Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124407/Gau-10227.inp" -scrdir="/scratch/webmo-13362/124407/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------------ 11. o,p-dinitromethyl benzoate ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 N 5 B15 6 A14 7 D13 0 O 16 B16 5 A15 6 D14 0 O 16 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.41122 B2 1.3714 B3 1.36846 B4 1.34863 B5 1.34442 B6 1.34411 B7 1.34293 B8 1.34855 B9 1.104 B10 1.10331 B11 1.48123 B12 1.22184 B13 1.22162 B14 1.10281 B15 1.47191 B16 1.22152 B17 1.22143 B18 1.21445 B19 1.11512 B20 1.11611 B21 1.11609 A1 118.10124 A2 122.79862 A3 123.09079 A4 121.80129 A5 119.52824 A6 119.68035 A7 117.61175 A8 122.06556 A9 118.50555 A10 120.20256 A11 116.99764 A12 116.6789 A13 121.36622 A14 115.66322 A15 115.18638 A16 115.24237 A17 118.81186 A18 107.78704 A19 110.11833 A20 110.14135 D1 -178.63721 D2 -0.18578 D3 179.83085 D4 0.06381 D5 0.0454 D6 -0.12295 D7 -179.96105 D8 179.98761 D9 -179.97474 D10 179.96936 D11 0.04748 D12 -179.89602 D13 -179.7563 D14 134.81865 D15 -37.16328 D16 -179.82629 D17 179.23984 D18 -62.21801 D19 60.73369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 estimate D2E/DX2 ! ! R2 R(1,20) 1.1151 estimate D2E/DX2 ! ! R3 R(1,21) 1.1161 estimate D2E/DX2 ! ! R4 R(1,22) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3714 estimate D2E/DX2 ! ! R6 R(3,4) 1.3685 estimate D2E/DX2 ! ! R7 R(3,19) 1.2144 estimate D2E/DX2 ! ! R8 R(4,5) 1.3486 estimate D2E/DX2 ! ! R9 R(4,9) 1.3485 estimate D2E/DX2 ! ! R10 R(5,6) 1.3444 estimate D2E/DX2 ! ! R11 R(5,16) 1.4719 estimate D2E/DX2 ! ! R12 R(6,7) 1.3441 estimate D2E/DX2 ! ! R13 R(6,15) 1.1028 estimate D2E/DX2 ! ! R14 R(7,8) 1.3429 estimate D2E/DX2 ! ! R15 R(7,12) 1.4812 estimate D2E/DX2 ! ! R16 R(8,9) 1.344 estimate D2E/DX2 ! ! R17 R(8,11) 1.1033 estimate D2E/DX2 ! ! R18 R(9,10) 1.104 estimate D2E/DX2 ! ! R19 R(12,13) 1.2218 estimate D2E/DX2 ! ! R20 R(12,14) 1.2216 estimate D2E/DX2 ! ! R21 R(16,17) 1.2215 estimate D2E/DX2 ! ! R22 R(16,18) 1.2214 estimate D2E/DX2 ! ! A1 A(2,1,20) 107.787 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.1183 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.1414 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.7919 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.7513 estimate D2E/DX2 ! ! A6 A(21,1,22) 111.166 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1012 estimate D2E/DX2 ! ! A8 A(2,3,4) 122.7986 estimate D2E/DX2 ! ! A9 A(2,3,19) 118.3886 estimate D2E/DX2 ! ! A10 A(4,3,19) 118.8119 estimate D2E/DX2 ! ! A11 A(3,4,5) 123.0908 estimate D2E/DX2 ! ! A12 A(3,4,9) 119.2974 estimate D2E/DX2 ! ! A13 A(5,4,9) 117.6118 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.8013 estimate D2E/DX2 ! ! A15 A(4,5,16) 122.5352 estimate D2E/DX2 ! ! A16 A(6,5,16) 115.6632 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.5282 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.1055 estimate D2E/DX2 ! ! A19 A(7,6,15) 121.3662 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.6804 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.2026 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.1171 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.1066 estimate D2E/DX2 ! ! A24 A(7,8,11) 121.3879 estimate D2E/DX2 ! ! A25 A(9,8,11) 118.5055 estimate D2E/DX2 ! ! A26 A(4,9,8) 121.2717 estimate D2E/DX2 ! ! A27 A(4,9,10) 