 18 8 0.000010059 0.000002758 -0.000011123 19 8 0.000011792 0.000004118 -0.000000574 20 8 0.000002915 -0.000001461 -0.000003336 21 8 -0.000004784 -0.000006235 -0.000005603 22 8 -0.000018356 0.000005316 -0.000003630 23 1 -0.000003637 0.000003284 0.000002544 24 1 0.000002825 0.000000849 0.000005664 25 1 0.000000467 -0.000000489 -0.000004512 26 1 -0.000002435 -0.000001582 -0.000002280 27 1 0.000002503 -0.000000869 0.000000549 28 1 0.000000858 -0.000003786 0.000001171 29 1 -0.000002554 -0.000000351 0.000005307 30 1 0.000001147 0.000003427 -0.000003222 31 1 0.000006407 -0.000005947 -0.000013754 32 1 0.000002052 0.000005616 -0.000004685 33 1 -0.000001678 0.000001842 0.000003185 34 1 0.000004710 0.000003730 0.000006529 35 1 0.000000063 -0.000003998 0.000005535 36 1 -0.000005614 -0.000002869 0.000003961 37 1 -0.000000824 0.000000423 0.000003239 38 1 0.000000655 -0.000007615 0.000012466 39 1 0.000004927 -0.000006162 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030218 RMS 0.000009666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021130 RMS 0.000003832 Search for a local minimum. Step number 38 out of a maximum of 234 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 27 29 31 32 33 34 35 36 37 38 DE= -7.64D-08 DEPred=-1.24D-07 R= 6.18D-01 Trust test= 6.18D-01 RLast= 1.01D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 -1 1 -1 0 -1 0 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00192 0.00333 0.00388 0.00569 Eigenvalues --- 0.00799 0.00835 0.00866 0.01009 0.01277 Eigenvalues --- 0.01320 0.01636 0.01687 0.01923 0.02117 Eigenvalues --- 0.02646 0.03005 0.03192 0.03440 0.03645 Eigenvalues --- 0.04331 0.04378 0.04688 0.04840 0.05030 Eigenvalues --- 0.05088 0.05149 0.05344 0.05553 0.05892 Eigenvalues --- 0.05936 0.06052 0.06117 0.06221 0.06363 Eigenvalues --- 0.06606 0.06668 0.06907 0.07094 0.07480 Eigenvalues --- 0.07595 0.07782 0.08523 0.08771 0.09221 Eigenvalues --- 0.10112 0.10497 0.11082 0.11597 0.12183 Eigenvalues --- 0.12758 0.12951 0.13586 0.14018 0.14170 Eigenvalues --- 0.15173 0.15542 0.15842 0.15965 0.16077 Eigenvalues --- 0.16274 0.16434 0.17043 0.17732 0.18561 Eigenvalues --- 0.19122 0.21178 0.22829 0.23095 0.23988 Eigenvalues --- 0.25110 0.25563 0.25970 0.26417 0.27072 Eigenvalues --- 0.28482 0.29000 0.30541 0.30972 0.32127 Eigenvalues --- 0.32962 0.34474 0.35206 0.36239 0.36967 Eigenvalues --- 0.37113 0.37170 0.37233 0.37274 0.37313 Eigenvalues --- 0.37372 0.37471 0.37845 0.39178 0.39964 Eigenvalues --- 0.41449 0.44341 0.45172 0.47303 0.47697 Eigenvalues --- 0.47962 0.48065 0.49758 0.52615 0.55019 Eigenvalues --- 0.55484 0.55622 0.55814 0.56184 0.59084 Eigenvalues --- 0.66393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.11630853D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19189 -0.41218 0.35515 -0.26251 0.12766 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013898 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51392 -0.00002 -0.00002 -0.00003 -0.00005 2.51388 R2 2.50930 0.00001 0.00002 0.00002 0.00003 2.50933 R3 2.52193 -0.00002 0.00001 -0.00001 0.00000 2.52194 R4 2.91815 -0.00000 -0.00001 0.00000 -0.00000 2.91814 R5 2.66664 0.00002 0.00000 0.00004 0.00004 2.66668 R6 2.69003 -0.00001 0.00001 -0.00004 -0.00003 2.69000 R7 2.57125 -0.00001 0.00003 -0.00006 -0.00004 2.57121 R8 2.89332 0.00000 -0.00006 0.00005 -0.00001 2.89331 R9 2.66910 0.00001 -0.00002 0.00005 0.00003 2.66913 R10 2.05597 0.00000 0.00001 -0.00001 -0.00000 2.05597 R11 2.06103 0.00000 -0.00001 0.00002 0.00001 2.06104 R12 2.89009 -0.00000 -0.00001 0.00001 -0.00001 2.89008 R13 2.89033 -0.00000 0.00001 -0.00002 -0.00001 2.89032 R14 2.94982 -0.00000 -0.00001 0.00005 0.00004 2.94986 R15 2.74416 0.00001 0.00000 0.00000 0.00000 2.74417 R16 2.90944 0.00001 -0.00001 0.00006 0.00005 2.90949 R17 2.66606 -0.00001 -0.00001 -0.00001 -0.00002 2.66604 R18 2.07151 0.00000 0.00001 0.00000 0.00001 2.07151 R19 2.91216 -0.00000 -0.00005 0.00009 0.00003 2.91219 R20 2.68779 -0.00001 0.00000 -0.00007 -0.00006 2.68773 R21 2.05833 0.00000 0.00001 -0.00001 0.00001 2.05834 R22 2.91848 0.00000 -0.00001 0.00004 0.00003 2.91852 R23 2.67284 -0.00000 -0.00001 0.00000 -0.00001 2.67282 R24 2.89158 -0.00000 -0.00001 0.00003 0.00002 2.89160 R25 2.67396 -0.00001 0.00001 -0.00005 -0.00004 2.67392 R26 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R27 2.87047 0.00000 -0.00001 0.00001 0.00001 2.87048 R28 2.06743 0.00000 -0.00001 0.00001 -0.00000 2.06743 R29 2.76681 -0.00000 0.00003 -0.00006 -0.00003 2.76679 R30 2.64519 0.00000 0.00002 -0.00004 -0.00001 2.64518 R31 2.05833 0.00000 0.00001 -0.00001 -0.00000 2.05833 R32 2.53141 -0.00001 0.00000 -0.00001 -0.00000 2.53140 R33 2.09339 -0.00000 0.00000 -0.00001 -0.00001 2.09339 R34 1.90043 0.00000 -0.00001 0.00000 -0.00001 1.90042 R35 1.90382 0.00000 -0.00000 0.00001 0.00000 1.90383 R36 1.89428 0.00000 -0.00001 0.00001 0.00000 1.89428 R37 1.89384 0.00000 -0.00000 -0.00000 -0.00000 1.89383 R38 1.84240 -0.00001 -0.00000 0.00001 0.00000 1.84241 R39 1.80914 0.00000 -0.00000 0.00000 0.00000 1.80914 R40 1.80656 -0.00000 0.00000 -0.00000 -0.00000 1.80656 R41 1.80692 0.00000 0.00001 -0.00001 -0.00001 1.80692 R42 1.80847 0.00000 0.00001 -0.00001 0.00000 1.80847 A1 2.10522 0.00000 -0.00000 -0.00000 -0.00001 2.10521 A2 2.08557 0.00000 -0.00002 0.00004 0.00002 2.08559 A3 2.09004 -0.00001 0.00002 -0.00004 -0.00002 2.09003 A4 1.94131 -0.00000 -0.00002 0.00001 -0.00001 1.94130 A5 1.94389 0.00000 0.00000 0.00001 0.00001 1.94390 A6 1.90322 -0.00000 -0.00000 0.00001 0.00001 1.90323 A7 1.91276 -0.00000 -0.00002 0.00002 -0.00000 1.91276 A8 1.89217 0.00000 0.00002 -0.00003 -0.00001 1.89216 A9 1.86830 0.00000 0.00003 -0.00002 0.00001 1.86831 A10 1.97862 -0.00000 -0.00008 0.00006 -0.00002 1.97860 A11 1.91347 0.00000 0.00002 -0.00002 -0.00001 1.91346 A12 1.86588 -0.00000 0.00000 0.00004 0.00004 1.86592 A13 1.93867 -0.00000 -0.00002 -0.00001 -0.00003 1.93863 A14 1.86976 0.00000 0.00004 -0.00001 0.00004 1.86979 A15 1.89376 -0.00000 0.00004 -0.00006 -0.00002 1.89373 A16 1.88599 -0.00000 0.00001 -0.00003 -0.00001 1.88598 A17 1.89633 0.00000 -0.00002 0.00003 0.00001 1.89633 A18 1.92540 0.00000 0.00000 0.00002 0.00002 1.92542 A19 1.93937 -0.00000 0.00001 -0.00002 -0.00001 1.93936 A20 1.89783 0.00000 -0.00000 0.00003 0.00003 1.89786 A21 1.91880 -0.00000 0.00000 -0.00003 -0.00003 1.91877 A22 1.88525 0.00000 -0.00000 -0.00000 -0.00001 1.88524 A23 1.89674 -0.00000 -0.00006 0.00008 0.00002 1.89676 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.97616 -0.00000 -0.00004 0.00006 0.00002 1.97619 A26 1.90460 0.00000 0.00003 -0.00003 0.00000 1.90461 A27 1.89375 -0.00000 0.00007 -0.00010 -0.00003 1.89372 A28 1.93056 -0.00000 -0.00002 0.00002 -0.00000 1.93056 A29 1.95137 0.00000 0.00002 -0.00002 -0.00000 1.95137 A30 1.90905 -0.00000 0.00001 -0.00006 -0.00004 1.90901 A31 1.88460 0.00000 -0.00001 0.00004 0.00003 1.88463 A32 1.92510 -0.00000 -0.00001 0.00000 -0.00000 1.92510 A33 1.86197 -0.00000 0.00000 0.00002 0.00002 1.86200 A34 1.94796 -0.00000 -0.00006 0.00007 0.00001 1.94797 A35 1.91335 0.00000 -0.00002 0.00004 0.00002 1.91337 A36 1.83887 0.00000 0.00002 -0.00000 0.00002 1.83889 A37 1.82852 -0.00000 0.00003 -0.00006 -0.00003 1.82849 A38 1.96891 0.00000 -0.00001 0.00004 0.00002 1.96893 A39 1.96834 -0.00000 0.00004 -0.00008 -0.00004 1.96831 A40 1.93456 -0.00000 -0.00001 0.00000 -0.00001 1.93455 A41 1.88569 0.00000 0.00001 -0.00000 0.00001 1.88570 A42 1.92656 -0.00000 0.00001 -0.00002 -0.00001 1.92654 A43 1.92465 -0.00000 -0.00001 0.00002 0.00001 1.92466 A44 1.92310 0.00000 -0.00000 0.00000 -0.00000 1.92310 A45 1.86780 0.00000 0.00001 -0.00001 0.00001 1.86781 A46 1.89351 0.00000 -0.00001 0.00002 0.00001 1.89352 A47 1.93718 -0.00000 0.00001 -0.00002 -0.00000 1.93718 A48 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A49 1.96103 -0.00000 0.00000 -0.00002 -0.00001 1.96102 A50 1.90851 -0.00000 0.00001 -0.00002 -0.00002 1.90849 A51 1.84683 0.00000 -0.00002 0.00004 0.00002 1.84686 A52 1.89137 0.00000 -0.00002 0.00002 0.00001 1.89138 A53 1.91658 -0.00000 -0.00001 0.00002 0.00002 1.91660 A54 1.91613 -0.00000 -0.00001 -0.00001 -0.00002 1.91611 A55 1.88398 -0.00000 0.00003 -0.00004 -0.00001 1.88397 A56 1.89062 -0.00000 0.00001 -0.00002 -0.00001 1.89061 A57 1.96339 0.00000 -0.00001 0.00003 0.00002 1.96341 A58 1.82117 -0.00000 0.00002 -0.00002 0.00000 1.82117 A59 1.95098 0.00000 -0.00000 0.00000 -0.00000 1.95098 A60 1.81812 0.00000 -0.00001 0.00003 0.00002 1.81814 A61 2.03224 -0.00000 0.00000 -0.00001 -0.00000 2.03224 A62 1.83600 -0.00000 -0.00001 -0.00001 -0.00002 1.83598 A63 1.98523 -0.00000 -0.00001 0.00001 0.00001 1.98524 A64 2.16811 0.00000 0.00002 0.00003 0.00005 2.16816 A65 2.05284 0.00000 -0.00001 0.00010 0.00009 2.05293 A66 2.01733 -0.00000 0.00002 0.00001 0.00003 2.01736 A67 2.10919 -0.00001 0.00000 -0.00000 -0.00000 2.10919 A68 2.06090 -0.00000 -0.00001 0.00000 -0.00001 2.06089 A69 2.01752 0.00001 -0.00002 0.00004 0.00003 2.01755 A70 2.11114 0.00000 -0.00000 -0.00001 -0.00001 2.11113 A71 2.11584 -0.00000 0.00000 -0.00001 -0.00001 2.11583 A72 2.05605 0.00000 -0.00000 0.00000 -0.00000 2.05604 A73 1.95227 -0.00000 0.00001 -0.00001 0.00000 1.95227 A74 1.97503 0.00000 0.00001 0.00001 0.00002 1.97504 A75 1.77759 0.00000 0.00004 -0.00004 -0.00000 1.77759 A76 1.90409 -0.00000 -0.00000 0.00002 0.00002 1.90411 A77 1.94803 -0.00000 -0.00000 -0.00002 -0.00002 1.94801 A78 1.90521 -0.00000 0.00002 -0.00002 -0.00000 1.90521 A79 1.89014 0.00001 0.00000 0.00002 0.00002 1.89016 D1 -0.24458 0.00000 0.00002 0.00012 0.00014 -0.24444 D2 -3.05399 -0.00000 -0.00010 -0.00036 -0.00046 -3.05445 D3 2.97095 0.00000 -0.00001 0.00013 0.00013 2.97107 D4 0.16154 -0.00001 -0.00013 -0.00035 -0.00048 0.16106 D5 0.34531 -0.00000 -0.00002 -0.00013 -0.00014 0.34517 D6 3.01123 -0.00000 -0.00008 -0.00002 -0.00010 3.01113 D7 -2.87040 -0.00000 0.00001 -0.00013 -0.00012 -2.87053 D8 -0.20448 0.00000 -0.00006 -0.00002 -0.00008 -0.20456 D9 3.14117 0.00001 0.00008 0.00050 0.00058 -3.14144 D10 -0.02024 -0.00001 -0.00015 -0.00060 -0.00076 -0.02100 D11 0.07286 0.00000 0.00005 0.00051 0.00056 0.07342 D12 -3.08855 -0.00001 -0.00018 -0.00060 -0.00078 -3.08933 D13 -1.10304 0.00000 -0.00001 0.00001 0.00001 -1.10304 D14 2.96945 0.00000 -0.00003 0.00004 0.00001 2.96946 D15 0.81850 0.00000 -0.00001 0.00000 -0.00001 0.81849 D16 1.03627 -0.00000 -0.00005 0.00005 0.00000 1.03627 D17 -1.17443 -0.00000 -0.00007 0.00008 0.00001 -1.17442 D18 2.95781 -0.00000 -0.00006 0.00004 -0.00001 2.95780 D19 3.09427 -0.00000 -0.00002 0.00004 0.00002 3.09429 D20 0.88357 0.00000 -0.00004 0.00006 0.00003 0.88360 D21 -1.26737 0.00000 -0.00002 0.00003 0.00000 -1.26737 D22 1.10683 0.00000 -0.00005 0.00007 0.00003 1.10686 D23 -1.05033 0.00000 -0.00002 0.00005 0.00003 -1.05030 D24 -3.08391 -0.00000 -0.00005 0.00008 0.00003 -3.08388 D25 -1.11842 0.00000 0.00003 -0.00003 0.00000 -1.11841 D26 1.03723 -0.00000 -0.00002 0.00001 -0.00001 1.03722 D27 3.08583 0.00000 0.00001 -0.00003 -0.00002 3.08581 D28 -0.49502 -0.00001 0.00015 -0.00027 -0.00013 -0.49515 D29 -2.61112 -0.00000 0.00016 -0.00028 -0.00011 -2.61123 D30 1.61000 -0.00000 0.00016 -0.00027 -0.00011 1.60989 D31 0.86624 -0.00000 0.00014 -0.00011 0.00003 0.86626 D32 2.88411 -0.00000 0.00012 -0.00012 0.00001 2.88411 D33 -1.27648 -0.00000 0.00018 -0.00020 -0.00002 -1.27650 D34 -1.31116 0.00000 0.00020 -0.00012 0.00009 -1.31107 D35 0.70672 -0.00000 0.00019 -0.00012 0.00007 0.70678 D36 2.82932 -0.00000 0.00025 -0.00020 0.00004 2.82936 D37 2.92254 0.00000 0.00015 -0.00006 0.00009 2.92263 D38 -1.34278 -0.00000 0.00013 -0.00006 0.00007 -1.34271 D39 0.77983 -0.00000 0.00019 -0.00014 0.00005 0.77987 D40 -1.53321 -0.00001 0.00015 -0.00059 -0.00044 -1.53365 D41 0.63051 -0.00001 0.00010 -0.00059 -0.00049 0.63002 D42 2.69593 -0.00001 0.00017 -0.00068 -0.00051 2.69542 D43 1.07938 -0.00000 -0.00000 0.00001 0.00000 1.07938 D44 -3.05343 -0.00000 -0.00009 0.00013 0.00004 -3.05339 D45 -0.99023 -0.00000 -0.00004 0.00005 0.00001 -0.99022 D46 -1.02662 0.00000 -0.00001 0.00003 0.00002 -1.02660 D47 1.12375 0.00000 -0.00009 0.00015 0.00006 1.12381 D48 -3.09623 0.00000 -0.00005 0.00007 0.00002 -3.09621 D49 -3.13119 0.00000 0.00001 0.00004 0.00005 -3.13114 D50 -0.98081 0.00000 -0.00008 0.00016 0.00008 -0.98073 D51 1.08239 0.00000 -0.00003 0.00008 0.00005 1.08243 D52 -1.07705 -0.00000 0.00001 -0.00003 -0.00002 -1.07707 D53 3.04344 0.00000 0.00001 -0.00002 -0.00001 3.04343 D54 1.00773 0.00000 0.00002 -0.00006 -0.00003 1.00769 D55 1.00186 0.00000 -0.00000 -0.00003 -0.00003 1.00184 D56 -1.16083 0.00000 -0.00001 -0.00001 -0.00002 -1.16085 D57 3.08664 0.00000 0.00000 -0.00005 -0.00004 3.08660 D58 3.11606 -0.00000 0.00000 -0.00006 -0.00005 3.11600 D59 0.95336 -0.00000 -0.00000 -0.00004 -0.00004 0.95332 D60 -1.08235 -0.00000 0.00001 -0.00008 -0.00007 -1.08241 D61 1.06773 0.00000 0.00004 -0.00005 -0.00001 1.06772 D62 -3.05636 0.00000 0.00006 -0.00007 -0.00001 -3.05637 D63 -0.84075 -0.00000 0.00004 -0.00006 -0.00002 -0.84077 D64 -1.00498 0.00000 0.00003 -0.00002 0.00001 -1.00497 D65 1.15411 0.00000 0.00005 -0.00004 0.00001 1.15412 D66 -2.91346 -0.00000 0.00003 -0.00004 -0.00000 -2.91346 D67 -3.10682 0.00000 0.00003 -0.00003 -0.00000 -3.10682 D68 -0.94772 0.00000 0.00004 -0.00005 -0.00001 -0.94773 D69 1.26789 -0.00000 0.00003 -0.00004 -0.00002 1.26788 D70 -2.76679 -0.00000 -0.00001 0.00007 0.00007 -2.76672 D71 0.83932 0.00000 0.00006 -0.00003 0.00003 0.83936 D72 -0.70141 0.00000 0.00001 0.00007 0.00008 -0.70133 D73 2.90470 0.00000 0.00008 -0.00003 0.00005 2.90475 D74 1.42535 -0.00000 0.00002 0.00004 0.00007 1.42542 D75 -1.25172 -0.00000 0.00009 -0.00005 0.00004 -1.25169 D76 -1.11766 -0.00000 -0.00000 -0.00002 -0.00002 -1.11769 D77 0.98331 -0.00000 -0.00001 0.00002 0.00001 0.98332 D78 3.04172 -0.00000 0.00001 -0.00000 0.00001 3.04173 D79 3.06420 -0.00000 0.00010 -0.00016 -0.00006 3.06415 D80 -1.11800 0.00000 0.00009 -0.00011 -0.00002 -1.11803 D81 0.94040 0.00000 0.00011 -0.00014 -0.00002 0.94038 D82 0.95315 0.00000 0.00002 -0.00004 -0.00003 0.95312 D83 3.05413 0.00000 0.00001 -0.00000 0.00001 3.05414 D84 -1.17065 0.00000 0.00003 -0.00002 0.00001 -1.17064 D85 2.95983 0.00000 0.00021 0.00081 0.00102 2.96085 D86 -1.22858 0.00000 0.00014 0.00089 0.00104 -1.22754 D87 0.88859 0.00000 0.00021 0.00082 0.00103 0.88962 D88 -3.13336 0.00000 -0.00001 0.00004 0.00003 -3.13333 D89 1.08060 0.00000 0.00002 -0.00000 0.00002 1.08062 D90 -1.06683 0.00000 -0.00004 0.00011 0.00007 -1.06675 D91 1.00942 -0.00000 -0.00002 0.00003 0.00001 1.00944 D92 -1.05980 -0.00000 0.00002 -0.00001 0.00000 -1.05980 D93 3.07595 0.00000 -0.00005 0.00011 0.00006 3.07601 D94 -1.01904 -0.00000 -0.00001 -0.00002 -0.00003 -1.01907 D95 -3.08826 -0.00000 0.00002 -0.00006 -0.00004 -3.08830 D96 1.04749 0.00000 -0.00004 0.00006 0.00002 1.04751 D97 -1.02580 0.00000 0.00003 -0.00006 -0.00003 -1.02582 D98 1.10182 0.00000 0.00002 -0.00003 -0.00001 1.10181 D99 -3.11215 0.00000 0.00001 0.00001 0.00001 -3.11214 D100 3.11529 0.00000 0.00005 -0.00007 -0.00003 3.11527 D101 -1.05730 -0.00000 0.00003 -0.00005 -0.00001 -1.05731 D102 0.97958 0.00000 0.00006 -0.00006 -0.00001 0.97957 D103 -1.07539 -0.00000 -0.00002 -0.00000 -0.00002 -1.07541 D104 1.03521 -0.00000 -0.00003 0.00002 -0.00001 1.03520 D105 3.07208 -0.00000 -0.00001 0.00001 -0.00000 3.07208 D106 1.07240 0.00000 0.00001 -0.00004 -0.00004 1.07237 D107 -3.10018 -0.00000 -0.00001 -0.00002 -0.00002 -3.10021 D108 -1.06331 -0.00000 0.00002 -0.00004 -0.00002 -1.06332 D109 3.05268 -0.00000 -0.00013 -0.00021 -0.00034 3.05234 D110 0.92345 -0.00000 -0.00006 -0.00032 -0.00037 0.92307 D111 -1.14401 -0.00000 -0.00011 -0.00021 -0.00032 -1.14433 D112 1.10592 0.00000 -0.00003 0.00006 0.00004 1.10595 D113 -3.02889 -0.00000 -0.00001 0.00004 0.00003 -3.02886 D114 -0.98371 0.00000 -0.00003 0.00007 0.00004 -0.98367 D115 -0.98149 0.00000 -0.00002 0.00005 0.00003 -0.98146 D116 1.16689 -0.00000 -0.00001 0.00003 0.00002 1.16691 D117 -3.07111 0.00000 -0.00003 0.00006 0.00003 -3.07108 D118 -3.03955 0.00000 -0.00003 0.00004 0.00001 -3.03953 D119 -0.89117 -0.00000 -0.00002 0.00002 0.00001 -0.89116 D120 1.15401 0.00000 -0.00004 0.00005 0.00001 1.15403 D121 -1.05783 -0.00000 0.00004 -0.00006 -0.00002 -1.05785 D122 1.05893 -0.00000 0.00002 -0.00005 -0.00002 1.05891 D123 -3.13245 -0.00000 0.00002 -0.00003 -0.00001 -3.13247 D124 -0.84952 0.00000 0.00001 0.00004 0.00006 -0.84947 D125 -2.90358 0.00000 -0.00001 0.00007 0.00005 -2.90353 D126 1.21228 0.00000 0.00001 0.00002 0.00004 1.21231 D127 -2.97319 0.00000 0.00001 0.00004 0.00005 -2.97313 D128 1.25594 0.00000 -0.00001 0.00007 0.00005 1.25599 D129 -0.91139 0.00000 0.00001 0.00002 0.00004 -0.91135 D130 1.22840 0.00000 0.00002 0.00005 0.00007 1.22847 D131 -0.82566 0.00000 -0.00001 0.00008 0.00007 -0.82559 D132 -2.99299 0.00000 0.00002 0.00004 0.00005 -2.99294 D133 0.51014 -0.00000 -0.00002 -0.00007 -0.00009 0.51004 D134 -2.95756 0.00001 0.00009 0.00041 0.00051 -2.95706 D135 2.58492 -0.00000 -0.00002 -0.00006 -0.00007 2.58484 D136 -0.88279 0.00001 0.00010 0.00043 0.00053 -0.88226 D137 -1.56782 -0.00000 -0.00001 -0.00006 -0.00007 -1.56789 D138 1.24766 0.00001 0.00011 0.00043 0.00053 1.24819 D139 -2.33525 0.00000 -0.00006 0.00019 0.00013 -2.33512 D140 1.88929 -0.00000 -0.00006 0.00017 0.00012 1.88940 D141 -0.19566 -0.00000 -0.00008 0.00021 0.00013 -0.19553 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.458550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3303 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3279 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3345 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5442 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4235 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3606 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4124 -DE/DX = 0.0 ! ! R10 R(3,23) 1.088 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0906 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5294 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5295 -DE/DX = 0.0 ! ! R14 R(4,11) 1.561 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4521 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5396 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4108 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0962 -DE/DX = 0.0 ! ! R19 R(6,7) 1.541 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4223 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0892 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5444 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4144 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5302 -DE/DX = 0.0 ! ! R25 R(8,16) 1.415 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0899 -DE/DX = 0.0 ! ! R27 R(9,10) 1.519 -DE/DX = 0.0 ! ! R28 R(9,28) 1.094 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4641 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3998 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0892 -DE/DX = 0.0 ! ! R32 R(11,21) 1.3396 -DE/DX = 0.0 ! ! R33 R(11,30) 1.1078 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0057 -DE/DX = 0.0 ! ! R35 R(13,32) 1.0075 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0024 -DE/DX = 0.0 ! ! R37 R(14,34) 1.0022 -DE/DX = 0.0 ! ! R38 R(17,39) 0.975 -DE/DX = 0.0 ! ! R39 R(18,35) 0.9574 -DE/DX = 0.0 ! ! R40 R(19,36) 0.956 -DE/DX = 0.0 ! ! R41 R(20,37) 0.9562 -DE/DX = 0.0 ! ! R42 R(22,38) 0.957 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.6201 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.4941 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.7507 -DE/DX = 0.0 ! ! A4 A(11,2,15) 111.2291 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.3769 -DE/DX = 0.0 ! ! A6 A(11,2,17) 109.0464 -DE/DX = 0.0 ! ! A7 A(15,2,16) 109.5929 -DE/DX = 0.0 ! ! A8 A(15,2,17) 108.4135 -DE/DX = 0.0 ! ! A9 A(16,2,17) 107.0457 -DE/DX = 0.0 ! ! A10 A(7,3,22) 113.3668 -DE/DX = 0.0 ! ! A11 A(7,3,23) 109.6336 -DE/DX = 0.0 ! ! A12 A(7,3,24) 106.9068 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.0774 -DE/DX = 0.0 ! ! A14 A(22,3,24) 107.1291 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.5042 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.0595 -DE/DX = 0.0 ! ! A17 A(5,4,11) 108.6516 -DE/DX = 0.0 ! ! A18 A(5,4,13) 110.3173 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.1175 -DE/DX = 0.0 ! ! A20 A(9,4,13) 108.7375 -DE/DX = 0.0 ! ! A21 A(11,4,13) 109.9394 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0166 -DE/DX = 0.0 ! ! A23 A(4,5,18) 108.6754 -DE/DX = 0.0 ! ! A24 A(4,5,25) 109.2342 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.2259 -DE/DX = 0.0 ! ! A26 A(6,5,25) 109.1258 -DE/DX = 0.0 ! ! A27 A(18,5,25) 108.5039 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.6132 -DE/DX = 0.0 ! ! A29 A(5,6,15) 111.8055 -DE/DX = 0.0 ! ! A30 A(5,6,26) 109.3804 -DE/DX = 0.0 ! ! A31 A(7,6,15) 107.9795 -DE/DX = 0.0 ! ! A32 A(7,6,26) 110.3001 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.6833 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.61 -DE/DX = 0.0 ! ! A35 A(3,7,8) 109.6271 -DE/DX = 0.0 ! ! A36 A(3,7,19) 105.3598 -DE/DX = 0.0 ! ! A37 A(6,7,8) 104.7666 -DE/DX = 0.0 ! ! A38 A(6,7,19) 112.8101 -DE/DX = 0.0 ! ! A39 A(8,7,19) 112.7778 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8424 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.0423 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.3836 -DE/DX = 0.0 ! ! A43 A(9,8,16) 110.2744 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.1853 -DE/DX = 0.0 ! ! A45 A(16,8,27) 107.0172 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.4899 -DE/DX = 0.0 ! ! A47 A(4,9,10) 110.9925 -DE/DX = 0.0 ! ! A48 A(4,9,28) 109.7932 -DE/DX = 0.0 ! ! A49 A(8,9,10) 112.3587 -DE/DX = 0.0 ! ! A50 A(8,9,28) 109.3497 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.8158 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.3677 -DE/DX = 0.0 ! ! A53 A(9,10,20) 109.8121 -DE/DX = 0.0 ! ! A54 A(9,10,29) 109.7861 -DE/DX = 0.0 ! ! A55 A(12,10,20) 107.9442 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.3248 -DE/DX = 0.0 ! ! A57 A(20,10,29) 112.4941 -DE/DX = 0.0 ! ! A58 A(2,11,4) 104.3456 -DE/DX = 0.0 ! ! A59 A(2,11,21) 111.7831 -DE/DX = 0.0 ! ! A60 A(2,11,30) 104.1705 -DE/DX = 0.0 ! ! A61 A(4,11,21) 116.4388 -DE/DX = 0.0 ! ! A62 A(4,11,30) 105.1948 -DE/DX = 0.0 ! ! A63 A(21,11,30) 113.7455 -DE/DX = 0.0 ! ! A64 A(1,12,10) 124.2237 -DE/DX = 0.0 ! ! A65 A(1,12,31) 117.6192 -DE/DX = 0.0 ! ! A66 A(10,12,31) 115.5844 -DE/DX = 0.0 ! ! A67 A(1,13,4) 120.8478 -DE/DX = 0.0 ! ! A68 A(1,13,32) 118.081 -DE/DX = 0.0 ! ! A69 A(4,13,32) 115.5953 -DE/DX = 0.0 ! ! A70 A(1,14,33) 120.9593 -DE/DX = 0.0 ! ! A71 A(1,14,34) 121.2286 -DE/DX = 0.0 ! ! A72 A(33,14,34) 117.8027 -DE/DX = 0.0 ! ! A73 A(2,15,6) 111.8567 -DE/DX = 0.0 ! ! A74 A(2,16,8) 113.1609 -DE/DX = 0.0 ! ! A75 A(2,17,39) 101.8485 -DE/DX = 0.0 ! ! A76 A(5,18,35) 109.0963 -DE/DX = 0.0 ! ! A77 A(7,19,36) 111.6136 -DE/DX = 0.0 ! ! A78 A(10,20,37) 109.1607 -DE/DX = 0.0 ! ! A79 A(3,22,38) 108.2968 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -14.0134 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -174.9806 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 170.2227 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 9.2555 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 19.7849 -DE/DX = 0.0 ! ! D6 D(12,1,13,32) 172.5309 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -164.462 -DE/DX = 0.0 ! ! D8 D(14,1,13,32) -11.716 -DE/DX = 0.0 ! ! D9 D(12,1,14,33) -180.0242 -DE/DX = 0.0 ! ! D10 D(12,1,14,34) -1.1599 -DE/DX = 0.0 ! ! D11 D(13,1,14,33) 4.1746 -DE/DX = 0.0 ! ! D12 D(13,1,14,34) -176.9611 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -63.1998 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 170.1368 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 46.8966 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 59.3736 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -67.2898 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 169.47 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 177.2884 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 50.625 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -72.6152 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 63.4168 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -60.1796 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -176.6952 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -64.0805 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 59.429 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 176.8048 -DE/DX = 0.0 ! ! D28 D(11,2,17,39) -28.3628 -DE/DX = 0.0 ! ! D29 D(15,2,17,39) -149.6061 -DE/DX = 0.0 ! ! D30 D(16,2,17,39) 92.2464 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 49.6317 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) 165.2472 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -73.1368 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -75.1237 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 40.4918 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) 162.1079 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) 167.4491 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -76.9354 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 44.6807 -DE/DX = 0.0 ! ! D40 D(7,3,22,38) -87.8463 -DE/DX = 0.0 ! ! D41 D(23,3,22,38) 36.1257 -DE/DX = 0.0 ! ! D42 D(24,3,22,38) 154.4656 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 61.8439 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -174.9487 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -56.736 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -58.821 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 64.3863 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -177.401 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -179.4039 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -56.1965 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 62.0162 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -61.7105 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 174.3761 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 57.7386 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 57.4026 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -66.5108 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 176.8517 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 178.5369 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 54.6235 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -62.014 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 61.1765 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -175.1165 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -48.1712 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -57.5812 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 66.1258 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -166.9289 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -178.0074 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -54.3004 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 72.6449 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -158.5253 -DE/DX = 0.0 ! ! D71 D(5,4,13,32) 48.0897 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -40.1877 -DE/DX = 0.0 ! ! D73 D(9,4,13,32) 166.4272 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 81.6667 -DE/DX = 0.0 ! ! D75 D(11,4,13,32) -71.7184 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -64.0375 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.3398 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 174.2777 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 175.5658 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -64.057 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 53.8809 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 54.6116 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.9889 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -67.0732 -DE/DX = 0.0 ! ! D85 D(4,5,18,35) 169.586 -DE/DX = 0.0 ! ! D86 D(6,5,18,35) -70.3925 -DE/DX = 0.0 ! ! D87 D(25,5,18,35) 50.9125 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -179.528 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 61.9141 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -61.1247 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 57.8356 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -60.7223 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) 176.2389 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -58.3865 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -176.9444 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 60.0168 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -58.7738 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 63.1298 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -178.313 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 178.4931 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -60.5785 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 56.1259 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -61.6154 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 59.313 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 176.0174 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 61.4442 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) -177.6274 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -60.9229 -DE/DX = 0.0 ! ! D109 D(3,7,19,36) 174.9055 -DE/DX = 0.0 ! ! D110 D(6,7,19,36) 52.9097 -DE/DX = 0.0 ! ! D111 D(8,7,19,36) -65.5469 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 63.3643 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -173.5426 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -56.3625 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -56.235 