122.0656 estimate D2E/DX2 ! ! A28 A(8,9,10) 116.6628 estimate D2E/DX2 ! ! A29 A(7,12,13) 116.9976 estimate D2E/DX2 ! ! A30 A(7,12,14) 116.6789 estimate D2E/DX2 ! ! A31 A(13,12,14) 126.3234 estimate D2E/DX2 ! ! A32 A(5,16,17) 115.1864 estimate D2E/DX2 ! ! A33 A(5,16,18) 115.2424 estimate D2E/DX2 ! ! A34 A(17,16,18) 128.979 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 179.2398 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -62.218 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 60.7337 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -178.6372 estimate D2E/DX2 ! ! D5 D(1,2,3,19) 1.0047 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -0.1858 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 179.7673 estimate D2E/DX2 ! ! D8 D(19,3,4,5) -179.8263 estimate D2E/DX2 ! ! D9 D(19,3,4,9) 0.1268 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 179.8309 estimate D2E/DX2 ! ! D11 D(3,4,5,16) -0.3615 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.123 estimate D2E/DX2 ! ! D13 D(9,4,5,16) 179.6847 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -179.8797 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0833 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0759 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.961 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0638 estimate D2E/DX2 ! ! D19 D(4,5,6,15) -179.9934 estimate D2E/DX2 ! ! D20 D(16,5,6,7) -179.7563 estimate D2E/DX2 ! ! D21 D(16,5,6,15) 0.1865 estimate D2E/DX2 ! ! D22 D(4,5,16,17) -45.0 estimate D2E/DX2 ! ! D23 D(4,5,16,18) 143.0181 estimate D2E/DX2 ! ! D24 D(6,5,16,17) 134.8187 estimate D2E/DX2 ! ! D25 D(6,5,16,18) -37.1633 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0454 estimate D2E/DX2 ! ! D27 D(5,6,7,12) -179.9747 estimate D2E/DX2 ! ! D28 D(15,6,7,8) -179.896 estimate D2E/DX2 ! ! D29 D(15,6,7,12) 0.0838 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.0912 estimate D2E/DX2 ! ! D31 D(6,7,8,11) 179.9519 estimate D2E/DX2 ! ! D32 D(12,7,8,9) 179.929 estimate D2E/DX2 ! ! D33 D(12,7,8,11) -0.028 estimate D2E/DX2 ! ! D34 D(6,7,12,13) 179.9694 estimate D2E/DX2 ! ! D35 D(6,7,12,14) 0.0475 estimate D2E/DX2 ! ! D36 D(8,7,12,13) -0.0509 estimate D2E/DX2 ! ! D37 D(8,7,12,14) -179.9728 estimate D2E/DX2 ! ! D38 D(7,8,9,4) 0.0295 estimate D2E/DX2 ! ! D39 D(7,8,9,10) -179.9355 estimate D2E/DX2 ! ! D40 D(11,8,9,4) 179.9876 estimate D2E/DX2 ! ! D41 D(11,8,9,10) 0.0226 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 107 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.411223 3 6 0 1.209732 0.000000 2.057193 4 6 0 1.321952 -0.027357 3.420765 5 6 0 0.256281 -0.052971 4.246901 6 6 0 0.396679 -0.082922 5.583637 7 6 0 1.628955 -0.086397 6.120388 8 6 0 2.704444 -0.059029 5.316625 9 6 0 2.548134 -0.030174 3.982063 10 1 0 3.470395 -0.009688 3.375579 11 1 0 3.728630 -0.060271 5.726909 12 7 0 1.800969 -0.119789 7.591216 13 8 0 2.946675 -0.121847 8.015758 14 8 0 0.780524 -0.144116 8.262380 15 1 0 -0.505571 -0.103205 6.217460 16 7 0 -1.129745 -0.045927 3.751510 17 8 0 -1.359381 0.757916 2.860889 18 8 0 -1.914541 -0.730393 4.389871 19 8 0 2.222246 0.018735 1.386859 20 1 0 -1.061720 -0.014087 -0.340646 21 1 0 0.488486 0.927202 -0.383897 22 1 0 0.512253 -0.914084 -0.384310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411223 0.000000 3 C 2.386523 1.371396 0.000000 4 C 3.667416 2.405528 1.368456 0.000000 