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 66.8581 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -175.9618 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -174.1532 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -51.0601 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 66.12 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -60.609 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 60.6724 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -179.4764 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -48.6741 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -166.3629 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 69.4584 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -170.3511 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 71.9601 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -52.2186 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 70.3819 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -47.3069 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -171.4856 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 29.2287 -DE/DX = 0.0 ! ! D134 D(9,10,12,31) -169.456 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 148.1047 -DE/DX = 0.0 ! ! D136 D(20,10,12,31) -50.58 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -89.8297 -DE/DX = 0.0 ! ! D138 D(29,10,12,31) 71.4856 -DE/DX = 0.0 ! ! D139 D(9,10,20,37) -133.7999 -DE/DX = 0.0 ! ! D140 D(12,10,20,37) 108.2481 -DE/DX = 0.0 ! ! D141 D(29,10,20,37) -11.2103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.687525 -0.818314 -2.123911 2 6 0 -4.973666 -3.572439 1.407256 3 6 0 -3.795685 -6.706452 0.602540 4 6 0 -5.199217 -2.857281 -0.928002 5 6 0 -6.071159 -4.088158 -1.180256 6 6 0 -5.670982 -5.171883 -0.162516 7 6 0 -4.214173 -5.619403 -0.391136 8 6 0 -3.370084 -4.347844 -0.154894 9 6 0 -3.740321 -3.254260 -1.159079 10 6 0 -2.825390 -2.045724 -1.060769 11 6 0 -5.425722 -2.377393 0.540008 12 7 0 -3.388433 -0.972732 -1.882571 13 7 0 -5.546103 -1.795013 -1.855359 14 7 0 -5.117347 0.296286 -2.718840 15 8 0 -5.782075 -4.705830 1.176677 16 8 0 -3.609908 -3.901835 1.166385 17 8 0 -5.075730 -3.231718 2.720589 18 8 0 -7.426663 -3.708771 -1.084940 19 8 0 -4.008317 -6.183203 -1.671874 20 8 0 -1.562300 -2.363954 -1.573316 21 8 0 -4.810702 -1.242518 0.898114 22 8 0 -4.717726 -7.773046 0.687195 23 1 0 -3.621812 -6.261062 1.579824 24 1 0 -2.855245 -7.122861 0.239648 25 1 0 -5.884744 -4.461141 -2.194047 26 1 0 -6.346234 -6.021527 -0.254950 27 1 0 -2.307316 -4.579127 -0.225525 28 1 0 -3.617697 -3.639156 -2.175809 29 1 0 -2.781305 -1.699608 -0.028941 30 1 0 -6.525507 -2.348848 0.669724 31 1 0 -2.789224 -0.178652 -2.030041 32 1 0 -6.530308 -1.599005 -1.944219 33 1 0 -6.091196 0.435358 -2.911456 34 1 0 -4.481511 1.028244 -2.972422 35 1 0 -7.975844 -4.427326 -1.398956 36 1 0 -4.317180 -5.602816 -2.365899 37 1 0 -0.890426 -2.048718 -0.970409 38 1 0 -5.376317 -7.549396 1.344532 39 1 0 -4.946879 -2.265883 2.687429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487340 0.000000 3 C 6.549740 3.443435 0.000000 4 C 2.418557 2.452703 4.373623 0.000000 5 C 3.673801 2.857564 3.900206 1.529370 0.000000 6 C 4.875226 2.347052 2.541053 2.483126 1.539609 7 C 5.126113 2.828622 1.531078 2.981250 2.532947 8 C 4.250913 2.369185 2.513538 2.482982 2.900794 9 C 2.786024 2.865040 3.876080 1.529498 2.475609 10 C 2.470699 3.610691 5.042861 2.512231 3.836773 11 C 3.173661 1.544218 4.626196 1.560978 2.510501 12 N 1.330312 4.482678 6.262362 2.782385 4.170869 13 N 1.327863 3.759199 5.764327 1.452148 2.447440 14 N 1.334548 5.657945 7.862359 3.627504 4.743453 15 O 5.215813 1.411123 2.877128 2.861212 2.453614 16 O 4.636314 1.423501 2.866760 2.829037 3.405759 17 O 5.426270 1.360644 4.265961 3.669833 4.115940 18 O 4.115469 3.499546 5.001768 2.389808 1.410819 19 O 5.426573 4.150787 2.343494 3.610172 2.980976 20 O 3.529757 4.688460 5.345994 3.726522 4.843262 21 O 3.054138 2.390463 5.565268 2.468422 3.742465 22 O 7.501435 4.269554 1.412427 5.196676 4.347131 23 H 6.669101 3.014297 1.087974 4.512551 4.282388 24 H 6.977892 4.296105 1.090648 5.005276 4.644099 25 H 3.835160 3.819586 4.150480 2.155269 1.096193 26 H 5.772154 3.262653 2.776638 3.432360 2.160965 27 H 4.838696 3.284633 2.725151 3.438214 3.913959 28 H 3.017345 3.831639 4.142368 2.160915 2.685555 29 H 2.966353 3.221274 5.147448 2.827510 4.225380 30 H 3.677650 2.109345 5.142485 2.137821 2.579545 31 H 2.005374 5.301376 7.110248 3.767972 5.174695 32 H 2.009383 4.189267 6.328520 2.094698 2.643925 33 H 2.040150 5.996881 8.283899 3.946034 4.843517 34 H 2.042594 6.371034 8.548464 4.448827 5.649462 35 H 4.935947 4.197467 5.164701 3.224360 1.946969 36 H 4.804911 4.334755 3.209611 3.222343 2.603148 37 H 4.154807 4.964661 5.710445 4.384205 5.571656 38 H 7.603420 3.997781 1.938944 5.216485 4.340222 39 H 5.031075 1.829385 5.038915 3.672162 4.420823 6 7 8 9 10 6 C 0.000000 7 C 1.541049 0.000000 8 C 2.444019 1.544396 0.000000 9 C 2.897907 2.531437 1.530160 0.000000 10 C 4.321703 3.892082 2.533191 1.518987 0.000000 11 C 2.891862 3.584063 2.931077 2.548798 3.071517 12 N 5.079517 4.949523 3.791647 2.419222 1.464135 13 N 3.779492 4.306268 3.760795 2.423851 2.845436 14 N 6.061532 6.421005 5.585220 4.115267 3.672503 15 O 1.422317 2.398118 2.778297 3.425138 4.563366 16 O 2.761707 2.396049 1.414998 2.417467 3.003469 17 O 3.525743 4.015738 3.524680 4.103127 4.557332 18 O 2.464545 3.801575 4.210609 3.714996 4.892650 19 O 2.462800 1.414404 2.465180 2.985547 4.346435 20 O 5.172629 4.362101 3.035758 2.389145 1.399775 21 O 4.159919 4.601645 3.581516 3.069995 2.902383 22 O 2.897715 2.460598 3.775879 4.978301 6.280010 23 H 2.901922 2.155759 2.594806 4.068967 5.037468 24 H 3.449119 2.122489 2.849815 4.207835 5.241116 25 H 2.162861 2.717143 3.239521 2.669508 4.059336 26 H 1.089222 2.173922 3.415947 3.907173 5.371470 27 H 3.416076 2.178464 1.089935 2.163401 2.717381 28 H 3.258616 2.731707 2.155841 1.094039 2.100022 29 H 4.519377 4.189163 2.715820 2.147991 1.089223 30 H 3.064696 4.142972 3.825267 3.452760 4.096017 31 H 6.060077 5.858179 4.608225 3.335045 2.103986 32 H 4.083915 4.892867 4.554647 3.337715 3.834900 33 H 6.258946 6.821683 6.154844 4.712824 4.499589 34 H 6.910282 7.136226 6.170580 4.709290 3.980758 35 H 2.719474 4.072704 4.771481 4.401509 5.684503 36 H 2.621713 1.977518 2.713022 2.702757 4.072064 37 H 5.767197 4.912498 3.478469 3.100134 1.937075 38 H 2.830298 2.843940 4.064872 5.233808 6.525573 39 H 4.134169 4.610913 3.860006 4.150698 4.312559 11 12 13 14 15 11 C 0.000000 12 N 3.463020 0.000000 13 N 2.468084 2.309205 0.000000 14 N 4.226552 2.301933 2.302816 0.000000 15 O 2.440073 5.387443 4.209724 6.374800 0.000000 16 O 2.452234 4.233773 4.161548 5.915367 2.316208 17 O 2.367975 5.398063 4.819199 6.483513 2.248465 18 O 2.901170 4.942614 2.791509 4.903371 2.968789 19 O 4.624462 5.251444 4.653457 6.656565 3.666483 20 O 4.403674 2.316441 4.034096 4.585571 5.554578 21 O 1.339564 3.134940 2.903047 3.942627 3.607727 22 O 5.443896 7.390196 6.548867 8.767832 3.283328 23 H 4.406608 6.325273 5.953903 7.982101 2.692213 24 H 5.405279 6.527802 6.325799 8.301416 3.909782 25 H 3.468107 4.300883 2.708806 4.847413 3.381153 26 H 3.841746 6.073555 4.589655 6.891710 2.024572 27 H 3.893345 4.113478 4.571366 6.154880 3.749156 28 H 3.498094 2.692279 2.687433 4.246355 4.130556 29 H 2.788555 2.081561 3.314968 4.083655 4.415372 30 H 1.107776 4.271902 2.764418 4.523496 2.522906 31 H 4.288442 1.005665 3.200550 2.473897 6.303613 32 H 2.827964 3.204279 1.007460 2.487694 4.466789 33 H 4.501891 3.216558 2.527256 1.002409 6.575728 34 H 4.982676 2.527152 3.217448 1.002175 7.196256 35 H 3.803279 5.763024 3.611234 5.676760 3.394713 36 H 4.480682 4.746984 4.033641 5.963575 3.937048 37 H 4.791482 2.868768 4.745823 5.140323 5.966443 38 H 5.234436 7.590678 6.586429 8.839275 2.877270 39 H 2.202985 4.998590 4.606269 5.985108 2.988857 16 17 18 19 20 16 O 0.000000 17 O 2.239026 0.000000 18 O 4.435466 4.498502 0.000000 19 O 3.663207 5.398553 4.260563 0.000000 20 O 3.750165 5.615588 6.036373 4.536450 0.000000 21 O 2.930161 2.710825 4.105869 5.626636 4.232930 22 O 4.055017 4.988639 5.195876 2.931906 6.657695 23 H 2.395209 3.548542 5.300193 3.275513 5.419532 24 H 3.435604 5.121193 5.857338 2.422076 5.254117 25 H 4.096365 5.130267 2.042962 2.599835 4.844278 26 H 3.741760 4.272125 2.684222 2.738553 6.164573 27 H 2.023088 4.261363 5.263443 2.749253 2.697885 28 H 3.352510 5.125094 3.962709 2.622730 2.492749 29 H 2.639165 3.895082 5.170225 4.930255 2.076637 30 H 3.340532 2.662210 2.395896 5.149913 5.446547 31 H 4.975214 6.092439 5.904304 6.137516 2.547447 32 H 4.848466 5.151892 2.448045 5.239225 5.040220 33 H 6.449559 6.796952 4.721593 7.048425 5.489778 34 H 6.495775 7.135177 5.888618 7.343045 4.688955 35 H 5.091023 5.177914 0.957354 4.347282 6.739544 36 H 3.983793 5.663026 3.859682 0.955990 4.325249 37 H 3.923712 5.704360 6.744723 5.225635 0.956183 38 H 4.056678 4.541611 4.985645 3.582822 7.067487 39 H 2.603345 0.974957 4.739412 5.935472 5.442328 21 22 23 24 25 21 O 0.000000 22 O 6.534595 0.000000 23 H 5.202305 2.069761 0.000000 24 H 6.231840 2.022838 1.768161 0.000000 25 H 4.590704 4.542268 4.754227 4.710148 0.000000 26 H 5.150373 2.570505 3.293365 3.693856 2.531377 27 H 4.320008 4.104175 2.795727 2.643331 4.084972 28 H 4.076290 5.147418 4.580304 4.307200 2.411534 29 H 2.277458 6.414767 4.909322 5.430404 4.684558 30 H 2.053457 5.717543 4.956323 6.037134 3.615735 31 H 3.713796 8.293209 7.121800 7.306018 5.286668 32 H 3.341106 6.951876 6.527863 6.984866 2.944655 33 H 4.355199 9.067227 8.432763 8.804971 4.953080 34 H 4.499531 9.534742 8.636898 8.910817 5.719116 35 H 5.043576 5.114802 5.585097 6.014272 2.237412 36 H 5.468962 3.767190 4.060240 3.352114 1.946846 37 H 4.417002 7.082641 5.630985 5.574198 5.679814 38 H 6.347907 0.957002 2.189396 2.785409 4.724125 39 H 2.065785 5.863642 4.352476 5.827247 5.433927 26 27 28 29 30 26 H 0.000000 27 H 4.288852 0.000000 28 H 4.100037 2.530663 0.000000 29 H 5.607030 2.924883 3.011717 0.000000 30 H 3.791533 4.854766 4.268174 3.863767 0.000000 31 H 7.066998 4.780449 3.561278 2.513518 5.094928 32 H 4.737743 5.446898 3.563587 4.211109 2.719372 33 H 6.986660 6.832059 4.822969 4.880814 4.556894 34 H 7.782102 6.611746 4.813044 4.358435 5.371024 35 H 2.550658 5.790699 4.496460 6.025000 3.271541 36 H 2.957784 3.109453 2.093172 4.801595 4.967899 37 H 6.786821 2.994227 3.379422 2.140949 5.876585 38 H 2.415258 4.550422 5.547569 6.545268 5.368584 39 H 4.971987 4.561106 5.225293 3.519808 2.563218 31 32 33 34 35 31 H 0.000000 32 H 4.002559 0.000000 33 H 3.472307 2.294995 0.000000 34 H 2.282217 3.486720 1.716484 0.000000 35 H 6.734280 3.222775 5.430032 6.667039 0.000000 36 H 5.645264 4.594154 6.316985 6.660768 3.962648 37 H 2.867997 5.740978 6.081637 5.135333 7.486293 38 H 8.509328 6.895994 9.076386 9.644308 4.902203 39 H 5.591649 4.940055 6.320892 6.565193 5.526754 36 37 38 39 36 H 0.000000 37 H 5.130463 0.000000 38 H 4.321834 7.465897 0.000000 39 H 6.088331 5.466420 5.468391 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119922 0.081659 0.597296 2 6 0 0.821131 0.921673 -1.377216 3 6 0 3.293331 -1.077591 -0.054940 4 6 0 -0.744819 0.519093 0.467095 5 6 0 0.339987 0.985915 1.438818 6 6 0 1.709307 0.722519 0.786146 7 6 0 1.931726 -0.788788 0.582887 8 6 0 0.805169 -1.226669 -0.378512 9 6 0 -0.569790 -0.984442 0.247751 10 6 0 -1.698044 -1.545611 -0.600455 11 6 0 -0.586991 1.304976 -0.872356 12 7 0 -2.969026 -1.070486 -0.050409 13 7 0 -2.062185 0.758251 1.029309 14 7 0 -4.347865 0.516273 0.887618 15 8 0 1.821060 1.357171 -0.481811 16 8 0 0.936711 -0.483236 -1.575267 17 8 0 1.036783 1.513560 -2.583250 18 8 0 0.120364 2.346272 1.741480 19 8 0 1.926364 -1.512164 1.798304 20 8 0 -1.693750 -2.943648 -0.530859 21 8 0 -1.524871 1.089665 -1.804264 22 8 0 4.364656 -0.420901 0.590019 23 1 0 3.261567 -0.827794 -1.113372 24 1 0 3.468278 -2.149689 0.042594 25 1 0 0.267071 0.406888 2.366746 26 1 0 2.495387 1.139005 1.414654 27 1 0 0.918402 -2.278167 -0.642115 28 1 0 -0.628732 -1.508045 1.206546 29 1 0 -1.608670 -1.178958 -1.622211 30 1 0 -0.488708 2.367731 -0.575606 31 1 0 -3.794327 -1.506346 -0.424928 32 1 0 -2.211585 1.678091 1.412126 33 1 0 -4.486969 1.381003 1.375178 34 1 0 -5.160801 -0.000778 0.611667 35 1 0 0.690178 2.601633 2.467172 36 1 0 1.140220 -1.332304 2.311669 37 1 0 -1.787859 -3.302046 -1.412324 38 1 0 4.464269 0.446857 0.198963 39 1 0 0.130765 1.584481 -2.936296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926181 0.2582227 0.2448484 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27492 -19.27003 -19.26605 -19.26556 -19.25779 Alpha occ. eigenvalues -- -19.25199 -19.24682 -19.13080 -14.49182 -14.49030 Alpha occ. eigenvalues -- -14.49006 -10.45562 -10.41520 -10.38760 -10.35745 Alpha occ. eigenvalues -- -10.35036 -10.34815 -10.34740 -10.34195 -10.32529 Alpha occ. eigenvalues -- -10.31058 -10.30073 -1.21513 -1.17469 -1.15649 Alpha occ. eigenvalues -- -1.15158 -1.14598 -1.12643 -1.12100 -1.11808 Alpha occ. eigenvalues -- -1.05134 -1.03615 -1.00951 -0.93861 -0.88402 Alpha occ. eigenvalues -- -0.86484 -0.81514 -0.80643 -0.77364 -0.75087 Alpha occ. eigenvalues -- -0.73740 -0.72325 -0.70082 -0.68519 -0.67266 Alpha occ. eigenvalues -- -0.65465 -0.65228 -0.63576 -0.63000 -0.61526 Alpha occ. eigenvalues -- -0.60744 -0.59743 -0.59287 -0.58552 -0.57306 Alpha occ. eigenvalues -- -0.56095 -0.55884 -0.54325 -0.53456 -0.52825 Alpha occ. eigenvalues -- -0.51874 -0.50823 -0.50648 -0.48162 -0.47907 Alpha occ. eigenvalues -- -0.47307 -0.45743 -0.45282 -0.44368 -0.44141 Alpha occ. eigenvalues -- -0.43303 -0.42725 -0.41481 -0.41176 -0.40320 Alpha occ. eigenvalues -- -0.39432 -0.38260 -0.37578 -0.37452 -0.36519 Alpha occ. eigenvalues -- -0.35038 -0.33612 -0.27319 -0.26705 Alpha virt. eigenvalues -- 0.06884 0.08925 0.09725 0.11031 0.11336 Alpha virt. eigenvalues -- 0.12434 0.13148 0.14699 0.15029 0.15990 Alpha virt. eigenvalues -- 0.17172 0.17238 0.18107 0.18473 0.19161 Alpha virt. eigenvalues -- 0.19804 0.20095 0.21414 0.22000 0.22300 Alpha virt. eigenvalues -- 0.23042 0.23828 0.24107 0.24398 0.25242 Alpha virt. eigenvalues -- 0.25707 0.26377 0.26951 0.28110 0.28233 Alpha virt. eigenvalues -- 0.28916 0.29460 0.30105 0.31317 0.31594 Alpha virt. eigenvalues -- 0.31934 0.32659 0.33321 0.33713 0.34463 Alpha virt. eigenvalues -- 0.34719 0.35449 0.35791 0.36454 0.36818 Alpha virt. eigenvalues -- 0.37108 0.37472 0.37854 0.38667 0.39250 Alpha virt. eigenvalues -- 0.39742 0.39943 0.40208 0.40646 0.41302 Alpha virt. eigenvalues -- 0.42106 0.42169 0.42764 0.43222 0.43957 Alpha virt. eigenvalues -- 0.44059 0.44482 0.45067 0.45461 0.45834 Alpha virt. eigenvalues -- 0.46715 0.47021 0.47539 0.47761 0.48136 Alpha virt. eigenvalues -- 0.48757 0.48998 0.49593 0.49817 0.49987 Alpha virt. eigenvalues -- 0.50589 0.51025 0.51313 0.51392 0.52033 Alpha virt. eigenvalues -- 0.52668 0.52941 0.53842 0.54068 0.54432 Alpha virt. eigenvalues -- 0.55070 0.55761 0.56027 0.56761 0.57370 Alpha virt. eigenvalues -- 0.57987 0.58724 0.58878 0.59577 0.60890 Alpha virt. eigenvalues -- 0.61241 0.61839 0.62155 0.63114 0.63781 Alpha virt. eigenvalues -- 0.64478 0.65573 0.65895 0.66765 0.67407 Alpha virt. eigenvalues -- 0.68468 0.68655 0.69711 0.70426 0.70969 Alpha virt. eigenvalues -- 0.71422 0.72037 0.72442 0.72736 0.73286 Alpha virt. eigenvalues -- 0.74131 0.74745 0.75003 0.75924 0.76867 Alpha virt. eigenvalues -- 0.77970 0.78426 0.78906 0.80175 0.80901 Alpha virt. eigenvalues -- 0.81375 0.81536 0.82646 0.83657 0.83898 Alpha virt. eigenvalues -- 0.84275 0.84900 0.85552 0.86123 0.86687 Alpha virt. eigenvalues -- 0.88044 0.88207 0.89020 0.89518 0.90050 Alpha virt. eigenvalues -- 0.91317 0.91951 0.92389 0.92534 0.93285 Alpha virt. eigenvalues -- 0.93928 0.94577 0.95655 0.96077 0.96896 Alpha virt. eigenvalues -- 0.97746 0.98132 0.98600 0.99136 0.99784 Alpha virt. eigenvalues -- 1.00942 1.01325 1.02037 1.03198 1.03651 Alpha virt. eigenvalues -- 1.03936 1.05659 1.06651 1.06763 1.07315 Alpha virt. eigenvalues -- 1.07997 1.09263 1.09613 1.10210 1.10351 Alpha virt. eigenvalues -- 1.10661 1.12575 1.12940 1.13803 1.13910 Alpha virt. eigenvalues -- 1.15315 1.15618 1.16914 1.17323 1.17898 Alpha virt. eigenvalues -- 1.18624 1.19766 1.20349 1.20794 1.21355 Alpha virt. eigenvalues -- 1.22630 1.23311 1.23941 1.24245 1.25358 Alpha virt. eigenvalues -- 1.26536 1.27249 1.27318 1.27943 1.28702 Alpha virt. eigenvalues -- 1.28922 1.29824 1.30383 1.31644 1.32642 Alpha virt. eigenvalues -- 1.33237 1.33298 1.33773 1.35055 1.35390 Alpha virt. eigenvalues -- 1.36181 1.36621 1.37154 1.37864 1.38739 Alpha virt. eigenvalues -- 1.39717 1.40012 1.40916 1.41893 1.42739 Alpha virt. eigenvalues -- 1.42996 1.43669 1.44261 1.44801 1.45197 Alpha virt. eigenvalues -- 1.46454 1.46636 1.47193 1.47594 1.48090 Alpha virt. eigenvalues -- 1.49570 1.50338 1.50737 1.51407 1.51934 Alpha virt. eigenvalues -- 1.52694 1.53016 1.54209 1.54636 1.55991 Alpha virt. eigenvalues -- 1.56329 1.57792 1.58097 1.59584 1.60017 Alpha virt. eigenvalues -- 1.61012 1.61445 1.62077 1.64676 1.66028 Alpha virt. eigenvalues -- 1.66176 1.66755 1.67207 1.67889 1.67994 Alpha virt. eigenvalues -- 1.68913 1.69994 1.71615 1.72814 1.73357 Alpha virt. eigenvalues -- 1.74752 1.75339 1.75978 1.76971 1.78053 Alpha virt. eigenvalues -- 1.80194 1.80707 1.81243 1.82303 1.83246 Alpha virt. eigenvalues -- 1.84046 1.84946 1.85856 1.86243 1.87005 Alpha virt. eigenvalues -- 1.88530 1.90786 1.91782 1.93272 1.94723 Alpha virt. eigenvalues -- 1.95358 1.95630 1.96431 1.97246 1.97594 Alpha virt. eigenvalues -- 1.98059 2.00256 2.01868 2.02148 2.02738 Alpha virt. eigenvalues -- 2.03398 2.04959 2.05309 2.06000 2.07501 Alpha virt. eigenvalues -- 2.07841 2.08447 2.09598 2.10399 2.11080 Alpha virt. eigenvalues -- 2.11605 2.12603 2.13689 2.14941 2.15464 Alpha virt. eigenvalues -- 2.16043 2.16317 2.17323 2.18701 2.19831 Alpha virt. eigenvalues -- 2.20036 2.20501 2.22930 2.23455 2.24289 Alpha virt. eigenvalues -- 2.24594 2.25546 2.26601 2.26935 2.28921 Alpha virt. eigenvalues -- 2.29436 2.30039 2.30761 2.31215 2.31996 Alpha virt. eigenvalues -- 2.32411 2.33468 2.33945 2.35408 2.35720 Alpha virt. eigenvalues -- 2.37190 2.38123 2.39336 2.40180 2.41035 Alpha virt. eigenvalues -- 2.41813 2.42573 2.43964 2.45044 2.45624 Alpha virt. eigenvalues -- 2.46924 2.47360 2.49208 2.50769 2.52903 Alpha virt. eigenvalues -- 2.53601 2.54883 2.55950 2.57172 2.58297 Alpha virt. eigenvalues -- 2.59296 2.60165 2.60902 2.62134 2.63893 Alpha virt. eigenvalues -- 2.64591 2.66012 2.66524 2.67276 2.68794 Alpha virt. eigenvalues -- 2.69270 2.71594 2.72928 2.73222 2.74662 Alpha virt. eigenvalues -- 2.74929 2.76439 2.77283 2.78151 2.79625 Alpha virt. eigenvalues -- 2.80946 2.81565 2.83165 2.83605 2.85039 Alpha virt. eigenvalues -- 2.85891 2.86484 2.87063 2.87678 2.89191 Alpha virt. eigenvalues -- 2.90001 2.90514 2.92084 2.92261 2.92981 Alpha virt. eigenvalues -- 2.93295 2.94112 2.96048 2.96453 2.97128 Alpha virt. eigenvalues -- 2.98197 2.99807 3.00099 3.01143 3.01439 Alpha virt. eigenvalues -- 3.02611 3.04263 3.04704 3.05073 3.05836 Alpha virt. eigenvalues -- 3.06787 3.07486 3.07904 3.08614 3.09795 Alpha virt. eigenvalues -- 3.10367 3.11119 3.12123 3.13277 3.13636 Alpha virt. eigenvalues -- 3.14300 3.15402 3.15822 3.16890 3.17263 Alpha virt. eigenvalues -- 3.17554 3.18722 3.18905 3.20001 3.20531 Alpha virt. eigenvalues -- 3.21103 3.22165 3.22649 3.23063 3.23846 Alpha virt. eigenvalues -- 3.24259 3.24543 3.25210 3.26377 3.27622 Alpha virt. eigenvalues -- 3.28327 3.28867 3.29754 3.30354 3.31222 Alpha virt. eigenvalues -- 3.32012 3.32823 3.33476 3.34072 3.34544 Alpha virt. eigenvalues -- 3.35305 3.36617 3.37147 3.37820 3.38350 Alpha virt. eigenvalues -- 3.38704 3.39427 3.40235 3.40769 3.41258 Alpha virt. eigenvalues -- 3.42407 3.42575 3.42688 3.44211 3.44258 Alpha virt. eigenvalues -- 3.44840 3.45932 3.46324 3.46627 3.47147 Alpha virt. eigenvalues -- 3.47760 3.47809 3.48392 3.48956 3.49622 Alpha virt. eigenvalues -- 3.49995 3.51067 3.51843 3.52298 3.52722 Alpha virt. eigenvalues -- 3.54104 3.55029 3.55341 3.56167 3.56432 Alpha virt. eigenvalues -- 3.56890 3.57388 3.58998 3.59345 3.60177 Alpha virt. eigenvalues -- 3.60522 3.62039 3.62204 3.62484 3.63547 Alpha virt. eigenvalues -- 3.64098 3.65203 3.65985 3.66827 3.67808 Alpha virt. eigenvalues -- 3.68494 3.69211 3.70182 3.71070 3.71484 Alpha virt. eigenvalues -- 3.72564 3.73168 3.74028 3.74907 3.76184 Alpha virt. eigenvalues -- 3.76669 3.77561 3.78829 3.79280 3.79497 Alpha virt. eigenvalues -- 3.79773 3.80585 3.81354 3.82110 3.82774 Alpha virt. eigenvalues -- 3.83315 3.85123 3.85294 3.86446 3.86947 Alpha virt. eigenvalues -- 3.87607 3.88300 3.88355 3.89597 3.90047 Alpha virt. eigenvalues -- 3.91051 3.92364 3.93419 3.93810 3.94146 Alpha virt. eigenvalues -- 3.94771 3.95561 3.96280 3.97360 3.98196 Alpha virt. eigenvalues -- 3.98638 3.99202 4.00475 4.00915 4.02008 Alpha virt. eigenvalues -- 4.02364 4.03519 4.04115 4.04730 4.05911 Alpha virt. eigenvalues -- 4.05958 4.06675 4.07511 4.07830 4.09990 Alpha virt. eigenvalues -- 4.10434 4.10730 4.11236 4.13452 4.13617 Alpha virt. eigenvalues -- 4.13891 4.14257 4.14832 4.15977 4.16607 Alpha virt. eigenvalues -- 4.17414 4.17707 4.18327 4.19382 4.19552 Alpha virt. eigenvalues -- 4.20803 4.21668 4.22044 4.22643 4.23565 Alpha virt. eigenvalues -- 4.23987 4.25502 4.26142 4.26394 4.26924 Alpha virt. eigenvalues -- 4.27657 4.28163 4.29192 4.30313 4.31257 Alpha virt. eigenvalues -- 4.31504 4.32720 4.33620 4.34407 4.35403 Alpha virt. eigenvalues -- 4.36062 4.36604 4.37394 4.39290 4.39894 Alpha virt. eigenvalues -- 4.40624 4.40985 4.42368 4.43197 4.43610 Alpha virt. eigenvalues -- 4.44631 4.45384 4.46235 4.46926 4.48180 Alpha virt. eigenvalues -- 4.48614 4.49600 4.50286 4.52037 4.54863 Alpha virt. eigenvalues -- 4.56119 4.56447 4.56923 4.57882 4.58160 Alpha virt. eigenvalues -- 4.59697 4.60797 4.61303 4.62203 4.62791 Alpha virt. eigenvalues -- 4.63500 4.65588 4.65846 4.66599 4.67926 Alpha virt. eigenvalues -- 4.69005 4.70060 4.70973 4.72290 4.73457 Alpha virt. eigenvalues -- 4.74274 4.74844 4.75754 4.77180 4.78546 Alpha virt. eigenvalues -- 4.80165 4.81932 4.82436 4.84271 4.86422 Alpha virt. eigenvalues -- 4.87160 4.87829 4.89060 4.89413 4.90667 Alpha virt. eigenvalues -- 4.91759 4.92419 4.93022 4.93471 4.94420 Alpha virt. eigenvalues -- 4.95470 4.97266 4.98467 4.99619 5.00905 Alpha virt. eigenvalues -- 5.01981 5.02610 5.03302 5.04294 5.04527 Alpha virt. eigenvalues -- 5.06483 5.07261 5.07615 5.09458 5.09766 Alpha virt. eigenvalues -- 5.10235 5.11373 5.12325 5.12838 5.13963 Alpha virt. eigenvalues -- 5.14519 5.15179 5.16228 5.17857 5.18305 Alpha virt. eigenvalues -- 5.19271 5.20722 5.22260 5.24037 5.25298 Alpha virt. eigenvalues -- 5.25425 5.25882 5.27163 5.28101 5.28952 Alpha virt. eigenvalues -- 5.29428 5.31450 5.32173 5.33069 5.33522 Alpha virt. eigenvalues -- 5.34941 5.36797 5.38099 5.38315 5.41498 Alpha virt. eigenvalues -- 5.42771 5.42821 5.44759 5.45392 5.45872 Alpha virt. eigenvalues -- 5.48657 5.49500 5.50964 5.52172 5.52478 Alpha virt. eigenvalues -- 5.54275 5.57376 5.58614 5.59679 5.60410 Alpha virt. eigenvalues -- 5.61806 5.63469 5.63711 5.65131 5.65572 Alpha virt. eigenvalues -- 5.67317 5.68266 5.68774 5.69981 5.70918 Alpha virt. eigenvalues -- 5.72136 5.74222 5.75266 5.76266 5.77568 Alpha virt. eigenvalues -- 5.77939 5.78636 5.80519 5.81204 5.82863 Alpha virt. eigenvalues -- 5.83324 5.83417 5.84774 5.85293 5.86399 Alpha virt. eigenvalues -- 5.87188 5.87546 5.89612 5.90991 5.91726 Alpha virt. eigenvalues -- 5.93558 5.95182 5.96577 5.98735 5.99690 Alpha virt. eigenvalues -- 6.02004 6.03197 6.05105 6.05624 6.06607 Alpha virt. eigenvalues -- 6.09993 6.11441 6.12704 6.15276 6.16750 Alpha virt. eigenvalues -- 6.18611 6.20402 6.23187 6.24108 6.26774 Alpha virt. eigenvalues -- 6.27837 6.29780 6.38342 6.41568 6.41759 Alpha virt. eigenvalues -- 6.46055 6.48332 6.56976 6.62042 6.62543 Alpha virt. eigenvalues -- 6.63274 6.64571 6.66509 6.67718 6.68079 Alpha virt. eigenvalues -- 6.73307 6.75199 6.77151 6.77726 6.78196 Alpha virt. eigenvalues -- 6.78647 6.80929 6.81466 6.82510 6.83997 Alpha virt. eigenvalues -- 6.84712 6.85090 6.85734 6.86350 6.86877 Alpha virt. eigenvalues -- 6.87245 6.89739 6.90452 6.91391 6.93287 Alpha virt. eigenvalues -- 6.95212 7.00782 7.02206 7.02802 7.03837 Alpha virt. eigenvalues -- 7.04831 7.07056 7.08547 7.10041 7.10737 Alpha virt. eigenvalues -- 7.15987 7.16286 7.17432 7.18188 7.20584 Alpha virt. eigenvalues -- 7.22692 7.23570 7.24912 7.26261 7.27441 Alpha virt. eigenvalues -- 7.42344 7.47251 7.48462 7.49262 7.50455 Alpha virt. eigenvalues -- 7.53005 7.55164 7.59241 7.60023 7.61793 Alpha virt. eigenvalues -- 7.64942 7.68286 7.70814 7.76551 23.06568 Alpha virt. eigenvalues -- 23.20729 23.21642 23.32892 23.34237 23.43012 Alpha virt. eigenvalues -- 23.47257 23.52138 23.57707 23.65316 23.66196 Alpha virt. eigenvalues -- 32.87875 33.05510 33.57252 44.17751 44.23972 Alpha virt. eigenvalues -- 44.30703 44.44739 44.48545 44.52139 44.76716 Alpha virt. eigenvalues -- 44.80039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504067 0.004599 -0.000089 -0.142683 -0.006419 0.000304 2 C 0.004599 5.103266 0.007717 0.079800 0.180250 -0.438068 3 C -0.000089 0.007717 4.965686 0.007977 0.012906 -0.008599 4 C -0.142683 0.079800 0.007977 6.521506 -0.141706 -0.043522 5 C -0.006419 0.180250 0.012906 -0.141706 5.459337 -0.245570 6 C 0.000304 -0.438068 -0.008599 -0.043522 -0.245570 6.105095 7 C 0.000163 0.170000 -0.106146 0.023510 0.202763 -0.464265 8 C -0.009044 -0.138727 0.070963 0.112480 -0.043247 0.059377 9 C -0.032161 0.012918 -0.036900 -0.312217 0.185897 0.003189 10 C 0.025044 0.021728 -0.000573 -0.012518 -0.037260 0.007317 11 C 0.030183 -0.184513 -0.006142 -0.301377 -0.168596 0.304188 12 N 0.449110 -0.004007 0.000023 0.026499 0.004487 -0.001048 13 N 0.528970 0.004254 -0.000170 0.009920 -0.059881 0.025010 14 N 0.404671 -0.000292 -0.000000 0.012551 -0.000734 0.000161 15 O -0.000012 0.369106 0.022063 -0.045428 0.038892 0.171664 16 O -0.000666 0.242348 -0.020340 -0.039344 -0.004426 0.018481 17 O -0.000074 0.465977 -0.000585 0.021921 0.000765 -0.000833 18 O -0.001158 0.021194 -0.000136 -0.032161 0.293759 -0.071560 19 O 0.000022 -0.000497 -0.019648 -0.017214 -0.014901 0.006913 20 O 0.000904 -0.001017 0.000288 0.013191 0.000086 -0.000732 21 O 0.057928 -0.097344 -0.000127 -0.127570 -0.008152 0.008464 22 O -0.000001 -0.001477 0.301573 -0.000768 0.007209 0.007871 23 H 0.000003 0.002803 0.504794 0.001445 0.001602 -0.023017 24 H -0.000001 -0.001047 0.411308 0.000109 -0.000226 0.015991 25 H -0.000579 0.010913 0.000929 -0.101943 0.559887 -0.105296 26 H -0.000035 -0.006370 0.005141 0.001912 -0.011370 0.384712 27 H -0.000415 -0.000819 0.002337 0.013823 -0.000849 0.000638 28 H -0.000092 0.007906 -0.000410 -0.043687 0.004932 -0.012877 29 H -0.003048 -0.009332 -0.000161 -0.010652 -0.003639 0.005056 30 H -0.007023 -0.095049 -0.000152 -0.063386 -0.009817 0.009155 31 H -0.039616 -0.000131 -0.000001 0.000478 -0.000214 0.000103 32 H -0.040587 0.000969 0.000001 -0.043205 0.002613 0.001159 33 H -0.027820 0.000007 -0.000000 0.001082 -0.000105 -0.000005 34 H -0.026616 0.000002 -0.000000 -0.000019 0.000015 -0.000001 35 H 0.000170 -0.002397 -0.000195 -0.000072 -0.045716 0.015722 36 H 0.000106 0.000548 -0.003082 -0.024924 0.016867 -0.003368 37 H -0.000463 -0.000198 0.000003 -0.001636 0.000091 0.000015 38 H 0.000000 -0.001327 -0.054181 0.000057 -0.000599 0.020759 39 H -0.000698 -0.073727 -0.000030 0.015893 0.001384 -0.001004 7 8 9 10 11 12 1 C 0.000163 -0.009044 -0.032161 0.025044 0.030183 0.449110 2 C 0.170000 -0.138727 0.012918 0.021728 -0.184513 -0.004007 3 C -0.106146 0.070963 -0.036900 -0.000573 -0.006142 0.000023 4 C 0.023510 0.112480 -0.312217 -0.012518 -0.301377 0.026499 5 C 0.202763 -0.043247 0.185897 -0.037260 -0.168596 0.004487 6 C -0.464265 0.059377 0.003189 0.007317 0.304188 -0.001048 7 C 6.177536 -0.021047 0.040074 -0.013652 -0.046903 0.000627 8 C -0.021047 5.545444 -0.142609 -0.051584 0.006856 0.019937 9 C 0.040074 -0.142609 6.297915 -0.147981 -0.034675 0.013716 10 C -0.013652 -0.051584 -0.147981 5.296593 0.042039 0.129944 11 C -0.046903 0.006856 -0.034675 0.042039 5.889366 -0.015380 12 N 0.000627 0.019937 0.013716 0.129944 -0.015380 6.356212 13 N -0.011703 0.009577 -0.023827 0.023573 0.024056 -0.065221 14 N -0.000033 -0.000172 0.000516 -0.003856 -0.003006 -0.052026 15 O 0.006071 -0.027993 0.014420 0.000183 -0.066050 0.000019 16 O -0.000092 0.211652 0.010954 -0.001301 -0.036538 0.000719 17 O 0.001728 -0.006972 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-0.000127 0.301573 0.504794 0.411308 4 C -0.017214 0.013191 -0.127570 -0.000768 0.001445 0.000109 5 C -0.014901 0.000086 -0.008152 0.007209 0.001602 -0.000226 6 C 0.006913 -0.000732 0.008464 0.007871 -0.023017 0.015991 7 C 0.222240 0.002275 -0.000018 -0.099066 -0.099590 -0.039904 8 C -0.045651 0.013524 -0.014835 0.006085 0.016465 -0.019131 9 C 0.023058 -0.118633 -0.031468 -0.001868 -0.002693 0.000360 10 C 0.001378 0.347356 -0.000486 -0.000016 0.000004 -0.000239 11 C 0.001095 0.000963 0.494520 0.000178 0.000029 0.000313 12 N 0.000040 -0.089513 -0.023375 -0.000000 0.000000 0.000000 13 N 0.000759 -0.000590 0.007346 -0.000003 -0.000002 -0.000003 14 N 0.000000 -0.000009 -0.006494 -0.000000 -0.000000 -0.000000 15 O 0.002697 0.000005 0.004543 -0.003674 -0.000102 -0.000141 16 O 0.002871 -0.000191 0.005895 0.000335 0.017324 0.001502 17 O 0.000005 0.000002 -0.019300 0.000006 0.000657 -0.000010 18 O 0.000132 0.000000 0.000224 0.000002 0.000001 0.000007 19 O 7.815545 -0.000038 0.000002 -0.003189 0.001951 0.003276 20 O -0.000038 7.833790 0.001161 -0.000000 -0.000004 -0.000033 21 O 0.000002 0.001161 8.421723 -0.000000 -0.000038 0.000000 22 O -0.003189 -0.000000 -0.000000 7.873518 -0.040245 -0.026217 23 H 0.001951 -0.000004 -0.000038 -0.040245 0.547471 -0.024777 24 H 0.003276 -0.000033 0.000000 -0.026217 -0.024777 0.578430 25 H 0.002268 0.000012 -0.000500 0.000337 0.000028 -0.000100 26 H 0.006223 -0.000003 0.000045 0.025831 0.002346 -0.000153 27 H 0.007644 0.021638 0.000051 0.000258 -0.000209 0.003920 28 H 0.009069 0.005635 -0.000688 -0.000003 0.000099 0.000085 29 H -0.000115 -0.036463 0.066680 -0.000000 -0.000073 -0.000003 30 H -0.000038 0.000040 -0.038855 -0.000005 -0.000102 0.000001 31 H 0.000001 0.012445 0.000446 0.000000 -0.000000 0.000000 32 H 0.000016 0.000003 0.000551 -0.000000 -0.000001 -0.000000 33 H -0.000000 0.000011 -0.000204 0.000000 -0.000000 0.000000 34 H -0.000000 -0.000062 -0.000092 -0.000000 -0.000000 -0.000000 35 H 0.000130 -0.000000 0.000005 -0.000037 -0.000008 -0.000001 36 H 0.359858 0.000006 -0.000003 -0.001056 -0.000594 0.000230 37 H 0.000000 0.338482 0.000116 0.000000 0.000000 0.000001 38 H 0.000165 -0.000000 -0.000001 0.334520 -0.013613 0.008173 39 H -0.000001 0.000000 0.067614 -0.000000 -0.000156 -0.000002 25 26 27 28 29 30 1 C -0.000579 -0.000035 -0.000415 -0.000092 -0.003048 -0.007023 2 C 0.010913 -0.006370 -0.000819 0.007906 -0.009332 -0.095049 3 C 0.000929 0.005141 0.002337 -0.000410 -0.000161 -0.000152 4 C -0.101943 0.001912 0.013823 -0.043687 -0.010652 -0.063386 5 C 0.559887 -0.011370 -0.000849 0.004932 -0.003639 -0.009817 6 C -0.105296 0.384712 0.000638 -0.012877 0.005056 0.009155 7 C 0.016098 -0.078403 -0.028498 -0.006568 0.000283 0.001898 8 C 0.007470 0.020061 0.381173 -0.045865 -0.035848 -0.000232 9 C 0.012762 -0.006591 -0.066509 0.422130 -0.074993 0.014596 10 C -0.003484 -0.000056 0.000247 0.014485 0.460494 -0.003937 11 C -0.018850 0.005388 0.000078 -0.007013 0.002811 0.472812 12 N -0.000134 -0.000003 0.001403 -0.003211 -0.050006 0.000299 13 N -0.003102 -0.000817 -0.000137 0.001146 -0.005327 -0.021906 14 N -0.000107 0.000000 0.000001 -0.000280 0.001916 0.000348 15 O 0.004107 -0.024601 -0.001606 -0.000224 0.000504 0.004448 16 O -0.000797 -0.001275 -0.020030 0.002936 0.017125 0.007487 17 O 0.000074 0.000056 -0.000162 0.000037 -0.000153 0.008019 18 O -0.034396 -0.000865 0.000027 -0.000033 -0.000004 0.022869 19 O 0.002268 0.006223 0.007644 0.009069 -0.000115 -0.000038 20 O 0.000012 -0.000003 0.021638 0.005635 -0.036463 0.000040 21 O -0.000500 0.000045 0.000051 -0.000688 0.066680 -0.038855 22 O 0.000337 0.025831 0.000258 -0.000003 -0.000000 -0.000005 23 H 0.000028 0.002346 -0.000209 0.000099 -0.000073 -0.000102 24 H -0.000100 -0.000153 0.003920 0.000085 -0.000003 0.000001 25 H 0.562535 0.001854 -0.000330 0.001148 0.000021 0.000968 26 H 0.001854 0.567965 -0.000040 -0.000392 0.000062 0.000338 27 H -0.000330 -0.000040 0.565127 0.006431 0.001145 0.000147 28 H 0.001148 -0.000392 0.006431 0.563435 0.004562 -0.000253 29 H 0.000021 0.000062 0.001145 0.004562 0.558057 0.003688 30 H 0.000968 0.000338 0.000147 -0.000253 0.003688 0.620916 31 H 0.000001 0.000000 -0.000132 0.000162 -0.001283 0.000004 32 H -0.001069 -0.000134 0.000022 0.000275 0.000044 0.002447 33 H 0.000007 0.000000 -0.000000 0.000028 0.000032 0.000023 34 H -0.000001 0.000000 0.000000 -0.000008 0.000083 0.000005 35 H -0.008357 0.004086 -0.000009 -0.000094 0.000006 -0.000978 36 H 0.003684 -0.002914 -0.001811 0.001368 -0.000020 -0.000001 37 H -0.000003 0.000000 -0.001870 -0.001483 -0.009671 -0.000000 38 H -0.000059 -0.004557 0.000013 -0.000010 -0.000001 -0.000006 39 H 0.000038 0.000052 0.000016 0.000028 0.002515 0.005053 31 32 33 34 35 36 1 C -0.039616 -0.040587 -0.027820 -0.026616 0.000170 0.000106 2 C -0.000131 0.000969 0.000007 0.000002 -0.002397 0.000548 3 C -0.000001 0.000001 -0.000000 -0.000000 -0.000195 -0.003082 4 C 0.000478 -0.043205 0.001082 -0.000019 -0.000072 -0.024924 5 C -0.000214 0.002613 -0.000105 0.000015 -0.045716 0.016867 6 C 0.000103 0.001159 -0.000005 -0.000001 0.015722 -0.003368 7 C -0.000061 -0.000623 0.000003 0.000000 -0.000829 -0.040157 8 C -0.000714 -0.000872 -0.000021 -0.000006 -0.000441 -0.025043 9 C 0.004333 0.004754 0.000288 -0.000136 0.000128 0.036839 10 C -0.019642 0.003431 -0.000302 -0.000226 0.000070 0.000549 11 C 0.000866 -0.001230 -0.000482 0.000009 0.007853 -0.000355 12 N 0.370051 0.002430 0.004448 -0.005163 0.000000 0.000009 13 N 0.003594 0.388725 -0.004945 0.003770 0.001606 0.001005 14 N -0.008727 -0.007336 0.405038 0.404360 0.000004 0.000003 15 O -0.000000 -0.000170 0.000000 0.000000 -0.000043 -0.000092 16 O 0.000043 0.000042 0.000000 0.000000 0.000032 -0.000098 17 O -0.000000 -0.000010 0.000000 -0.000000 0.000009 -0.000001 18 O -0.000001 0.022543 -0.000095 -0.000000 0.332087 -0.000078 19 O 0.000001 0.000016 -0.000000 -0.000000 0.000130 0.359858 20 O 0.012445 0.000003 0.000011 -0.000062 -0.000000 0.000006 21 O 0.000446 0.000551 -0.000204 -0.000092 0.000005 -0.000003 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000037 -0.001056 23 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000008 -0.000594 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000230 25 H 0.000001 -0.001069 0.000007 -0.000001 -0.008357 0.003684 26 H 0.000000 -0.000134 0.000000 0.000000 0.004086 -0.002914 27 H -0.000132 0.000022 -0.000000 0.000000 -0.000009 -0.001811 28 H 0.000162 0.000275 0.000028 -0.000008 -0.000094 0.001368 29 H -0.001283 0.000044 0.000032 0.000083 0.000006 -0.000020 30 H 0.000004 0.002447 0.000023 0.000005 -0.000978 -0.000001 31 H 0.548985 -0.000327 0.000194 0.002889 0.000000 -0.000002 32 H -0.000327 0.530230 0.002537 0.000066 -0.001394 0.000017 33 H 0.000194 0.002537 0.473798 -0.029325 0.000003 -0.000000 34 H 0.002889 0.000066 -0.029325 0.478352 0.000000 0.000000 35 H 0.000000 -0.001394 0.000003 0.000000 0.516983 0.000074 36 H -0.000002 0.000017 -0.000000 0.000000 0.000074 0.498250 37 H 0.001379 -0.000006 -0.000000 0.000000 0.000000 0.000004 38 H -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000173 39 H -0.000002 -0.000034 0.000002 0.000000 0.000003 0.000001 37 38 39 1 C -0.000463 0.000000 -0.000698 2 C -0.000198 -0.001327 -0.073727 3 C 0.000003 -0.054181 -0.000030 4 C -0.001636 0.000057 0.015893 5 C 0.000091 -0.000599 0.001384 6 C 0.000015 0.020759 -0.001004 7 C 0.000073 -0.004239 -0.000099 8 C 0.005460 -0.002602 -0.001669 9 C 0.022690 0.000214 0.003649 10 C -0.069420 0.000000 -0.003520 11 C 0.000239 0.000327 -0.047556 12 N 0.009410 -0.000000 0.000242 13 N -0.000054 0.000003 -0.000783 14 N 0.000013 -0.000000 0.000026 15 O 0.000001 0.003255 0.006794 16 O -0.000039 0.000358 0.003178 17 O -0.000000 -0.000028 0.330644 18 O -0.000000 -0.000008 -0.000012 19 O 0.000000 0.000165 -0.000001 20 O 0.338482 -0.000000 0.000000 21 O 0.000116 -0.000001 0.067614 22 O 0.000000 0.334520 -0.000000 23 H 0.000000 -0.013613 -0.000156 24 H 0.000001 0.008173 -0.000002 25 H -0.000003 -0.000059 0.000038 26 H 0.000000 -0.004557 0.000052 27 H -0.001870 0.000013 0.000016 28 H -0.001483 -0.000010 0.000028 29 H -0.009671 -0.000001 0.002515 30 H -0.000000 -0.000006 0.005053 31 H 0.001379 -0.000000 -0.000002 32 H -0.000006 0.000000 -0.000034 33 H -0.000000 -0.000000 0.000002 34 H 0.000000 -0.000000 0.000000 35 H 0.000000 0.000005 0.000003 36 H 0.000004 0.000173 0.000001 37 H 0.499748 0.000000 -0.000006 38 H 0.000000 0.514041 -0.000009 39 H -0.000006 -0.000009 0.477316 Mulliken charges: 1 1 C 0.333057 2 C 0.350037 3 C -0.056040 4 C 0.641878 5 C -0.170315 6 C 0.248420 7 C 0.176600 8 C 0.149295 9 C -0.095793 10 C -0.004998 11 C -0.157051 12 N -0.080448 13 N -0.204150 14 N -0.194247 15 O -0.373209 16 O -0.370243 17 O -0.353936 18 O -0.353509 19 O -0.366065 20 O -0.344524 21 O -0.767763 22 O -0.380097 23 H 0.108203 24 H 0.088283 25 H 0.093967 26 H 0.112505 27 H 0.117288 28 H 0.077292 29 H 0.115708 30 H 0.066181 31 H 0.124875 32 H 0.134122 33 H 0.175803 34 H 0.172105 35 H 0.181595 36 H 0.184009 37 H 0.207125 38 H 0.199179 39 H 0.214861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333057 2 C 0.350037 3 C 0.140445 4 C 0.641878 5 C -0.076348 6 C 0.360924 7 C 0.176600 8 C 0.266582 9 C -0.018501 10 C 0.110710 11 C -0.090870 12 N 0.044428 13 N -0.070029 14 N 0.153661 15 O -0.373209 16 O -0.370243 17 O -0.139074 18 O -0.171914 19 O -0.182056 20 O -0.137399 21 O -0.767763 22 O -0.180917 Electronic spatial extent (au): = 5150.0162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7495 Y= -2.4103 Z= 8.4160 Tot= 14.6522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3925 YY= -127.8308 ZZ= -130.9113 XY= 8.7879 XZ= -11.0279 YZ= 25.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.6523 YY= -9.7859 ZZ= -12.8664 XY= 8.7879 XZ= -11.0279 YZ= 25.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.2078 YYY= -10.4551 ZZZ= 50.9388 XYY= -19.6294 XXY= 24.0884 XXZ= 19.1943 XZZ= -15.8853 YZZ= -2.7571 YYZ= 0.9547 XYZ= -14.1773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2710.7426 YYYY= -1429.9638 ZZZZ= -1159.7819 XXXY= 147.5384 XXXZ= -289.6657 YYYX= 13.2093 YYYZ= 154.2290 ZZZX= 20.4788 ZZZY= 98.6205 XXYY= -771.5893 XXZZ= -856.2849 YYZZ= -373.1945 XXYZ= 187.0200 YYXZ= 27.4780 ZZXY= 48.0639 N-N= 2.257315028824D+03 E-N=-7.320063379982D+03 KE= 1.190332973983D+03 1\1\GINC-AX4\FOpt\RwB97XD\def2TZVPP\C11H17N3O8\RZEPA\12-Jul-2017\0\\# wB97XD/Def2tzvpp scrf(cpcm,solvent=chloroform) opt freq\\TETXHB\\0,1\C ,-4.6875245018,-0.8183135062,-2.123910847\C,-4.9736655923,-3.572438594 3,1.4072558165\C,-3.7956847321,-6.7064520609,0.6025399224\C,-5.1992165 78,-2.8572812326,-0.9280021978\C,-6.0711589565,-4.0881580817,-1.180255 6641\C,-5.6709815558,-5.1718830079,-0.1625157452\C,-4.2141729484,-5.61 94029127,-0.3911357165\C,-3.3700843387,-4.3478438598,-0.1548941645\C,- 3.7403211943,-3.2542597029,-1.1590793517\C,-2.8253901944,-2.0457242529 ,-1.0607685068\C,-5.4257221446,-2.3773925212,0.5400076591\N,-3.3884327 386,-0.972731547,-1.8825713261\N,-5.5461029681,-1.7950131574,-1.855358 8202\N,-5.1173472725,0.2962855187,-2.7188403283\O,-5.7820745622,-4.705 8299001,1.1766772762\O,-3.6099083249,-3.9018345523,1.1663853222\O,-5.0 75729828,-3.2317180628,2.7205894531\O,-7.4266630749,-3.7087710365,-1.0 849398442\O,-4.0083167287,-6.1832029727,-1.6718742809\O,-1.5623001084, -2.3639535379,-1.5733156059\O,-4.810701948,-1.2425176453,0.8981142627\ O,-4.7177263216,-7.7730460173,0.6871950983\H,-3.6218118663,-6.26106194 42,1.5798235082\H,-2.8552450653,-7.1228613194,0.2396482641\H,-5.884744 0988,-4.4611414576,-2.1940470842\H,-6.3462344315,-6.0215265738,-0.2549 50189\H,-2.307315702,-4.5791268145,-0.225524549\H,-3.617697411,-3.6391 556464,-2.1758093261\H,-2.781304866,-1.6996077292,-0.0289413335\H,-6.5 255069794,-2.3488483674,0.6697238593\H,-2.7892239924,-0.1786517548,-2. 0300412826\H,-6.530308341,-1.5990051217,-1.9442190731\H,-6.0911957619, 0.4353577566,-2.9114562282\H,-4.4815107222,1.0282443785,-2.9724221225\ H,-7.9758440127,-4.4273255442,-1.3989561131\H,-4.3171801828,-5.6028156 93,-2.3658991294\H,-0.8904257235,-2.0487183286,-0.9704085584\H,-5.3763 165631,-7.5493957693,1.3445324366\H,-4.9468785972,-2.2658825773,2.6874 291693\\Version=ES64L-G16RevA.03\State=1-A\HF=-1195.5738505\RMSD=2.873 e-09\RMSF=9.666e-06\Dipole=-0.076681,2.8954676,-4.9841142\Quadrupole=6 .0048551,2.3411159,-8.345971,8.0209152,9.362113,-21.5956712\PG=C01 [X( C11H17N3O8)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 25 days 22 hours 20 minutes 6.3 seconds. Elapsed time: 0 days 10 hours 26 minutes 32.3 seconds. File lengths (MBytes): RWF= 614 Int= 0 D2E= 0 Chk= 63 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 12 08:03:11 2017. 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,-4.6875245018,-0.8183135062,-2.123910847 C,0,-4.9736655923,-3.5724385943,1.4072558165 C,0,-3.7956847321,-6.7064520609,0.6025399224 C,0,-5.199216578,-2.8572812326,-0.9280021978 C,0,-6.0711589565,-4.0881580817,-1.1802556641 C,0,-5.6709815558,-5.1718830079,-0.1625157452 C,0,-4.2141729484,-5.6194029127,-0.3911357165 C,0,-3.3700843387,-4.3478438598,-0.1548941645 C,0,-3.7403211943,-3.2542597029,-1.1590793517 C,0,-2.8253901944,-2.0457242529,-1.0607685068 C,0,-5.4257221446,-2.3773925212,0.5400076591 N,0,-3.3884327386,-0.972731547,-1.8825713261 N,0,-5.5461029681,-1.7950131574,-1.8553588202 N,0,-5.1173472725,0.2962855187,-2.7188403283 O,0,-5.7820745622,-4.7058299001,1.1766772762 O,0,-3.6099083249,-3.9018345523,1.1663853222 O,0,-5.075729828,-3.2317180628,2.7205894531 O,0,-7.4266630749,-3.7087710365,-1.0849398442 O,0,-4.0083167287,-6.1832029727,-1.6718742809 O,0,-1.5623001084,-2.3639535379,-1.5733156059 O,0,-4.810701948,-1.2425176453,0.8981142627 O,0,-4.7177263216,-7.7730460173,0.6871950983 H,0,-3.6218118663,-6.2610619442,1.5798235082 H,0,-2.8552450653,-7.1228613194,0.2396482641 H,0,-5.8847440988,-4.4611414576,-2.1940470842 H,0,-6.3462344315,-6.0215265738,-0.254950189 H,0,-2.307315702,-4.5791268145,-0.225524549 H,0,-3.617697411,-3.6391556464,-2.1758093261 H,0,-2.781304866,-1.6996077292,-0.0289413335 H,0,-6.5255069794,-2.3488483674,0.6697238593 H,0,-2.7892239924,-0.1786517548,-2.0300412826 H,0,-6.530308341,-1.5990051217,-1.9442190731 H,0,-6.0911957619,0.4353577566,-2.9114562282 H,0,-4.4815107222,1.0282443785,-2.9724221225 H,0,-7.9758440127,-4.4273255442,-1.3989561131 H,0,-4.3171801828,-5.602815693,-2.3658991294 H,0,-0.8904257235,-2.0487183286,-0.9704085584 H,0,-5.3763165631,-7.5493957693,1.3445324366 H,0,-4.9468785972,-2.2658825773,2.6874291693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3303 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.3279 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3345 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.5442 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4235 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5311 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.4124 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.088 calculate D2E/DX2 analytically ! ! R11 R(3,24) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5294 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.5295 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.561 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.4521 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5396 calculate D2E/DX2 analytically ! ! R17 R(5,18) 1.4108 calculate D2E/DX2 analytically ! ! R18 R(5,25) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.541 calculate D2E/DX2 analytically ! ! R20 R(6,15) 1.4223 calculate D2E/DX2 analytically ! ! R21 R(6,26) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(7,8) 1.5444 calculate D2E/DX2 analytically ! ! R23 R(7,19) 1.4144 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.5302 calculate D2E/DX2 analytically ! ! R25 R(8,16) 1.415 calculate D2E/DX2 analytically ! ! R26 R(8,27) 1.0899 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.519 calculate D2E/DX2 analytically ! ! R28 R(9,28) 1.094 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.4641 calculate D2E/DX2 analytically ! ! R30 R(10,20) 1.3998 calculate D2E/DX2 analytically ! ! R31 R(10,29) 1.0892 calculate D2E/DX2 analytically ! ! R32 R(11,21) 1.3396 calculate D2E/DX2 analytically ! ! R33 R(11,30) 1.1078 calculate D2E/DX2 analytically ! ! R34 R(12,31) 1.0057 calculate D2E/DX2 analytically ! ! R35 R(13,32) 1.0075 calculate D2E/DX2 analytically ! ! R36 R(14,33) 1.0024 calculate D2E/DX2 analytically ! ! R37 R(14,34) 1.0022 calculate D2E/DX2 analytically ! ! R38 R(17,39) 0.975 calculate D2E/DX2 analytically ! ! R39 R(18,35) 0.9574 calculate D2E/DX2 analytically ! ! R40 R(19,36) 0.956 calculate D2E/DX2 analytically ! ! R41 R(20,37) 0.9562 calculate D2E/DX2 analytically ! ! R42 R(22,38) 0.957 calculate D2E/DX2 analytically ! ! A1 A(12,1,13) 120.6201 calculate D2E/DX2 analytically ! ! A2 A(12,1,14) 119.4941 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 119.7507 calculate D2E/DX2 analytically ! ! A4 A(11,2,15) 111.2291 calculate D2E/DX2 analytically ! ! A5 A(11,2,16) 111.3769 calculate D2E/DX2 analytically ! ! A6 A(11,2,17) 109.0464 calculate D2E/DX2 analytically ! ! A7 A(15,2,16) 109.5929 calculate D2E/DX2 analytically ! ! A8 A(15,2,17) 108.4135 calculate D2E/DX2 analytically ! ! A9 A(16,2,17) 107.0457 calculate D2E/DX2 analytically ! ! A10 A(7,3,22) 113.3668 calculate D2E/DX2 analytically ! ! A11 A(7,3,23) 109.6336 calculate D2E/DX2 analytically ! ! A12 A(7,3,24) 106.9068 calculate D2E/DX2 analytically ! ! A13 A(22,3,23) 111.0774 calculate D2E/DX2 analytically ! ! A14 A(22,3,24) 107.1291 calculate D2E/DX2 analytically ! ! A15 A(23,3,24) 108.5042 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 108.0595 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 108.6516 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 110.3173 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 111.1175 calculate D2E/DX2 analytically ! ! A20 A(9,4,13) 108.7375 calculate D2E/DX2 analytically ! ! A21 A(11,4,13) 109.9394 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.0166 calculate D2E/DX2 analytically ! ! A23 A(4,5,18) 108.6754 calculate D2E/DX2 analytically ! ! A24 A(4,5,25) 109.2342 calculate D2E/DX2 analytically ! ! A25 A(6,5,18) 113.2259 calculate D2E/DX2 analytically ! ! A26 A(6,5,25) 109.1258 calculate D2E/DX2 analytically ! ! A27 A(18,5,25) 108.5039 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.6132 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 111.8055 calculate D2E/DX2 analytically ! ! A30 A(5,6,26) 109.3804 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 107.9795 calculate D2E/DX2 analytically ! ! A32 A(7,6,26) 110.3001 calculate D2E/DX2 analytically ! ! A33 A(15,6,26) 106.6833 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 111.61 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 109.6271 calculate D2E/DX2 analytically ! ! A36 A(3,7,19) 105.3598 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 104.7666 calculate D2E/DX2 analytically ! ! A38 A(6,7,19) 112.8101 calculate D2E/DX2 analytically ! ! A39 A(8,7,19) 112.7778 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 110.8424 calculate D2E/DX2 analytically ! ! A41 A(7,8,16) 108.0423 calculate D2E/DX2 analytically ! ! A42 A(7,8,27) 110.3836 calculate D2E/DX2 analytically ! ! A43 A(9,8,16) 110.2744 calculate D2E/DX2 analytically ! ! A44 A(9,8,27) 110.1853 calculate D2E/DX2 analytically ! ! A45 A(16,8,27) 107.0172 calculate D2E/DX2 analytically ! ! A46 A(4,9,8) 108.4899 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 110.9925 calculate D2E/DX2 analytically ! ! A48 A(4,9,28) 109.7932 calculate D2E/DX2 analytically ! ! A49 A(8,9,10) 112.3587 calculate D2E/DX2 analytically ! ! A50 A(8,9,28) 109.3497 calculate D2E/DX2 analytically ! ! A51 A(10,9,28) 105.8158 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 108.3677 calculate D2E/DX2 analytically ! ! A53 A(9,10,20) 109.8121 calculate D2E/DX2 analytically ! ! A54 A(9,10,29) 109.7861 calculate D2E/DX2 analytically ! ! A55 A(12,10,20) 107.9442 calculate D2E/DX2 analytically ! ! A56 A(12,10,29) 108.3248 calculate D2E/DX2 analytically ! ! A57 A(20,10,29) 112.4941 calculate D2E/DX2 analytically ! ! A58 A(2,11,4) 104.3456 calculate D2E/DX2 analytically ! ! A59 A(2,11,21) 111.7831 calculate D2E/DX2 analytically ! ! A60 A(2,11,30) 104.1705 calculate D2E/DX2 analytically ! ! A61 A(4,11,21) 116.4388 calculate D2E/DX2 analytically ! ! A62 A(4,11,30) 105.1948 calculate D2E/DX2 analytically ! ! A63 A(21,11,30) 113.7455 calculate D2E/DX2 analytically ! ! A64 A(1,12,10) 124.2237 calculate D2E/DX2 analytically ! ! A65 A(1,12,31) 117.6192 calculate D2E/DX2 analytically ! ! A66 A(10,12,31) 115.5844 calculate D2E/DX2 analytically ! ! A67 A(1,13,4) 120.8478 calculate D2E/DX2 analytically ! ! A68 A(1,13,32) 118.081 calculate D2E/DX2 analytically ! ! A69 A(4,13,32) 115.5953 calculate D2E/DX2 analytically ! ! A70 A(1,14,33) 120.9593 calculate D2E/DX2 analytically ! ! A71 A(1,14,34) 121.2286 calculate D2E/DX2 analytically ! ! A72 A(33,14,34) 117.8027 calculate D2E/DX2 analytically ! ! A73 A(2,15,6) 111.8567 calculate D2E/DX2 analytically ! ! A74 A(2,16,8) 113.1609 calculate D2E/DX2 analytically ! ! A75 A(2,17,39) 101.8485 calculate D2E/DX2 analytically ! ! A76 A(5,18,35) 109.0963 calculate D2E/DX2 analytically ! ! A77 A(7,19,36) 111.6136 calculate D2E/DX2 analytically ! ! A78 A(10,20,37) 109.1607 calculate D2E/DX2 analytically ! ! A79 A(3,22,38) 108.2968 calculate D2E/DX2 analytically ! ! D1 D(13,1,12,10) -14.0134 calculate D2E/DX2 analytically ! ! D2 D(13,1,12,31) -174.9806 calculate D2E/DX2 analytically ! ! D3 D(14,1,12,10) 170.2227 calculate D2E/DX2 analytically ! ! D4 D(14,1,12,31) 9.2555 calculate D2E/DX2 analytically ! ! D5 D(12,1,13,4) 19.7849 calculate D2E/DX2 analytically ! ! D6 D(12,1,13,32) 172.5309 calculate D2E/DX2 analytically ! ! D7 D(14,1,13,4) -164.462 calculate D2E/DX2 analytically ! ! D8 D(14,1,13,32) -11.716 calculate D2E/DX2 analytically ! ! D9 D(12,1,14,33) 179.9758 calculate D2E/DX2 analytically ! ! D10 D(12,1,14,34) -1.1599 calculate D2E/DX2 analytically ! ! D11 D(13,1,14,33) 4.1746 calculate D2E/DX2 analytically ! ! D12 D(13,1,14,34) -176.9611 calculate D2E/DX2 analytically ! ! D13 D(15,2,11,4) -63.1998 calculate D2E/DX2 analytically ! ! D14 D(15,2,11,21) 170.1368 calculate D2E/DX2 analytically ! ! D15 D(15,2,11,30) 46.8966 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,4) 59.3736 calculate D2E/DX2 analytically ! ! D17 D(16,2,11,21) -67.2898 calculate D2E/DX2 analytically ! ! D18 D(16,2,11,30) 169.47 calculate D2E/DX2 analytically ! ! D19 D(17,2,11,4) 177.2884 calculate D2E/DX2 analytically ! ! D20 D(17,2,11,21) 50.625 calculate D2E/DX2 analytically ! ! D21 D(17,2,11,30) -72.6152 calculate D2E/DX2 analytically ! ! D22 D(11,2,15,6) 63.4168 calculate D2E/DX2 analytically ! ! D23 D(16,2,15,6) -60.1796 calculate D2E/DX2 analytically ! ! D24 D(17,2,15,6) -176.6952 calculate D2E/DX2 analytically ! ! D25 D(11,2,16,8) -64.0805 calculate D2E/DX2 analytically ! ! D26 D(15,2,16,8) 59.429 calculate D2E/DX2 analytically ! ! D27 D(17,2,16,8) 176.8048 calculate D2E/DX2 analytically ! ! D28 D(11,2,17,39) -28.3628 calculate D2E/DX2 analytically ! ! D29 D(15,2,17,39) -149.6061 calculate D2E/DX2 analytically ! ! D30 D(16,2,17,39) 92.2464 calculate D2E/DX2 analytically ! ! D31 D(22,3,7,6) 49.6317 calculate D2E/DX2 analytically ! ! D32 D(22,3,7,8) 165.2472 calculate D2E/DX2 analytically ! ! D33 D(22,3,7,19) -73.1368 calculate D2E/DX2 analytically ! ! D34 D(23,3,7,6) -75.1237 calculate D2E/DX2 analytically ! ! D35 D(23,3,7,8) 40.4918 calculate D2E/DX2 analytically ! ! D36 D(23,3,7,19) 162.1079 calculate D2E/DX2 analytically ! ! D37 D(24,3,7,6) 167.4491 calculate D2E/DX2 analytically ! ! D38 D(24,3,7,8) -76.9354 calculate D2E/DX2 analytically ! ! D39 D(24,3,7,19) 44.6807 calculate D2E/DX2 analytically ! ! D40 D(7,3,22,38) -87.8463 calculate D2E/DX2 analytically ! ! D41 D(23,3,22,38) 36.1257 calculate D2E/DX2 analytically ! ! D42 D(24,3,22,38) 154.4656 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) 61.8439 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,18) -174.9487 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,25) -56.736 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) -58.821 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,18) 64.3863 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,25) -177.401 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -179.4039 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,18) -56.1965 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,25) 62.0162 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,8) -61.7105 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,10) 174.3761 calculate D2E/DX2 analytically ! ! D54 D(5,4,9,28) 57.7386 calculate D2E/DX2 analytically ! ! D55 D(11,4,9,8) 57.4026 calculate D2E/DX2 analytically ! ! D56 D(11,4,9,10) -66.5108 calculate D2E/DX2 analytically ! ! D57 D(11,4,9,28) 176.8517 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,8) 178.5369 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 54.6235 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,28) -62.014 calculate D2E/DX2 analytically ! ! D61 D(5,4,11,2) 61.1765 calculate D2E/DX2 analytically ! ! D62 D(5,4,11,21) -175.1165 calculate D2E/DX2 analytically ! ! D63 D(5,4,11,30) -48.1712 calculate D2E/DX2 analytically ! ! D64 D(9,4,11,2) -57.5812 calculate D2E/DX2 analytically ! ! D65 D(9,4,11,21) 66.1258 calculate D2E/DX2 analytically ! ! D66 D(9,4,11,30) -166.9289 calculate D2E/DX2 analytically ! ! D67 D(13,4,11,2) -178.0074 calculate D2E/DX2 analytically ! ! D68 D(13,4,11,21) -54.3004 calculate D2E/DX2 analytically ! ! D69 D(13,4,11,30) 72.6449 calculate D2E/DX2 analytically ! ! D70 D(5,4,13,1) -158.5253 calculate D2E/DX2 analytically ! ! D71 D(5,4,13,32) 48.0897 calculate D2E/DX2 analytically ! ! D72 D(9,4,13,1) -40.1877 calculate D2E/DX2 analytically ! ! D73 D(9,4,13,32) 166.4272 calculate D2E/DX2 analytically ! ! D74 D(11,4,13,1) 81.6667 calculate D2E/DX2 analytically ! ! D75 D(11,4,13,32) -71.7184 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) -64.0375 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,15) 56.3398 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,26) 174.2777 calculate D2E/DX2 analytically ! ! D79 D(18,5,6,7) 175.5658 calculate D2E/DX2 analytically ! ! D80 D(18,5,6,15) -64.057 calculate D2E/DX2 analytically ! ! D81 D(18,5,6,26) 53.8809 calculate D2E/DX2 analytically ! ! D82 D(25,5,6,7) 54.6116 calculate D2E/DX2 analytically ! ! D83 D(25,5,6,15) 174.9889 calculate D2E/DX2 analytically ! ! D84 D(25,5,6,26) -67.0732 calculate D2E/DX2 analytically ! ! D85 D(4,5,18,35) 169.586 calculate D2E/DX2 analytically ! ! D86 D(6,5,18,35) -70.3925 calculate D2E/DX2 analytically ! ! D87 D(25,5,18,35) 50.9125 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,3) -179.528 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,8) 61.9141 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,19) -61.1247 calculate D2E/DX2 analytically ! ! D91 D(15,6,7,3) 57.8356 calculate D2E/DX2 analytically ! ! D92 D(15,6,7,8) -60.7223 calculate D2E/DX2 analytically ! ! D93 D(15,6,7,19) 176.2389 calculate D2E/DX2 analytically ! ! D94 D(26,6,7,3) -58.3865 calculate D2E/DX2 analytically ! ! D95 D(26,6,7,8) -176.9444 calculate D2E/DX2 analytically ! ! D96 D(26,6,7,19) 60.0168 calculate D2E/DX2 analytically ! ! D97 D(5,6,15,2) -58.7738 calculate D2E/DX2 analytically ! ! D98 D(7,6,15,2) 63.1298 calculate D2E/DX2 analytically ! ! D99 D(26,6,15,2) -178.313 calculate D2E/DX2 analytically ! ! D100 D(3,7,8,9) 178.4931 calculate D2E/DX2 analytically ! ! D101 D(3,7,8,16) -60.5785 calculate D2E/DX2 analytically ! ! D102 D(3,7,8,27) 56.1259 calculate D2E/DX2 analytically ! ! D103 D(6,7,8,9) -61.6154 calculate D2E/DX2 analytically ! ! D104 D(6,7,8,16) 59.313 calculate D2E/DX2 analytically ! ! D105 D(6,7,8,27) 176.0174 calculate D2E/DX2 analytically ! ! D106 D(19,7,8,9) 61.4442 calculate D2E/DX2 analytically ! ! D107 D(19,7,8,16) -177.6274 calculate D2E/DX2 analytically ! ! D108 D(19,7,8,27) -60.9229 calculate D2E/DX2 analytically ! ! D109 D(3,7,19,36) 174.9055 calculate D2E/DX2 analytically ! ! D110 D(6,7,19,36) 52.9097 calculate D2E/DX2 analytically ! ! D111 D(8,7,19,36) -65.5469 calculate D2E/DX2 analytically ! ! D112 D(7,8,9,4) 63.3643 calculate D2E/DX2 analytically ! ! D113 D(7,8,9,10) -173.5426 calculate D2E/DX2 analytically ! ! D114 D(7,8,9,28) -56.3625 calculate D2E/DX2 analytically ! ! D115 D(16,8,9,4) -56.235 calculate D2E/DX2 analytically ! ! D116 D(16,8,9,10) 66.8581 calculate D2E/DX2 analytically ! ! D117 D(16,8,9,28) -175.9618 calculate D2E/DX2 analytically ! ! D118 D(27,8,9,4) -174.1532 calculate D2E/DX2 analytically ! ! D119 D(27,8,9,10) -51.0601 calculate D2E/DX2 analytically ! ! D120 D(27,8,9,28) 66.12 calculate D2E/DX2 analytically ! ! D121 D(7,8,16,2) -60.609 calculate D2E/DX2 analytically ! ! D122 D(9,8,16,2) 60.6724 calculate D2E/DX2 analytically ! ! D123 D(27,8,16,2) -179.4764 calculate D2E/DX2 analytically ! ! D124 D(4,9,10,12) -48.6741 calculate D2E/DX2 analytically ! ! D125 D(4,9,10,20) -166.3629 calculate D2E/DX2 analytically ! ! D126 D(4,9,10,29) 69.4584 calculate D2E/DX2 analytically ! ! D127 D(8,9,10,12) -170.3511 calculate D2E/DX2 analytically ! ! D128 D(8,9,10,20) 71.9601 calculate D2E/DX2 analytically ! ! D129 D(8,9,10,29) -52.2186 calculate D2E/DX2 analytically ! ! D130 D(28,9,10,12) 70.3819 calculate D2E/DX2 analytically ! ! D131 D(28,9,10,20) -47.3069 calculate D2E/DX2 analytically ! ! D132 D(28,9,10,29) -171.4856 calculate D2E/DX2 analytically ! ! D133 D(9,10,12,1) 29.2287 calculate D2E/DX2 analytically ! ! D134 D(9,10,12,31) -169.456 calculate D2E/DX2 analytically ! ! D135 D(20,10,12,1) 148.1047 calculate D2E/DX2 analytically ! ! D136 D(20,10,12,31) -50.58 calculate D2E/DX2 analytically ! ! D137 D(29,10,12,1) -89.8297 calculate D2E/DX2 analytically ! ! D138 D(29,10,12,31) 71.4856 calculate D2E/DX2 analytically ! ! D139 D(9,10,20,37) -133.7999 calculate D2E/DX2 analytically ! ! D140 D(12,10,20,37) 108.2481 calculate D2E/DX2 analytically ! ! D141 D(29,10,20,37) -11.2103 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 -4.687525 -0.818314 -2.123911 2 6 0 -4.973666 -3.572439 1.407256 3 6 0 -3.795685 -6.706452 0.602540 4 6 0 -5.199217 -2.857281 -0.928002 5 6 0 -6.071159 -4.088158 -1.180256 6 6 0 -5.670982 -5.171883 -0.162516 7 6 0 -4.214173 -5.619403 -0.391136 8 6 0 -3.370084 -4.347844 -0.154894 9 6 0 -3.740321 -3.254260 -1.159079 10 6 0 -2.825390 -2.045724 -1.060769 11 6 0 -5.425722 -2.377393 0.540008 12 7 0 -3.388433 -0.972732 -1.882571 13 7 0 -5.546103 -1.795013 -1.855359 14 7 0 -5.117347 0.296286 -2.718840 15 8 0 -5.782075 -4.705830 1.176677 16 8 0 -3.609908 -3.901835 1.166385 17 8 0 -5.075730 -3.231718 2.720589 18 8 0 -7.426663 -3.708771 -1.084940 19 8 0 -4.008317 -6.183203 -1.671874 20 8 0 -1.562300 -2.363954 -1.573316 21 