5 C 4.254956 2.847728 2.388869 1.348632 0.000000 6 C 5.598324 4.192048 3.619908 2.353132 1.344422 7 C 6.334043 4.983692 4.085678 2.717664 2.322779 8 C 5.965233 4.750754 3.586300 2.346609 2.671675 9 C 4.727655 3.619823 2.344644 1.348550 2.307217 10 H 4.841309 3.987785 2.617028 2.148991 3.330406 11 H 6.834018 5.703636 4.451438 3.333390 3.774611 12 N 7.802846 6.438180 5.566806 4.198889 3.684423 13 O 8.541084 7.233092 6.207762 4.874691 4.631117 14 O 8.300417 6.896981 6.221683 4.873194 4.050582 15 H 6.238835 4.833857 4.501193 3.341720 2.113302 16 N 3.918196 2.599111 2.888939 2.473975 1.471913 17 O 3.256845 2.126943 2.796552 2.849502 2.277923 18 O 4.844575 3.615423 3.966855 3.450842 2.278554 19 O 2.619562 2.222458 1.214447 2.224731 3.471310 20 H 1.115118 2.048534 3.302926 4.453120 4.773282 21 H 1.116108 2.078648 2.709025 4.010150 4.739087 22 H 1.116085 2.078916 2.698696 3.990049 4.717536 6 7 8 9 10 6 C 0.000000 7 C 1.344105 0.000000 8 C 2.323284 1.342930 0.000000 9 C 2.682644 2.328193 1.343994 0.000000 10 H 3.785316 3.306170 2.087288 1.103996 0.000000 11 H 3.335108 2.136386 1.103310 2.106885 2.366009 12 N 2.450259 1.481230 2.448209 3.686770 4.535494 13 O 3.524090 2.308695 2.710709 4.054372 4.670987 14 O 2.706797 2.304626 3.519402 4.632337 5.579812 15 H 1.102814 2.136798 3.334315 3.785162 4.888081 16 N 2.384958 3.636432 4.141348 3.685132 4.615617 17 O 3.347254 4.501927 4.817958 4.140869 4.917404 18 O 2.680678 3.995720 4.758637 4.535646 5.526820 19 O 4.577769 4.771722 3.960002 2.616042 2.348125 20 H 6.101540 6.999279 6.796376 5.631795 5.860923 21 H 6.053118 6.680851 6.195084 4.921415 4.889091 22 H 6.026655 6.651554 6.167453 4.898093 4.868809 11 12 13 14 15 11 H 0.000000 12 N 2.682361 0.000000 13 O 2.419519 1.221835 0.000000 14 O 3.889341 1.221622 2.180259 0.000000 15 H 4.262739 2.684699 3.892585 2.416074 0.000000 16 N 5.244637 4.830930 5.899726 4.899665 2.544363 17 O 5.896725 5.756230 6.774125 5.879538 3.568906 18 O 5.837989 4.942314 6.094982 4.754306 2.391369 19 O 4.594722 6.220186 6.669847 7.026939 5.548924 20 H 7.730771 8.433303 9.268674 8.799024 6.582249 21 H 6.986815 8.149922 8.814613 8.717288 6.754835 22 H 6.958526 8.117925 8.781525 8.685049 6.728808 16 17 18 19 20 16 N 0.000000 17 O 1.221517 0.000000 18 O 1.221435 2.204779 0.000000 19 O 4.102633 3.942994 5.166456 0.000000 20 H 4.092846 3.306723 4.859855 3.710766 0.000000 21 H 4.546124 3.737901 5.595625 2.639472 1.814120 22 H 4.533747 4.102428 5.358719 2.632729 1.813640 21 22 21 H 0.000000 22 H 1.841439 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.271661 -0.363083 -0.092354 2 8 0 2.913559 0.017121 -0.041817 3 6 0 1.965083 -0.973393 -0.040285 4 6 0 0.621709 -0.713320 -0.020794 5 6 0 0.113813 0.535808 0.002226 6 6 0 -1.211424 0.761596 0.017662 7 6 0 -2.060986 -0.279953 0.011407 8 6 0 -1.577222 -1.532553 -0.009233 9 6 0 -0.249811 -1.742406 -0.025402 10 1 0 0.085293 -2.794167 -0.043119 11 1 0 -2.248794 -2.407915 -0.014069 12 7 0 -3.523913 -0.048382 0.027642 13 8 0 -4.242059 -1.036862 0.020332 14 8 0 -3.894850 1.115424 0.045590 15 1 0 -1.578239 1.801452 0.036202 16 7 0 0.965215 1.736411 0.016272 17 8 0 1.908194 1.695934 0.791678 18 8 0 0.542602 2.682262 -0.630773 19 8 0 2.337198 -2.129190 -0.063649 20 1 0 4.885902 0.567584 -0.099670 21 1 0 4.536641 -0.961654 0.811636 22 1 0 4.476000 -0.935192 -1.028614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1346722 