8 0 -4.810702 -1.242518 0.898114 22 8 0 -4.717726 -7.773046 0.687195 23 1 0 -3.621812 -6.261062 1.579824 24 1 0 -2.855245 -7.122861 0.239648 25 1 0 -5.884744 -4.461141 -2.194047 26 1 0 -6.346234 -6.021527 -0.254950 27 1 0 -2.307316 -4.579127 -0.225525 28 1 0 -3.617697 -3.639156 -2.175809 29 1 0 -2.781305 -1.699608 -0.028941 30 1 0 -6.525507 -2.348848 0.669724 31 1 0 -2.789224 -0.178652 -2.030041 32 1 0 -6.530308 -1.599005 -1.944219 33 1 0 -6.091196 0.435358 -2.911456 34 1 0 -4.481511 1.028244 -2.972422 35 1 0 -7.975844 -4.427326 -1.398956 36 1 0 -4.317180 -5.602816 -2.365899 37 1 0 -0.890426 -2.048718 -0.970409 38 1 0 -5.376317 -7.549396 1.344532 39 1 0 -4.946879 -2.265883 2.687429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.487340 0.000000 3 C 6.549740 3.443435 0.000000 4 C 2.418557 2.452703 4.373623 0.000000 5 C 3.673801 2.857564 3.900206 1.529370 0.000000 6 C 4.875226 2.347052 2.541053 2.483126 1.539609 7 C 5.126113 2.828622 1.531078 2.981250 2.532947 8 C 4.250913 2.369185 2.513538 2.482982 2.900794 9 C 2.786024 2.865040 3.876080 1.529498 2.475609 10 C 2.470699 3.610691 5.042861 2.512231 3.836773 11 C 3.173661 1.544218 4.626196 1.560978 2.510501 12 N 1.330312 4.482678 6.262362 2.782385 4.170869 13 N 1.327863 3.759199 5.764327 1.452148 2.447440 14 N 1.334548 5.657945 7.862359 3.627504 4.743453 15 O 5.215813 1.411123 2.877128 2.861212 2.453614 16 O 4.636314 1.423501 2.866760 2.829037 3.405759 17 O 5.426270 1.360644 4.265961 3.669833 4.115940 18 O 4.115469 3.499546 5.001768 2.389808 1.410819 19 O 5.426573 4.150787 2.343494 3.610172 2.980976 20 O 3.529757 4.688460 5.345994 3.726522 4.843262 21 O 3.054138 2.390463 5.565268 2.468422 3.742465 22 O 7.501435 4.269554 1.412427 5.196676 4.347131 23 H 6.669101 3.014297 1.087974 4.512551 4.282388 24 H 6.977892 4.296105 1.090648 5.005276 4.644099 25 H 3.835160 3.819586 4.150480 2.155269 1.096193 26 H 5.772154 3.262653 2.776638 3.432360 2.160965 27 H 4.838696 3.284633 2.725151 3.438214 3.913959 28 H 3.017345 3.831639 4.142368 2.160915 2.685555 29 H 2.966353 3.221274 5.147448 2.827510 4.225380 30 H 3.677650 2.109345 5.142485 2.137821 2.579545 31 H 2.005374 5.301376 7.110248 3.767972 5.174695 32 H 2.009383 4.189267 6.328520 2.094698 2.643925 33 H 2.040150 5.996881 8.283899 3.946034 4.843517 34 H 2.042594 6.371034 8.548464 4.448827 5.649462 35 H 4.935947 4.197467 5.164701 3.224360 1.946969 36 H 4.804911 4.334755 3.209611 3.222343 2.603148 37 H 4.154807 4.964661 5.710445 4.384205 5.571656 38 H 7.603420 3.997781 1.938944 5.216485 4.340222 39 H 5.031075 1.829385 5.038915 3.672162 4.420823 6 7 8 9 10 6 C 0.000000 7 C 1.541049 0.000000 8 C 2.444019 1.544396 0.000000 9 C 2.897907 2.531437 1.530160 0.000000 10 C 4.321703 3.892082 2.533191 1.518987 0.000000 11 C 2.891862 3.584063 2.931077 2.548798 3.071517 12 N 5.079517 4.949523 3.791647 2.419222 1.464135 13 N 3.779492 4.306268 3.760795 2.423851 2.845436 14 N 6.061532 6.421005 5.585220 4.115267 3.672503 15 O 1.422317 2.398118 2.778297 3.425138 4.563366 16 O 2.761707 2.396049 1.414998 2.417467 3.003469 17 O 3.525743 4.015738 3.524680 4.103127 4.557332 18 O 2.464545 3.801575 4.210609 3.714996 4.892650 19 O 2.462800 1.414404 2.465180 2.985547 4.346435 20 O 5.172629 4.362101 3.035758 2.389145 1.399775 21 O 4.159919 4.601645 3.581516 3.069995 2.902383 22 O 2.897715 2.460598 3.775879 4.978301 6.280010 23 H 2.901922 2.155759 2.594806 4.068967 5.037468 24 H 3.449119 2.122489 2.849815 4.207835 5.241116 25 H 2.162861 2.717143 3.239521 2.669508 4.059336 26 H 1.089222 2.173922 3.415947 3.907173 5.371470 27 H 3.416076 2.178464 1.089935 2.163401 2.717381 28 H 3.258616 2.731707 2.155841 1.094039 2.100022 29 H 4.519377 4.189163 2.715820 2.147991 1.089223 30 H 3.064696 4.142972 3.825267 3.452760 4.096017 31 H 6.060077 5.858179 4.608225 3.335045 2.103986 32 H 4.083915 4.892867 4.554647 3.337715 3.834900 33 H 6.258946 6.821683 6.154844 4.712824 4.499589 34 H 6.910282 7.136226 6.170580 4.709290 3.980758 35 H 2.719474 4.072704 4.771481 4.401509 5.684503 36 H 2.621713 1.977518 2.713022 2.702757 4.072064 37 H 5.767197 4.912498 3.478469 3.100134 1.937075 38 H 2.830298 2.843940 4.064872 5.233808 6.525573 39 H 4.134169 4.610913 3.860006 4.150698 4.312559 11 12 13 14 15 11 C 0.000000 12 N 3.463020 0.000000 13 N 2.468084 2.309205 0.000000 14 N 4.226552 2.301933 2.302816 0.000000 15 O 2.440073 5.387443 4.209724 6.374800 0.000000 16 O 2.452234 4.233773 4.161548 5.915367 2.316208 17 O 2.367975 5.398063 4.819199 6.483513 2.248465 18 O 2.901170 4.942614 2.791509 4.903371 2.968789 19 O 4.624462 5.251444 4.653457 6.656565 3.666483 20 O 4.403674 2.316441 4.034096 4.585571 5.554578 21 O 1.339564 3.134940 2.903047 3.942627 3.607727 22 O 5.443896 7.390196 6.548867 8.767832 3.283328 23 H 4.406608 6.325273 5.953903 7.982101 2.692213 24 H 5.405279 6.527802 6.325799 8.301416 3.909782 25 H 3.468107 4.300883 2.708806 4.847413 3.381153 26 H 3.841746 6.073555 4.589655 6.891710 2.024572 27 H 3.893345 4.113478 4.571366 6.154880 3.749156 28 H 3.498094 2.692279 2.687433 4.246355 4.130556 29 H 2.788555 2.081561 3.314968 4.083655 4.415372 30 H 1.107776 4.271902 2.764418 4.523496 2.522906 31 H 4.288442 1.005665 3.200550 2.473897 6.303613 32 H 2.827964 3.204279 1.007460 2.487694 4.466789 33 H 4.501891 3.216558 2.527256 1.002409 6.575728 34 H 4.982676 2.527152 3.217448 1.002175 7.196256 35 H 3.803279 5.763024 3.611234 5.676760 3.394713 36 H 4.480682 4.746984 4.033641 5.963575 3.937048 37 H 4.791482 2.868768 4.745823 5.140323 5.966443 38 H 5.234436 7.590678 6.586429 8.839275 2.877270 39 H 2.202985 4.998590 4.606269 5.985108 2.988857 16 17 18 19 20 16 O 0.000000 17 O 2.239026 0.000000 18 O 4.435466 4.498502 0.000000 19 O 3.663207 5.398553 4.260563 0.000000 20 O 3.750165 5.615588 6.036373 4.536450 0.000000 21 O 2.930161 2.710825 4.105869 5.626636 4.232930 22 O 4.055017 4.988639 5.195876 2.931906 6.657695 23 H 2.395209 3.548542 5.300193 3.275513 5.419532 24 H 3.435604 5.121193 5.857338 2.422076 5.254117 25 H 4.096365 5.130267 2.042962 2.599835 4.844278 26 H 3.741760 4.272125 2.684222 2.738553 6.164573 27 H 2.023088 4.261363 5.263443 2.749253 2.697885 28 H 3.352510 5.125094 3.962709 2.622730 2.492749 29 H 2.639165 3.895082 5.170225 4.930255 2.076637 30 H 3.340532 2.662210 2.395896 5.149913 5.446547 31 H 4.975214 6.092439 5.904304 6.137516 2.547447 32 H 4.848466 5.151892 2.448045 5.239225 5.040220 33 H 6.449559 6.796952 4.721593 7.048425 5.489778 34 H 6.495775 7.135177 5.888618 7.343045 4.688955 35 H 5.091023 5.177914 0.957354 4.347282 6.739544 36 H 3.983793 5.663026 3.859682 0.955990 4.325249 37 H 3.923712 5.704360 6.744723 5.225635 0.956183 38 H 4.056678 4.541611 4.985645 3.582822 7.067487 39 H 2.603345 0.974957 4.739412 5.935472 5.442328 21 22 23 24 25 21 O 0.000000 22 O 6.534595 0.000000 23 H 5.202305 2.069761 0.000000 24 H 6.231840 2.022838 1.768161 0.000000 25 H 4.590704 4.542268 4.754227 4.710148 0.000000 26 H 5.150373 2.570505 3.293365 3.693856 2.531377 27 H 4.320008 4.104175 2.795727 2.643331 4.084972 28 H 4.076290 5.147418 4.580304 4.307200 2.411534 29 H 2.277458 6.414767 4.909322 5.430404 4.684558 30 H 2.053457 5.717543 4.956323 6.037134 3.615735 31 H 3.713796 8.293209 7.121800 7.306018 5.286668 32 H 3.341106 6.951876 6.527863 6.984866 2.944655 33 H 4.355199 9.067227 8.432763 8.804971 4.953080 34 H 4.499531 9.534742 8.636898 8.910817 5.719116 35 H 5.043576 5.114802 5.585097 6.014272 2.237412 36 H 5.468962 3.767190 4.060240 3.352114 1.946846 37 H 4.417002 7.082641 5.630985 5.574198 5.679814 38 H 6.347907 0.957002 2.189396 2.785409 4.724125 39 H 2.065785 5.863642 4.352476 5.827247 5.433927 26 27 28 29 30 26 H 0.000000 27 H 4.288852 0.000000 28 H 4.100037 2.530663 0.000000 29 H 5.607030 2.924883 3.011717 0.000000 30 H 3.791533 4.854766 4.268174 3.863767 0.000000 31 H 7.066998 4.780449 3.561278 2.513518 5.094928 32 H 4.737743 5.446898 3.563587 4.211109 2.719372 33 H 6.986660 6.832059 4.822969 4.880814 4.556894 34 H 7.782102 6.611746 4.813044 4.358435 5.371024 35 H 2.550658 5.790699 4.496460 6.025000 3.271541 36 H 2.957784 3.109453 2.093172 4.801595 4.967899 37 H 6.786821 2.994227 3.379422 2.140949 5.876585 38 H 2.415258 4.550422 5.547569 6.545268 5.368584 39 H 4.971987 4.561106 5.225293 3.519808 2.563218 31 32 33 34 35 31 H 0.000000 32 H 4.002559 0.000000 33 H 3.472307 2.294995 0.000000 34 H 2.282217 3.486720 1.716484 0.000000 35 H 6.734280 3.222775 5.430032 6.667039 0.000000 36 H 5.645264 4.594154 6.316985 6.660768 3.962648 37 H 2.867997 5.740978 6.081637 5.135333 7.486293 38 H 8.509328 6.895994 9.076386 9.644308 4.902203 39 H 5.591649 4.940055 6.320892 6.565193 5.526754 36 37 38 39 36 H 0.000000 37 H 5.130463 0.000000 38 H 4.321834 7.465897 0.000000 39 H 6.088331 5.466420 5.468391 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 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 -3.119922 0.081659 0.597296 2 6 0 0.821131 0.921673 -1.377216 3 6 0 3.293331 -1.077591 -0.054940 4 6 0 -0.744819 0.519093 0.467095 5 6 0 0.339987 0.985915 1.438818 6 6 0 1.709307 0.722519 0.786146 7 6 0 1.931726 -0.788788 0.582887 8 6 0 0.805169 -1.226669 -0.378512 9 6 0 -0.569790 -0.984442 0.247751 10 6 0 -1.698044 -1.545611 -0.600455 11 6 0 -0.586991 1.304976 -0.872356 12 7 0 -2.969026 -1.070486 -0.050409 13 7 0 -2.062185 0.758251 1.029309 14 7 0 -4.347865 0.516273 0.887618 15 8 0 1.821060 1.357171 -0.481811 16 8 0 0.936711 -0.483236 -1.575267 17 8 0 1.036783 1.513560 -2.583250 18 8 0 0.120364 2.346272 1.741480 19 8 0 1.926364 -1.512164 1.798304 20 8 0 -1.693750 -2.943648 -0.530859 21 8 0 -1.524871 1.089665 -1.804264 22 8 0 4.364656 -0.420901 0.590019 23 1 0 3.261567 -0.827794 -1.113372 24 1 0 3.468278 -2.149689 0.042594 25 1 0 0.267071 0.406888 2.366746 26 1 0 2.495387 1.139005 1.414654 27 1 0 0.918402 -2.278167 -0.642115 28 1 0 -0.628732 -1.508045 1.206546 29 1 0 -1.608670 -1.178958 -1.622211 30 1 0 -0.488708 2.367731 -0.575606 31 1 0 -3.794327 -1.506346 -0.424928 32 1 0 -2.211585 1.678091 1.412126 33 1 0 -4.486969 1.381003 1.375178 34 1 0 -5.160801 -0.000778 0.611667 35 1 0 0.690178 2.601633 2.467172 36 1 0 1.140220 -1.332304 2.311669 37 1 0 -1.787859 -3.302046 -1.412324 38 1 0 4.464269 0.446857 0.198963 39 1 0 0.130765 1.584481 -2.936296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926181 0.2582227 0.2448484 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2257.3542784451 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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 = 2257.3150288240 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= 39. 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= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 7.18D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 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= 17323227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2401 1340. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2364 2095. Error on total polarization charges = 0.00891 SCF Done: E(RwB97XD) = -1195.57385045 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 920 NBasis= 920 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 920 NOA= 84 NOB= 84 NVA= 836 NVB= 836 **** Warning!!: The largest alpha MO coefficient is 0.38384322D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 41 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 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=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.02D-14 1.00D-09 XBig12= 6.57D+01 1.74D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.02D-14 1.00D-09 XBig12= 6.54D+00 2.95D-01. 117 vectors produced by pass 2 Test12= 7.02D-14 1.00D-09 XBig12= 1.92D-01 5.30D-02. 117 vectors produced by pass 3 Test12= 7.02D-14 1.00D-09 XBig12= 2.29D-03 4.72D-03. 117 vectors produced by pass 4 Test12= 7.02D-14 1.00D-09 XBig12= 2.27D-05 3.54D-04. 117 vectors produced by pass 5 Test12= 7.02D-14 1.00D-09 XBig12= 1.82D-07 3.61D-05. 117 vectors produced by pass 6 Test12= 7.02D-14 1.00D-09 XBig12= 1.30D-09 2.58D-06. 65 vectors produced by pass 7 Test12= 7.02D-14 1.00D-09 XBig12= 8.68D-12 2.16D-07. 8 vectors produced by pass 8 Test12= 7.02D-14 1.00D-09 XBig12= 5.95D-14 2.16D-08. 3 vectors produced by pass 9 Test12= 7.02D-14 1.00D-09 XBig12= 8.64D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 895 with 120 vectors. Isotropic polarizability for W= 0.000000 207.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27492 -19.27003 -19.26605 -19.26556 -19.25779 Alpha occ. eigenvalues -- -19.25199 -19.24682 -19.13080 -14.49182 -14.49030 Alpha occ. eigenvalues -- -14.49006 -10.45562 -10.41520 -10.38760 -10.35745 Alpha occ. eigenvalues -- -10.35036 -10.34815 -10.34740 -10.34195 -10.32529 Alpha occ. eigenvalues -- -10.31058 -10.30073 -1.21513 -1.17469 -1.15649 Alpha occ. eigenvalues -- -1.15158 -1.14598 -1.12643 -1.12100 -1.11808 Alpha occ. eigenvalues -- -1.05134 -1.03615 -1.00951 -0.93861 -0.88402 Alpha occ. eigenvalues -- -0.86484 -0.81514 -0.80643 -0.77364 -0.75087 Alpha occ. eigenvalues -- -0.73740 -0.72325 -0.70082 -0.68519 -0.67266 Alpha occ. eigenvalues -- -0.65465 -0.65228 -0.63576 -0.63000 -0.61526 Alpha occ. eigenvalues -- -0.60744 -0.59743 -0.59287 -0.58552 -0.57306 Alpha occ. eigenvalues -- -0.56095 -0.55884 -0.54325 -0.53456 -0.52825 Alpha occ. eigenvalues -- -0.51874 -0.50823 -0.50648 -0.48162 -0.47907 Alpha occ. eigenvalues -- -0.47307 -0.45743 -0.45282 -0.44368 -0.44141 Alpha occ. eigenvalues -- -0.43303 -0.42725 -0.41481 -0.41176 -0.40320 Alpha occ. eigenvalues -- -0.39432 -0.38260 -0.37578 -0.37452 -0.36519 Alpha occ. eigenvalues -- -0.35038 -0.33612 -0.27319 -0.26705 Alpha virt. eigenvalues -- 0.06884 0.08925 0.09725 0.11031 0.11336 Alpha virt. eigenvalues -- 0.12434 0.13148 0.14699 0.15029 0.15990 Alpha virt. eigenvalues -- 0.17172 0.17238 0.18107 0.18473 0.19161 Alpha virt. eigenvalues -- 0.19804 0.20095 0.21414 0.22000 0.22300 Alpha virt. eigenvalues -- 0.23042 0.23828 0.24107 0.24398 0.25242 Alpha virt. eigenvalues -- 0.25707 0.26377 0.26951 0.28110 0.28233 Alpha virt. eigenvalues -- 0.28916 0.29460 0.30105 0.31317 0.31594 Alpha virt. eigenvalues -- 0.31934 0.32659 0.33321 0.33713 0.34463 Alpha virt. eigenvalues -- 0.34719 0.35449 0.35791 0.36454 0.36818 Alpha virt. eigenvalues -- 0.37108 0.37472 0.37854 0.38667 0.39250 Alpha virt. eigenvalues -- 0.39742 0.39943 0.40208 0.40646 0.41302 Alpha virt. eigenvalues -- 0.42106 0.42169 0.42764 0.43222 0.43957 Alpha virt. eigenvalues -- 0.44059 0.44482 0.45067 0.45461 0.45834 Alpha virt. eigenvalues -- 0.46715 0.47021 0.47539 0.47761 0.48136 Alpha virt. eigenvalues -- 0.48757 0.48998 0.49593 0.49817 0.49987 Alpha virt. eigenvalues -- 0.50589 0.51025 0.51313 0.51392 0.52033 Alpha virt. eigenvalues -- 0.52668 0.52941 0.53842 0.54068 0.54432 Alpha virt. eigenvalues -- 0.55070 0.55761 0.56027 0.56761 0.57370 Alpha virt. eigenvalues -- 0.57987 0.58724 0.58878 0.59577 0.60890 Alpha virt. eigenvalues -- 0.61241 0.61839 0.62155 0.63114 0.63781 Alpha virt. eigenvalues -- 0.64478 0.65573 0.65895 0.66765 0.67407 Alpha virt. eigenvalues -- 0.68468 0.68655 0.69711 0.70426 0.70969 Alpha virt. eigenvalues -- 0.71422 0.72037 0.72442 0.72736 0.73286 Alpha virt. eigenvalues -- 0.74131 0.74745 0.75003 0.75924 0.76867 Alpha virt. eigenvalues -- 0.77970 0.78426 0.78906 0.80175 0.80901 Alpha virt. eigenvalues -- 0.81375 0.81536 0.82646 0.83657 0.83898 Alpha virt. eigenvalues -- 0.84275 0.84900 0.85552 0.86123 0.86687 Alpha virt. eigenvalues -- 0.88044 0.88207 0.89020 0.89518 0.90050 Alpha virt. eigenvalues -- 0.91317 0.91951 0.92389 0.92534 0.93285 Alpha virt. eigenvalues -- 0.93928 0.94577 0.95655 0.96077 0.96896 Alpha virt. eigenvalues -- 0.97746 0.98132 0.98600 0.99136 0.99784 Alpha virt. eigenvalues -- 1.00942 1.01325 1.02037 1.03198 1.03651 Alpha virt. eigenvalues -- 1.03936 1.05659 1.06651 1.06763 1.07315 Alpha virt. eigenvalues -- 1.07997 1.09263 1.09613 1.10210 1.10351 Alpha virt. eigenvalues -- 1.10661 1.12575 1.12940 1.13803 1.13910 Alpha virt. eigenvalues -- 1.15315 1.15618 1.16914 1.17323 1.17898 Alpha virt. eigenvalues -- 1.18624 1.19766 1.20349 1.20794 1.21355 Alpha virt. eigenvalues -- 1.22630 1.23311 1.23941 1.24245 1.25358 Alpha virt. eigenvalues -- 1.26536 1.27249 1.27318 1.27943 1.28702 Alpha virt. eigenvalues -- 1.28922 1.29824 1.30383 1.31644 1.32642 Alpha virt. eigenvalues -- 1.33237 1.33298 1.33773 1.35055 1.35390 Alpha virt. eigenvalues -- 1.36181 1.36621 1.37154 1.37864 1.38739 Alpha virt. eigenvalues -- 1.39717 1.40012 1.40916 1.41893 1.42739 Alpha virt. eigenvalues -- 1.42996 1.43669 1.44261 1.44801 1.45197 Alpha virt. eigenvalues -- 1.46454 1.46636 1.47193 1.47594 1.48090 Alpha virt. eigenvalues -- 1.49570 1.50338 1.50737 1.51407 1.51934 Alpha virt. eigenvalues -- 1.52694 1.53016 1.54209 1.54636 1.55991 Alpha virt. eigenvalues -- 1.56329 1.57792 1.58097 1.59584 1.60017 Alpha virt. eigenvalues -- 1.61012 1.61445 1.62077 1.64676 1.66028 Alpha virt. eigenvalues -- 1.66176 1.66755 1.67207 1.67889 1.67994 Alpha virt. eigenvalues -- 1.68913 1.69994 1.71615 1.72814 1.73357 Alpha virt. eigenvalues -- 1.74752 1.75339 1.75978 1.76971 1.78053 Alpha virt. eigenvalues -- 1.80194 1.80707 1.81243 1.82303 1.83246 Alpha virt. eigenvalues -- 1.84046 1.84946 1.85856 1.86243 1.87005 Alpha virt. eigenvalues -- 1.88530 1.90786 1.91782 1.93272 1.94723 Alpha virt. eigenvalues -- 1.95358 1.95630 1.96431 1.97246 1.97594 Alpha virt. eigenvalues -- 1.98059 2.00256 2.01868 2.02148 2.02738 Alpha virt. eigenvalues -- 2.03398 2.04959 2.05309 2.06000 2.07501 Alpha virt. eigenvalues -- 2.07841 2.08447 2.09598 2.10399 2.11080 Alpha virt. eigenvalues -- 2.11605 2.12603 2.13689 2.14941 2.15464 Alpha virt. eigenvalues -- 2.16043 2.16317 2.17323 2.18701 2.19831 Alpha virt. eigenvalues -- 2.20036 2.20501 2.22930 2.23455 2.24289 Alpha virt. eigenvalues -- 2.24594 2.25546 2.26601 2.26935 2.28921 Alpha virt. eigenvalues -- 2.29436 2.30039 2.30761 2.31215 2.31996 Alpha virt. eigenvalues -- 2.32411 2.33468 2.33945 2.35408 2.35720 Alpha virt. eigenvalues -- 2.37190 2.38123 2.39336 2.40180 2.41035 Alpha virt. eigenvalues -- 2.41813 2.42573 2.43964 2.45044 2.45624 Alpha virt. eigenvalues -- 2.46924 2.47360 2.49208 2.50769 2.52903 Alpha virt. eigenvalues -- 2.53601 2.54883 2.55950 2.57172 2.58297 Alpha virt. eigenvalues -- 2.59296 2.60165 2.60902 2.62134 2.63893 Alpha virt. eigenvalues -- 2.64591 2.66012 2.66524 2.67276 2.68794 Alpha virt. eigenvalues -- 2.69270 2.71594 2.72928 2.73222 2.74662 Alpha virt. eigenvalues -- 2.74929 2.76439 2.77283 2.78151 2.79625 Alpha virt. eigenvalues -- 2.80946 2.81565 2.83165 2.83605 2.85039 Alpha virt. eigenvalues -- 2.85891 2.86484 2.87063 2.87678 2.89191 Alpha virt. eigenvalues -- 2.90001 2.90514 2.92084 2.92261 2.92981 Alpha virt. eigenvalues -- 2.93295 2.94112 2.96048 2.96453 2.97128 Alpha virt. eigenvalues -- 2.98197 2.99807 3.00099 3.01143 3.01439 Alpha virt. eigenvalues -- 3.02611 3.04263 3.04704 3.05073 3.05836 Alpha virt. eigenvalues -- 3.06787 3.07486 3.07904 3.08614 3.09795 Alpha virt. eigenvalues -- 3.10367 3.11119 3.12123 3.13277 3.13636 Alpha virt. eigenvalues -- 3.14300 3.15402 3.15822 3.16890 3.17263 Alpha virt. eigenvalues -- 3.17554 3.18722 3.18905 3.20001 3.20531 Alpha virt. eigenvalues -- 3.21103 3.22165 3.22649 3.23063 3.23846 Alpha virt. eigenvalues -- 3.24259 3.24543 3.25210 3.26377 3.27622 Alpha virt. eigenvalues -- 3.28327 3.28867 3.29754 3.30354 3.31222 Alpha virt. eigenvalues -- 3.32012 3.32823 3.33476 3.34072 3.34544 Alpha virt. eigenvalues -- 3.35305 3.36617 3.37147 3.37820 3.38350 Alpha virt. eigenvalues -- 3.38704 3.39427 3.40235 3.40769 3.41258 Alpha virt. eigenvalues -- 3.42407 3.42575 3.42688 3.44211 3.44258 Alpha virt. eigenvalues -- 3.44840 3.45932 3.46324 3.46627 3.47147 Alpha virt. eigenvalues -- 3.47760 3.47809 3.48392 3.48956 3.49622 Alpha virt. eigenvalues -- 3.49995 3.51067 3.51843 3.52298 3.52722 Alpha virt. eigenvalues -- 3.54104 3.55029 3.55341 3.56167 3.56432 Alpha virt. eigenvalues -- 3.56890 3.57388 3.58998 3.59345 3.60177 Alpha virt. eigenvalues -- 3.60522 3.62039 3.62204 3.62484 3.63547 Alpha virt. eigenvalues -- 3.64098 3.65203 3.65985 3.66827 3.67808 Alpha virt. eigenvalues -- 3.68494 3.69211 3.70182 3.71070 3.71484 Alpha virt. eigenvalues -- 3.72564 3.73168 3.74028 3.74907 3.76184 Alpha virt. eigenvalues -- 3.76669 3.77561 3.78829 3.79280 3.79497 Alpha virt. eigenvalues -- 3.79773 3.80585 3.81354 3.82110 3.82774 Alpha virt. eigenvalues -- 3.83315 3.85123 3.85294 3.86446 3.86947 Alpha virt. eigenvalues -- 3.87607 3.88300 3.88355 3.89597 3.90047 Alpha virt. eigenvalues -- 3.91051 3.92364 3.93419 3.93810 3.94146 Alpha virt. eigenvalues -- 3.94771 3.95561 3.96280 3.97360 3.98196 Alpha virt. eigenvalues -- 3.98638 3.99202 4.00475 4.00915 4.02008 Alpha virt. eigenvalues -- 4.02364 4.03519 4.04115 4.04730 4.05911 Alpha virt. eigenvalues -- 4.05958 4.06675 4.07511 4.07830 4.09990 Alpha virt. eigenvalues -- 4.10434 4.10730 4.11236 4.13452 4.13617 Alpha virt. eigenvalues -- 4.13891 4.14257 4.14832 4.15977 4.16607 Alpha virt. eigenvalues -- 4.17414 4.17707 4.18327 4.19382 4.19552 Alpha virt. eigenvalues -- 4.20803 4.21668 4.22044 4.22643 4.23565 Alpha virt. eigenvalues -- 4.23987 4.25502 4.26142 4.26394 4.26924 Alpha virt. eigenvalues -- 4.27657 4.28163 4.29192 4.30313 4.31257 Alpha virt. eigenvalues -- 4.31504 4.32720 4.33620 4.34407 4.35403 Alpha virt. eigenvalues -- 4.36062 4.36604 4.37394 4.39290 4.39894 Alpha virt. eigenvalues -- 4.40624 4.40985 4.42368 4.43197 4.43610 Alpha virt. eigenvalues -- 4.44631 4.45384 4.46235 4.46926 4.48180 Alpha virt. eigenvalues -- 4.48614 4.49600 4.50286 4.52037 4.54863 Alpha virt. eigenvalues -- 4.56119 4.56447 4.56923 4.57882 4.58160 Alpha virt. eigenvalues -- 4.59697 4.60797 4.61303 4.62203 4.62791 Alpha virt. eigenvalues -- 4.63500 4.65588 4.65846 4.66599 4.67926 Alpha virt. eigenvalues -- 4.69005 4.70060 4.70973 4.72290 4.73457 Alpha virt. eigenvalues -- 4.74274 4.74844 4.75754 4.77180 4.78546 Alpha virt. eigenvalues -- 4.80165 4.81932 4.82436 4.84271 4.86422 Alpha virt. eigenvalues -- 4.87160 4.87829 4.89060 4.89413 4.90667 Alpha virt. eigenvalues -- 4.91759 4.92419 4.93022 4.93471 4.94420 Alpha virt. eigenvalues -- 4.95470 4.97266 4.98467 4.99619 5.00905 Alpha virt. eigenvalues -- 5.01981 5.02610 5.03302 5.04294 5.04527 Alpha virt. eigenvalues -- 5.06483 5.07261 5.07615 5.09458 5.09766 Alpha virt. eigenvalues -- 5.10235 5.11373 5.12325 5.12838 5.13963 Alpha virt. eigenvalues -- 5.14519 5.15179 5.16228 5.17857 5.18305 Alpha virt. eigenvalues -- 5.19271 5.20722 5.22260 5.24037 5.25298 Alpha virt. eigenvalues -- 5.25425 5.25882 5.27163 5.28101 5.28952 Alpha virt. eigenvalues -- 5.29428 5.31450 5.32173 5.33069 5.33522 Alpha virt. eigenvalues -- 5.34941 5.36797 5.38099 5.38315 5.41498 Alpha virt. eigenvalues -- 5.42771 5.42821 5.44759 5.45392 5.45872 Alpha virt. eigenvalues -- 5.48657 5.49500 5.50964 5.52172 5.52478 Alpha virt. eigenvalues -- 5.54275 5.57376 5.58614 5.59679 5.60410 Alpha virt. eigenvalues -- 5.61806 5.63469 5.63711 5.65131 5.65572 Alpha virt. eigenvalues -- 5.67317 5.68266 5.68774 5.69981 5.70918 Alpha virt. eigenvalues -- 5.72136 5.74222 5.75266 5.76266 5.77568 Alpha virt. eigenvalues -- 5.77939 5.78636 5.80519 5.81204 5.82863 Alpha virt. eigenvalues -- 5.83324 5.83417 5.84774 5.85293 5.86399 Alpha virt. eigenvalues -- 5.87188 5.87546 5.89612 5.90991 5.91726 Alpha virt. eigenvalues -- 5.93558 5.95182 5.96577 5.98735 5.99690 Alpha virt. eigenvalues -- 6.02004 6.03197 6.05105 6.05624 6.06607 Alpha virt. eigenvalues -- 6.09993 6.11441 6.12704 6.15276 6.16750 Alpha virt. eigenvalues -- 6.18611 6.20402 6.23187 6.24108 6.26774 Alpha virt. eigenvalues -- 6.27837 6.29780 6.38342 6.41568 6.41759 Alpha virt. eigenvalues -- 6.46055 6.48332 6.56976 6.62042 6.62543 Alpha virt. eigenvalues -- 6.63274 6.64571 6.66509 6.67718 6.68079 Alpha virt. eigenvalues -- 6.73307 6.75199 6.77151 6.77726 6.78196 Alpha virt. eigenvalues -- 6.78647 6.80929 6.81466 6.82510 6.83997 Alpha virt. eigenvalues -- 6.84712 6.85090 6.85734 6.86350 6.86877 Alpha virt. eigenvalues -- 6.87245 6.89739 6.90452 6.91391 6.93287 Alpha virt. eigenvalues -- 6.95212 7.00782 7.02206 7.02802 7.03837 Alpha virt. eigenvalues -- 7.04831 7.07056 7.08547 7.10041 7.10737 Alpha virt. eigenvalues -- 7.15987 7.16286 7.17432 7.18188 7.20584 Alpha virt. eigenvalues -- 7.22692 7.23570 7.24912 7.26261 7.27441 Alpha virt. 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-0.045716 0.016867 6 C 0.000103 0.001159 -0.000005 -0.000001 0.015722 -0.003368 7 C -0.000061 -0.000623 0.000003 0.000000 -0.000829 -0.040157 8 C -0.000714 -0.000872 -0.000021 -0.000006 -0.000441 -0.025043 9 C 0.004333 0.004754 0.000288 -0.000136 0.000128 0.036839 10 C -0.019642 0.003431 -0.000302 -0.000226 0.000070 0.000549 11 C 0.000866 -0.001230 -0.000482 0.000009 0.007853 -0.000355 12 N 0.370051 0.002430 0.004448 -0.005163 0.000000 0.000009 13 N 0.003594 0.388725 -0.004945 0.003770 0.001606 0.001005 14 N -0.008727 -0.007336 0.405038 0.404360 0.000004 0.000003 15 O -0.000000 -0.000170 0.000000 0.000000 -0.000043 -0.000092 16 O 0.000043 0.000042 0.000000 0.000000 0.000032 -0.000098 17 O -0.000000 -0.000010 0.000000 -0.000000 0.000009 -0.000001 18 O -0.000001 0.022542 -0.000095 -0.000000 0.332087 -0.000078 19 O 0.000001 0.000016 -0.000000 -0.000000 0.000130 0.359858 20 O 0.012445 0.000003 0.000011 -0.000062 -0.000000 0.000006 21 O 0.000446 0.000551 -0.000204 -0.000092 0.000005 -0.000003 22 O 0.000000 -0.000000 0.000000 -0.000000 -0.000037 -0.001056 23 H -0.000000 -0.000001 -0.000000 -0.000000 -0.000008 -0.000594 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000230 25 H 0.000001 -0.001069 0.000007 -0.000001 -0.008357 0.003684 26 H 0.000000 -0.000134 0.000000 0.000000 0.004086 -0.002914 27 H -0.000132 0.000022 -0.000000 0.000000 -0.000009 -0.001811 28 H 0.000162 0.000275 0.000028 -0.000008 -0.000094 0.001368 29 H -0.001283 0.000044 0.000032 0.000083 0.000006 -0.000020 30 H 0.000004 0.002447 0.000023 0.000005 -0.000978 -0.000001 31 H 0.548985 -0.000327 0.000194 0.002889 0.000000 -0.000002 32 H -0.000327 0.530230 0.002537 0.000066 -0.001394 0.000017 33 H 0.000194 0.002537 0.473798 -0.029325 0.000003 -0.000000 34 H 0.002889 0.000066 -0.029325 0.478352 0.000000 0.000000 35 H 0.000000 -0.001394 0.000003 0.000000 0.516983 0.000074 36 H -0.000002 0.000017 -0.000000 0.000000 0.000074 0.498250 37 H 0.001379 -0.000006 -0.000000 0.000000 0.000000 0.000004 38 H -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000173 39 H -0.000002 -0.000034 0.000002 0.000000 0.000003 0.000001 37 38 39 1 C -0.000463 0.000000 -0.000698 2 C -0.000198 -0.001327 -0.073727 3 C 0.000003 -0.054181 -0.000030 4 C -0.001636 0.000057 0.015893 5 C 0.000091 -0.000599 0.001384 6 C 0.000015 0.020759 -0.001004 7 C 0.000073 -0.004239 -0.000099 8 C 0.005460 -0.002602 -0.001669 9 C 0.022690 0.000214 0.003649 10 C -0.069420 0.000000 -0.003520 11 C 0.000239 0.000327 -0.047556 12 N 0.009410 -0.000000 0.000242 13 N -0.000054 0.000003 -0.000783 14 N 0.000013 -0.000000 0.000026 15 O 0.000001 0.003255 0.006794 16 O -0.000039 0.000358 0.003178 17 O -0.000000 -0.000028 0.330644 18 O -0.000000 -0.000008 -0.000012 19 O 0.000000 0.000165 -0.000001 20 O 0.338482 -0.000000 0.000000 21 O 0.000116 -0.000001 0.067614 22 O 0.000000 0.334520 -0.000000 23 H 0.000000 -0.013613 -0.000156 24 H 0.000001 0.008173 -0.000002 25 H -0.000003 -0.000059 0.000038 26 H 0.000000 -0.004557 0.000052 27 H -0.001870 0.000013 0.000016 28 H -0.001483 -0.000010 0.000028 29 H -0.009671 -0.000001 0.002515 30 H -0.000000 -0.000006 0.005053 31 H 0.001379 -0.000000 -0.000002 32 H -0.000006 0.000000 -0.000034 33 H -0.000000 -0.000000 0.000002 34 H 0.000000 -0.000000 0.000000 35 H 0.000000 0.000005 0.000003 36 H 0.000004 0.000173 0.000001 37 H 0.499748 0.000000 -0.000006 38 H 0.000000 0.514041 -0.000009 39 H -0.000006 -0.000009 0.477316 Mulliken charges: 1 1 C 0.333057 2 C 0.350037 3 C -0.056040 4 C 0.641878 5 C -0.170315 6 C 0.248420 7 C 0.176600 8 C 0.149294 9 C -0.095794 10 C -0.004998 11 C -0.157051 12 N -0.080447 13 N -0.204150 14 N -0.194247 15 O -0.373209 16 O -0.370243 17 O -0.353936 18 O -0.353509 19 O -0.366065 20 O -0.344524 21 O -0.767763 22 O -0.380097 23 H 0.108202 24 H 0.088283 25 H 0.093967 26 H 0.112505 27 H 0.117288 28 H 0.077293 29 H 0.115708 30 H 0.066181 31 H 0.124875 32 H 0.134122 33 H 0.175803 34 H 0.172105 35 H 0.181595 36 H 0.184009 37 H 0.207125 38 H 0.199179 39 H 0.214861 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333057 2 C 0.350037 3 C 0.140445 4 C 0.641878 5 C -0.076348 6 C 0.360925 7 C 0.176600 8 C 0.266582 9 C -0.018501 10 C 0.110710 11 C -0.090870 12 N 0.044428 13 N -0.070029 14 N 0.153661 15 O -0.373209 16 O -0.370243 17 O -0.139074 18 O -0.171914 19 O -0.182055 20 O -0.137399 21 O -0.767763 22 O -0.180917 APT charges: 1 1 C 1.745280 2 C 1.403187 3 C 0.540918 4 C 0.230249 5 C 0.545202 6 C 0.406596 7 C 0.383887 8 C 0.497318 9 C -0.072866 10 C 0.913181 11 C 0.572931 12 N -0.921607 13 N -0.892490 14 N -0.964612 15 O -0.930632 16 O -0.944401 17 O -0.863878 18 O -0.785656 19 O -0.749505 20 O -0.791422 21 O -1.147842 22 O -0.743734 23 H 0.008869 24 H -0.028037 25 H -0.083524 26 H -0.021813 27 H -0.022356 28 H -0.026396 29 H 0.028413 30 H -0.120653 31 H 0.254742 32 H 0.274630 33 H 0.298140 34 H 0.298304 35 H 0.317764 36 H 0.321760 37 H 0.322670 38 H 0.313832 39 H 0.433552 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.745280 2 C 1.403187 3 C 0.521750 4 C 0.230249 5 C 0.461678 6 C 0.384783 7 C 0.383887 8 C 0.474962 9 C -0.099262 10 C 0.941593 11 C 0.452278 12 N -0.666865 13 N -0.617860 14 N -0.368168 15 O -0.930632 16 O -0.944401 17 O -0.430326 18 O -0.467892 19 O -0.427744 20 O -0.468752 21 O -1.147842 22 O -0.429903 Electronic spatial extent (au): = 5150.0162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7495 Y= -2.4103 Z= 8.4160 Tot= 14.6522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3925 YY= -127.8308 ZZ= -130.9113 XY= 8.7878 XZ= -11.0279 YZ= 25.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.6523 YY= -9.7859 ZZ= -12.8664 XY= 8.7878 XZ= -11.0279 YZ= 25.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.2078 YYY= -10.4551 ZZZ= 50.9388 XYY= -19.6294 XXY= 24.0884 XXZ= 19.1943 XZZ= -15.8854 YZZ= -2.7571 YYZ= 0.9547 XYZ= -14.1773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2710.7425 YYYY= -1429.9638 ZZZZ= -1159.7819 XXXY= 147.5384 XXXZ= -289.6657 YYYX= 13.2093 YYYZ= 154.2290 ZZZX= 20.4788 ZZZY= 98.6205 XXYY= -771.5893 XXZZ= -856.2849 YYZZ= -373.1945 XXYZ= 187.0200 YYXZ= 27.4780 ZZXY= 48.0639 N-N= 2.257315028824D+03 E-N=-7.320063379407D+03 KE= 1.190332972168D+03 Exact polarizability: 228.672 -0.348 203.371 -0.584 6.353 191.435 Approx polarizability: 190.399 1.910 187.307 1.620 5.230 180.917 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53611 LenP2D= 111445. 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 --- -8.9850 -5.7635 -0.0007 -0.0006 0.0006 7.5224 Low frequencies --- 52.2011 56.8360 66.3076 Diagonal vibrational polarizability: 346.8491366 601.6895027 1918.4459265 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 -- 52.0881 56.2289 66.2140 Red. masses -- 6.0908 1.2737 3.7950 Frc consts -- 0.0097 0.0024 0.0098 IR Inten -- 4.1236 224.9645 26.4627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.12 0.00 -0.01 0.02 -0.01 -0.01 0.06 2 6 0.02 0.02 -0.05 -0.01 0.00 -0.00 0.05 -0.04 0.01 3 6 -0.01 -0.01 0.05 -0.00 -0.00 -0.00 -0.02 -0.04 0.06 4 6 -0.01 0.04 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.03 5 6 -0.01 0.05 -0.06 0.00 0.01 -0.00 -0.02 -0.00 -0.01 6 6 -0.00 0.04 -0.04 0.00 0.01 -0.01 -0.01 -0.03 0.04 7 6 -0.02 0.03 -0.01 0.00 0.00 -0.00 -0.03 -0.03 0.05 8 6 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.02 -0.03 0.03 9 6 -0.00 0.04 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.01 10 6 -0.01 0.04 -0.04 0.00 0.00 0.00 -0.03 0.04 -0.04 11 6 0.00 0.02 -0.07 -0.01 0.00 0.00 0.05 0.00 -0.03 12 7 0.01 -0.03 0.06 -0.00 -0.01 0.01 -0.02 0.01 0.02 13 7 0.00 0.03 -0.04 0.00 -0.01 0.02 -0.01 0.03 -0.04 14 7 0.00 -0.19 0.34 0.00 0.06 -0.11 -0.01 -0.06 0.14 15 8 0.01 0.02 -0.04 -0.00 0.00 -0.01 0.04 -0.05 0.03 16 8 0.02 0.02 -0.04 -0.00 0.00 -0.00 0.03 -0.04 0.03 17 8 0.02 0.01 -0.05 -0.01 0.00 -0.00 0.10 -0.05 0.01 18 8 -0.01 0.06 -0.09 0.00 0.01 -0.00 -0.00 0.00 -0.02 19 8 -0.07 0.04 0.00 0.00 0.01 0.00 -0.05 -0.02 0.06 20 8 0.01 0.04 -0.12 0.01 0.00 -0.01 -0.04 0.04 -0.13 21 8 0.02 0.02 -0.08 -0.01 -0.01 0.00 0.08 0.02 -0.06 22 8 0.00 -0.22 0.25 0.00 -0.03 0.02 -0.05 0.23 -0.16 23 1 0.10 0.16 0.09 0.01 0.02 0.01 -0.09 -0.30 -0.00 24 1 -0.12 -0.05 -0.10 -0.02 -0.01 -0.02 0.10 0.01 0.31 25 1 -0.02 0.08 -0.05 0.01 0.01 -0.00 -0.06 0.00 -0.00 26 1 -0.01 0.04 -0.03 0.00 0.01 -0.01 -0.02 -0.04 0.05 27 1 0.00 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 0.04 28 1 -0.01 0.04 -0.05 0.00 0.00 0.00 -0.06 0.01 -0.01 29 1 -0.07 0.11 -0.02 -0.01 0.02 0.01 -0.04 0.11 -0.01 30 1 -0.00 0.03 -0.08 -0.01 0.00 -0.00 0.06 -0.00 -0.03 31 1 -0.00 -0.14 0.22 -0.00 0.08 -0.09 -0.02 -0.02 0.07 32 1 -0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.02 0.00 33 1 -0.00 -0.14 0.24 0.01 -0.30 0.53 -0.00 -0.16 0.32 34 1 0.01 -0.16 0.27 0.02 -0.39 0.66 -0.00 -0.19 0.38 35 1 -0.02 0.08 -0.09 0.01 0.01 -0.02 -0.00 0.00 -0.02 36 1 -0.09 0.06 -0.03 -0.01 -0.00 -0.01 -0.04 0.02 0.06 37 1 0.12 0.09 -0.15 -0.00 0.01 -0.01 0.06 0.10 -0.16 38 1 0.20 -0.21 0.33 0.03 -0.03 0.03 -0.25 0.19 -0.31 39 1 0.02 0.00 -0.06 -0.02 -0.00 0.00 0.11 -0.04 -0.01 4 5 6 A A A Frequencies -- 100.3456 129.8567 140.9242 Red. masses -- 4.5588 2.4337 3.5847 Frc consts -- 0.0270 0.0242 0.0419 IR Inten -- 20.0127 34.6725 74.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.04 -0.01 0.01 0.02 0.04 2 6 0.05 0.07 0.01 -0.01 0.02 0.03 -0.01 -0.02 -0.02 3 6 -0.02 -0.01 -0.03 -0.05 -0.08 -0.02 0.06 0.09 0.03 4 6 -0.02 0.02 -0.07 -0.01 0.02 0.02 0.02 -0.03 0.00 5 6 -0.04 -0.02 -0.02 -0.01 0.05 0.01 0.01 -0.02 -0.01 6 6 -0.02 -0.03 0.03 0.00 0.01 0.02 -0.00 -0.04 -0.00 7 6 -0.03 -0.02 -0.04 -0.01 0.00 0.02 0.01 -0.02 -0.04 8 6 -0.02 0.04 -0.08 -0.02 0.02 0.03 0.01 -0.01 -0.06 9 6 -0.01 0.03 -0.05 0.00 0.02 0.04 0.02 -0.03 -0.01 10 6 -0.03 -0.08 0.06 0.03 0.01 0.03 -0.04 0.00 0.03 11 6 0.02 0.03 -0.05 -0.01 0.02 0.02 -0.01 -0.04 -0.01 12 7 -0.02 -0.02 0.02 0.02 -0.09 0.09 -0.01 -0.05 0.17 13 7 -0.02 0.04 -0.08 -0.04 0.02 -0.01 0.03 0.01 0.01 14 7 -0.02 -0.04 0.04 -0.03 -0.04 -0.09 0.03 0.12 -0.04 15 8 0.02 0.02 0.07 0.00 0.01 0.03 -0.01 -0.03 -0.00 16 8 0.03 0.08 -0.05 -0.02 0.02 0.02 0.00 -0.00 -0.05 17 8 0.13 0.13 0.05 0.01 0.03 0.03 0.00 0.02 0.00 18 8 -0.01 -0.02 -0.00 0.03 0.06 -0.05 0.03 -0.01 -0.04 19 8 -0.07 -0.12 -0.09 -0.04 -0.01 0.02 -0.03 -0.12 -0.10 20 8 0.02 -0.07 0.29 0.08 0.00 -0.08 -0.06 -0.00 -0.10 21 8 0.08 -0.01 -0.09 -0.01 0.02 0.02 -0.03 -0.07 0.02 22 8 -0.03 -0.00 -0.03 0.03 -0.11 -0.12 -0.06 0.15 0.17 23 1 -0.02 -0.00 -0.03 -0.09 -0.15 -0.03 0.13 0.14 0.04 24 1 -0.01 -0.01 -0.04 -0.10 -0.09 0.04 0.13 0.09 -0.02 25 1 -0.12 -0.03 -0.03 -0.05 0.09 0.04 -0.02 0.00 0.01 26 1 -0.03 -0.07 0.08 0.01 0.00 0.02 0.00 -0.04 -0.01 27 1 -0.03 0.04 -0.12 -0.02 0.02 0.03 0.01 -0.01 -0.06 28 1 0.07 0.06 -0.03 0.04 0.02 0.04 0.09 -0.05 -0.02 29 1 -0.06 -0.25 -0.01 -0.01 0.08 0.05 -0.12 0.10 0.06 30 1 -0.02 0.04 -0.04 -0.01 0.02 0.01 -0.03 -0.04 -0.02 31 1 -0.03 -0.06 0.09 0.04 -0.15 0.13 -0.02 -0.07 0.21 32 1 -0.03 0.03 -0.08 -0.09 0.06 -0.14 0.05 0.07 -0.11 33 1 -0.02 -0.08 0.12 -0.07 -0.02 -0.12 0.07 0.15 -0.08 34 1 -0.01 -0.15 0.23 -0.01 -0.03 -0.16 0.00 0.16 -0.05 35 1 0.01 -0.03 -0.01 0.09 0.10 -0.11 0.11 0.02 -0.11 36 1 0.20 0.31 0.17 0.31 0.57 0.35 0.37 0.50 0.29 37 1 -0.29 -0.23 0.39 0.27 0.07 -0.12 0.09 0.09 -0.15 38 1 -0.05 0.01 -0.01 0.01 -0.12 -0.14 -0.02 0.13 0.15 39 1 0.17 0.12 -0.03 0.02 0.03 0.02 0.02 0.02 -0.03 7 8 9 A A A Frequencies -- 150.4038 159.8973 167.4311 Red. masses -- 2.5699 2.1108 2.0024 Frc consts -- 0.0343 0.0318 0.0331 IR Inten -- 9.2798 107.6813 56.8712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 -0.01 0.02 0.02 -0.02 -0.00 2 6 0.03 0.01 0.01 -0.00 0.02 -0.01 0.00 0.04 0.02 3 6 -0.01 0.05 -0.08 -0.01 -0.06 0.06 0.00 -0.05 0.04 4 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.02 -0.01 0.02 5 6 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 6 6 -0.02 0.01 0.02 0.00 -0.02 -0.02 0.02 -0.01 -0.00 7 6 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 8 6 -0.01 0.01 0.02 -0.01 0.00 -0.04 0.01 0.01 -0.03 9 6 -0.02 0.01 0.01 0.00 0.01 -0.02 0.01 -0.00 -0.01 10 6 -0.04 -0.00 0.04 0.00 -0.01 0.01 -0.00 -0.02 0.00 11 6 0.01 -0.01 -0.04 -0.00 0.02 0.01 -0.01 -0.01 0.02 12 7 -0.02 -0.07 0.16 0.01 -0.07 0.11 0.02 -0.00 -0.03 13 7 -0.03 0.06 -0.07 0.01 0.00 0.00 0.02 -0.03 0.04 14 7 -0.03 0.05 -0.04 0.01 0.02 -0.04 0.02 -0.02 -0.02 15 8 -0.01 0.03 0.04 0.01 -0.01 -0.01 0.01 0.02 0.01 16 8 0.01 0.01 0.02 -0.01 0.02 -0.03 0.01 0.04 -0.02 17 8 0.09 0.00 0.01 -0.02 0.04 0.00 -0.02 0.08 0.03 18 8 -0.05 -0.03 0.06 0.05 0.02 -0.04 0.05 0.05 -0.09 19 8 0.10 0.03 -0.00 -0.10 0.00 0.01 -0.07 0.00 0.00 20 8 -0.05 -0.01 -0.04 0.16 -0.00 -0.01 -0.13 -0.03 0.04 21 8 0.04 -0.07 -0.06 -0.02 0.02 0.03 -0.00 -0.06 0.03 22 8 0.03 -0.05 -0.05 -0.04 0.03 0.01 -0.01 0.01 -0.00 23 1 -0.04 0.18 -0.05 0.01 -0.16 0.03 0.01 -0.13 0.02 24 1 -0.04 0.04 -0.21 0.02 -0.04 0.17 0.01 -0.04 0.12 25 1 -0.01 -0.06 -0.02 0.05 0.02 0.00 0.04 0.07 0.03 26 1 -0.03 0.01 0.04 0.02 -0.04 -0.02 0.03 -0.03 -0.00 27 1 -0.01 0.00 0.02 -0.02 0.01 -0.06 0.01 0.02 -0.06 28 1 -0.03 0.03 0.02 -0.01 -0.00 -0.03 0.02 -0.02 -0.02 29 1 -0.11 0.06 0.06 -0.07 0.03 0.02 0.02 -0.07 -0.01 30 1 -0.03 -0.00 -0.05 0.00 0.01 0.02 -0.06 -0.00 0.01 31 1 -0.02 -0.16 0.26 -0.00 -0.06 0.11 0.02 -0.02 -0.02 32 1 -0.02 0.12 -0.19 -0.00 0.03 -0.07 0.01 -0.04 0.04 33 1 -0.03 0.06 -0.06 0.01 0.06 -0.11 0.01 -0.04 0.02 34 1 -0.03 0.03 -0.00 0.01 0.04 -0.07 0.02 -0.01 -0.04 35 1 -0.12 -0.07 0.13 0.01 0.01 -0.01 0.06 0.08 -0.11 36 1 -0.22 -0.54 -0.29 -0.44 -0.51 -0.35 -0.25 -0.25 -0.19 37 1 0.33 0.05 -0.10 -0.47 -0.01 0.05 0.82 -0.03 -0.06 38 1 0.03 -0.00 0.06 -0.08 0.01 -0.05 -0.03 -0.00 -0.05 39 1 0.11 -0.03 -0.05 -0.02 0.05 0.01 -0.02 0.05 0.03 10 11 12 A A A Frequencies -- 172.5401 192.3436 218.5730 Red. masses -- 3.6824 3.2686 1.6864 Frc consts -- 0.0646 0.0712 0.0475 IR Inten -- 33.4223 6.1690 130.6132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.04 0.00 0.02 -0.01 0.01 -0.01 2 6 -0.01 -0.04 -0.04 0.01 0.02 -0.05 -0.01 0.01 -0.01 3 6 0.01 0.03 0.00 0.01 -0.11 0.10 -0.01 -0.02 0.01 4 6 -0.01 0.06 -0.02 0.03 -0.02 -0.04 -0.00 0.03 0.00 5 6 0.01 -0.00 0.00 0.01 -0.04 -0.02 0.01 -0.02 0.02 6 6 -0.00 -0.02 -0.02 0.02 0.05 -0.05 -0.00 0.00 -0.02 7 6 -0.00 -0.02 -0.02 -0.00 0.04 0.00 -0.01 0.00 -0.01 8 6 -0.02 -0.01 0.01 0.03 0.02 -0.04 -0.01 0.01 -0.00 9 6 -0.00 0.05 0.02 0.02 -0.02 -0.05 -0.01 0.03 -0.00 10 6 0.02 -0.01 0.03 -0.02 -0.03 0.00 0.01 0.03 -0.01 11 6 0.04 0.09 0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.02 12 7 0.03 -0.05 0.02 0.01 -0.03 0.07 0.01 0.02 -0.02 13 7 -0.04 0.05 -0.07 0.05 -0.00 -0.02 -0.02 0.03 -0.02 14 7 -0.03 -0.09 -0.05 0.05 0.06 -0.00 -0.02 -0.02 0.00 15 8 0.02 -0.07 -0.05 0.00 0.05 -0.06 -0.02 0.02 -0.01 16 8 -0.07 -0.05 -0.01 0.05 0.02 -0.04 0.00 0.01 -0.00 17 8 -0.02 -0.09 -0.06 -0.05 0.02 -0.06 -0.00 -0.00 -0.02 18 8 0.08 -0.01 0.10 -0.10 -0.11 0.17 0.04 -0.06 0.14 19 8 0.00 -0.05 -0.04 -0.11 0.12 0.05 -0.02 0.02 0.00 20 8 0.01 -0.02 0.08 -0.05 -0.04 0.01 0.03 0.03 0.01 21 8 -0.02 0.26 0.03 0.00 0.02 -0.01 -0.01 -0.10 -0.01 22 8 -0.04 0.06 0.07 0.02 -0.02 -0.02 -0.02 0.01 0.01 23 1 0.04 0.08 0.01 0.03 -0.32 0.04 0.01 -0.05 0.01 24 1 0.05 0.04 -0.04 -0.03 -0.09 0.31 -0.01 -0.01 0.05 25 1 0.01 -0.06 -0.03 0.04 -0.14 -0.07 0.03 -0.09 -0.02 26 1 0.00 -0.01 -0.04 0.02 0.07 -0.07 0.01 -0.01 -0.03 27 1 -0.06 -0.02 0.04 0.06 0.02 -0.05 -0.03 0.01 0.00 28 1 -0.02 0.09 0.04 0.06 -0.02 -0.05 -0.01 0.03 -0.00 29 1 0.02 -0.06 0.02 -0.07 -0.05 -0.01 0.01 0.02 -0.01 30 1 0.18 0.07 0.06 0.02 -0.00 0.01 -0.05 0.01 -0.06 31 1 0.04 -0.16 0.11 -0.00 -0.04 0.11 0.01 -0.01 0.00 32 1 -0.09 0.08 -0.16 0.08 0.01 -0.03 -0.04 0.03 -0.01 33 1 -0.09 -0.12 -0.01 0.09 0.08 -0.03 -0.04 -0.03 0.01 34 1 0.00 -0.16 -0.03 0.03 0.08 0.04 -0.00 -0.03 -0.02 35 1 0.08 -0.11 0.14 -0.30 -0.23 0.37 0.78 0.15 -0.52 36 1 -0.02 -0.11 -0.05 0.01 0.39 0.13 -0.04 0.00 -0.02 37 1 0.73 -0.04 0.01 0.20 -0.04 -0.01 0.07 0.02 0.00 38 1 -0.03 0.06 0.08 0.02 -0.08 -0.15 0.02 -0.03 -0.06 39 1 -0.04 0.02 0.01 -0.07 0.01 -0.02 0.01 -0.04 -0.05 13 14 15 A A A Frequencies -- 223.4440 245.5602 266.8132 Red. masses -- 2.5288 3.0128 5.3923 Frc consts -- 0.0744 0.1070 0.2262 IR Inten -- 12.8391 113.3315 36.4869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.06 0.00 -0.02 0.00 -0.02 -0.03 2 6 0.02 0.01 0.02 -0.00 0.02 0.02 -0.02 -0.00 -0.04 3 6 0.03 -0.00 0.01 0.06 -0.04 0.03 0.03 -0.01 0.02 4 6 -0.01 -0.05 -0.02 -0.03 0.00 0.00 0.01 -0.01 -0.02 5 6 -0.01 -0.03 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.00 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.02 -0.01 -0.01 -0.01 7 6 0.02 0.00 0.01 0.04 -0.02 -0.01 0.02 0.02 -0.01 8 6 0.02 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.02 9 6 -0.01 -0.06 -0.02 -0.02 -0.01 -0.00 -0.01 -0.03 -0.05 10 6 -0.04 -0.05 0.01 -0.03 -0.00 -0.01 -0.03 -0.04 -0.04 11 6 0.03 0.03 0.04 -0.00 -0.02 0.02 -0.06 0.02 -0.04 12 7 -0.03 -0.04 0.05 -0.02 0.01 -0.00 -0.01 -0.01 -0.02 13 7 -0.00 -0.04 -0.00 -0.07 0.06 -0.05 0.01 -0.01 -0.03 14 7 -0.01 0.03 -0.02 -0.09 -0.07 -0.04 0.00 -0.04 -0.01 15 8 0.04 0.00 0.00 0.02 0.02 -0.01 -0.09 0.02 0.02 16 8 0.02 0.01 0.01 0.03 0.02 0.01 0.00 0.00 -0.03 17 8 -0.04 0.03 0.02 -0.14 0.06 0.02 0.31 -0.00 0.00 18 8 -0.10 -0.04 -0.08 0.21 0.00 0.01 0.12 -0.01 -0.02 19 8 0.06 0.06 0.04 0.07 0.05 0.04 0.04 0.14 0.07 20 8 -0.10 -0.05 -0.00 -0.09 0.00 -0.01 -0.11 -0.04 -0.01 21 8 0.05 0.18 -0.02 0.06 -0.05 -0.05 -0.28 0.05 0.20 22 8 0.04 -0.00 0.00 0.04 0.02 0.03 0.03 0.00 0.01 23 1 0.03 -0.01 0.01 0.09 -0.10 0.02 0.04 -0.05 0.01 24 1 0.02 -0.00 0.02 0.08 -0.03 0.11 0.02 -0.01 0.07 25 1 0.02 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.01 0.01 26 1 -0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.01 -0.00 -0.02 27 1 0.05 -0.01 -0.02 -0.01 0.00 -0.02 0.03 -0.01 -0.04 28 1 0.01 -0.05 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.05 29 1 -0.07 -0.05 0.01 -0.02 0.00 -0.01 -0.04 -0.06 -0.05 30 1 0.07 -0.01 0.12 -0.05 -0.01 0.02 0.02 0.02 -0.04 31 1 -0.04 -0.07 0.10 -0.02 -0.23 0.28 -0.02 -0.14 0.16 32 1 0.01 -0.02 -0.05 -0.10 0.14 -0.28 -0.02 0.05 -0.18 33 1 0.02 0.02 0.00 -0.15 -0.22 0.21 -0.01 -0.15 0.18 34 1 -0.02 0.05 -0.02 -0.06 -0.05 -0.16 0.01 -0.02 -0.06 35 1 0.50 0.27 -0.65 -0.09 -0.23 0.33 0.09 -0.08 0.03 36 1 0.01 -0.03 -0.01 0.08 0.08 0.05 -0.00 0.11 0.01 37 1 -0.25 -0.04 0.01 -0.44 0.00 0.03 -0.37 -0.05 0.02 38 1 0.05 -0.01 -0.01 0.02 0.01 0.00 0.03 -0.00 -0.00 39 1 -0.08 0.06 0.11 -0.20 -0.03 0.12 0.48 0.20 -0.31 16 17 18 A A A Frequencies -- 273.6901 296.7186 315.2271 Red. masses -- 2.5359 3.2143 3.5211 Frc consts -- 0.1119 0.1667 0.2061 IR Inten -- 4.0409 5.9929 18.6956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 -0.06 0.03 0.01 0.06 0.02 -0.03 2 6 0.00 0.03 0.01 -0.05 0.00 -0.01 -0.06 0.02 0.02 3 6 -0.05 0.00 -0.03 0.16 -0.07 0.10 -0.05 -0.05 -0.00 4 6 -0.02 -0.00 -0.02 -0.05 0.03 -0.04 -0.00 -0.01 -0.06 5 6 0.02 -0.02 -0.03 -0.05 -0.03 -0.02 -0.03 -0.08 -0.03 6 6 0.00 -0.02 -0.03 -0.02 -0.04 0.02 -0.04 -0.07 0.02 7 6 -0.02 -0.00 -0.02 0.08 -0.04 0.02 -0.01 -0.06 0.02 8 6 -0.04 -0.01 0.01 0.04 0.01 -0.00 -0.02 -0.04 0.03 9 6 -0.03 -0.01 0.01 0.01 0.04 0.00 -0.01 -0.00 -0.02 10 6 -0.04 -0.03 0.03 -0.01 0.03 0.03 0.04 -0.01 -0.05 11 6 -0.02 0.02 -0.03 -0.08 0.01 -0.06 -0.06 -0.00 -0.04 12 7 -0.06 -0.06 0.02 -0.04 0.01 0.03 0.04 0.03 -0.05 13 7 0.00 -0.09 0.05 -0.05 0.02 -0.03 0.05 0.04 -0.07 14 7 0.00 0.03 0.00 -0.06 0.03 0.03 0.12 0.11 0.07 15 8 -0.00 0.02 0.00 -0.08 -0.00 0.02 -0.10 0.03 0.06 16 8 -0.03 0.02 0.02 0.02 0.01 -0.00 0.00 0.01 0.04 17 8 0.05 0.02 0.01 -0.02 0.02 -0.00 -0.07 0.04 0.04 18 8 0.15 -0.01 0.02 -0.00 -0.02 -0.03 0.02 -0.07 -0.07 19 8 0.05 0.11 0.05 0.06 -0.10 -0.01 0.13 0.02 0.08 20 8 0.02 -0.04 -0.02 0.04 0.04 0.01 0.13 -0.00 0.02 21 8 0.05 0.03 -0.10 -0.09 0.03 -0.05 -0.06 0.04 -0.06 22 8 -0.09 0.01 0.03 0.20 0.00 -0.01 -0.10 -0.00 0.02 23 1 -0.03 0.04 -0.02 0.18 -0.25 0.06 -0.05 -0.07 -0.01 24 1 -0.03 0.00 -0.06 0.16 -0.06 0.29 -0.01 -0.05 0.01 25 1 -0.00 -0.03 -0.04 -0.11 -0.04 -0.03 -0.13 -0.08 -0.03 26 1 -0.00 -0.04 -0.01 -0.05 0.03 0.02 -0.05 -0.07 0.03 27 1 -0.04 -0.01 -0.02 -0.00 0.00 -0.01 -0.04 -0.03 -0.01 28 1 -0.01 0.02 0.03 0.01 0.07 0.02 -0.06 0.02 -0.01 29 1 -0.05 -0.01 0.03 -0.03 0.05 0.04 0.04 -0.04 -0.06 30 1 -0.05 0.02 -0.00 -0.06 0.01 -0.07 -0.07 -0.01 -0.02 31 1 -0.05 0.30 -0.42 -0.02 0.24 -0.30 0.01 -0.17 0.23 32 1 0.02 -0.23 0.38 -0.01 -0.09 0.23 0.05 0.14 -0.31 33 1 0.02 0.28 -0.44 -0.07 0.24 -0.35 0.27 -0.04 0.37 34 1 -0.01 -0.06 0.21 -0.05 -0.12 0.29 0.03 0.29 -0.01 35 1 0.08 -0.15 0.13 -0.00 -0.03 -0.02 -0.01 -0.08 -0.04 36 1 0.07 0.13 0.07 0.03 -0.15 -0.03 0.13 -0.03 0.11 37 1 0.10 -0.01 -0.04 0.21 0.05 -0.01 0.40 -0.05 0.01 38 1 -0.05 -0.01 0.01 0.09 0.01 -0.01 -0.18 0.03 0.07 39 1 0.06 0.00 -0.03 -0.00 0.07 -0.02 -0.08 0.06 0.06 19 20 21 A A A Frequencies -- 327.0698 332.1284 340.1224 Red. masses -- 3.5130 1.8598 1.9840 Frc consts -- 0.2214 0.1209 0.1352 IR Inten -- 45.9992 60.3653 68.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 0.01 0.01 -0.04 -0.03 0.00 0.03 2 6 0.04 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.02 3 6 -0.02 -0.07 -0.01 -0.02 0.04 -0.02 0.03 -0.03 0.01 4 6 0.02 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.02 5 6 0.02 -0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.02 6 6 0.04 -0.02 -0.04 -0.01 -0.00 0.02 0.01 -0.02 -0.04 7 6 0.00 -0.03 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.02 8 6 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 -0.02 9 6 -0.02 0.02 -0.00 -0.00 -0.01 -0.03 -0.01 0.02 0.01 10 6 -0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.00 0.04 0.01 11 6 0.06 -0.01 0.06 0.04 -0.01 0.03 -0.00 -0.00 0.01 12 7 -0.03 -0.00 -0.00 -0.01 -0.03 0.00 -0.02 0.02 -0.00 13 7 -0.03 0.09 -0.14 0.00 0.05 -0.12 -0.02 -0.02 0.07 14 7 -0.04 -0.04 0.03 0.03 0.01 0.04 -0.05 -0.00 -0.01 15 8 0.10 -0.07 -0.05 0.00 0.01 0.02 0.07 -0.09 -0.06 16 8 -0.00 -0.01 -0.03 0.06 -0.00 0.00 -0.07 -0.02 -0.05 17 8 -0.02 0.10 0.03 -0.07 -0.01 -0.01 0.05 0.07 0.03 18 8 -0.10 -0.02 -0.03 0.04 0.01 0.00 -0.06 -0.03 -0.00 19 8 0.15 0.04 0.02 -0.05 0.01 0.02 0.04 0.07 0.02 20 8 0.03 0.02 0.00 -0.01 -0.04 -0.01 0.05 0.05 0.02 21 8 -0.02 -0.07 0.17 -0.01 -0.01 0.09 0.02 -0.03 -0.00 22 8 -0.12 0.03 0.07 0.03 -0.03 -0.05 0.02 -0.01 -0.01 23 1 0.05 -0.13 -0.02 -0.07 0.12 -0.00 0.06 -0.09 -0.01 24 1 -0.02 -0.07 0.07 0.00 0.04 -0.10 0.06 -0.02 0.08 25 1 0.07 0.00 0.00 -0.02 0.02 0.03 0.04 -0.02 -0.03 26 1 0.06 -0.05 -0.04 -0.03 0.01 0.05 -0.02 -0.00 -0.02 27 1 -0.07 -0.01 -0.02 0.03 -0.00 0.00 -0.05 -0.01 -0.02 28 1 -0.01 0.02 0.00 0.00 -0.01 -0.03 -0.00 0.00 0.00 29 1 -0.02 0.02 0.01 -0.03 -0.04 -0.02 -0.00 0.05 0.01 30 1 0.07 -0.00 0.03 0.07 -0.01 0.02 -0.01 0.00 -0.00 31 1 -0.02 0.15 -0.20 -0.02 0.10 -0.14 -0.01 -0.04 0.05 32 1 -0.01 0.02 0.02 0.01 -0.00 -0.01 -0.02 -0.00 0.02 33 1 -0.09 0.15 -0.31 0.05 0.18 -0.26 -0.07 -0.10 0.15 34 1 -0.00 -0.24 0.31 0.02 -0.12 0.32 -0.04 0.07 -0.17 35 1 -0.16 0.05 -0.01 0.09 0.01 -0.03 -0.05 0.00 -0.02 36 1 0.17 -0.02 0.06 -0.04 0.06 0.02 0.04 0.08 0.02 37 1 0.08 0.02 -0.00 -0.03 -0.04 -0.01 0.14 0.03 0.02 38 1 0.30 -0.25 -0.43 -0.48 0.30 0.54 -0.57 0.33 0.59 39 1 -0.02 0.09 0.05 -0.10 -0.01 0.07 0.07 0.08 -0.02 22 23 24 A A A Frequencies -- 351.9311 359.9313 386.2048 Red. masses -- 6.5914 3.0035 4.3057 Frc consts -- 0.4810 0.2293 0.3784 IR Inten -- 17.5076 8.7451 3.5922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.07 0.10 0.03 0.01 0.05 0.07 0.07 2 6 0.09 -0.01 -0.02 -0.03 0.06 -0.00 -0.01 -0.10 -0.03 3 6 -0.04 -0.11 -0.04 -0.02 -0.10 0.02 -0.06 0.08 -0.05 4 6 -0.02 0.01 0.03 0.03 0.02 -0.01 -0.00 -0.01 -0.01 5 6 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.03 -0.06 -0.00 6 6 0.00 0.00 -0.02 0.02 0.01 -0.02 -0.06 -0.07 0.03 7 6 -0.01 -0.05 -0.05 0.00 -0.03 -0.01 -0.02 -0.02 0.03 8 6 0.02 0.00 -0.05 -0.00 0.01 0.03 0.05 -0.05 -0.05 9 6 -0.01 0.07 -0.11 0.04 -0.02 0.07 0.06 0.01 -0.04 10 6 -0.07 0.08 -0.03 0.07 -0.01 0.05 0.05 0.07 0.01 11 6 0.03 0.00 0.02 -0.03 0.03 -0.04 -0.01 -0.08 -0.04 12 7 -0.07 -0.00 0.04 0.13 0.03 0.04 0.12 0.08 0.09 13 7 -0.05 -0.08 0.13 0.06 0.07 0.01 0.03 0.07 0.08 14 7 -0.11 -0.01 -0.04 0.04 -0.11 -0.06 -0.04 -0.10 -0.07 15 8 -0.01 0.18 0.04 -0.04 0.07 0.00 -0.08 -0.10 0.03 16 8 0.36 0.04 0.03 -0.06 0.05 0.05 0.14 -0.10 -0.10 17 8 -0.01 -0.17 -0.12 0.00 -0.01 -0.03 -0.04 0.10 0.07 18 8 -0.02 0.00 -0.04 -0.05 -0.00 0.00 0.01 -0.05 -0.03 19 8 0.11 -0.04 -0.05 0.07 -0.06 -0.03 -0.06 0.08 0.09 20 8 0.04 0.09 0.07 -0.12 -0.02 -0.03 -0.02 0.08 0.04 21 8 -0.03 0.03 0.08 -0.02 0.00 -0.05 -0.04 0.05 -0.06 22 8 -0.15 -0.01 0.02 -0.10 -0.01 0.02 -0.03 -0.00 -0.03 23 1 0.04 -0.20 -0.06 0.03 -0.24 -0.02 -0.15 0.28 0.00 24 1 -0.02 -0.09 0.09 -0.01 -0.09 0.17 -0.04 0.06 -0.28 25 1 0.02 0.01 0.01 0.03 -0.01 -0.02 -0.11 -0.05 -0.01 26 1 -0.01 -0.06 0.03 0.02 0.01 -0.02 -0.05 -0.06 0.01 27 1 -0.05 -0.00 -0.06 -0.01 0.02 -0.02 0.02 -0.07 0.02 28 1 0.04 -0.00 -0.14 0.04 0.04 0.10 0.09 -0.03 -0.06 29 1 -0.17 0.04 -0.05 0.13 0.02 0.06 0.01 0.07 0.01 30 1 0.11 0.01 -0.03 -0.09 0.03 -0.02 0.10 -0.08 -0.06 31 1 -0.06 -0.02 0.04 0.13 0.13 -0.07 0.13 0.16 -0.03 32 1 -0.05 -0.10 0.17 0.07 0.05 0.07 0.11 0.05 0.16 33 1 -0.17 -0.09 0.08 -0.14 -0.02 -0.28 -0.29 -0.03 -0.27 34 1 -0.08 0.05 -0.24 0.14 -0.32 0.01 0.10 -0.33 -0.08 35 1 -0.08 0.02 -0.01 -0.04 0.05 -0.03 -0.01 -0.07 -0.01 36 1 0.17 -0.05 0.04 0.08 -0.13 0.01 -0.11 0.09 0.01 37 1 0.20 0.01 0.09 -0.36 0.06 -0.04 -0.00 0.06 0.05 38 1 -0.37 0.08 0.17 -0.42 0.14 0.27 0.15 -0.07 -0.12 39 1 -0.04 -0.21 -0.04 0.02 -0.02 -0.06 -0.05 0.21 0.12 25 26 27 A A A Frequencies -- 405.7000 435.1061 458.3009 Red. masses -- 6.0104 5.1712 5.7137 Frc consts -- 0.5829 0.5768 0.7071 IR Inten -- 8.2706 11.2595 2.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.00 0.07 -0.01 0.04 -0.10 0.03 -0.02 2 6 0.00 -0.05 -0.08 0.02 0.10 0.02 0.03 0.03 -0.04 3 6 -0.09 -0.00 0.07 -0.02 0.10 0.02 -0.06 0.03 -0.04 4 6 -0.00 0.09 -0.04 -0.01 0.07 -0.10 -0.03 -0.07 -0.02 5 6 -0.03 0.19 0.01 0.04 -0.09 -0.12 0.07 -0.02 -0.13 6 6 -0.03 0.06 0.05 0.06 -0.02 0.01 0.09 0.07 -0.11 7 6 -0.03 0.01 0.14 -0.00 -0.04 0.13 0.03 0.00 0.07 8 6 0.02 0.02 0.00 -0.05 0.07 0.07 0.06 0.01 0.15 9 6 0.01 0.06 -0.09 -0.09 0.10 -0.13 0.04 -0.08 0.20 10 6 -0.03 -0.04 -0.05 -0.08 0.02 -0.11 0.08 -0.04 0.15 11 6 -0.04 0.00 -0.08 -0.05 0.13 -0.01 -0.07 -0.08 -0.05 12 7 -0.02 -0.07 -0.01 0.01 -0.03 0.05 -0.03 0.04 -0.05 13 7 0.02 -0.09 0.04 0.05 0.00 0.08 -0.06 -0.00 -0.04 14 7 0.07 0.03 -0.01 0.04 -0.06 -0.06 -0.10 0.05 0.05 15 8 0.04 -0.15 -0.07 0.17 -0.05 -0.03 0.12 0.04 -0.13 16 8 0.10 -0.05 -0.08 -0.04 0.11 0.10 0.15 -0.00 0.12 17 8 -0.04 0.14 -0.00 -0.04 -0.04 -0.06 0.04 0.13 0.00 18 8 0.00 0.20 0.18 -0.00 -0.14 -0.07 0.02 -0.09 -0.00 19 8 0.17 -0.15 0.07 -0.02 -0.09 0.14 -0.10 -0.11 0.02 20 8 -0.07 -0.05 -0.02 -0.01 0.02 0.03 0.03 -0.04 -0.05 21 8 -0.08 0.00 -0.05 -0.07 -0.08 0.04 -0.13 0.05 -0.03 22 8 -0.04 -0.03 -0.02 0.06 0.02 -0.02 -0.07 -0.00 -0.02 23 1 -0.14 -0.04 0.06 -0.17 0.33 0.08 -0.16 0.20 0.01 24 1 -0.13 -0.01 0.10 0.04 0.08 -0.25 -0.02 0.02 -0.22 25 1 -0.04 0.12 -0.03 -0.01 -0.15 -0.17 0.19 -0.09 -0.16 26 1 -0.01 0.13 -0.02 0.01 0.01 0.06 0.04 0.14 -0.09 27 1 0.05 0.01 0.07 -0.07 0.08 0.01 0.09 0.01 0.15 28 1 0.03 0.09 -0.07 -0.21 0.15 -0.11 0.07 0.00 0.24 29 1 -0.08 -0.08 -0.07 -0.20 -0.05 -0.15 0.22 0.06 0.19 30 1 0.05 0.02 -0.16 -0.14 0.15 -0.08 -0.08 -0.10 0.03 31 1 -0.03 -0.11 0.06 -0.04 0.09 0.02 0.02 -0.02 -0.09 32 1 -0.06 -0.12 0.08 0.02 0.01 0.06 -0.01 0.02 -0.07 33 1 0.18 -0.01 0.09 -0.07 -0.05 -0.11 -0.03 -0.01 0.18 34 1 0.00 0.17 -0.07 0.10 -0.11 -0.14 -0.13 0.13 0.01 35 1 0.17 0.12 0.08 -0.06 -0.15 -0.03 0.01 -0.15 0.03 36 1 0.20 -0.33 0.19 0.03 0.01 0.19 -0.10 -0.08 -0.00 37 1 -0.22 -0.06 0.00 -0.02 -0.09 0.07 0.05 0.11 -0.11 38 1 -0.11 -0.00 0.02 0.13 0.00 -0.03 -0.07 0.02 0.03 39 1 -0.05 0.25 0.04 -0.05 -0.16 -0.06 0.06 0.24 -0.02 28 29 30 A A A Frequencies -- 495.0391 506.5740 516.1990 Red. masses -- 2.8387 3.2351 2.7483 Frc consts -- 0.4099 0.4891 0.4315 IR Inten -- 25.7417 16.1125 32.9328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 0.03 -0.06 -0.02 -0.04 0.05 0.04 2 6 -0.01 0.04 -0.04 -0.01 -0.06 0.10 0.02 0.02 0.02 3 6 -0.04 0.01 0.01 0.07 -0.04 -0.07 -0.03 0.00 0.01 4 6 0.05 -0.04 -0.00 -0.02 0.05 -0.04 -0.08 0.01 0.01 5 6 -0.01 -0.03 0.03 0.03 0.05 -0.07 -0.07 -0.01 -0.02 6 6 -0.01 -0.02 0.02 0.07 0.02 -0.05 -0.04 -0.01 0.03 7 6 0.01 -0.01 0.04 0.03 -0.00 -0.08 0.00 0.04 0.00 8 6 0.04 0.01 -0.02 -0.02 -0.05 0.07 0.04 0.05 -0.04 9 6 0.09 0.00 0.04 -0.04 0.06 -0.03 0.04 -0.02 -0.03 10 6 0.06 0.12 0.04 -0.01 0.04 -0.08 0.08 -0.09 -0.02 11 6 0.02 0.01 -0.01 -0.07 -0.02 -0.00 -0.04 0.02 0.03 12 7 0.00 -0.03 -0.03 0.02 -0.02 -0.03 0.08 0.11 -0.05 13 7 0.01 -0.15 -0.07 0.01 -0.04 0.02 -0.06 0.04 0.11 14 7 -0.00 0.03 -0.01 0.06 0.00 -0.02 -0.06 0.07 0.02 15 8 -0.02 -0.01 0.00 0.04 0.01 -0.01 0.08 -0.07 0.00 16 8 -0.05 0.04 -0.02 0.04 -0.08 0.09 0.01 0.05 -0.03 17 8 -0.00 0.00 -0.08 -0.01 -0.01 0.18 0.01 -0.06 -0.02 18 8 0.01 -0.03 -0.02 -0.03 0.03 0.04 0.02 -0.00 -0.00 19 8 0.00 -0.02 0.06 -0.05 0.04 -0.09 0.02 0.02 -0.02 20 8 -0.06 0.17 0.06 -0.03 0.06 0.03 0.03 -0.12 -0.05 21 8 0.01 -0.01 0.01 -0.06 0.01 -0.04 -0.01 -0.01 0.01 22 8 -0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.00 23 1 -0.09 0.07 0.02 0.13 -0.06 -0.07 -0.00 -0.06 -0.00 24 1 -0.03 0.00 -0.06 0.09 -0.03 -0.02 -0.07 -0.00 0.07 25 1 -0.02 -0.02 0.04 0.03 0.01 -0.10 -0.09 -0.02 -0.02 26 1 -0.01 0.01 0.01 0.07 -0.03 -0.02 -0.10 0.01 0.09 27 1 0.06 0.03 -0.06 -0.07 -0.08 0.14 0.08 0.06 -0.05 28 1 0.10 -0.01 0.04 -0.17 0.09 -0.02 0.09 -0.04 -0.04 29 1 0.11 0.18 0.06 -0.04 0.01 -0.09 0.09 -0.13 -0.03 30 1 -0.03 0.01 0.03 -0.03 -0.00 -0.06 -0.06 0.03 0.02 31 1 0.07 -0.51 0.39 -0.00 -0.34 0.38 0.07 -0.34 0.51 32 1 0.01 -0.21 0.07 -0.06 0.01 -0.11 -0.03 0.06 0.07 33 1 0.12 0.20 -0.27 0.12 0.21 -0.38 -0.05 0.26 -0.32 34 1 -0.07 -0.06 0.35 0.03 -0.14 0.35 -0.07 -0.12 0.39 35 1 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.05 -0.07 0.00 36 1 -0.01 -0.03 0.05 -0.06 0.13 -0.14 0.01 -0.03 -0.02 37 1 -0.12 0.14 0.07 -0.07 -0.03 0.07 0.05 -0.07 -0.07 38 1 -0.01 -0.01 -0.02 -0.02 0.02 0.04 -0.00 -0.02 -0.03 39 1 -0.01 0.02 -0.05 0.02 -0.06 0.11 0.00 -0.13 -0.03 31 32 33 A A A Frequencies -- 526.7135 543.4537 564.9493 Red. masses -- 3.3375 3.1236 3.7178 Frc consts -- 0.5455 0.5435 0.6991 IR Inten -- 10.3947 11.2596 50.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 -0.04 -0.01 0.05 -0.09 0.00 2 6 -0.02 -0.05 -0.04 0.03 -0.04 0.04 0.05 -0.01 -0.08 3 6 -0.09 0.03 0.09 -0.05 0.00 0.02 0.02 0.01 0.01 4 6 0.02 -0.09 0.04 -0.04 0.03 -0.07 -0.07 0.09 0.04 5 6 0.07 -0.06 0.02 -0.09 -0.06 -0.06 -0.10 -0.05 -0.01 6 6 0.03 0.15 0.01 -0.03 0.05 0.08 -0.12 -0.04 -0.05 7 6 -0.01 0.16 0.07 0.01 0.16 -0.02 -0.04 -0.02 -0.03 8 6 -0.00 0.07 0.07 0.06 0.10 0.03 -0.10 0.03 0.07 9 6 -0.07 -0.04 -0.05 0.05 0.05 0.00 -0.08 0.11 0.12 10 6 -0.08 0.01 -0.10 0.06 0.03 0.04 0.02 -0.01 0.06 11 6 0.04 -0.08 0.02 -0.01 0.00 0.00 0.09 0.03 0.01 12 7 -0.03 0.03 -0.00 0.03 -0.06 0.05 0.01 -0.03 -0.07 13 7 0.03 0.01 0.04 -0.02 -0.02 -0.05 -0.03 -0.01 0.14 14 7 -0.02 -0.03 -0.02 0.04 0.01 0.01 0.11 -0.01 -0.01 15 8 -0.08 0.05 -0.04 0.08 -0.07 0.04 -0.05 0.02 -0.03 16 8 -0.05 -0.06 -0.02 -0.00 -0.01 -0.02 0.08 -0.04 -0.00 17 8 0.03 0.04 0.02 -0.03 -0.05 0.06 0.01 0.09 -0.08 18 8 0.06 -0.07 -0.06 0.05 -0.08 -0.05 0.01 -0.06 -0.05 19 8 0.04 -0.07 -0.06 0.01 0.05 -0.13 0.00 0.00 -0.02 20 8 0.04 0.03 0.03 -0.06 0.05 0.01 -0.04 -0.02 -0.02 21 8 0.05 0.02 -0.01 -0.04 -0.01 0.02 0.08 -0.02 0.07 22 8 -0.00 -0.02 -0.01 -0.05 -0.03 -0.00 0.05 0.01 0.00 23 1 -0.06 -0.13 0.05 0.05 -0.21 -0.03 0.06 -0.02 0.00 24 1 -0.21 0.03 0.26 -0.19 -0.00 0.25 0.02 0.01 0.05 25 1 0.17 -0.05 0.03 -0.19 -0.11 -0.10 -0.10 -0.06 -0.01 26 1 0.01 0.28 -0.05 -0.14 0.12 0.17 -0.15 -0.03 -0.03 27 1 0.15 0.05 0.21 0.14 0.08 0.16 -0.26 0.00 0.11 28 1 -0.14 -0.14 -0.11 0.08 0.13 0.04 -0.06 0.18 0.16 29 1 -0.15 -0.03 -0.12 0.06 0.07 0.05 0.14 0.02 0.08 30 1 0.07 -0.10 0.07 0.02 0.01 -0.04 0.18 0.05 -0.08 31 1 -0.08 -0.06 0.20 0.09 0.21 -0.38 0.01 -0.04 -0.05 32 1 0.05 0.11 -0.19 -0.02 -0.09 0.09 -0.23 0.21 -0.46 33 1 -0.12 0.10 -0.26 0.13 -0.11 0.25 0.24 0.11 -0.18 34 1 0.04 -0.21 0.17 -0.02 0.21 -0.20 0.04 0.01 0.18 35 1 0.00 -0.04 -0.03 0.07 -0.17 -0.02 -0.02 -0.09 -0.01 36 1 0.12 -0.15 0.08 0.00 -0.05 -0.11 0.00 -0.03 -0.01 37 1 0.12 -0.09 0.07 -0.12 0.07 0.01 -0.14 0.07 -0.05 38 1 -0.05 0.01 0.04 -0.04 -0.03 -0.01 0.08 -0.01 -0.02 39 1 0.05 0.19 0.02 -0.05 -0.07 0.10 -0.01 0.17 -0.01 34 35 36 A A A Frequencies -- 569.5152 598.7386 616.9168 Red. masses -- 1.4165 2.6903 1.9884 Frc consts -- 0.2707 0.5682 0.4459 IR Inten -- 112.5526 52.5776 22.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.01 2 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.04 0.02 -0.01 3 6 0.00 0.00 0.01 0.04 -0.04 -0.07 -0.01 0.02 0.02 4 6 0.00 0.04 -0.03 0.03 0.07 0.04 -0.00 -0.06 -0.03 5 6 -0.02 -0.01 -0.03 0.10 -0.04 0.12 -0.06 0.02 -0.04 6 6 -0.03 0.01 -0.03 0.14 -0.02 0.10 -0.06 -0.02 0.01 7 6 -0.01 -0.00 -0.00 0.08 0.02 0.00 -0.06 0.00 -0.03 8 6 -0.02 -0.02 0.04 0.01 0.11 0.04 -0.05 -0.04 -0.01 9 6 -0.02 0.02 0.00 -0.02 0.09 0.01 -0.03 -0.07 0.03 10 6 0.00 -0.02 -0.00 -0.02 -0.03 0.01 -0.03 0.02 0.01 11 6 0.05 0.03 0.00 -0.01 0.02 -0.06 -0.01 -0.06 -0.01 12 7 0.02 0.02 0.01 -0.04 -0.01 -0.03 -0.01 0.03 0.00 13 7 0.01 0.01 -0.05 -0.02 0.01 0.00 0.05 -0.01 -0.01 14 7 -0.01 0.01 -0.02 -0.01 0.01 -0.00 0.02 -0.03 -0.02 15 8 -0.04 0.04 -0.01 -0.02 -0.05 0.07 0.10 0.02 0.03 16 8 -0.01 -0.04 0.02 0.01 0.01 -0.02 -0.01 0.03 0.04 17 8 -0.00 0.04 0.01 -0.02 -0.03 -0.06 -0.00 -0.04 -0.06 18 8 0.01 -0.01 -0.01 -0.03 -0.05 -0.04 0.01 0.05 0.03 19 8 -0.00 -0.01 -0.01 -0.03 0.04 -0.00 0.02 0.02 -0.04 20 8 0.01 -0.03 -0.02 -0.01 -0.06 -0.03 0.03 0.03 0.01 21 8 0.03 -0.01 0.05 -0.03 -0.02 -0.05 -0.04 -0.01 -0.01 22 8 0.01 0.00 0.00 -0.05 0.01 0.01 0.04 -0.00 0.00 23 1 0.01 -0.01 0.00 0.04 -0.00 -0.06 0.04 -0.05 0.01 24 1 0.00 0.00 0.02 0.06 -0.04 -0.10 -0.04 0.02 0.10 25 1 -0.03 -0.02 -0.04 0.04 0.01 0.14 -0.09 0.02 -0.05 26 1 -0.04 0.02 -0.02 0.18 0.01 0.03 -0.08 -0.12 0.11 27 1 -0.04 -0.03 0.07 -0.02 0.09 0.10 -0.03 -0.02 -0.08 28 1 -0.06 0.09 0.04 -0.00 0.10 0.02 -0.05 -0.09 0.02 29 1 0.01 -0.03 -0.00 -0.01 -0.06 0.00 -0.01 0.04 0.02 30 1 0.09 0.03 -0.04 0.02 0.04 -0.13 -0.07 -0.07 0.06 31 1 0.01 -0.21 0.31 -0.05 -0.09 0.09 -0.03 -0.02 0.10 32 1 0.10 -0.33 0.78 -0.06 -0.05 0.14 0.10 -0.01 0.00 33 1 -0.04 -0.07 0.12 0.01 0.01 0.01 -0.06 -0.03 -0.04 34 1 0.00 0.05 -0.14 -0.03 0.02 0.01 0.07 -0.09 -0.04 35 1 0.01 -0.05 -0.00 -0.13 0.15 -0.02 0.08 -0.07 0.02 36 1 0.01 -0.00 0.01 -0.07 0.09 -0.09 0.03 -0.02 -0.00 37 1 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.06 0.02 0.01 38 1 0.01 0.00 0.00 -0.05 0.00 0.01 0.06 -0.01 -0.01 39 1 -0.01 0.07 0.03 -0.09 0.73 0.27 -0.09 0.80 0.34 37 38 39 A A A Frequencies -- 628.9281 642.4107 669.9955 Red. masses -- 2.5613 4.2613 4.4012 Frc consts -- 0.5969 1.0361 1.1640 IR Inten -- 67.9565 32.3858 40.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 0.05 -0.01 -0.05 -0.01 -0.01 0.09 2 6 -0.05 -0.01 0.01 -0.06 0.03 -0.01 0.08 0.03 -0.09 3 6 0.02 -0.03 -0.03 0.01 0.01 -0.00 0.11 -0.09 -0.13 4 6 -0.04 0.02 -0.00 -0.08 -0.08 0.19 -0.01 -0.07 -0.02 5 6 -0.03 0.01 -0.06 -0.00 -0.03 0.12 -0.13 -0.01 0.07 6 6 -0.02 0.03 -0.09 -0.05 -0.03 -0.06 -0.03 -0.01 0.10 7 6 0.05 -0.03 0.02 -0.03 0.01 -0.02 0.12 0.01 -0.00 8 6 0.08 -0.02 0.01 -0.06 0.09 0.03 0.07 -0.02 0.17 9 6 0.06 0.00 -0.09 -0.08 -0.04 0.03 -0.03 -0.09 -0.01 10 6 0.08 0.00 -0.10 0.01 0.03 -0.11 -0.00 0.01 -0.15 11 6 0.00 0.04 0.07 -0.08 -0.06 0.06 0.06 -0.03 -0.07 12 7 0.08 -0.04 0.05 0.08 -0.07 0.04 0.03 0.01 0.04 13 7 -0.07 0.01 0.01 -0.08 0.10 -0.08 0.00 -0.01 0.01 14 7 -0.04 0.05 0.03 0.10 0.00 -0.00 -0.03 0.02 -0.01 15 8 -0.06 0.03 -0.06 0.00 -0.14 -0.10 0.05 0.00 0.03 16 8 -0.04 0.00 0.04 0.12 0.11 0.08 -0.07 -0.06 0.08 17 8 0.04 -0.05 0.02 0.05 -0.01 -0.03 -0.02 0.16 -0.16 18 8 -0.00 0.02 0.01 0.01 0.00 -0.02 0.02 0.07 0.02 19 8 -0.01 -0.04 0.05 0.01 0.02 -0.04 -0.05 0.02 -0.02 20 8 -0.03 0.01 0.02 -0.02 0.05 0.04 0.00 0.02 0.03 21 8 0.09 -0.04 0.04 -0.00 0.04 -0.08 -0.03 0.01 0.02 22 8 -0.04 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.02 23 1 -0.03 0.05 -0.01 0.04 -0.02 -0.01 0.14 -0.06 -0.13 24 1 0.06 -0.03 -0.13 -0.00 0.01 0.04 0.14 -0.09 -0.14 25 1 0.01 -0.00 -0.06 0.18 0.06 0.19 -0.25 0.05 0.10 26 1 -0.06 0.10 -0.09 -0.02 0.00 -0.12 -0.11 0.08 0.13 27 1 0.09 -0.02 -0.01 -0.09 0.10 -0.05 0.18 -0.02 0.22 28 1 -0.02 -0.03 -0.11 -0.11 -0.29 -0.10 -0.28 -0.15 -0.06 29 1 -0.00 -0.03 -0.12 -0.00 0.01 -0.12 -0.08 -0.02 -0.17 30 1 -0.01 0.05 0.06 -0.18 -0.09 0.18 0.06 -0.04 -0.02 31 1 0.13 0.15 -0.27 0.07 -0.02 -0.01 0.02 0.12 -0.06 32 1 -0.09 0.07 -0.13 -0.05 -0.16 0.52 0.05 0.02 -0.04 33 1 0.07 0.06 0.04 0.21 -0.02 0.07 -0.06 0.03 -0.03 34 1 -0.10 0.14 0.04 0.04 0.10 -0.00 -0.02 0.01 -0.03 35 1 0.03 -0.05 0.01 -0.05 0.08 0.01 0.08 -0.01 0.01 36 1 -0.03 0.02 0.01 0.04 0.02 0.01 -0.11 0.14 -0.16 37 1 -0.03 -0.09 0.06 -0.02 -0.10 0.10 0.06 -0.16 0.10 38 1 -0.03 -0.01 -0.02 0.03 0.01 0.01 -0.04 -0.03 -0.04 39 1 0.03 0.72 0.24 0.10 -0.06 -0.15 -0.04 -0.33 -0.22 40 41 42 A A A Frequencies -- 687.1653 718.7599 721.3796 Red. masses -- 5.8973 5.5726 7.1822 Frc consts -- 1.6407 1.6962 2.2021 IR Inten -- 13.1742 11.1713 23.8338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.08 -0.05 -0.17 0.31 0.08 -0.26 0.44 2 6 0.12 -0.03 -0.02 -0.02 0.05 0.00 -0.04 -0.04 0.02 3 6 -0.03 0.02 0.05 -0.11 0.10 0.11 0.07 -0.07 -0.07 4 6 -0.08 0.00 0.08 0.11 0.04 -0.02 -0.04 -0.05 -0.04 5 6 0.06 -0.01 0.02 0.12 -0.01 0.10 -0.06 0.02 -0.10 6 6 0.10 0.02 0.04 -0.00 -0.09 -0.03 0.01 0.06 -0.00 7 6 -0.05 -0.04 -0.00 -0.13 0.01 -0.05 0.09 -0.00 0.04 8 6 -0.12 -0.03 -0.06 0.00 -0.14 0.03 0.00 0.14 -0.06 9 6 -0.05 0.02 0.01 0.05 -0.02 -0.04 -0.04 -0.00 0.06 10 6 0.12 0.01 -0.09 0.07 -0.00 -0.05 -0.08 0.01 0.07 11 6 -0.03 -0.12 -0.02 0.01 0.14 -0.07 0.01 -0.14 0.06 12 7 0.15 -0.06 0.00 0.04 0.04 -0.06 -0.08 0.10 -0.16 13 7 -0.15 0.10 -0.02 0.00 0.01 -0.10 0.01 0.11 -0.16 14 7 0.01 0.06 0.00 -0.11 0.08 -0.04 0.08 0.02 -0.13 15 8 0.15 0.25 0.08 -0.02 -0.07 -0.00 -0.05 -0.03 -0.02 16 8 -0.10 -0.13 -0.18 0.04 -0.02 0.14 0.00 0.10 -0.07 17 8 -0.01 0.00 -0.02 -0.02 0.05 -0.02 0.02 -0.07 0.06 18 8 0.00 -0.03 -0.02 -0.02 -0.02 -0.01 0.01 0.03 0.02 19 8 0.02 -0.03 0.07 0.02 0.06 -0.13 -0.01 -0.04 0.09 20 8 -0.04 0.02 0.02 -0.01 -0.02 0.00 0.02 0.01 -0.01 21 8 -0.10 0.03 -0.05 -0.02 -0.03 -0.00 0.02 0.02 0.04 22 8 0.04 0.01 -0.00 0.06 -0.01 -0.02 -0.04 0.01 0.01 23 1 -0.07 0.07 0.06 -0.06 -0.05 0.08 0.03 0.04 -0.05 24 1 0.01 0.02 -0.02 -0.21 0.11 0.28 0.14 -0.07 -0.19 25 1 0.14 0.00 0.04 0.15 0.01 0.12 -0.10 -0.01 -0.12 26 1 0.11 -0.16 0.15 0.18 -0.30 -0.12 -0.09 0.25 0.01 27 1 -0.23 -0.07 0.03 0.05 -0.13 0.01 -0.01 0.16 -0.13 28 1 -0.04 -0.11 -0.06 -0.05 0.04 -0.01 0.10 -0.02 0.06 29 1 0.14 -0.01 -0.09 0.08 -0.03 -0.06 0.04 0.03 0.09 30 1 0.01 -0.12 -0.05 -0.01 0.16 -0.14 0.05 -0.16 0.15 31 1 0.20 0.01 -0.18 0.06 0.09 -0.16 -0.16 0.04 0.10 32 1 -0.21 -0.04 0.27 -0.02 0.05 -0.20 -0.02 -0.00 0.08 33 1 0.26 0.08 0.02 -0.08 0.11 -0.07 0.03 0.03 -0.17 34 1 -0.13 0.25 0.06 -0.14 0.13 -0.07 0.12 0.02 -0.23 35 1 -0.05 0.04 0.00 -0.12 0.18 -0.01 0.09 -0.13 0.01 36 1 0.05 -0.06 0.13 0.10 -0.02 0.02 -0.08 -0.01 -0.02 37 1 -0.06 -0.08 0.06 -0.01 -0.06 0.02 0.02 0.08 -0.04 38 1 0.02 0.01 0.00 0.06 0.03 0.07 -0.05 -0.01 -0.04 39 1 -0.07 -0.06 0.08 -0.02 0.03 -0.01 0.04 -0.06 0.01 43 44 45 A A A Frequencies -- 777.8921 841.8273 848.0265 Red. masses -- 5.4464 5.4206 3.7342 Frc consts -- 1.9418 2.2633 1.5822 IR Inten -- 60.3623 14.5704 46.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.02 -0.01 0.02 0.04 0.01 -0.02 -0.03 2 6 -0.01 0.11 0.02 0.02 -0.04 0.02 0.05 -0.13 -0.00 3 6 -0.01 0.00 0.00 0.07 -0.05 -0.07 -0.03 0.02 0.05 4 6 -0.03 0.07 0.12 0.06 -0.02 0.03 -0.00 0.09 0.06 5 6 -0.08 -0.05 0.14 -0.13 -0.08 0.30 -0.01 -0.01 0.03 6 6 -0.07 0.05 -0.00 -0.13 0.13 -0.03 -0.04 -0.02 -0.07 7 6 0.06 0.03 0.01 -0.04 -0.00 -0.02 0.04 -0.02 0.00 8 6 0.19 -0.19 -0.03 -0.13 0.04 -0.03 0.13 -0.04 -0.05 9 6 0.05 -0.06 0.00 0.04 0.11 -0.08 0.05 -0.06 0.01 10 6 -0.11 0.01 0.07 0.03 0.00 0.03 -0.04 0.00 -0.02 11 6 -0.15 0.23 0.05 0.05 -0.01 -0.08 0.17 -0.07 -0.17 12 7 -0.13 0.01 -0.05 0.05 0.06 0.02 -0.07 -0.04 -0.02 13 7 -0.04 0.11 -0.01 0.10 -0.13 -0.08 -0.07 0.09 0.09 14 7 0.13 -0.04 -0.04 -0.06 0.02 0.01 0.05 -0.02 -0.01 15 8 0.11 0.07 -0.07 0.11 0.08 -0.18 0.01 0.03 -0.02 16 8 0.02 -0.17 -0.07 -0.02 0.02 0.05 -0.09 0.14 0.10 17 8 0.01 -0.00 -0.01 -0.02 -0.04 0.14 -0.03 -0.00 0.07 18 8 0.02 -0.05 -0.04 0.05 -0.03 -0.04 -0.00 -0.02 -0.01 19 8 -0.01 -0.02 0.01 -0.01 -0.04 0.07 0.01 0.00 -0.01 20 8 0.02 0.02 -0.00 -0.00 -0.05 -0.01 0.00 0.02 0.01 21 8 -0.00 -0.04 -0.05 -0.07 0.00 -0.05 -0.06 0.01 -0.01 22 8 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 23 1 -0.04 0.00 0.00 0.13 -0.03 -0.07 -0.08 0.05 0.06 24 1 -0.04 -0.01 -0.01 0.11 -0.04 -0.08 -0.05 0.01 -0.00 25 1 -0.00 -0.02 0.17 -0.08 -0.02 0.34 0.06 -0.00 0.04 26 1 -0.15 0.12 0.04 -0.17 0.23 -0.07 -0.06 -0.05 -0.03 27 1 0.32 -0.22 0.11 -0.31 0.03 -0.04 0.26 0.05 -0.33 28 1 0.04 -0.05 0.01 0.16 0.08 -0.09 0.04 -0.14 -0.03 29 1 -0.10 0.04 0.08 -0.02 -0.07 0.01 -0.07 0.03 -0.01 30 1 -0.34 0.25 0.02 0.11 0.01 -0.18 0.47 -0.03 -0.43 31 1 -0.20 -0.02 0.15 0.08 0.05 -0.03 -0.10 -0.04 0.04 32 1 -0.14 0.02 0.15 0.19 -0.05 -0.23 -0.21 0.04 0.17 33 1 0.10 -0.05 -0.05 -0.18 0.01 0.01 0.13 -0.01 -0.01 34 1 0.15 -0.07 -0.05 0.01 -0.06 -0.04 -0.00 0.04 0.03 35 1 -0.05 0.04 -0.02 -0.05 0.13 -0.02 -0.04 0.02 0.00 36 1 -0.01 0.05 -0.02 0.01 -0.06 0.11 -0.00 0.03 -0.03 37 1 0.03 0.07 -0.02 -0.03 0.06 -0.06 0.02 -0.04 0.03 38 1 -0.03 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 39 1 0.02 0.15 0.02 0.01 0.06 0.11 -0.04 -0.04 0.08 46 47 48 A A A Frequencies -- 894.6559 920.7305 940.4896 Red. masses -- 4.3858 2.3882 3.9286 Frc consts -- 2.0683 1.1929 2.0474 IR Inten -- 12.2500 57.9236 6.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.03 0.03 2 6 0.00 0.02 -0.02 -0.04 -0.02 -0.01 0.04 0.05 0.01 3 6 -0.07 0.02 0.12 -0.05 -0.09 0.14 -0.01 -0.04 0.07 4 6 -0.01 -0.00 0.03 -0.04 -0.01 -0.07 0.04 -0.01 0.06 5 6 -0.05 -0.01 0.04 -0.08 -0.04 0.06 -0.01 -0.01 -0.02 6 6 -0.01 -0.20 -0.10 0.14 0.04 0.05 -0.09 -0.09 -0.10 7 6 0.04 -0.06 -0.00 0.05 -0.05 0.04 0.03 -0.02 0.00 8 6 0.14 0.11 0.08 -0.04 -0.04 -0.03 0.04 0.13 0.07 9 6 0.13 0.22 -0.08 -0.06 -0.05 0.01 -0.04 -0.04 0.21 10 6 -0.02 0.00 -0.00 -0.01 -0.00 0.03 0.06 -0.01 -0.18 11 6 -0.05 -0.21 0.12 0.01 0.03 -0.01 0.01 0.12 -0.08 12 7 -0.07 0.02 -0.00 0.04 0.02 0.01 -0.06 -0.06 0.02 13 7 0.02 -0.01 -0.03 -0.01 -0.02 0.01 0.09 -0.03 -0.03 14 7 0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.05 0.04 0.02 15 8 0.04 0.08 -0.04 -0.00 0.01 -0.05 0.01 0.03 0.01 16 8 -0.07 -0.04 0.04 0.02 0.02 0.00 0.03 0.00 -0.17 17 8 0.03 0.02 -0.03 0.00 0.00 0.01 -0.02 -0.07 0.10 18 8 -0.02 0.03 0.01 0.01 0.03 -0.00 -0.01 0.02 0.01 19 8 0.01 0.03 -0.06 0.02 0.05 -0.11 0.01 0.01 -0.02 20 8 -0.01 -0.05 -0.02 0.01 0.02 0.00 -0.01 0.00 0.01 21 8 -0.00 0.04 -0.03 0.02 -0.01 0.02 -0.02 -0.02 -0.00 22 8 0.00 -0.00 -0.02 0.03 0.02 -0.00 0.00 0.01 -0.01 23 1 -0.23 0.19 0.17 -0.31 0.42 0.27 -0.15 0.21 0.14 24 1 -0.05 0.00 -0.09 0.09 -0.11 -0.43 0.03 -0.06 -0.23 25 1 -0.18 0.02 0.05 -0.33 -0.02 0.06 0.13 0.04 0.01 26 1 0.05 -0.38 -0.06 0.14 0.17 -0.04 -0.15 -0.12 -0.02 27 1 -0.03 0.05 0.23 -0.06 -0.02 -0.12 0.04 0.12 0.14 28 1 0.15 0.26 -0.06 -0.10 0.01 0.04 -0.24 -0.11 0.16 29 1 -0.16 -0.10 -0.05 0.02 0.02 0.04 0.17 0.06 -0.14 30 1 -0.12 -0.24 0.24 0.05 0.03 -0.01 -0.02 0.14 -0.13 31 1 -0.10 0.03 0.05 0.05 0.01 -0.00 -0.11 0.02 0.03 32 1 0.06 -0.01 -0.03 -0.00 -0.01 -0.00 0.15 0.00 -0.07 33 1 -0.08 -0.02 -0.01 0.05 -0.00 0.00 -0.30 0.02 -0.00 34 1 0.09 -0.08 -0.06 -0.01 0.02 0.01 0.09 -0.13 -0.07 35 1 -0.02 0.05 0.00 0.03 -0.01 -0.00 0.01 -0.02 0.01 36 1 0.01 0.04 -0.07 0.02 0.03 -0.11 0.02 0.01 -0.00 37 1 -0.04 0.02 -0.05 0.01 0.04 -0.01 0.01 -0.32 0.14 38 1 -0.07 -0.01 -0.05 -0.25 -0.03 -0.19 -0.13 -0.03 -0.11 39 1 0.04 -0.02 -0.07 0.04 0.03 -0.06 -0.04 -0.01 0.14 49 50 51 A A A Frequencies -- 950.6829 975.0343 996.6967 Red. masses -- 2.5291 3.2176 3.5574 Frc consts -- 1.3468 1.8023 2.0821 IR Inten -- 8.7603 7.6171 214.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 2 6 -0.05 -0.02 -0.01 0.04 -0.02 -0.02 0.26 0.23 0.12 3 6 -0.03 0.12 -0.04 0.01 -0.05 -0.00 -0.01 0.02 0.03 4 6 -0.05 -0.01 -0.09 -0.08 -0.09 0.05 -0.02 -0.02 -0.08 5 6 -0.08 -0.06 0.07 0.02 -0.04 -0.05 0.03 -0.02 0.06 6 6 0.15 -0.12 -0.01 0.01 -0.10 -0.08 -0.02 -0.01 -0.05 7 6 0.01 0.03 -0.04 -0.04 0.02 0.02 0.07 -0.00 0.01 8 6 0.03 0.04 0.02 -0.03 0.17 0.06 0.04 -0.01 -0.04 9 6 -0.06 -0.06 0.04 0.02 -0.09 -0.12 -0.09 0.02 -0.01 10 6 -0.00 -0.01 0.00 -0.07 -0.00 0.12 -0.04 0.01 0.04 11 6 0.01 0.03 -0.01 0.02 0.14 -0.09 0.06 -0.07 -0.03 12 7 0.02 0.01 0.01 0.06 0.09 0.01 0.06 0.03 0.01 13 7 -0.01 -0.02 0.01 -0.06 -0.05 -0.04 -0.03 -0.01 0.02 14 7 0.01 -0.00 -0.00 0.05 -0.03 -0.02 0.00 -0.02 -0.01 15 8 0.00 0.06 -0.09 -0.01 0.02 0.04 -0.12 -0.07 -0.04 16 8 0.02 0.02 -0.04 -0.02 -0.07 0.02 -0.02 -0.03 -0.03 17 8 -0.00 -0.02 0.05 -0.02 0.00 0.03 0.01 -0.04 0.00 18 8 -0.01 0.05 0.01 -0.02 0.06 0.02 0.00 0.02 0.01 19 8 -0.00 -0.04 0.07 0.00 0.01 -0.01 0.00 -0.01 -0.00 20 8 0.00 0.02 0.00 0.02 0.02 -0.00 0.01 -0.01 0.00 21 8 0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.06 0.01 -0.00 22 8 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.01 23 1 0.10 -0.29 -0.14 -0.01 0.09 0.03 -0.06 -0.02 0.02 24 1 -0.14 0.14 0.40 0.04 -0.05 -0.13 -0.02 0.02 0.04 25 1 -0.44 -0.01 0.07 0.28 0.07 0.04 0.09 -0.00 0.07 26 1 0.31 -0.27 -0.13 0.01 -0.19 -0.02 0.04 0.27 -0.33 27 1 0.17 0.06 0.02 0.10 0.13 0.28 0.06 -0.04 0.06 28 1 -0.15 0.02 0.08 0.32 -0.37 -0.26 -0.26 0.19 0.08 29 1 0.04 0.03 0.02 -0.18 -0.04 0.10 -0.04 -0.02 0.03 30 1 0.08 0.03 -0.01 0.08 0.15 -0.16 -0.18 -0.08 0.07 31 1 0.01 0.02 0.01 0.09 0.07 0.01 0.08 0.02 -0.01 32 1 0.01 -0.01 0.00 -0.05 -0.04 -0.05 -0.02 -0.01 0.03 33 1 0.02 -0.01 0.00 0.17 -0.02 -0.01 0.18 -0.00 0.00 34 1 0.01 -0.00 -0.01 -0.00 0.04 0.02 -0.10 0.10 0.06 35 1 0.02 0.02 0.00 0.04 -0.05 0.02 -0.05 0.15 0.00 36 1 -0.06 0.02 -0.03 0.05 -0.10 0.10 -0.02 0.10 -0.06 37 1 0.02 -0.01 0.02 0.02 0.22 -0.08 -0.01 0.10 -0.04 38 1 0.22 0.04 0.20 -0.06 0.00 -0.05 0.02 0.01 0.05 39 1 0.06 0.04 -0.06 -0.04 -0.02 0.08 -0.22 -0.07 0.49 52 53 54 A A A Frequencies -- 1006.9965 1028.0655 1060.1257 Red. masses -- 3.3078 2.2588 2.5182 Frc consts -- 1.9762 1.4066 1.6674 IR Inten -- 9.3835 36.7048 88.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.02 2 6 0.07 0.12 0.04 0.03 -0.02 0.01 -0.08 0.10 -0.01 3 6 -0.01 -0.05 -0.04 -0.05 0.11 0.06 0.00 0.01 0.01 4 6 0.04 0.00 -0.03 -0.03 -0.04 0.10 0.15 0.01 0.05 5 6 -0.05 0.01 -0.01 -0.04 -0.02 -0.05 -0.02 0.04 -0.05 6 6 0.07 -0.01 0.08 0.06 0.02 -0.01 -0.02 -0.05 0.08 7 6 -0.10 -0.00 -0.01 0.18 -0.06 -0.02 0.03 -0.01 0.00 8 6 -0.08 0.10 -0.06 -0.08 0.00 -0.06 -0.01 0.03 -0.01 9 6 0.13 -0.05 -0.01 0.04 0.04 0.02 0.03 0.00 0.06 10 6 0.09 -0.06 -0.05 0.01 0.02 -0.03 -0.12 0.10 -0.01 11 6 0.02 -0.01 -0.03 -0.00 0.06 -0.04 0.04 -0.02 -0.04 12 7 -0.14 -0.10 -0.03 -0.01 0.01 0.01 0.07 0.02 -0.01 13 7 0.01 0.11 0.07 0.00 -0.03 -0.04 0.03 0.04 0.03 14 7 0.00 0.01 0.01 0.02 0.02 0.01 -0.08 -0.07 -0.04 15 8 -0.06 -0.01 -0.08 -0.02 -0.01 0.02 0.02 0.02 -0.06 16 8 -0.00 -0.10 0.08 0.00 -0.04 0.05 0.02 -0.04 -0.01 17 8 0.00 -0.00 0.01 -0.00 0.02 -0.02 -0.02 -0.03 0.05 18 8 -0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 -0.00 19 8 -0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 -0.01 20 8 -0.02 0.06 0.00 -0.00 -0.03 -0.00 0.01 -0.08 0.01 21 8 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 0.00 22 8 0.04 0.03 0.02 -0.05 -0.03 -0.03 -0.01 -0.01 -0.00 23 1 0.04 0.01 -0.03 -0.11 -0.12 0.01 -0.02 -0.01 0.01 24 1 0.04 -0.04 -0.07 -0.06 0.12 0.25 -0.01 0.01 0.02 25 1 -0.36 -0.04 -0.06 0.03 0.06 0.01 -0.21 0.02 -0.08 26 1 0.20 0.04 -0.12 -0.10 0.27 0.03 -0.08 -0.02 0.12 27 1 -0.12 0.03 0.16 -0.47 -0.03 -0.12 -0.09 -0.00 0.09 28 1 0.52 -0.27 -0.12 0.19 -0.22 -0.11 0.02 -0.19 -0.05 29 1 0.17 0.04 -0.02 -0.00 0.00 -0.03 -0.20 0.07 -0.03 30 1 -0.07 -0.01 0.03 0.00 0.06 -0.06 -0.02 -0.02 -0.00 31 1 -0.17 -0.09 0.01 -0.02 0.02 0.01 0.07 0.03 -0.02 32 1 -0.00 0.09 0.15 0.02 -0.02 -0.05 0.03 0.03 0.05 33 1 -0.11 -0.00 -0.00 -0.16 -0.00 -0.00 0.50 0.02 -0.01 34 1 0.05 -0.05 -0.03 0.12 -0.11 -0.06 -0.43 0.35 0.22 35 1 0.05 -0.10 -0.01 0.08 -0.16 0.01 0.05 -0.16 -0.00 36 1 0.04 -0.15 0.13 -0.15 0.27 -0.34 -0.03 0.06 -0.08 37 1 0.01 -0.13 0.08 -0.00 -0.06 0.01 -0.01 -0.04 -0.01 38 1 -0.02 0.03 0.00 0.16 0.01 0.12 0.00 -0.01 -0.00 39 1 -0.05 0.01 0.13 -0.03 -0.01 0.05 0.09 0.08 -0.15 55 56 57 A A A Frequencies -- 1073.6069 1096.5046 1104.7248 Red. masses -- 3.7262 2.7382 5.2663 Frc consts -- 2.5305 1.9397 3.7867 IR Inten -- 50.9227 130.1229 207.7748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 2 6 0.09 -0.02 0.04 -0.11 0.17 0.03 0.08 -0.11 -0.00 3 6 -0.05 -0.05 -0.05 0.04 0.00 0.01 0.30 0.13 0.18 4 6 -0.02 0.09 0.07 -0.06 -0.01 0.03 0.00 0.07 -0.05 5 6 -0.07 0.15 -0.01 0.05 0.04 -0.05 0.05 0.12 0.01 6 6 0.10 0.03 0.00 -0.02 -0.05 0.14 -0.06 -0.05 0.10 7 6 -0.09 0.01 -0.02 -0.01 -0.01 0.02 -0.04 -0.02 0.03 8 6 0.03 -0.02 0.00 0.04 0.00 -0.07 -0.04 0.09 -0.04 9 6 0.08 -0.01 0.10 -0.08 0.02 -0.03 -0.01 -0.08 0.03 10 6 -0.07 0.14 -0.08 0.03 0.05 0.03 -0.02 -0.05 -0.02 11 6 -0.02 -0.01 0.03 0.08 -0.07 -0.10 -0.07 0.03 0.08 12 7 0.04 0.11 0.06 0.02 -0.02 -0.01 0.02 0.04 0.02 13 7 -0.08 -0.13 -0.08 -0.05 -0.05 -0.01 -0.00 -0.04 -0.02 14 7 0.07 0.01 0.01 0.06 0.07 0.04 -0.01 -0.01 -0.00 15 8 -0.05 -0.02 -0.01 0.01 0.02 -0.08 -0.03 0.04 -0.09 16 8 -0.01 0.02 -0.01 0.01 -0.06 0.02 -0.01 -0.02 0.04 17 8 0.02 0.01 -0.03 -0.02 -0.03 0.03 0.02 0.03 -0.01 18 8 0.01 -0.11 -0.03 -0.00 -0.02 0.00 0.02 -0.09 -0.01 19 8 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.03 20 8 0.01 -0.13 0.01 -0.00 -0.03 0.01 0.01 0.04 -0.01 21 8 -0.01 0.00 -0.01 0.02 0.01 0.03 0.00 -0.01 -0.01 22 8 0.06 0.04 0.04 -0.02 -0.01 -0.01 -0.21 -0.13 -0.15 23 1 0.03 -0.02 -0.05 0.02 0.02 0.01 0.20 0.21 0.19 24 1 -0.04 -0.04 -0.05 0.04 0.00 -0.01 0.43 0.12 -0.02 25 1 -0.28 0.03 -0.09 0.20 0.06 -0.01 -0.10 -0.01 -0.08 26 1 0.28 -0.07 -0.17 -0.05 -0.06 0.19 0.03 -0.12 0.03 27 1 0.12 -0.00 -0.03 0.12 -0.03 0.06 0.03 0.12 -0.14 28 1 0.00 -0.18 0.01 -0.19 -0.01 -0.05 0.15 -0.11 0.02 29 1 -0.19 0.18 -0.08 0.07 -0.01 0.01 -0.03 0.01 0.00 30 1 -0.02 0.02 -0.07 0.18 -0.06 -0.13 -0.08 0.04 0.05 31 1 0.01 0.16 0.09 0.10 -0.11 -0.07 -0.03 0.11 0.06 32 1 -0.32 -0.16 -0.13 -0.20 -0.06 -0.04 -0.09 -0.05 -0.03 33 1 -0.15 -0.02 -0.01 -0.45 0.00 0.02 0.05 -0.00 0.00 34 1 0.23 -0.16 -0.10 0.36 -0.29 -0.18 -0.04 0.03 0.02 35 1 0.02 -0.15 -0.02 -0.01 0.01 0.00 -0.11 0.22 -0.02 36 1 0.04 -0.13 0.12 0.02 0.02 0.01 0.08 -0.16 0.17 37 1 0.01 -0.22 0.04 -0.02 0.14 -0.06 0.03 -0.12 0.06 38 1 -0.04 0.03 -0.01 -0.02 -0.02 -0.01 0.08 -0.09 0.05 39 1 -0.09 -0.06 0.18 0.13 0.15 -0.26 -0.07 -0.06 0.16 58 59 60 A A A Frequencies -- 1112.3099 1124.2843 1127.9333 Red. masses -- 2.9870 3.4165 3.2907 Frc consts -- 2.1774 2.5444 2.4666 IR Inten -- 62.7423 39.1711 136.3868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 2 6 0.06 -0.07 -0.00 -0.08 0.11 0.02 0.02 0.02 0.02 3 6 0.08 0.01 0.02 0.11 0.05 0.04 -0.01 0.01 -0.03 4 6 0.07 -0.01 0.07 -0.04 -0.08 -0.01 0.08 0.05 0.08 5 6 -0.05 -0.09 -0.03 -0.04 -0.10 0.01 -0.05 0.13 -0.01 6 6 0.05 -0.01 -0.05 0.08 0.08 -0.06 0.01 -0.02 -0.00 7 6 -0.04 0.04 0.04 -0.09 -0.02 0.04 0.02 -0.08 0.12 8 6 0.00 -0.02 0.00 -0.02 -0.11 0.11 -0.05 -0.07 0.18 9 6 -0.06 0.01 -0.05 0.11 0.06 0.01 0.01 -0.04 -0.09 10 6 -0.00 0.20 0.06 0.03 0.03 -0.05 -0.01 -0.13 0.08 11 6 -0.02 0.03 0.03 0.08 -0.02 -0.08 0.01 -0.02 0.00 12 7 0.01 -0.12 -0.08 -0.06 0.06 0.04 0.03 -0.03 -0.04 13 7 0.05 0.07 0.03 -0.07 -0.00 0.01 0.01 0.01 -0.00 14 7 -0.03 0.06 0.03 0.06 -0.04 -0.02 -0.02 0.04 0.03 15 8 -0.02 0.00 0.01 0.02 -0.04 0.07 -0.01 0.01 -0.03 16 8 -0.01 0.02 0.00 0.01 0.06 -0.09 0.00 0.10 -0.12 17 8 0.01 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.02 0.02 18 8 -0.02 0.07 -0.00 -0.01 0.06 -0.00 0.00 -0.08 -0.02 19 8 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.01 0.03 -0.07 20 8 -0.00 -0.13 0.03 -0.00 -0.04 -0.00 0.00 0.10 -0.01 21 8 -0.02 -0.00 -0.03 -0.00 0.00 0.01 -0.01 0.01 -0.01 22 8 -0.04 -0.02 -0.03 -0.07 -0.04 -0.06 -0.00 0.00 0.00 23 1 0.07 0.05 0.03 0.03 0.02 0.03 -0.19 -0.14 -0.06 24 1 0.10 0.01 -0.03 0.31 0.08 0.05 0.18 0.05 0.14 25 1 -0.19 -0.06 -0.03 0.10 -0.05 0.05 -0.24 0.10 -0.03 26 1 0.06 0.01 -0.07 0.12 0.07 -0.10 0.03 0.04 -0.08 27 1 0.17 0.01 -0.03 -0.25 -0.17 0.26 -0.05 -0.08 0.22 28 1 -0.15 -0.14 -0.14 0.14 0.13 0.04 -0.02 -0.24 -0.19 29 1 0.10 0.15 0.04 -0.01 0.10 -0.03 -0.11 -0.32 0.01 30 1 -0.10 0.03 0.05 0.08 -0.04 -0.02 -0.04 -0.00 -0.05 31 1 0.21 -0.38 -0.23 -0.14 0.14 0.11 0.08 -0.09 -0.08 32 1 0.09 0.07 0.04 -0.02 0.00 0.02 -0.15 -0.02 0.00 33 1 -0.27 0.03 0.02 0.18 -0.03 -0.03 -0.21 0.02 0.03 34 1 0.09 -0.10 -0.05 0.01 0.02 0.01 0.07 -0.07 -0.05 35 1 0.12 -0.25 0.01 0.08 -0.16 0.01 0.04 -0.18 -0.01 36 1 0.09 -0.19 0.21 0.14 -0.29 0.32 -0.04 0.08 -0.15 37 1 -0.07 0.25 -0.12 0.01 -0.16 0.04 -0.01 0.29 -0.08 38 1 0.02 -0.01 0.02 0.18 0.01 0.14 0.23 0.05 0.18 39 1 -0.07 -0.06 0.14 0.06 0.07 -0.14 -0.02 -0.02 0.08 61 62 63 A A A Frequencies -- 1139.4136 1151.3533 1167.2139 Red. masses -- 3.3641 2.4041 2.8896 Frc consts -- 2.5733 1.8777 2.3195 IR Inten -- 157.7851 187.4882 121.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.02 0.02 0.02 2 6 0.06 -0.09 -0.01 0.04 -0.03 0.03 0.02 -0.04 0.01 3 6 -0.07 -0.02 -0.10 0.00 -0.01 -0.03 -0.00 0.01 0.04 4 6 -0.05 -0.04 -0.07 -0.02 -0.07 0.15 -0.12 -0.14 -0.03 5 6 0.10 -0.07 -0.02 -0.06 -0.01 -0.06 -0.03 0.18 0.03 6 6 -0.06 -0.04 0.14 0.07 0.00 0.08 -0.01 0.04 0.05 7 6 -0.00 -0.14 0.17 -0.07 -0.03 0.02 -0.02 -0.03 -0.07 8 6 0.02 0.02 0.03 0.10 -0.01 -0.08 0.04 -0.01 0.07 9 6 0.04 -0.02 0.00 -0.05 0.11 0.03 -0.00 0.03 -0.06 10 6 0.03 0.10 -0.02 0.01 -0.10 -0.01 0.08 0.09 0.02 11 6 -0.03 0.05 0.03 -0.00 0.04 -0.02 -0.01 0.05 -0.07 12 7 -0.04 0.01 0.02 0.01 0.01 0.01 -0.08 -0.03 -0.01 13 7 -0.03 0.01 0.00 0.05 -0.01 -0.03 0.04 0.05 0.02 14 7 0.03 -0.02 -0.01 -0.04 -0.02 -0.01 0.01 -0.04 -0.03 15 8 -0.02 0.06 -0.12 -0.03 0.01 -0.05 -0.01 -0.00 -0.02 16 8 -0.01 0.03 -0.03 -0.01 -0.01 0.03 -0.00 0.04 -0.03 17 8 0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 -0.00 0.01 18 8 0.00 0.04 0.02 -0.02 0.02 -0.01 0.03 -0.11 -0.01 19 8 -0.01 0.07 -0.09 -0.01 0.03 -0.02 0.03 -0.03 0.03 20 8 -0.00 -0.07 0.01 -0.00 0.06 -0.02 -0.01 -0.06 0.02 21 8 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.03 22 8 0.04 0.03 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.28 -0.27 -0.15 -0.01 -0.04 -0.04 0.11 0.07 0.05 24 1 0.19 0.05 0.20 0.09 0.01 0.02 -0.06 -0.00 -0.03 25 1 0.22 -0.05 0.00 0.16 0.16 0.07 0.15 0.27 0.12 26 1 -0.19 0.13 0.18 0.11 -0.03 0.05 0.27 -0.28 -0.08 27 1 -0.09 0.05 -0.14 0.16 0.02 -0.17 -0.12 -0.03 0.09 28 1 0.01 0.06 0.04 -0.18 0.29 0.12 -0.14 -0.04 -0.10 29 1 0.09 0.25 0.03 -0.02 -0.23 -0.05 0.16 0.08 0.02 30 1 -0.04 0.03 0.08 0.04 0.05 -0.10 -0.03 0.03 0.04 31 1 -0.04 0.00 0.02 -0.08 0.13 0.07 -0.04 -0.09 -0.03 32 1 0.06 0.02 0.02 0.21 0.01 -0.03 0.43 0.11 0.05 33 1 0.11 -0.01 -0.02 0.12 0.00 -0.00 0.21 -0.01 -0.02 34 1 0.01 0.01 0.01 -0.14 0.10 0.07 -0.09 0.08 0.05 35 1 -0.08 0.26 0.01 0.21 -0.51 0.00 -0.00 -0.03 -0.02 36 1 0.05 -0.01 0.01 0.11 -0.16 0.22 -0.11 0.23 -0.26 37 1 0.00 -0.11 0.02 0.00 0.02 0.00 -0.02 0.18 -0.08 38 1 0.34 0.08 0.23 0.08 0.03 0.07 -0.12 -0.03 -0.08 39 1 -0.03 -0.03 0.11 -0.04 -0.02 0.09 -0.01 -0.01 0.04 64 65 66 A A A Frequencies -- 1176.0318 1190.4754 1208.8984 Red. masses -- 2.7811 3.2273 2.6995 Frc consts -- 2.2662 2.6949 2.3244 IR Inten -- 179.7165 26.3372 68.9494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 2 6 -0.06 0.05 -0.03 -0.02 0.03 0.06 0.01 -0.01 -0.08 3 6 -0.03 -0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.02 0.04 4 6 -0.04 0.03 -0.03 -0.06 0.14 0.10 0.17 -0.00 -0.00 5 6 -0.05 0.09 0.07 -0.00 -0.00 -0.03 0.01 -0.04 -0.01 6 6 0.01 0.08 -0.14 0.03 -0.09 -0.03 -0.02 0.09 0.03 7 6 -0.03 -0.11 0.07 0.05 0.09 0.08 -0.07 -0.11 -0.11 8 6 0.06 0.11 -0.08 -0.07 -0.06 -0.03 0.03 0.09 0.03 9 6 -0.07 -0.03 0.01 -0.09 -0.03 -0.08 -0.04 -0.03 -0.05 10 6 0.01 0.03 0.01 0.20 0.01 0.01 0.13 -0.00 0.01 11 6 -0.01 -0.02 -0.01 0.02 -0.05 0.06 0.02 0.02 0.05 12 7 0.00 -0.02 -0.01 -0.12 0.07 0.07 -0.07 0.07 0.06 13 7 0.05 0.00 0.00 0.09 -0.05 -0.05 -0.08 -0.01 0.00 14 7 -0.02 -0.00 -0.00 -0.01 -0.07 -0.04 0.05 -0.02 -0.01 15 8 0.05 -0.02 0.13 -0.00 0.01 -0.00 -0.00 -0.01 0.01 16 8 -0.01 -0.10 0.05 0.00 0.00 -0.00 0.00 -0.02 0.01 17 8 -0.02 -0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.01 0.03 18 8 0.02 -0.06 -0.01 -0.00 0.00 0.00 -0.02 0.03 -0.01 19 8 0.00 0.03 -0.04 -0.01 -0.00 -0.01 0.03 -0.01 0.03 20 8 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.00 -0.02 0.02 21 8 0.02 0.00 0.02 -0.02 0.00 -0.03 -0.03 -0.01 -0.03 22 8 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 23 1 -0.30 -0.16 -0.05 -0.00 0.01 -0.01 0.05 0.01 0.04 24 1 0.44 0.07 0.09 -0.10 -0.03 -0.01 0.13 0.04 -0.01 25 1 -0.09 0.01 0.02 -0.09 -0.05 -0.07 -0.08 -0.01 0.00 26 1 0.06 0.12 -0.21 -0.11 0.10 0.02 -0.02 0.05 0.05 27 1 0.15 0.14 -0.16 0.18 -0.05 0.05 0.15 0.12 -0.04 28 1 -0.07 -0.05 -0.01 -0.12 -0.33 -0.24 -0.40 -0.02 -0.06 29 1 0.06 0.05 0.02 0.30 0.16 0.07 0.11 -0.09 -0.02 30 1 0.05 -0.01 -0.05 0.20 0.01 -0.21 -0.11 -0.01 0.15 31 1 0.02 -0.04 -0.03 -0.22 0.21 0.15 -0.13 0.14 0.11 32 1 0.13 0.02 -0.00 0.13 -0.04 -0.06 -0.42 -0.08 0.02 33 1 0.03 0.00 0.00 0.29 -0.03 -0.03 0.07 -0.02 -0.02 34 1 -0.06 0.04 0.02 -0.19 0.14 0.08 0.05 -0.02 -0.01 35 1 -0.06 0.11 -0.01 -0.03 0.08 -0.00 0.13 -0.34 0.01 36 1 0.05 -0.06 0.05 0.01 -0.04 0.03 -0.08 0.22 -0.21 37 1 -0.00 0.04 -0.01 -0.00 0.14 -0.06 -0.01 0.28 -0.11 38 1 0.42 0.09 0.31 -0.06 -0.01 -0.04 0.05 0.00 0.02 39 1 0.06 0.05 -0.17 0.01 0.02 -0.02 -0.01 -0.04 0.03 67 68 69 A A A Frequencies -- 1217.1825 1227.0659 1255.7106 Red. masses -- 2.9916 1.8853 1.8619 Frc consts -- 2.6113 1.6725 1.7297 IR Inten -- 31.9507 75.4821 91.2637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 -0.10 -0.03 0.03 0.03 -0.03 0.02 -0.02 3 6 0.03 -0.02 -0.05 -0.01 0.00 0.02 0.01 0.01 -0.02 4 6 0.12 -0.11 -0.05 -0.02 0.01 -0.00 -0.03 -0.06 -0.00 5 6 -0.03 0.12 0.04 -0.02 0.02 0.00 0.01 0.02 -0.02 6 6 -0.01 -0.10 -0.07 0.00 0.00 0.01 0.00 0.01 -0.00 7 6 0.10 0.13 0.18 -0.01 -0.03 -0.04 0.00 -0.01 0.03 8 6 -0.06 -0.02 -0.07 -0.03 0.02 0.02 0.06 0.01 -0.01 9 6 -0.03 0.01 -0.03 -0.00 -0.05 -0.05 0.02 0.02 0.05 10 6 0.04 -0.00 -0.01 -0.04 -0.00 0.01 -0.00 -0.01 -0.02 11 6 0.03 0.04 0.00 0.11 0.03 0.15 0.13 0.08 0.11 12 7 -0.02 0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 13 7 -0.09 0.01 0.03 0.02 0.01 0.00 -0.01 0.00 0.00 14 7 0.04 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 15 8 0.01 0.02 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 16 8 0.00 -0.02 0.03 0.01 -0.00 -0.01 0.00 -0.02 0.00 17 8 -0.01 -0.01 0.05 0.01 0.00 -0.02 0.01 -0.00 0.00 18 8 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 19 8 -0.02 0.01 -0.04 0.01 -0.01 0.01 -0.01 0.01 -0.01 20 8 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 21 8 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 -0.09 -0.04 -0.09 22 8 -0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 23 1 -0.03 -0.02 -0.05 -0.04 0.01 0.02 0.11 -0.01 -0.03 24 1 -0.19 -0.05 0.02 0.08 0.01 -0.00 -0.15 -0.01 0.02 25 1 0.07 0.30 0.17 0.21 0.16 0.11 -0.23 -0.14 -0.15 26 1 0.06 -0.13 -0.14 -0.00 0.01 0.02 0.04 -0.02 -0.03 27 1 -0.16 0.02 -0.27 0.16 0.00 0.17 -0.37 -0.01 -0.12 28 1 -0.01 0.34 0.14 0.19 0.29 0.14 -0.18 -0.15 -0.05 29 1 0.21 0.10 0.03 0.07 0.44 0.16 -0.15 -0.32 -0.13 30 1 -0.18 -0.01 0.23 0.37 0.03 -0.06 0.33 0.02 0.16 31 1 -0.06 0.06 0.07 0.07 -0.07 -0.05 -0.00 -0.01 -0.01 32 1 -0.22 -0.01 0.04 0.05 0.02 0.00 0.11 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.05 0.00 0.01 -0.00 -0.00 -0.00 34 1 0.07 -0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.01 35 1 0.11 -0.34 0.00 0.09 -0.25 0.00 -0.11 0.30 -0.00 36 1 0.04 -0.11 0.09 -0.06 0.12 -0.14 0.06 -0.13 0.15 37 1 0.01 -0.10 0.04 0.02 -0.36 0.14 -0.02 0.34 -0.12 38 1 -0.08 -0.01 -0.05 0.04 0.01 0.03 -0.11 -0.02 -0.08 39 1 0.02 -0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.00 0.01 70 71 72 A A A Frequencies -- 1271.5228 1280.7776 1286.4024 Red. masses -- 1.5594 1.6417 1.4680 Frc consts -- 1.4854 1.5867 1.4313 IR Inten -- 34.9006 30.3457 57.4656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 2 6 0.00 0.01 -0.03 0.01 -0.01 -0.06 -0.01 -0.02 0.02 3 6 0.02 0.08 -0.03 -0.01 -0.02 0.01 -0.01 0.02 0.01 4 6 -0.02 0.01 0.03 0.02 -0.09 0.09 0.02 -0.04 -0.01 5 6 0.01 -0.01 0.00 0.01 0.02 -0.05 -0.04 0.05 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 -0.00 0.07 -0.09 -0.02 7 6 -0.06 -0.13 0.09 -0.03 0.02 -0.03 -0.02 -0.02 -0.04 8 6 0.04 0.02 0.02 0.01 -0.04 -0.01 -0.08 0.01 -0.01 9 6 -0.02 -0.00 -0.02 -0.06 0.09 -0.03 0.06 -0.02 0.01 10 6 -0.01 -0.01 0.02 0.00 -0.03 0.02 -0.01 0.03 -0.03 11 6 -0.01 -0.01 -0.02 0.06 0.04 -0.04 -0.02 0.00 -0.00 12 7 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 13 7 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 0.01 0.01 14 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.00 15 8 0.01 0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 0.01 16 8 -0.01 -0.01 -0.01 -0.00 0.02 0.01 0.01 0.01 -0.00 17 8 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.00 -0.01 18 8 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.01 -0.03 0.01 19 8 0.01 0.02 -0.03 0.01 -0.01 0.01 -0.00 0.01 0.01 20 8 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 21 8 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 22 8 0.01 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 23 1 0.54 -0.02 -0.06 -0.08 0.01 0.02 0.08 0.01 0.01 24 1 -0.34 0.02 0.08 0.15 0.00 -0.03 0.01 0.02 0.01 25 1 -0.13 0.00 0.00 -0.42 -0.15 -0.19 0.09 0.15 0.08 26 1 -0.03 0.31 -0.15 -0.11 0.11 0.06 -0.36 0.58 0.08 27 1 -0.00 0.05 -0.10 0.29 -0.06 0.15 0.34 0.02 0.13 28 1 0.02 0.02 -0.01 0.16 0.04 -0.04 -0.08 0.27 0.15 29 1 0.03 0.19 0.09 0.18 0.21 0.11 -0.01 -0.24 -0.12 30 1 -0.07 0.00 -0.03 -0.19 -0.02 0.23 0.11 0.01 -0.06 31 1 0.02 -0.01 -0.01 -0.02 0.04 0.03 -0.01 -0.02 -0.01 32 1 0.02 -0.00 -0.01 0.03 0.00 -0.00 0.10 0.04 0.00 33 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 34 1 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 35 1 0.00 -0.01 -0.00 -0.16 0.44 -0.00 -0.06 0.16 -0.00 36 1 -0.03 0.08 -0.10 -0.03 0.04 -0.07 0.02 -0.07 0.07 37 1 0.01 -0.21 0.08 0.01 -0.27 0.10 -0.01 0.24 -0.09 38 1 -0.39 -0.11 -0.32 0.11 0.02 0.07 -0.01 -0.02 -0.03 39 1 0.02 0.01 -0.05 -0.01 -0.02 0.01 0.01 0.01 -0.01 73 74 75 A A A Frequencies -- 1300.3869 1315.0220 1318.3052 Red. masses -- 1.9493 1.6190 1.6174 Frc consts -- 1.9421 1.6496 1.6561 IR Inten -- 28.8621 69.0097 39.5219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.03 0.01 -0.00 2 6 -0.02 -0.02 0.16 -0.01 -0.02 0.03 -0.02 -0.05 0.09 3 6 0.01 -0.01 -0.00 -0.02 0.02 0.01 -0.01 0.01 -0.01 4 6 0.10 -0.11 0.04 0.05 -0.01 -0.01 0.03 -0.01 -0.09 5 6 0.04 -0.00 -0.01 -0.04 0.05 0.01 0.02 0.01 0.03 6 6 -0.06 0.02 -0.03 0.03 -0.02 0.01 -0.02 -0.01 -0.01 7 6 0.00 0.00 0.03 0.06 -0.04 -0.12 0.00 -0.04 0.00 8 6 0.01 0.04 -0.01 0.08 0.02 0.04 0.05 -0.02 -0.03 9 6 -0.01 -0.02 -0.04 -0.06 -0.03 -0.05 -0.10 0.07 0.05 10 6 -0.00 0.00 0.01 0.02 -0.02 0.04 -0.04 0.01 -0.04 11 6 -0.11 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.01 12 7 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.03 -0.02 0.01 13 7 -0.06 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 14 7 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 15 8 0.02 0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 16 8 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.00 17 8 0.02 0.02 -0.07 0.00 0.01 -0.01 -0.00 0.02 -0.04 18 8 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.01 19 8 0.01 -0.01 -0.00 -0.04 0.03 0.01 -0.00 0.01 -0.00 20 8 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 21 8 0.03 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 22 8 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 23 1 -0.01 -0.00 -0.00 -0.09 -0.01 0.00 0.05 -0.02 -0.01 24 1 -0.02 -0.01 -0.01 -0.16 -0.00 0.03 -0.04 0.01 0.01 25 1 -0.40 -0.16 -0.15 0.10 0.01 -0.01 0.07 0.08 0.07 26 1 0.09 -0.12 -0.14 -0.19 0.19 0.15 -0.01 0.12 -0.12 27 1 -0.17 0.00 0.06 -0.43 -0.02 -0.01 0.09 -0.11 0.34 28 1 -0.12 0.26 0.11 -0.12 -0.07 -0.09 0.48 -0.31 -0.12 29 1 0.19 0.04 0.03 0.03 0.27 0.14 0.41 -0.11 -0.05 30 1 0.49 0.08 -0.46 -0.06 0.00 -0.02 0.09 -0.05 0.20 31 1 -0.01 0.01 0.01 0.02 -0.03 -0.02 -0.13 0.17 0.14 32 1 -0.03 0.00 0.02 -0.15 -0.02 0.01 -0.18 -0.04 0.00 33 1 0.03 -0.00 -0.01 -0.01 -0.00 0.00 -0.04 0.01 0.00 34 1 0.03 -0.02 -0.00 -0.02 0.01 0.01 -0.05 0.03 0.02 35 1 -0.04 0.12 0.00 -0.03 0.07 -0.01 0.05 -0.15 0.00 36 1 -0.03 0.07 -0.09 0.18 -0.39 0.49 0.00 -0.02 0.01 37 1 0.00 -0.08 0.03 0.01 -0.19 0.07 -0.01 0.19 -0.07 38 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.05 -0.01 -0.04 39 1 -0.03 0.01 0.05 0.00 0.00 -0.00 0.03 0.05 -0.08 76 77 78 A A A Frequencies -- 1340.2203 1347.7432 1364.5564 Red. masses -- 1.4354 2.2034 1.5157 Frc consts -- 1.5191 2.3580 1.6628 IR Inten -- 129.1088 50.3501 30.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.00 0.00 -0.01 -0.01 -0.06 0.04 0.03 2 6 0.01 0.03 -0.03 -0.05 -0.07 0.20 -0.00 0.05 -0.08 3 6 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 4 6 0.00 0.01 0.04 0.06 -0.00 -0.02 0.05 0.02 -0.04 5 6 -0.07 -0.01 -0.02 -0.12 -0.01 -0.00 -0.05 0.00 0.02 6 6 0.05 0.05 -0.01 0.06 0.02 -0.06 0.05 0.03 -0.03 7 6 0.01 -0.02 0.01 -0.03 -0.00 0.08 -0.01 -0.01 0.03 8 6 -0.00 0.01 0.04 -0.02 0.03 -0.03 0.02 -0.01 -0.02 9 6 0.00 -0.06 -0.05 0.01 0.02 0.02 -0.04 0.03 0.02 10 6 -0.06 0.02 -0.05 0.05 -0.01 0.03 -0.02 0.03 0.04 11 6 0.01 -0.02 0.00 0.08 0.02 -0.06 -0.05 -0.02 0.03 12 7 0.02 -0.03 0.00 -0.02 0.02 -0.00 -0.01 0.00 0.02 13 7 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 0.00 14 7 -0.03 0.01 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 15 8 -0.03 -0.02 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 16 8 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 0.01 0.01 17 8 0.00 -0.01 0.01 0.01 0.03 -0.07 0.02 -0.01 0.02 18 8 0.02 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.00 -0.00 19 8 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 20 8 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.02 -0.04 21 8 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.00 22 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 23 1 0.05 -0.01 -0.01 0.17 -0.00 -0.01 0.07 -0.02 -0.02 24 1 -0.04 0.01 0.02 0.04 0.01 -0.01 0.04 0.02 0.02 25 1 0.17 -0.14 -0.08 0.34 -0.11 -0.03 0.18 -0.02 0.02 26 1 0.01 -0.29 0.27 -0.08 -0.26 0.30 -0.14 -0.20 0.38 27 1 -0.05 0.06 -0.19 0.11 0.05 -0.04 0.00 -0.06 0.13 28 1 0.22 0.30 0.15 -0.23 -0.08 -0.05 0.04 -0.22 -0.11 29 1 0.45 0.03 -0.01 -0.29 0.05 0.03 0.29 -0.36 -0.06 30 1 -0.12 0.02 -0.10 -0.25 -0.08 0.37 0.23 0.02 -0.13 31 1 -0.17 0.20 0.16 0.05 -0.07 -0.05 0.14 -0.16 -0.11 32 1 -0.13 -0.03 -0.02 -0.16 -0.02 0.02 0.19 0.03 -0.01 33 1 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.13 -0.01 -0.01 34 1 -0.08 0.05 0.04 0.00 0.00 -0.00 0.06 -0.04 -0.03 35 1 -0.09 0.24 0.00 -0.10 0.26 0.00 -0.01 0.04 -0.00 36 1 -0.00 0.00 -0.01 -0.05 0.16 -0.17 -0.00 0.02 -0.02 37 1 -0.00 0.32 -0.11 -0.00 -0.15 0.05 0.01 -0.34 0.11 38 1 -0.05 -0.02 -0.04 -0.02 -0.01 -0.02 -0.05 -0.02 -0.05 39 1 -0.03 -0.03 0.06 0.01 0.04 -0.05 -0.11 -0.12 0.25 79 80 81 A A A Frequencies -- 1372.0121 1388.2528 1393.6129 Red. masses -- 1.5682 1.4807 1.4339 Frc consts -- 1.7393 1.6813 1.6408 IR Inten -- 57.1757 27.8668 9.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.03 0.02 0.01 0.01 0.04 -0.02 -0.02 2 6 0.02 0.00 -0.08 0.01 0.00 0.02 0.01 0.06 -0.01 3 6 -0.01 -0.02 -0.00 0.00 -0.06 0.02 0.01 0.00 -0.00 4 6 -0.00 -0.03 -0.02 -0.02 0.02 -0.01 0.02 -0.05 -0.04 5 6 -0.03 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 6 6 0.04 -0.02 -0.01 0.02 -0.06 0.01 0.02 -0.00 -0.01 7 6 -0.06 0.03 0.05 -0.09 0.07 -0.00 -0.01 0.01 -0.02 8 6 0.05 -0.01 -0.09 0.05 -0.00 0.05 -0.03 -0.03 0.08 9 6 0.02 -0.01 0.01 0.04 -0.00 -0.02 -0.01 0.08 0.02 10 6 0.02 -0.02 0.00 -0.06 0.02 0.04 0.02 -0.02 -0.00 11 6 -0.06 -0.00 0.02 0.01 0.00 -0.00 -0.08 0.01 -0.01 12 7 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 13 7 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 14 7 -0.04 0.02 0.01 -0.01 -0.00 -0.00 -0.02 0.01 0.01 15 8 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 16 8 -0.01 0.04 0.03 -0.00 -0.02 -0.01 0.00 -0.03 -0.01 17 8 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 0.01 18 8 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 8 0.02 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 20 8 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.01 21 8 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 22 8 -0.00 0.00 -0.01 -0.01 0.03 -0.03 0.00 -0.00 0.00 23 1 0.15 0.02 0.00 0.17 0.12 0.06 -0.08 0.01 0.00 24 1 0.12 -0.00 -0.05 -0.08 -0.09 -0.12 -0.01 0.00 0.03 25 1 0.09 0.09 0.07 0.01 0.14 0.09 0.04 0.06 0.05 26 1 -0.08 0.02 0.12 -0.08 0.25 -0.08 -0.08 -0.00 0.12 27 1 -0.31 -0.21 0.52 -0.30 0.07 -0.35 0.27 0.16 -0.52 28 1 -0.24 -0.01 0.00 -0.19 -0.10 -0.08 0.11 -0.21 -0.14 29 1 -0.21 0.27 0.07 0.42 -0.20 0.01 -0.22 0.24 0.06 30 1 0.20 0.01 -0.09 0.04 -0.03 0.12 0.53 -0.06 0.11 31 1 -0.14 0.15 0.12 -0.05 0.05 0.04 -0.10 0.11 0.08 32 1 -0.25 -0.04 0.02 -0.07 -0.02 -0.01 -0.10 -0.01 0.02 33 1 -0.12 0.01 0.01 -0.01 0.00 -0.00 -0.08 0.00 0.01 34 1 -0.08 0.06 0.03 -0.04 0.03 0.02 -0.03 0.02 0.01 35 1 -0.04 0.10 0.00 -0.00 0.02 0.00 -0.01 0.03 0.00 36 1 -0.05 0.12 -0.14 -0.06 0.15 -0.17 -0.01 0.00 -0.01 37 1 -0.00 0.11 -0.03 0.01 -0.19 0.06 -0.01 0.04 -0.01 38 1 0.07 0.02 0.05 0.29 0.10 0.24 -0.03 -0.01 -0.02 39 1 -0.05 -0.06 0.11 0.05 0.05 -0.11 -0.05 -0.04 0.11 82 83 84 A A A Frequencies -- 1396.4258 1409.9022 1416.7623 Red. masses -- 1.3425 1.3540 1.3621 Frc consts -- 1.5424 1.5858 1.6109 IR Inten -- 15.2511 59.6580 17.4275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.00 0.04 -0.00 -0.01 -0.03 0.00 0.01 2 6 -0.05 0.00 0.03 -0.02 -0.00 0.02 0.01 -0.01 0.01 3 6 -0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.04 0.02 -0.01 4 6 -0.01 0.00 -0.02 -0.06 0.01 0.01 0.04 -0.01 -0.03 5 6 0.08 -0.00 0.02 0.07 -0.01 0.00 -0.03 -0.00 -0.01 6 6 0.02 0.01 -0.06 -0.00 0.01 -0.03 0.01 -0.05 0.01 7 6 -0.03 0.01 0.02 0.00 0.02 -0.01 -0.04 0.07 -0.01 8 6 0.04 -0.00 0.01 -0.01 0.01 -0.00 0.04 -0.01 0.02 9 6 -0.04 -0.01 0.01 0.05 -0.02 -0.02 -0.02 0.03 0.02 10 6 0.01 -0.02 -0.04 -0.02 0.04 0.03 -0.02 -0.04 -0.02 11 6 0.04 -0.01 -0.00 0.01 0.01 -0.04 0.02 -0.01 0.05 12 7 0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 13 7 -0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.03 -0.00 0.01 14 7 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 15 8 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 16 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 17 8 0.03 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 20 8 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 21 8 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 22 8 -0.00 0.01 -0.01 0.02 -0.04 0.03 0.01 -0.03 0.02 23 1 0.14 0.04 0.02 -0.21 -0.12 -0.06 -0.02 -0.08 -0.04 24 1 -0.06 -0.04 -0.06 0.44 0.14 0.10 0.59 0.14 0.04 25 1 -0.37 0.32 0.18 -0.28 0.23 0.13 0.15 -0.04 -0.02 26 1 -0.31 -0.05 0.41 -0.12 -0.04 0.16 0.02 0.13 -0.12 27 1 -0.13 0.01 -0.11 -0.05 0.01 -0.00 -0.17 0.02 -0.19 28 1 0.24 0.03 0.05 -0.21 0.06 0.01 0.02 -0.15 -0.08 29 1 -0.16 0.15 -0.00 0.18 -0.17 -0.01 0.03 0.19 0.06 30 1 -0.24 0.05 -0.17 0.06 -0.07 0.26 -0.21 0.11 -0.36 31 1 0.04 -0.03 -0.03 -0.06 0.07 0.05 0.00 0.01 0.01 32 1 0.13 0.02 -0.00 -0.17 -0.03 -0.00 0.19 0.04 -0.00 33 1 0.02 -0.00 -0.00 -0.05 0.00 0.00 0.02 -0.00 -0.00 34 1 0.05 -0.04 -0.02 -0.06 0.05 0.03 0.05 -0.04 -0.03 35 1 0.05 -0.13 -0.00 0.03 -0.09 0.00 -0.02 0.06 0.00 36 1 -0.03 0.01 -0.05 0.01 -0.04 0.04 -0.03 0.07 -0.08 37 1 -0.00 0.19 -0.06 0.01 -0.15 0.05 -0.00 0.12 -0.04 38 1 0.13 0.04 0.09 -0.32 -0.13 -0.28 -0.24 -0.10 -0.21 39 1 -0.10 -0.09 0.21 -0.06 -0.06 0.13 0.06 0.06 -0.14 85 86 87 A A A Frequencies -- 1427.5231 1429.0274 1442.0383 Red. masses -- 1.3908 1.5217 1.5488 Frc consts -- 1.6699 1.8309 1.8976 IR Inten -- 15.9632 28.2076 196.7531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.04 -0.01 -0.01 2 6 0.02 0.01 -0.01 0.01 0.00 0.01 -0.15 0.00 -0.02 3 6 -0.12 -0.01 0.03 -0.09 -0.01 0.03 -0.02 -0.01 0.01 4 6 0.00 0.01 0.03 -0.02 -0.01 -0.03 -0.02 -0.04 -0.02 5 6 -0.01 -0.00 -0.01 0.04 0.02 0.03 -0.02 0.01 0.00 6 6 -0.02 -0.01 0.02 -0.02 0.02 -0.01 -0.02 -0.03 0.04 7 6 0.05 0.02 0.00 0.09 -0.03 0.01 0.01 0.00 -0.01 8 6 0.02 -0.01 0.02 -0.07 0.00 -0.01 -0.01 -0.00 0.01 9 6 -0.06 -0.04 -0.01 0.08 0.04 0.00 -0.00 0.02 0.00 10 6 0.04 0.02 -0.01 -0.04 -0.03 0.02 0.02 0.04 0.02 11 6 -0.03 0.01 -0.03 0.02 -0.00 0.02 0.05 -0.01 0.01 12 7 -0.03 0.02 0.02 0.03 -0.03 -0.02 -0.00 -0.00 0.00 13 7 0.03 0.00 -0.01 -0.04 -0.00 0.01 0.02 0.01 0.01 14 7 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 0.02 0.01 16 8 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 17 8 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.07 0.02 -0.02 18 8 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 19 8 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 21 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 22 8 0.00 -0.00 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.01 23 1 0.58 -0.04 0.00 0.53 -0.04 0.01 0.09 0.03 0.01 24 1 0.41 0.06 -0.17 0.12 0.00 -0.17 0.04 -0.00 -0.01 25 1 0.01 0.01 -0.01 -0.08 -0.07 -0.04 0.13 -0.15 -0.09 26 1 0.07 -0.02 -0.08 -0.02 -0.15 0.11 0.13 0.15 -0.28 27 1 -0.09 -0.00 -0.07 0.24 0.02 0.04 0.08 0.03 -0.09 28 1 0.31 0.18 0.12 -0.38 -0.19 -0.15 0.03 -0.03 -0.02 29 1 -0.16 -0.13 -0.08 0.20 0.15 0.10 -0.04 -0.14 -0.03 30 1 0.21 -0.07 0.24 -0.09 0.04 -0.12 -0.22 0.07 -0.27 31 1 0.13 -0.15 -0.12 -0.15 0.18 0.13 -0.05 0.05 0.04 32 1 -0.15 -0.03 0.00 0.19 0.04 -0.01 -0.21 -0.03 0.02 33 1 0.05 -0.00 -0.00 -0.06 0.00 0.01 -0.07 0.00 0.00 34 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.05 0.05 0.03 35 1 -0.02 0.04 0.00 0.05 -0.13 -0.00 -0.01 0.02 0.00 36 1 0.02 -0.07 0.06 0.08 -0.14 0.19 -0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.11 0.03 38 1 0.06 0.01 0.04 0.13 0.04 0.09 0.04 0.01 0.03 39 1 0.01 0.01 -0.02 0.03 0.03 -0.06 -0.28 -0.27 0.62 88 89 90 A A A Frequencies -- 1448.7368 1466.8833 1499.8486 Red. masses -- 1.4407 1.4625 1.0885 Frc consts -- 1.7816 1.8541 1.4427 IR Inten -- 80.1075 26.7948 6.4482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.06 -0.00 -0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.05 4 6 0.01 0.07 0.03 0.05 0.05 0.01 0.00 0.00 0.00 5 6 0.00 0.02 0.03 -0.05 -0.09 -0.11 0.00 -0.00 -0.00 6 6 0.00 -0.03 0.01 -0.03 0.04 0.03 -0.01 0.01 -0.00 7 6 -0.02 0.02 0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.00 8 6 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 9 6 0.02 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 6 -0.05 -0.07 -0.04 -0.02 -0.03 -0.01 0.00 0.00 0.00 11 6 -0.02 0.00 -0.08 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 12 7 0.02 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 13 7 -0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 14 7 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 8 0.02 0.01 0.00 0.02 0.00 0.01 -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 0.03 0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.00 -0.00 18 8 -0.01 0.01 -0.02 0.02 -0.03 0.04 -0.00 -0.00 0.00 19 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 20 8 0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 21 8 0.01 -0.01 0.01 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 -0.01 23 1 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.11 0.71 0.14 24 1 0.04 0.00 0.01 -0.04 -0.01 -0.01 0.10 0.05 0.66 25 1 0.10 -0.29 -0.15 -0.01 0.67 0.36 -0.01 0.01 0.00 26 1 -0.01 0.10 -0.07 0.25 -0.08 -0.25 -0.00 -0.02 0.01 27 1 -0.14 -0.02 0.05 0.05 -0.00 0.05 0.01 -0.00 0.02 28 1 -0.11 0.03 0.01 -0.09 -0.06 -0.05 0.00 0.00 0.00 29 1 0.17 0.33 0.10 0.11 0.13 0.05 -0.01 -0.01 -0.00 30 1 0.19 -0.16 0.49 0.02 -0.03 0.06 0.00 -0.00 0.01 31 1 0.04 -0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.02 0.02 32 1 0.31 0.06 -0.03 0.10 0.02 -0.01 0.03 0.01 -0.00 33 1 0.08 0.00 -0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 34 1 0.09 -0.07 -0.04 0.05 -0.04 -0.02 0.00 -0.00 -0.00 35 1 0.05 -0.15 -0.01 -0.12 0.35 0.01 0.00 -0.00 -0.00 36 1 -0.01 0.05 -0.03 0.03 -0.08 0.08 0.01 -0.02 0.02 37 1 -0.00 0.22 -0.07 -0.00 0.07 -0.02 0.00 -0.01 0.00 38 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 39 1 -0.14 -0.14 0.32 -0.06 -0.06 0.14 0.01 0.01 -0.02 91 92 93 A A A Frequencies -- 1501.0984 1656.5471 1659.5064 Red. masses -- 1.4901 1.3089 5.0593 Frc consts -- 1.9783 2.1163 8.2092 IR Inten -- 51.9285 28.0639 433.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.10 -0.02 -0.02 0.17 0.41 0.23 2 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.04 0.05 0.01 -0.01 -0.02 0.00 -0.00 0.04 0.01 5 6 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 6 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 7 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.05 -0.05 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 10 6 0.06 0.08 0.06 -0.00 0.01 0.01 0.06 0.00 0.03 11 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 12 7 0.04 -0.04 -0.04 0.03 -0.02 -0.02 0.01 -0.19 -0.14 13 7 -0.08 -0.01 0.01 0.08 0.03 0.01 -0.12 -0.13 -0.05 14 7 0.00 0.02 0.01 -0.05 0.03 0.02 -0.06 -0.05 -0.03 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 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.00 21 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 22 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 -0.05 -0.00 -0.00 -0.00 0.01 0.00 -0.00 25 1 0.02 0.02 0.01 0.00 -0.01 -0.00 -0.03 0.03 0.01 26 1 0.02 0.01 -0.03 -0.01 0.00 0.01 0.03 -0.01 -0.03 27 1 -0.10 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 28 1 0.13 0.08 0.06 -0.00 0.01 -0.00 0.00 -0.00 0.00 29 1 -0.28 -0.20 -0.05 -0.02 -0.02 0.00 -0.36 0.14 0.04 30 1 0.01 -0.03 0.11 0.01 0.01 -0.02 -0.03 -0.01 0.02 31 1 -0.37 0.42 0.32 -0.16 0.20 0.14 -0.15 -0.07 0.07 32 1 0.55 0.11 -0.01 -0.23 -0.03 0.04 -0.17 -0.09 -0.16 33 1 -0.14 0.00 0.01 0.59 0.11 0.05 0.62 0.05 -0.00 34 1 0.04 -0.03 -0.02 0.38 -0.49 -0.29 -0.05 -0.06 -0.02 35 1 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 36 1 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 37 1 0.01 -0.18 0.06 0.00 -0.02 0.01 -0.02 -0.02 0.02 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 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 94 95 96 A A A Frequencies -- 1697.7275 2882.3966 3014.2944 Red. masses -- 2.9564 1.0784 1.0836 Frc consts -- 5.0206 5.2789 5.8009 IR Inten -- 898.3238 143.8828 71.5754 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.10 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.01 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 0.01 0.01 -0.01 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 0.01 0.04 -0.07 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 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.00 -0.00 -0.00 -0.08 -0.02 0.00 -0.00 0.00 12 7 -0.08 0.09 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 7 -0.12 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 7 -0.16 0.06 0.04 -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 0.01 -0.00 25 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.52 0.84 26 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 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 -0.01 0.00 0.03 -0.06 29 1 0.12 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.01 30 1 -0.01 -0.01 0.01 0.07 0.96 0.26 0.00 -0.00 -0.00 31 1 0.26 -0.29 -0.23 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.38 0.07 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.46 0.14 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.20 -0.38 -0.22 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 36 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 37 1 0.00 0.02 -0.01 -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 -0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3052.6695 3082.8115 3108.0877 Red. masses -- 1.0828 1.0612 1.0874 Frc consts -- 5.9451 5.9422 6.1891 IR Inten -- 41.5531 36.2224 37.0770 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 0.01 -0.06 -0.03 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 -0.01 -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 0.01 -0.08 -0.02 9 6 0.00 0.04 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.01 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 -0.00 -0.00 0.00 0.01 -0.13 0.49 0.00 -0.01 0.03 24 1 -0.00 0.01 -0.00 -0.14 0.84 -0.09 -0.01 0.03 -0.00 25 1 -0.00 -0.03 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.08 0.04 0.06 27 1 -0.00 0.04 0.01 0.01 -0.04 -0.01 -0.10 0.95 0.25 28 1 -0.04 -0.47 0.87 -0.00 0.00 -0.00 0.01 0.02 -0.04 29 1 0.01 0.04 -0.12 -0.00 -0.00 0.00 0.00 0.01 -0.03 30 1 0.00 0.01 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 0.00 -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 -0.01 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 0.00 100 101 102 A A A Frequencies -- 3115.4098 3121.0012 3147.4454 Red. masses -- 1.0879 1.0887 1.1054 Frc consts -- 6.2214 6.2480 6.4517 IR Inten -- 32.4646 6.3602 13.9315 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 -0.01 0.06 -0.07 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 -0.06 -0.03 -0.05 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.01 0.03 -0.08 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 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.21 0.84 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.49 0.04 25 1 -0.01 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 0.72 0.38 0.56 0.00 0.00 0.00 0.01 0.00 0.01 27 1 0.01 -0.10 -0.03 -0.00 0.03 0.01 0.00 -0.01 -0.00 28 1 -0.00 -0.00 0.01 0.00 -0.06 0.11 -0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 -0.07 -0.30 0.94 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 -0.00 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 0.01 -0.02 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 39 1 -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 -- 3610.4333 3637.8624 3654.9984 Red. masses -- 1.0642 1.0759 1.0509 Frc consts -- 8.1731 8.3890 8.2715 IR Inten -- 231.0976 115.9847 175.9314 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 -0.02 -0.01 -0.01 13 7 -0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.01 -0.01 14 7 -0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 -0.01 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 -0.06 0.01 -0.02 -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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 0.05 0.03 0.02 0.26 0.14 0.12 32 1 0.00 -0.00 -0.00 -0.15 0.88 0.38 -0.03 0.17 0.07 33 1 0.00 -0.00 -0.00 0.02 -0.15 -0.08 -0.09 0.57 0.32 34 1 0.00 0.00 0.00 0.12 0.08 0.04 -0.53 -0.34 -0.18 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 0.89 -0.11 0.43 0.00 -0.00 0.00 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3664.6892 3775.4093 3908.5730 Red. masses -- 1.0757 1.1067 1.0667 Frc consts -- 8.5114 9.2944 9.6013 IR Inten -- 110.6065 117.1407 71.1524 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 -0.06 -0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 13 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 7 -0.02 0.01 0.00 -0.03 -0.07 -0.04 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 -0.04 -0.02 -0.05 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 0.01 -0.01 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 0.77 0.41 0.35 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.02 -0.12 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.00 33 1 0.03 -0.19 -0.11 -0.10 0.60 0.34 -0.00 0.00 0.00 34 1 0.17 0.11 0.06 0.58 0.37 0.20 -0.00 -0.00 -0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.27 0.73 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 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 -0.03 -0.22 0.10 39 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 3909.0948 3923.5917 3929.7157 Red. masses -- 1.0667 1.0660 1.0672 Frc consts -- 9.6039 9.6690 9.7097 IR Inten -- 79.1884 35.7763 120.8714 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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 8 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.06 21 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 8 -0.01 -0.06 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.01 -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 0.01 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 0.15 0.07 0.19 0.01 0.01 0.02 -0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.82 -0.18 -0.54 0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.38 0.92 38 1 0.11 0.88 -0.39 -0.00 -0.01 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 ------------------- - 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 Molecular mass: 319.10156 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3663.570806989.089157370.85003 X 0.99999 -0.00343 -0.00155 Y 0.00358 0.99381 0.11106 Z 0.00116 -0.11107 0.99381 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02364 0.01239 0.01175 Rotational constants (GHZ): 0.49262 0.25822 0.24485 Zero-point vibrational energy 826708.0 (Joules/Mol) 197.58796 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.94 80.90 95.27 144.37 186.83 (Kelvin) 202.76 216.40 230.06 240.90 248.25 276.74 314.48 321.49 353.31 383.88 393.78 426.91 453.54 470.58 477.86 489.36 506.35 517.86 555.66 583.71 626.02 659.39 712.25 728.85 742.70 757.82 781.91 812.84 819.41 861.45 887.61 904.89 924.29 963.97 988.68 1034.14 1037.90 1119.21 1211.20 1220.12 1287.21 1324.73 1353.15 1367.82 1402.86 1434.02 1448.84 1479.16 1525.28 1544.68 1577.63 1589.45 1600.37 1617.59 1622.84 1639.36 1656.54 1679.36 1692.05 1712.83 1739.34 1751.25 1765.47 1806.69 1829.44 1842.75 1850.85 1870.97 1892.02 1896.75 1928.28 1939.10 1963.29 1974.02 1997.39 2005.10 2009.15 2028.53 2038.41 2053.89 2056.05 2074.77 2084.41 2110.52 2157.95 2159.75 2383.40 2387.66 2442.65 4147.13 4336.90 4392.11 4435.48 4471.84 4482.38 4490.42 4528.47 5194.61 5234.07 5258.73 5272.67 5431.97 5623.56 5624.32 5645.17 5653.98 Zero-point correction= 0.314876 (Hartree/Particle) Thermal correction to Energy= 0.335145 Thermal correction to Enthalpy= 0.336090 Thermal correction to Gibbs Free Energy= 0.268249 Sum of electronic and zero-point Energies= -1195.258974 Sum of electronic and thermal Energies= -1195.238705 Sum of electronic and thermal Enthalpies= -1195.237761 Sum of electronic and thermal Free Energies= -1195.305601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 210.307 80.144 142.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.177 Rotational 0.889 2.981 33.600 Vibrational 208.529 74.183 66.005 Vibration 1 0.596 1.977 4.736 Vibration 2 0.596 1.975 4.585 Vibration 3 0.598 1.970 4.263 Vibration 4 0.604 1.949 3.448 Vibration 5 0.612 1.923 2.948 Vibration 6 0.615 1.912 2.791 Vibration 7 0.618 1.902 2.667 Vibration 8 0.622 1.891 2.551 Vibration 9 0.624 1.883 2.464 Vibration 10 0.626 1.876 2.408 Vibration 11 0.634 1.850 2.205 Vibration 12 0.646 1.813 1.971 Vibration 13 0.649 1.805 1.931 Vibration 14 0.660 1.770 1.762 Vibration 15 0.672 1.734 1.617 Vibration 16 0.676 1.722 1.573 Vibration 17 0.690 1.680 1.435 Vibration 18 0.703 1.645 1.335 Vibration 19 0.711 1.621 1.275 Vibration 20 0.714 1.611 1.250 Vibration 21 0.720 1.595 1.212 Vibration 22 0.728 1.571 1.158 Vibration 23 0.734 1.555 1.122 Vibration 24 0.755 1.500 1.015 Vibration 25 0.771 1.458 0.942 Vibration 26 0.796 1.394 0.842 Vibration 27 0.816 1.343 0.771 Vibration 28 0.851 1.261 0.671 Vibration 29 0.862 1.235 0.642 Vibration 30 0.871 1.214 0.619 Vibration 31 0.882 1.191 0.595 Vibration 32 0.899 1.154 0.558 Vibration 33 0.921 1.107 0.514 Vibration 34 0.926 1.097 0.505 Vibration 35 0.957 1.034 0.452 Vibration 36 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.411134-123 -123.386017 -284.106804 Total V=0 0.279881D+22 21.446973 49.383481 Vib (Bot) 0.373137-138 -138.428131 -318.742552 Vib (Bot) 1 0.396790D+01 0.598560 1.378236 Vib (Bot) 2 0.367409D+01 0.565150 1.301306 Vib (Bot) 3 0.311634D+01 0.493645 1.136661 Vib (Bot) 4 0.204507D+01 0.310708 0.715432 Vib (Bot) 5 0.156998D+01 0.195894 0.451063 Vib (Bot) 6 0.144251D+01 0.159119 0.366385 Vib (Bot) 7 0.134800D+01 0.129691 0.298626 Vib (Bot) 8 0.126439D+01 0.101879 0.234586 Vib (Bot) 9 0.120464D+01 0.080856 0.186177 Vib (Bot) 10 0.116702D+01 0.067078 0.154453 Vib (Bot) 11 0.103964D+01 0.016884 0.038877 Vib (Bot) 12 0.905517D+00 -0.043104 -0.099250 Vib (Bot) 13 0.883962D+00 -0.053566 -0.123341 Vib (Bot) 14 0.796460D+00 -0.098836 -0.227578 Vib (Bot) 15 0.725503D+00 -0.139361 -0.320890 Vib (Bot) 16 0.704796D+00 -0.151936 -0.349846 Vib (Bot) 17 0.642111D+00 -0.192390 -0.442994 Vib (Bot) 18 0.598031D+00 -0.223276 -0.514113 Vib (Bot) 19 0.572298D+00 -0.242377 -0.558095 Vib (Bot) 20 0.561834D+00 -0.250392 -0.576549 Vib (Bot) 21 0.545893D+00 -0.262892 -0.605332 Vib (Bot) 22 0.523590D+00 -0.281009 -0.647046 Vib (Bot) 23 0.509260D+00 -0.293060 -0.674796 Vib (Bot) 24 0.466118D+00 -0.331504 -0.763317 Vib (Bot) 25 0.437489D+00 -0.359033 -0.826703 Vib (Bot) 26 0.398850D+00 -0.399190 -0.919169 Vib (Bot) 27 0.371648D+00 -0.429868 -0.989808 Vib (Bot) 28 0.333459D+00 -0.476958 -1.098237 Vib (Bot) 29 0.322542D+00 -0.491414 -1.131522 Vib (Bot) 30 0.313785D+00 -0.503368 -1.159048 Vib (Bot) 31 0.304564D+00 -0.516322 -1.188875 Vib (Bot) 32 0.290580D+00 -0.536734 -1.235877 Vib (Bot) 33 0.273781D+00 -0.562597 -1.295428 Vib (Bot) 34 0.270368D+00 -0.568044 -1.307970 Vib (Bot) 35 0.249714D+00 -0.602558 -1.387441 Vib (Bot) 36 0.237821D+00 -0.623749 -1.436235 Vib (V=0) 0.254015D+07 6.404859 14.747733 Vib (V=0) 1 0.449927D+01 0.653143 1.503916 Vib (V=0) 2 0.420796D+01 0.624071 1.436978 Vib (V=0) 3 0.365620D+01 0.563030 1.296424 Vib (V=0) 4 0.260531D+01 0.415859 0.957550 Vib (V=0) 5 0.214768D+01 0.331969 0.764387 Vib (V=0) 6 0.202671D+01 0.306791 0.706413 Vib (V=0) 7 0.193775D+01 0.287297 0.661526 Vib (V=0) 8 0.185966D+01 0.269433 0.620393 Vib (V=0) 9 0.180428D+01 0.256304 0.590162 Vib (V=0) 10 0.176962D+01 0.247880 0.570764 Vib (V=0) 11 0.165363D+01 0.218438 0.502971 Vib (V=0) 12 0.153439D+01 0.185935 0.428132 Vib (V=0) 13 0.151557D+01 0.180577 0.415794 Vib (V=0) 14 0.144040D+01 0.158483 0.364920 Vib (V=0) 15 0.138111D+01 0.140228 0.322887 Vib (V=0) 16 0.136414D+01 0.134859 0.310524 Vib (V=0) 17 0.131382D+01 0.118537 0.272941 Vib (V=0) 18 0.127951D+01 0.107045 0.246480 Vib (V=0) 19 0.125995D+01 0.100354 0.231073 Vib (V=0) 20 0.125210D+01 0.097640 0.224824 Vib (V=0) 21 0.124027D+01 0.093516 0.215329 Vib (V=0) 22 0.122398D+01 0.087774 0.202108 Vib (V=0) 23 0.121368D+01 0.084106 0.193661 Vib (V=0) 24 0.118357D+01 0.073193 0.168534 Vib (V=0) 25 0.116438D+01 0.066094 0.152186 Vib (V=0) 26 0.113959D+01 0.056751 0.130673 Vib (V=0) 27 0.112299D+01 0.050378 0.115999 Vib (V=0) 28 0.110099D+01 0.041785 0.096214 Vib (V=0) 29 0.109501D+01 0.039417 0.090761 Vib (V=0) 30 0.109031D+01 0.037548 0.086458 Vib (V=0) 31 0.108546D+01 0.035612 0.082000 Vib (V=0) 32 0.107830D+01 0.032742 0.075390 Vib (V=0) 33 0.107005D+01 0.029404 0.067704 Vib (V=0) 34 0.106842D+01 0.028741 0.066179 Vib (V=0) 35 0.105889D+01 0.024850 0.057220 Vib (V=0) 36 0.105368D+01 0.022708 0.052287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.224051D+09 8.350347 19.227385 Rotational 0.491776D+07 6.691767 15.408363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027398 0.000024282 -0.000011309 2 6 0.000019004 0.000021157 0.000023812 3 6 0.000010539 -0.000000102 -0.000006432 4 6 0.000008548 -0.000005655 -0.000005335 5 6 -0.000005900 0.000008245 0.000000315 6 6 0.000004665 0.000005311 0.000022683 7 6 -0.000004747 -0.000007492 -0.000004660 8 6 -0.000001100 0.000007922 0.000017707 9 6 -0.000000951 -0.000006498 0.000003447 10 6 0.000000320 0.000001267 -0.000007467 11 6 -0.000002763 -0.000000035 0.000001437 12 7 -0.000022709 0.000012441 0.000027294 13 7 -0.000021757 -0.000007755 0.000004442 14 7 0.000003683 -0.000030218 -0.000010966 15 8 -0.000005577 -0.000019035 -0.000020906 16 8 -0.000010935 -0.000001377 -0.000016109 17 8 -0.000009183 0.000007566 -0.000016913 18 8 0.000010057 0.000002765 -0.000011124 19 8 0.000011796 0.000004116 -0.000000567 20 8 0.000002913 -0.000001463 -0.000003335 21 8 -0.000004789 -0.000006276 -0.000005614 22 8 -0.000018335 0.000005328 -0.000003639 23 1 -0.000003640 0.000003282 0.000002537 24 1 0.000002809 0.000000859 0.000005669 25 1 0.000000467 -0.000000491 -0.000004525 26 1 -0.000002433 -0.000001581 -0.000002281 27 1 0.000002505 -0.000000869 0.000000549 28 1 0.000000861 -0.000003794 0.000001152 29 1 -0.000002562 -0.000000350 0.000005314 30 1 0.000001133 0.000003421 -0.000003223 31 1 0.000006406 -0.000005949 -0.000013753 32 1 0.000002046 0.000005614 -0.000004685 33 1 -0.000001677 0.000001841 0.000003184 34 1 0.000004708 0.000003727 0.000006529 35 1 0.000000059 -0.000004002 0.000005534 36 1 -0.000005617 -0.000002864 0.000003955 37 1 -0.000000826 0.000000422 0.000003238 38 1 0.000000655 -0.000007611 0.000012466 39 1 0.000004928 -0.000006149 0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030218 RMS 0.000009666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021131 RMS 0.000003831 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 --- 0.00013 0.00063 0.00089 0.00156 0.00170 Eigenvalues --- 0.00218 0.00389 0.00443 0.00481 0.00950 Eigenvalues --- 0.00963 0.01079 0.01527 0.01552 0.02251 Eigenvalues --- 0.02345 0.02451 0.02673 0.03095 0.03180 Eigenvalues --- 0.03486 0.03771 0.04078 0.04256 0.04805 Eigenvalues --- 0.04894 0.04999 0.05190 0.05319 0.05477 Eigenvalues --- 0.05705 0.05792 0.05942 0.05963 0.06216 Eigenvalues --- 0.06413 0.06603 0.06638 0.06899 0.07434 Eigenvalues --- 0.07669 0.08061 0.08130 0.08452 0.09152 Eigenvalues --- 0.10137 0.10467 0.10617 0.10698 0.11038 Eigenvalues --- 0.11199 0.11512 0.11950 0.12149 0.13029 Eigenvalues --- 0.13472 0.14024 0.15200 0.15403 0.16118 Eigenvalues --- 0.16348 0.16932 0.17276 0.17682 0.18427 Eigenvalues --- 0.19205 0.20097 0.20938 0.21041 0.22275 Eigenvalues --- 0.22684 0.22893 0.24182 0.24440 0.25328 Eigenvalues --- 0.25930 0.26238 0.26616 0.27039 0.27615 Eigenvalues --- 0.28639 0.29212 0.30000 0.30766 0.31830 Eigenvalues --- 0.32427 0.33173 0.33533 0.33865 0.34384 Eigenvalues --- 0.34475 0.34728 0.34972 0.37544 0.38824 Eigenvalues --- 0.39698 0.42233 0.44166 0.46043 0.46557 Eigenvalues --- 0.47246 0.47896 0.49228 0.49367 0.50483 Eigenvalues --- 0.51321 0.54952 0.54960 0.55429 0.55500 Eigenvalues --- 0.61389 Angle between quadratic step and forces= 74.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00530670 RMS(Int)= 0.00024005 Iteration 2 RMS(Cart)= 0.00018243 RMS(Int)= 0.00016513 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51392 -0.00002 0.00000 -0.00048 -0.00048 2.51345 R2 2.50930 0.00001 0.00000 0.00016 0.00016 2.50946 R3 2.52193 -0.00002 0.00000 0.00036 0.00036 2.52229 R4 2.91815 -0.00000 0.00000 -0.00009 -0.00009 2.91806 R5 2.66664 0.00002 0.00000 0.00013 0.00013 2.66676 R6 2.69003 -0.00001 0.00000 -0.00012 -0.00012 2.68990 R7 2.57125 -0.00001 0.00000 -0.00002 -0.00002 2.57123 R8 2.89332 0.00000 0.00000 -0.00002 -0.00002 2.89329 R9 2.66910 0.00001 0.00000 0.00004 0.00004 2.66914 R10 2.05597 0.00000 0.00000 -0.00000 -0.00000 2.05597 R11 2.06103 0.00000 0.00000 0.00002 0.00002 2.06105 R12 2.89009 -0.00000 0.00000 -0.00000 -0.00000 2.89009 R13 2.89033 -0.00000 0.00000 -0.00000 -0.00001 2.89033 R14 2.94982 -0.00000 0.00000 0.00007 0.00007 2.94989 R15 2.74416 0.00001 0.00000 -0.00010 -0.00010 2.74406 R16 2.90944 0.00001 0.00000 0.00010 0.00010 2.90954 R17 2.66606 -0.00001 0.00000 -0.00009 -0.00009 2.66598 R18 2.07151 0.00000 0.00000 0.00007 0.00007 2.07157 R19 2.91216 -0.00000 0.00000 -0.00006 -0.00006 2.91210 R20 2.68779 -0.00001 0.00000 -0.00008 -0.00008 2.68771 R21 2.05833 0.00000 0.00000 0.00002 0.00002 2.05835 R22 2.91848 0.00000 0.00000 0.00005 0.00005 2.91853 R23 2.67284 -0.00000 0.00000 -0.00001 -0.00001 2.67283 R24 2.89158 -0.00000 0.00000 -0.00004 -0.00004 2.89154 R25 2.67396 -0.00001 0.00000 -0.00001 -0.00001 2.67395 R26 2.05968 0.00000 0.00000 0.00001 0.00001 2.05969 R27 2.87047 0.00000 0.00000 0.00001 0.00001 2.87048 R28 2.06743 0.00000 0.00000 -0.00004 -0.00004 2.06739 R29 2.76681 -0.00000 0.00000 -0.00016 -0.00015 2.76666 R30 2.64519 0.00000 0.00000 0.00000 0.00000 2.64519 R31 2.05833 0.00000 0.00000 -0.00000 -0.00000 2.05833 R32 2.53141 -0.00001 0.00000 0.00001 0.00001 2.53142 R33 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09339 R34 1.90043 0.00000 0.00000 -0.00011 -0.00011 1.90033 R35 1.90382 0.00000 0.00000 -0.00007 -0.00007 1.90375 R36 1.89428 0.00000 0.00000 0.00006 0.00006 1.89433 R37 1.89384 0.00000 0.00000 -0.00001 -0.00001 1.89383 R38 1.84240 -0.00001 0.00000 -0.00005 -0.00005 1.84235 R39 1.80914 0.00000 0.00000 0.00001 0.00001 1.80914 R40 1.80656 -0.00000 0.00000 -0.00001 -0.00001 1.80655 R41 1.80692 0.00000 0.00000 0.00000 0.00000 1.80692 R42 1.80847 0.00000 0.00000 -0.00000 -0.00000 1.80847 A1 2.10522 0.00000 0.00000 -0.00016 -0.00016 2.10506 A2 2.08557 0.00000 0.00000 0.00035 0.00034 2.08591 A3 2.09004 -0.00001 0.00000 -0.00060 -0.00061 2.08943 A4 1.94131 -0.00000 0.00000 -0.00005 -0.00005 1.94126 A5 1.94389 0.00000 0.00000 -0.00001 -0.00001 1.94388 A6 1.90322 -0.00000 0.00000 0.00007 0.00007 1.90329 A7 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A8 1.89217 0.00000 0.00000 -0.00008 -0.00008 1.89209 A9 1.86830 0.00000 0.00000 0.00008 0.00008 1.86838 A10 1.97862 -0.00000 0.00000 -0.00011 -0.00011 1.97851 A11 1.91347 0.00000 0.00000 0.00001 0.00001 1.91347 A12 1.86588 -0.00000 0.00000 0.00004 0.00004 1.86592 A13 1.93867 -0.00000 0.00000 -0.00001 -0.00001 1.93866 A14 1.86976 0.00000 0.00000 0.00011 0.00011 1.86987 A15 1.89376 -0.00000 0.00000 -0.00003 -0.00003 1.89372 A16 1.88599 -0.00000 0.00000 -0.00010 -0.00010 1.88590 A17 1.89633 0.00000 0.00000 -0.00003 -0.00003 1.89630 A18 1.92540 0.00000 0.00000 0.00010 0.00010 1.92550 A19 1.93937 -0.00000 0.00000 0.00006 0.00006 1.93942 A20 1.89783 0.00000 0.00000 0.00036 0.00036 1.89819 A21 1.91880 -0.00000 0.00000 -0.00038 -0.00038 1.91842 A22 1.88525 0.00000 0.00000 0.00000 0.00000 1.88525 A23 1.89674 -0.00000 0.00000 0.00005 0.00005 1.89680 A24 1.90650 0.00000 0.00000 -0.00018 -0.00018 1.90632 A25 1.97616 -0.00000 0.00000 -0.00005 -0.00005 1.97612 A26 1.90460 0.00000 0.00000 0.00027 0.00027 1.90487 A27 1.89375 -0.00000 0.00000 -0.00010 -0.00010 1.89365 A28 1.93056 -0.00000 0.00000 0.00010 0.00010 1.93066 A29 1.95137 0.00000 0.00000 -0.00007 -0.00007 1.95131 A30 1.90905 -0.00000 0.00000 0.00002 0.00002 1.90907 A31 1.88460 0.00000 0.00000 -0.00007 -0.00007 1.88453 A32 1.92510 -0.00000 0.00000 0.00001 0.00001 1.92511 A33 1.86197 -0.00000 0.00000 -0.00000 -0.00000 1.86197 A34 1.94796 -0.00000 0.00000 -0.00003 -0.00003 1.94793 A35 1.91335 0.00000 0.00000 0.00006 0.00006 1.91342 A36 1.83887 0.00000 0.00000 0.00003 0.00003 1.83890 A37 1.82852 -0.00000 0.00000 -0.00005 -0.00005 1.82848 A38 1.96891 0.00000 0.00000 0.00028 0.00028 1.96918 A39 1.96834 -0.00000 0.00000 -0.00029 -0.00029 1.96805 A40 1.93456 -0.00000 0.00000 -0.00008 -0.00008 1.93449 A41 1.88569 0.00000 0.00000 0.00007 0.00007 1.88577 A42 1.92656 -0.00000 0.00000 -0.00008 -0.00008 1.92648 A43 1.92465 -0.00000 0.00000 0.00012 0.00012 1.92477 A44 1.92310 0.00000 0.00000 -0.00002 -0.00002 1.92308 A45 1.86780 0.00000 0.00000 -0.00001 -0.00001 1.86779 A46 1.89351 0.00000 0.00000 -0.00001 -0.00001 1.89350 A47 1.93718 -0.00000 0.00000 -0.00004 -0.00005 1.93714 A48 1.91625 -0.00000 0.00000 0.00009 0.00009 1.91635 A49 1.96103 -0.00000 0.00000 0.00005 0.00005 1.96108 A50 1.90851 -0.00000 0.00000 -0.00020 -0.00020 1.90831 A51 1.84683 0.00000 0.00000 0.00012 0.00012 1.84695 A52 1.89137 0.00000 0.00000 -0.00006 -0.00005 1.89132 A53 1.91658 -0.00000 0.00000 0.00025 0.00025 1.91683 A54 1.91613 -0.00000 0.00000 0.00005 0.00005 1.91618 A55 1.88398 -0.00000 0.00000 -0.00026 -0.00026 1.88372 A56 1.89062 -0.00000 0.00000 0.00001 0.00001 1.89064 A57 1.96339 0.00000 0.00000 -0.00001 -0.00001 1.96338 A58 1.82117 -0.00000 0.00000 0.00005 0.00005 1.82122 A59 1.95098 0.00000 0.00000 0.00007 0.00007 1.95105 A60 1.81812 0.00000 0.00000 0.00003 0.00003 1.81815 A61 2.03224 -0.00000 0.00000 -0.00004 -0.00004 2.03220 A62 1.83600 -0.00000 0.00000 -0.00004 -0.00004 1.83596 A63 1.98523 -0.00000 0.00000 -0.00005 -0.00005 1.98518 A64 2.16811 0.00000 0.00000 0.00058 0.00057 2.16869 A65 2.05284 0.00000 0.00000 0.00161 0.00159 2.05443 A66 2.01733 -0.00000 0.00000 0.00081 0.00079 2.01812 A67 2.10919 -0.00001 0.00000 0.00018 0.00019 2.10938 A68 2.06090 -0.00000 0.00000 -0.00017 -0.00017 2.06073 A69 2.01752 0.00001 0.00000 -0.00018 -0.00018 2.01734 A70 2.11114 0.00000 0.00000 -0.00076 -0.00230 2.10884 A71 2.11584 -0.00000 0.00000 -0.00038 -0.00192 2.11392 A72 2.05605 0.00000 0.00000 -0.00059 -0.00214 2.05390 A73 1.95227 -0.00000 0.00000 0.00009 0.00009 1.95236 A74 1.97503 0.00000 0.00000 -0.00004 -0.00004 1.97499 A75 1.77759 0.00000 0.00000 0.00006 0.00006 1.77765 A76 1.90409 -0.00000 0.00000 0.00004 0.00004 1.90413 A77 1.94803 -0.00000 0.00000 -0.00000 -0.00000 1.94802 A78 1.90521 -0.00000 0.00000 -0.00006 -0.00006 1.90515 A79 1.89014 0.00001 0.00000 0.00003 0.00003 1.89016 D1 -0.24458 0.00000 0.00000 0.00155 0.00155 -0.24303 D2 -3.05399 -0.00000 0.00000 -0.00939 -0.00939 -3.06338 D3 2.97095 0.00000 0.00000 0.00797 0.00798 2.97892 D4 0.16154 -0.00001 0.00000 -0.00297 -0.00297 0.15857 D5 0.34531 -0.00000 0.00000 -0.00190 -0.00190 0.34341 D6 3.01123 -0.00000 0.00000 -0.00235 -0.00235 3.00888 D7 -2.87040 -0.00000 0.00000 -0.00830 -0.00830 -2.87870 D8 -0.20448 0.00000 0.00000 -0.00875 -0.00875 -0.21323 D9 3.14117 0.00001 0.00000 0.04440 0.04432 -3.09770 D10 -0.02024 -0.00001 0.00000 -0.06124 -0.06116 -0.08141 D11 0.07286 0.00000 0.00000 0.05074 0.05066 0.12352 D12 -3.08855 -0.00001 0.00000 -0.05490 -0.05482 3.13981 D13 -1.10304 0.00000 0.00000 0.00007 0.00007 -1.10297 D14 2.96945 0.00000 0.00000 0.00005 0.00005 2.96949 D15 0.81850 0.00000 0.00000 0.00006 0.00006 0.81856 D16 1.03627 -0.00000 0.00000 0.00002 0.00002 1.03629 D17 -1.17443 -0.00000 0.00000 0.00000 0.00000 -1.17443 D18 2.95781 -0.00000 0.00000 0.00001 0.00001 2.95782 D19 3.09427 -0.00000 0.00000 0.00016 0.00016 3.09443 D20 0.88357 0.00000 0.00000 0.00014 0.00014 0.88371 D21 -1.26737 0.00000 0.00000 0.00014 0.00014 -1.26723 D22 1.10683 0.00000 0.00000 -0.00002 -0.00002 1.10681 D23 -1.05033 0.00000 0.00000 0.00003 0.00003 -1.05031 D24 -3.08391 -0.00000 0.00000 -0.00002 -0.00002 -3.08393 D25 -1.11842 0.00000 0.00000 -0.00007 -0.00007 -1.11848 D26 1.03723 -0.00000 0.00000 -0.00014 -0.00014 1.03709 D27 3.08583 0.00000 0.00000 -0.00020 -0.00020 3.08563 D28 -0.49502 -0.00001 0.00000 -0.00034 -0.00034 -0.49537 D29 -2.61112 -0.00000 0.00000 -0.00027 -0.00027 -2.61139 D30 1.61000 -0.00000 0.00000 -0.00027 -0.00027 1.60973 D31 0.86624 -0.00000 0.00000 -0.00036 -0.00036 0.86588 D32 2.88411 -0.00000 0.00000 -0.00040 -0.00040 2.88371 D33 -1.27648 -0.00000 0.00000 -0.00070 -0.00070 -1.27717 D34 -1.31116 0.00000 0.00000 -0.00027 -0.00027 -1.31143 D35 0.70672 -0.00000 0.00000 -0.00031 -0.00031 0.70640 D36 2.82932 -0.00000 0.00000 -0.00061 -0.00061 2.82871 D37 2.92254 0.00000 0.00000 -0.00026 -0.00026 2.92228 D38 -1.34278 -0.00000 0.00000 -0.00030 -0.00030 -1.34307 D39 0.77983 -0.00000 0.00000 -0.00060 -0.00060 0.77923 D40 -1.53321 -0.00001 0.00000 -0.00171 -0.00171 -1.53492 D41 0.63051 -0.00001 0.00000 -0.00179 -0.00179 0.62872 D42 2.69593 -0.00001 0.00000 -0.00177 -0.00177 2.69416 D43 1.07938 -0.00000 0.00000 -0.00004 -0.00004 1.07934 D44 -3.05343 -0.00000 0.00000 -0.00006 -0.00006 -3.05349 D45 -0.99023 -0.00000 0.00000 -0.00026 -0.00026 -0.99049 D46 -1.02662 0.00000 0.00000 -0.00003 -0.00003 -1.02665 D47 1.12375 0.00000 0.00000 -0.00006 -0.00006 1.12370 D48 -3.09623 0.00000 0.00000 -0.00025 -0.00025 -3.09649 D49 -3.13119 0.00000 0.00000 0.00040 0.00040 -3.13079 D50 -0.98081 0.00000 0.00000 0.00037 0.00037 -0.98044 D51 1.08239 0.00000 0.00000 0.00018 0.00018 1.08256 D52 -1.07705 -0.00000 0.00000 -0.00021 -0.00021 -1.07726 D53 3.04344 0.00000 0.00000 -0.00024 -0.00024 3.04320 D54 1.00773 0.00000 0.00000 -0.00041 -0.00041 1.00732 D55 1.00186 0.00000 0.00000 -0.00027 -0.00027 1.00159 D56 -1.16083 0.00000 0.00000 -0.00030 -0.00030 -1.16113 D57 3.08664 0.00000 0.00000 -0.00047 -0.00047 3.08617 D58 3.11606 -0.00000 0.00000 -0.00047 -0.00047 3.11558 D59 0.95336 -0.00000 0.00000 -0.00050 -0.00050 0.95286 D60 -1.08235 -0.00000 0.00000 -0.00067 -0.00067 -1.08302 D61 1.06773 0.00000 0.00000 0.00003 0.00003 1.06776 D62 -3.05636 0.00000 0.00000 0.00013 0.00013 -3.05623 D63 -0.84075 -0.00000 0.00000 -0.00000 -0.00000 -0.84075 D64 -1.00498 0.00000 0.00000 0.00014 0.00014 -1.00485 D65 1.15411 0.00000 0.00000 0.00024 0.00024 1.15435 D66 -2.91346 -0.00000 0.00000 0.00010 0.00010 -2.91336 D67 -3.10682 0.00000 0.00000 -0.00010 -0.00010 -3.10692 D68 -0.94772 0.00000 0.00000 -0.00000 -0.00000 -0.94772 D69 1.26789 -0.00000 0.00000 -0.00014 -0.00014 1.26776 D70 -2.76679 -0.00000 0.00000 0.00109 0.00109 -2.76570 D71 0.83932 0.00000 0.00000 0.00153 0.00153 0.84085 D72 -0.70141 0.00000 0.00000 0.00124 0.00124 -0.70017 D73 2.90470 0.00000 0.00000 0.00168 0.00168 2.90639 D74 1.42535 -0.00000 0.00000 0.00130 0.00130 1.42666 D75 -1.25172 -0.00000 0.00000 0.00175 0.00175 -1.24998 D76 -1.11766 -0.00000 0.00000 0.00010 0.00010 -1.11757 D77 0.98331 -0.00000 0.00000 0.00004 0.00004 0.98335 D78 3.04172 -0.00000 0.00000 0.00001 0.00001 3.04173 D79 3.06420 -0.00000 0.00000 0.00006 0.00006 3.06426 D80 -1.11800 0.00000 0.00000 0.00000 0.00000 -1.11800 D81 0.94040 0.00000 0.00000 -0.00003 -0.00003 0.94037 D82 0.95315 0.00000 0.00000 0.00003 0.00003 0.95319 D83 3.05413 0.00000 0.00000 -0.00003 -0.00003 3.05411 D84 -1.17065 0.00000 0.00000 -0.00006 -0.00006 -1.17070 D85 2.95983 0.00000 0.00000 0.00208 0.00208 2.96191 D86 -1.22858 0.00000 0.00000 0.00209 0.00209 -1.22649 D87 0.88859 0.00000 0.00000 0.00232 0.00232 0.89091 D88 -3.13336 0.00000 0.00000 -0.00006 -0.00006 -3.13341 D89 1.08060 0.00000 0.00000 -0.00009 -0.00009 1.08052 D90 -1.06683 0.00000 0.00000 0.00014 0.00014 -1.06668 D91 1.00942 -0.00000 0.00000 0.00001 0.00001 1.00943 D92 -1.05980 -0.00000 0.00000 -0.00002 -0.00002 -1.05983 D93 3.07595 0.00000 0.00000 0.00021 0.00021 3.07616 D94 -1.01904 -0.00000 0.00000 0.00004 0.00004 -1.01900 D95 -3.08826 -0.00000 0.00000 0.00001 0.00001 -3.08825 D96 1.04749 0.00000 0.00000 0.00024 0.00024 1.04773 D97 -1.02580 0.00000 0.00000 -0.00001 -0.00001 -1.02581 D98 1.10182 0.00000 0.00000 0.00002 0.00002 1.10185 D99 -3.11215 0.00000 0.00000 -0.00000 -0.00000 -3.11215 D100 3.11529 0.00000 0.00000 -0.00002 -0.00002 3.11527 D101 -1.05730 -0.00000 0.00000 0.00012 0.00012 -1.05718 D102 0.97958 0.00000 0.00000 0.00010 0.00010 0.97968 D103 -1.07539 -0.00000 0.00000 -0.00006 -0.00006 -1.07545 D104 1.03521 -0.00000 0.00000 0.00009 0.00009 1.03529 D105 3.07208 -0.00000 0.00000 0.00007 0.00007 3.07215 D106 1.07240 0.00000 0.00000 0.00008 0.00008 1.07248 D107 -3.10018 -0.00000 0.00000 0.00022 0.00022 -3.09996 D108 -1.06331 -0.00000 0.00000 0.00021 0.00021 -1.06310 D109 3.05268 -0.00000 0.00000 -0.00797 -0.00797 3.04471 D110 0.92345 -0.00000 0.00000 -0.00811 -0.00811 0.91534 D111 -1.14401 -0.00000 0.00000 -0.00803 -0.00803 -1.15204 D112 1.10592 0.00000 0.00000 0.00027 0.00027 1.10618 D113 -3.02889 -0.00000 0.00000 0.00024 0.00024 -3.02865 D114 -0.98371 0.00000 0.00000 0.00028 0.00028 -0.98343 D115 -0.98149 0.00000 0.00000 0.00015 0.00015 -0.98134 D116 1.16689 -0.00000 0.00000 0.00012 0.00012 1.16701 D117 -3.07111 0.00000 0.00000 0.00016 0.00016 -3.07095 D118 -3.03955 0.00000 0.00000 0.00011 0.00011 -3.03944 D119 -0.89117 -0.00000 0.00000 0.00008 0.00008 -0.89109 D120 1.15401 0.00000 0.00000 0.00012 0.00012 1.15413 D121 -1.05783 -0.00000 0.00000 0.00000 0.00000 -1.05783 D122 1.05893 -0.00000 0.00000 0.00003 0.00003 1.05896 D123 -3.13245 -0.00000 0.00000 0.00006 0.00006 -3.13239 D124 -0.84952 0.00000 0.00000 0.00039 0.00039 -0.84913 D125 -2.90358 0.00000 0.00000 0.00060 0.00060 -2.90299 D126 1.21228 0.00000 0.00000 0.00040 0.00040 1.21268 D127 -2.97319 0.00000 0.00000 0.00040 0.00040 -2.97279 D128 1.25594 0.00000 0.00000 0.00060 0.00060 1.25654 D129 -0.91139 0.00000 0.00000 0.00041 0.00041 -0.91098 D130 1.22840 0.00000 0.00000 0.00055 0.00055 1.22894 D131 -0.82566 0.00000 0.00000 0.00075 0.00075 -0.82491 D132 -2.99299 0.00000 0.00000 0.00056 0.00056 -2.99243 D133 0.51014 -0.00000 0.00000 -0.00069 -0.00069 0.50945 D134 -2.95756 0.00001 0.00000 0.01019 0.01019 -2.94738 D135 2.58492 -0.00000 0.00000 -0.00057 -0.00057 2.58435 D136 -0.88279 0.00001 0.00000 0.01031 0.01031 -0.87247 D137 -1.56782 -0.00000 0.00000 -0.00073 -0.00073 -1.56855 D138 1.24766 0.00001 0.00000 0.01015 0.01015 1.25781 D139 -2.33525 0.00000 0.00000 0.00220 0.00220 -2.33305 D140 1.88929 -0.00000 0.00000 0.00228 0.00228 1.89157 D141 -0.19566 -0.00000 0.00000 0.00244 0.00244 -0.19322 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.053384 0.001800 NO RMS Displacement 0.005309 0.001200 NO Predicted change in Energy=-9.179856D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3301 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3279 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3347 -DE/DX = 0.0 ! ! R4 R(2,11) 1.5442 -DE/DX = 0.0 ! ! R5 R(2,15) 1.4112 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4234 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3606 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,22) 1.4125 -DE/DX = 0.0 ! ! R10 R(3,23) 1.088 -DE/DX = 0.0 ! ! R11 R(3,24) 1.0907 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5294 -DE/DX = 0.0 ! ! R13 R(4,9) 1.5295 -DE/DX = 0.0 ! ! R14 R(4,11) 1.561 -DE/DX = 0.0 ! ! R15 R(4,13) 1.4521 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R17 R(5,18) 1.4108 -DE/DX = 0.0 ! ! R18 R(5,25) 1.0962 -DE/DX = 0.0 ! ! R19 R(6,7) 1.541 -DE/DX = 0.0 ! ! R20 R(6,15) 1.4223 -DE/DX = 0.0 ! ! R21 R(6,26) 1.0892 -DE/DX = 0.0 ! ! R22 R(7,8) 1.5444 -DE/DX = 0.0 ! ! R23 R(7,19) 1.4144 -DE/DX = 0.0 ! ! R24 R(8,9) 1.5301 -DE/DX = 0.0 ! ! R25 R(8,16) 1.415 -DE/DX = 0.0 ! ! R26 R(8,27) 1.0899 -DE/DX = 0.0 ! ! R27 R(9,10) 1.519 -DE/DX = 0.0 ! ! R28 R(9,28) 1.094 -DE/DX = 0.0 ! ! R29 R(10,12) 1.4641 -DE/DX = 0.0 ! ! R30 R(10,20) 1.3998 -DE/DX = 0.0 ! ! R31 R(10,29) 1.0892 -DE/DX = 0.0 ! ! R32 R(11,21) 1.3396 -DE/DX = 0.0 ! ! R33 R(11,30) 1.1078 -DE/DX = 0.0 ! ! R34 R(12,31) 1.0056 -DE/DX = 0.0 ! ! R35 R(13,32) 1.0074 -DE/DX = 0.0 ! ! R36 R(14,33) 1.0024 -DE/DX = 0.0 ! ! R37 R(14,34) 1.0022 -DE/DX = 0.0 ! ! R38 R(17,39) 0.9749 -DE/DX = 0.0 ! ! R39 R(18,35) 0.9574 -DE/DX = 0.0 ! ! R40 R(19,36) 0.956 -DE/DX = 0.0 ! ! R41 R(20,37) 0.9562 -DE/DX = 0.0 ! ! R42 R(22,38) 0.957 -DE/DX = 0.0 ! ! A1 A(12,1,13) 120.6109 -DE/DX = 0.0 ! ! A2 A(12,1,14) 119.5138 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.7157 -DE/DX = 0.0 ! ! A4 A(11,2,15) 111.2261 -DE/DX = 0.0 ! ! A5 A(11,2,16) 111.3764 -DE/DX = 0.0 ! ! A6 A(11,2,17) 109.0505 -DE/DX = 0.0 ! ! A7 A(15,2,16) 109.5928 -DE/DX = 0.0 ! ! A8 A(15,2,17) 108.4087 -DE/DX = 0.0 ! ! A9 A(16,2,17) 107.0502 -DE/DX = 0.0 ! ! A10 A(7,3,22) 113.3605 -DE/DX = 0.0 ! ! A11 A(7,3,23) 109.634 -DE/DX = 0.0 ! ! A12 A(7,3,24) 106.9091 -DE/DX = 0.0 ! ! A13 A(22,3,23) 111.0769 -DE/DX = 0.0 ! ! A14 A(22,3,24) 107.1355 -DE/DX = 0.0 ! ! A15 A(23,3,24) 108.5023 -DE/DX = 0.0 ! ! A16 A(5,4,9) 108.0538 -DE/DX = 0.0 ! ! A17 A(5,4,11) 108.65 -DE/DX = 0.0 ! ! A18 A(5,4,13) 110.3228 -DE/DX = 0.0 ! ! A19 A(9,4,11) 111.1209 -DE/DX = 0.0 ! ! A20 A(9,4,13) 108.7582 -DE/DX = 0.0 ! ! A21 A(11,4,13) 109.9175 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0167 -DE/DX = 0.0 ! ! A23 A(4,5,18) 108.6784 -DE/DX = 0.0 ! ! A24 A(4,5,25) 109.224 -DE/DX = 0.0 ! ! A25 A(6,5,18) 113.2232 -DE/DX = 0.0 ! ! A26 A(6,5,25) 109.1411 -DE/DX = 0.0 ! ! A27 A(18,5,25) 108.498 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.6187 -DE/DX = 0.0 ! ! A29 A(5,6,15) 111.8017 -DE/DX = 0.0 ! ! A30 A(5,6,26) 109.3817 -DE/DX = 0.0 ! ! A31 A(7,6,15) 107.9757 -DE/DX = 0.0 ! ! A32 A(7,6,26) 110.3006 -DE/DX = 0.0 ! ! A33 A(15,6,26) 106.6831 -DE/DX = 0.0 ! ! A34 A(3,7,6) 111.6081 -DE/DX = 0.0 ! ! A35 A(3,7,8) 109.6307 -DE/DX = 0.0 ! ! A36 A(3,7,19) 105.3615 -DE/DX = 0.0 ! ! A37 A(6,7,8) 104.7639 -DE/DX = 0.0 ! ! A38 A(6,7,19) 112.8259 -DE/DX = 0.0 ! ! A39 A(8,7,19) 112.7609 -DE/DX = 0.0 ! ! A40 A(7,8,9) 110.8381 -DE/DX = 0.0 ! ! A41 A(7,8,16) 108.0465 -DE/DX = 0.0 ! ! A42 A(7,8,27) 110.3792 -DE/DX = 0.0 ! ! A43 A(9,8,16) 110.281 -DE/DX = 0.0 ! ! A44 A(9,8,27) 110.1842 -DE/DX = 0.0 ! ! A45 A(16,8,27) 107.0164 -DE/DX = 0.0 ! ! A46 A(4,9,8) 108.4895 -DE/DX = 0.0 ! ! A47 A(4,9,10) 110.9899 -DE/DX = 0.0 ! ! A48 A(4,9,28) 109.7985 -DE/DX = 0.0 ! ! A49 A(8,9,10) 112.3616 -DE/DX = 0.0 ! ! A50 A(8,9,28) 109.338 -DE/DX = 0.0 ! ! A51 A(10,9,28) 105.8224 -DE/DX = 0.0 ! ! A52 A(9,10,12) 108.3645 -DE/DX = 0.0 ! ! A53 A(9,10,20) 109.8265 -DE/DX = 0.0 ! ! A54 A(9,10,29) 109.7889 -DE/DX = 0.0 ! ! A55 A(12,10,20) 107.9292 -DE/DX = 0.0 ! ! A56 A(12,10,29) 108.3255 -DE/DX = 0.0 ! ! A57 A(20,10,29) 112.4935 -DE/DX = 0.0 ! ! A58 A(2,11,4) 104.3484 -DE/DX = 0.0 ! ! A59 A(2,11,21) 111.787 -DE/DX = 0.0 ! ! A60 A(2,11,30) 104.1721 -DE/DX = 0.0 ! ! A61 A(4,11,21) 116.4364 -DE/DX = 0.0 ! ! A62 A(4,11,30) 105.1925 -DE/DX = 0.0 ! ! A63 A(21,11,30) 113.7424 -DE/DX = 0.0 ! ! A64 A(1,12,10) 124.2565 -DE/DX = 0.0 ! ! A65 A(1,12,31) 117.7102 -DE/DX = 0.0 ! ! A66 A(10,12,31) 115.6296 -DE/DX = 0.0 ! ! A67 A(1,13,4) 120.8585 -DE/DX = 0.0 ! ! A68 A(1,13,32) 118.071 -DE/DX = 0.0 ! ! A69 A(4,13,32) 115.5848 -DE/DX = 0.0 ! ! A70 A(1,14,33) 120.8276 -DE/DX = 0.0 ! ! A71 A(1,14,34) 121.1188 -DE/DX = 0.0 ! ! A72 A(33,14,34) 117.68 -DE/DX = 0.0 ! ! A73 A(2,15,6) 111.8618 -DE/DX = 0.0 ! ! A74 A(2,16,8) 113.1585 -DE/DX = 0.0 ! ! A75 A(2,17,39) 101.852 -DE/DX = 0.0 ! ! A76 A(5,18,35) 109.0986 -DE/DX = 0.0 ! ! A77 A(7,19,36) 111.6135 -DE/DX = 0.0 ! ! A78 A(10,20,37) 109.1573 -DE/DX = 0.0 ! ! A79 A(3,22,38) 108.2983 -DE/DX = 0.0 ! ! D1 D(13,1,12,10) -13.9244 -DE/DX = 0.0 ! ! D2 D(13,1,12,31) -175.5187 -DE/DX = 0.0 ! ! D3 D(14,1,12,10) 170.6796 -DE/DX = 0.0 ! ! D4 D(14,1,12,31) 9.0854 -DE/DX = 0.0 ! ! D5 D(12,1,13,4) 19.676 -DE/DX = 0.0 ! ! D6 D(12,1,13,32) 172.3961 -DE/DX = 0.0 ! ! D7 D(14,1,13,4) -164.9374 -DE/DX = 0.0 ! ! D8 D(14,1,13,32) -12.2173 -DE/DX = 0.0 ! ! D9 D(12,1,14,33) -177.485 -DE/DX = 0.0 ! ! D10 D(12,1,14,34) -4.6643 -DE/DX = 0.0 ! ! D11 D(13,1,14,33) 7.0774 -DE/DX = 0.0 ! ! D12 D(13,1,14,34) 179.8981 -DE/DX = 0.0 ! ! D13 D(15,2,11,4) -63.1957 -DE/DX = 0.0 ! ! D14 D(15,2,11,21) 170.1395 -DE/DX = 0.0 ! ! D15 D(15,2,11,30) 46.8998 -DE/DX = 0.0 ! ! D16 D(16,2,11,4) 59.375 -DE/DX = 0.0 ! ! D17 D(16,2,11,21) -67.2897 -DE/DX = 0.0 ! ! D18 D(16,2,11,30) 169.4705 -DE/DX = 0.0 ! ! D19 D(17,2,11,4) 177.2976 -DE/DX = 0.0 ! ! D20 D(17,2,11,21) 50.6328 -DE/DX = 0.0 ! ! D21 D(17,2,11,30) -72.607 -DE/DX = 0.0 ! ! D22 D(11,2,15,6) 63.4155 -DE/DX = 0.0 ! ! D23 D(16,2,15,6) -60.1781 -DE/DX = 0.0 ! ! D24 D(17,2,15,6) -176.6962 -DE/DX = 0.0 ! ! D25 D(11,2,16,8) -64.0842 -DE/DX = 0.0 ! ! D26 D(15,2,16,8) 59.4211 -DE/DX = 0.0 ! ! D27 D(17,2,16,8) 176.7937 -DE/DX = 0.0 ! ! D28 D(11,2,17,39) -28.3825 -DE/DX = 0.0 ! ! D29 D(15,2,17,39) -149.6218 -DE/DX = 0.0 ! ! D30 D(16,2,17,39) 92.231 -DE/DX = 0.0 ! ! D31 D(22,3,7,6) 49.6112 -DE/DX = 0.0 ! ! D32 D(22,3,7,8) 165.2244 -DE/DX = 0.0 ! ! D33 D(22,3,7,19) -73.1767 -DE/DX = 0.0 ! ! D34 D(23,3,7,6) -75.1393 -DE/DX = 0.0 ! ! D35 D(23,3,7,8) 40.474 -DE/DX = 0.0 ! ! D36 D(23,3,7,19) 162.0729 -DE/DX = 0.0 ! ! D37 D(24,3,7,6) 167.4343 -DE/DX = 0.0 ! ! D38 D(24,3,7,8) -76.9524 -DE/DX = 0.0 ! ! D39 D(24,3,7,19) 44.6465 -DE/DX = 0.0 ! ! D40 D(7,3,22,38) -87.9443 -DE/DX = 0.0 ! ! D41 D(23,3,22,38) 36.023 -DE/DX = 0.0 ! ! D42 D(24,3,22,38) 154.3642 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 61.8418 -DE/DX = 0.0 ! ! D44 D(9,4,5,18) -174.9523 -DE/DX = 0.0 ! ! D45 D(9,4,5,25) -56.7508 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) -58.8229 -DE/DX = 0.0 ! ! D47 D(11,4,5,18) 64.383 -DE/DX = 0.0 ! ! D48 D(11,4,5,25) -177.4155 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -179.3812 -DE/DX = 0.0 ! ! D50 D(13,4,5,18) -56.1752 -DE/DX = 0.0 ! ! D51 D(13,4,5,25) 62.0262 -DE/DX = 0.0 ! ! D52 D(5,4,9,8) -61.7226 -DE/DX = 0.0 ! ! D53 D(5,4,9,10) 174.3625 -DE/DX = 0.0 ! ! D54 D(5,4,9,28) 57.7152 -DE/DX = 0.0 ! ! D55 D(11,4,9,8) 57.387 -DE/DX = 0.0 ! ! D56 D(11,4,9,10) -66.528 -DE/DX = 0.0 ! ! D57 D(11,4,9,28) 176.8247 -DE/DX = 0.0 ! ! D58 D(13,4,9,8) 178.5097 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 54.5948 -DE/DX = 0.0 ! ! D60 D(13,4,9,28) -62.0525 -DE/DX = 0.0 ! ! D61 D(5,4,11,2) 61.1784 -DE/DX = 0.0 ! ! D62 D(5,4,11,21) -175.1089 -DE/DX = 0.0 ! ! D63 D(5,4,11,30) -48.1713 -DE/DX = 0.0 ! ! D64 D(9,4,11,2) -57.5734 -DE/DX = 0.0 ! ! D65 D(9,4,11,21) 66.1393 -DE/DX = 0.0 ! ! D66 D(9,4,11,30) -166.9231 -DE/DX = 0.0 ! ! D67 D(13,4,11,2) -178.0132 -DE/DX = 0.0 ! ! D68 D(13,4,11,21) -54.3004 -DE/DX = 0.0 ! ! D69 D(13,4,11,30) 72.6371 -DE/DX = 0.0 ! ! D70 D(5,4,13,1) -158.4631 -DE/DX = 0.0 ! ! D71 D(5,4,13,32) 48.1772 -DE/DX = 0.0 ! ! D72 D(9,4,13,1) -40.1166 -DE/DX = 0.0 ! ! D73 D(9,4,13,32) 166.5236 -DE/DX = 0.0 ! ! D74 D(11,4,13,1) 81.7414 -DE/DX = 0.0 ! ! D75 D(11,4,13,32) -71.6184 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) -64.0319 -DE/DX = 0.0 ! ! D77 D(4,5,6,15) 56.3419 -DE/DX = 0.0 ! ! D78 D(4,5,6,26) 174.2781 -DE/DX = 0.0 ! ! D79 D(18,5,6,7) 175.5694 -DE/DX = 0.0 ! ! D80 D(18,5,6,15) -64.0569 -DE/DX = 0.0 ! ! D81 D(18,5,6,26) 53.8794 -DE/DX = 0.0 ! ! D82 D(25,5,6,7) 54.6136 -DE/DX = 0.0 ! ! D83 D(25,5,6,15) 174.9873 -DE/DX = 0.0 ! ! D84 D(25,5,6,26) -67.0764 -DE/DX = 0.0 ! ! D85 D(4,5,18,35) 169.7052 -DE/DX = 0.0 ! ! D86 D(6,5,18,35) -70.2729 -DE/DX = 0.0 ! ! D87 D(25,5,18,35) 51.0457 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -179.5314 -DE/DX = 0.0 ! ! D89 D(5,6,7,8) 61.909 -DE/DX = 0.0 ! ! D90 D(5,6,7,19) -61.1165 -DE/DX = 0.0 ! ! D91 D(15,6,7,3) 57.8359 -DE/DX = 0.0 ! ! D92 D(15,6,7,8) -60.7237 -DE/DX = 0.0 ! ! D93 D(15,6,7,19) 176.2508 -DE/DX = 0.0 ! ! D94 D(26,6,7,3) -58.3842 -DE/DX = 0.0 ! ! D95 D(26,6,7,8) -176.9438 -DE/DX = 0.0 ! ! D96 D(26,6,7,19) 60.0307 -DE/DX = 0.0 ! ! D97 D(5,6,15,2) -58.7744 -DE/DX = 0.0 ! ! D98 D(7,6,15,2) 63.1312 -DE/DX = 0.0 ! ! D99 D(26,6,15,2) -178.313 -DE/DX = 0.0 ! ! D100 D(3,7,8,9) 178.4917 -DE/DX = 0.0 ! ! D101 D(3,7,8,16) -60.5717 -DE/DX = 0.0 ! ! D102 D(3,7,8,27) 56.1318 -DE/DX = 0.0 ! ! D103 D(6,7,8,9) -61.6187 -DE/DX = 0.0 ! ! D104 D(6,7,8,16) 59.3179 -DE/DX = 0.0 ! ! D105 D(6,7,8,27) 176.0214 -DE/DX = 0.0 ! ! D106 D(19,7,8,9) 61.4487 -DE/DX = 0.0 ! ! D107 D(19,7,8,16) -177.6147 -DE/DX = 0.0 ! ! D108 D(19,7,8,27) -60.9112 -DE/DX = 0.0 ! ! D109 D(3,7,19,36) 174.4491 -DE/DX = 0.0 ! ! D110 D(6,7,19,36) 52.4452 -DE/DX = 0.0 ! ! D111 D(8,7,19,36) -66.0071 -DE/DX = 0.0 ! ! D112 D(7,8,9,4) 63.3795 -DE/DX = 0.0 ! ! D113 D(7,8,9,10) -173.5291 -DE/DX = 0.0 ! ! D114 D(7,8,9,28) -56.3466 -DE/DX = 0.0 ! ! D115 D(16,8,9,4) -56.2265 -DE/DX = 0.0 ! ! D116 D(16,8,9,10) 66.8649 -DE/DX = 0.0 ! ! D117 D(16,8,9,28) -175.9527 -DE/DX = 0.0 ! ! D118 D(27,8,9,4) -174.1471 -DE/DX = 0.0 ! ! D119 D(27,8,9,10) -51.0557 -DE/DX = 0.0 ! ! D120 D(27,8,9,28) 66.1268 -DE/DX = 0.0 ! ! D121 D(7,8,16,2) -60.609 -DE/DX = 0.0 ! ! D122 D(9,8,16,2) 60.6738 -DE/DX = 0.0 ! ! D123 D(27,8,16,2) -179.473 -DE/DX = 0.0 ! ! D124 D(4,9,10,12) -48.6517 -DE/DX = 0.0 ! ! D125 D(4,9,10,20) -166.3288 -DE/DX = 0.0 ! ! D126 D(4,9,10,29) 69.4815 -DE/DX = 0.0 ! ! D127 D(8,9,10,12) -170.3282 -DE/DX = 0.0 ! ! D128 D(8,9,10,20) 71.9947 -DE/DX = 0.0 ! ! D129 D(8,9,10,29) -52.195 -DE/DX = 0.0 ! ! D130 D(28,9,10,12) 70.4133 -DE/DX = 0.0 ! ! D131 D(28,9,10,20) -47.2639 -DE/DX = 0.0 ! ! D132 D(28,9,10,29) -171.4536 -DE/DX = 0.0 ! ! D133 D(9,10,12,1) 29.1892 -DE/DX = 0.0 ! ! D134 D(9,10,12,31) -168.8722 -DE/DX = 0.0 ! ! D135 D(20,10,12,1) 148.0723 -DE/DX = 0.0 ! ! D136 D(20,10,12,31) -49.9891 -DE/DX = 0.0 ! ! D137 D(29,10,12,1) -89.8713 -DE/DX = 0.0 ! ! D138 D(29,10,12,31) 72.0673 -DE/DX = 0.0 ! ! D139 D(9,10,20,37) -133.6737 -DE/DX = 0.0 ! ! D140 D(12,10,20,37) 108.3787 -DE/DX = 0.0 ! ! D141 D(29,10,20,37) -11.0705 -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 0.576463D+01 0.146522D+02 0.488746D+02 x -0.766805D-01 -0.194902D+00 -0.650124D+00 y 0.289547D+01 0.735954D+01 0.245488D+02 z -0.498411D+01 -0.126684D+02 -0.422571D+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 0.207826D+03 0.307966D+02 0.342659D+02 aniso 0.347426D+02 0.514832D+01 0.572828D+01 xx 0.206142D+03 0.305470D+02 0.339882D+02 yx 0.986189D+00 0.146138D+00 0.162601D+00 yy 0.222022D+03 0.329003D+02 0.366065D+02 zx -0.122724D+00 -0.181859D-01 -0.202345D-01 zy -0.148630D+02 -0.220247D+01 -0.245057D+01 zz 0.195314D+03 0.289426D+02 0.322030D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -8.80944941 3.38485892 2.81128301 6 -9.45753807 4.53545616 -5.56510363 6 -7.23268142 10.41239937 -7.25464471 6 -9.82018348 5.58495374 -1.06513828 6 -11.46975319 7.84159273 -1.79938957 6 -10.74652034 8.64372090 -4.50093786 6 -7.99109580 9.58212208 -4.58879856 6 -6.39347913 7.27439343 -3.78907138 6 -7.06041187 6.44308634 -1.10106412 6 -5.32589479 4.36878135 -0.13757846 6 -10.28182811 3.40893317 -3.00247072 7 -6.36186687 3.39931446 2.23774304 7 -10.44513771 4.73173660 1.46703042 7 -9.59911766 2.13116128 4.85206792 8 -10.98694317 6.61179637 -6.24383502 8 -6.87683059 5.29309602 -5.51848947 8 -9.68109926 2.73281403 -7.38493953 8 -14.03086865 7.14036625 -1.56094485 8 -7.57374468 11.71764395 -3.03656878 8 -2.92849794 5.36672443 0.36604707 8 -9.12103577 1.21043193 -2.52583309 8 -8.98427236 12.08114780 -8.38216548 1 -6.92569052 8.75582444 -8.43300811 1 -5.44937431 11.43090820 -7.08061480 1 -11.09455559 9.41206479 -0.50170737 1 -12.02587194 10.12438143 -5.13939866 1 -4.38511871 7.71216329 -3.91991365 1 -6.80575729 8.03624517 0.19171568 1 -5.26618679 2.82353094 -1.49602396 1 -12.36299041 3.24661461 -3.15967039 1 -5.22055000 2.23767331 3.21734609 1 -12.30127892 4.50245977 1.82300134 1 -11.43346649 2.09333189 5.32325882 1 -8.38634416 1.17149882 5.94515868 1 -15.06554389 8.61628802 -1.71611448 1 -8.13598101 11.43010952 -1.34397627 1 -1.67198051 4.27480423 -0.33669499 1 -10.24371847 11.09622628 -9.22732537 1 -9.43025531 1.18520233 -6.41725321 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.576463D+01 0.146522D+02 0.488746D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.576463D+01 0.146522D+02 0.488746D+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 0.207826D+03 0.307966D+02 0.342659D+02 aniso 0.347426D+02 0.514832D+01 0.572828D+01 xx 0.206152D+03 0.305485D+02 0.339898D+02 yx -0.105680D+01 -0.156602D+00 -0.174244D+00 yy 0.202379D+03 0.299895D+02 0.333678D+02 zx 0.650736D+00 0.964291D-01 0.107292D+00 zy -0.189529D+02 -0.280854D+01 -0.312492D+01 zz 0.214947D+03 0.318519D+02 0.354401D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\def2TZVPP\C11H17N3O8\RZEPA\12-Jul-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq\\ TETXHB\\0,1\C,-4.6875245018,-0.8183135062,-2.123910847\C,-4.9736655923 ,-3.5724385943,1.4072558165\C,-3.7956847321,-6.7064520609,0.6025399224 \C,-5.199216578,-2.8572812326,-0.9280021978\C,-6.0711589565,-4.0881580 817,-1.1802556641\C,-5.6709815558,-5.1718830079,-0.1625157452\C,-4.214 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Elapsed time: 0 days 2 hours 36 minutes 42.5 seconds. File lengths (MBytes): RWF= 2651 Int= 0 D2E= 0 Chk= 77 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 12 10:40:10 2017.