0.3453515 0.2699767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1117.1202777226 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.82D-06 NBF= 468 NBsUse= 465 1.00D-06 EigRej= 9.00D-07 NBFU= 465 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -868.992513633 A.U. after 18 cycles NFock= 18 Conv=0.25D-08 -V/T= 2.0024 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69523 -19.69492 -19.68975 -19.68669 -19.68308 Alpha occ. eigenvalues -- -19.63729 -15.03342 -15.02384 -10.70203 -10.64611 Alpha occ. eigenvalues -- -10.64517 -10.61073 -10.60957 -10.60674 -10.60052 Alpha occ. eigenvalues -- -10.59845 -1.39626 -1.39072 -1.25969 -1.21448 Alpha occ. eigenvalues -- -1.21272 -1.16444 -1.07828 -0.98621 -0.94946 Alpha occ. eigenvalues -- -0.88430 -0.84542 -0.82586 -0.75540 -0.73842 Alpha occ. eigenvalues -- -0.70508 -0.68810 -0.66728 -0.66068 -0.65615 Alpha occ. eigenvalues -- -0.64113 -0.62950 -0.62778 -0.60083 -0.59136 Alpha occ. eigenvalues -- -0.57422 -0.55894 -0.54697 -0.53206 -0.50880 Alpha occ. eigenvalues -- -0.48651 -0.48555 -0.45015 -0.42504 -0.42173 Alpha occ. eigenvalues -- -0.41601 -0.41171 -0.41072 -0.40147 -0.39017 Alpha occ. eigenvalues -- -0.38131 -0.37652 -0.36643 Alpha virt. eigenvalues -- -0.10380 -0.06752 -0.02960 -0.00615 -0.00264 Alpha virt. eigenvalues -- 0.01330 0.01825 0.02833 0.03292 0.03812 Alpha virt. eigenvalues -- 0.04588 0.05222 0.06203 0.06802 0.07090 Alpha virt. eigenvalues -- 0.07438 0.08492 0.09052 0.10076 0.10480 Alpha virt. eigenvalues -- 0.11466 0.11943 0.12076 0.12969 0.13284 Alpha virt. eigenvalues -- 0.14033 0.14664 0.14975 0.15458 0.16210 Alpha virt. eigenvalues -- 0.16640 0.16886 0.17402 0.18181 0.18608 Alpha virt. eigenvalues -- 0.19373 0.19772 0.19870 0.20196 0.20600 Alpha virt. eigenvalues -- 0.20778 0.21387 0.22035 0.22236 0.23209 Alpha virt. eigenvalues -- 0.23505 0.23731 0.24226 0.24725 0.25625 Alpha virt. eigenvalues -- 0.26490 0.26767 0.28037 0.28368 0.28739 Alpha virt. eigenvalues -- 0.29373 0.29860 0.30056 0.31260 0.31715 Alpha virt. eigenvalues -- 0.31883 0.32239 0.33314 0.33443 0.33687 Alpha virt. eigenvalues -- 0.33980 0.35104 0.35549 0.35867 0.36479 Alpha virt. eigenvalues -- 0.36749 0.37141 0.37694 0.39458 0.40788 Alpha virt. eigenvalues -- 0.40935 0.42405 0.43163 0.44029 0.44501 Alpha virt. eigenvalues -- 0.46049 0.46449 0.47380 0.48876 0.50144 Alpha virt. eigenvalues -- 0.50544 0.51301 0.51775 0.52091 0.53674 Alpha virt. eigenvalues -- 0.54124 0.54796 0.55665 0.57171 0.57316 Alpha virt. eigenvalues -- 0.58309 0.58648 0.59902 0.61804 0.62148 Alpha virt. eigenvalues -- 0.62439 0.64107 0.64498 0.65187 0.66152 Alpha virt. eigenvalues -- 0.67170 0.67270 0.68382 0.69127 0.69811 Alpha virt. eigenvalues -- 0.70876 0.71906 0.73314 0.74340 0.75730 Alpha virt. eigenvalues -- 0.75906 0.76885 0.77560 0.78794 0.81092 Alpha virt. eigenvalues -- 0.81686 0.82043 0.83160 0.83446 0.84176 Alpha virt. eigenvalues -- 0.85084 0.86779 0.87932 0.89123 0.89312 Alpha virt. eigenvalues -- 0.90485 0.91639 0.92881 0.94050 0.95177 Alpha virt. eigenvalues -- 0.96875 0.98424 0.98720 1.00455 1.00961 Alpha virt. eigenvalues -- 1.02083 1.04330 1.04969 1.06090 1.07612 Alpha virt. eigenvalues -- 1.09286 1.09703 1.10541 1.10949 1.11464 Alpha virt. eigenvalues -- 1.12157 1.13915 1.14366 1.15896 1.16070 Alpha virt. eigenvalues -- 1.17066 1.17857 1.18379 1.19262 1.19917 Alpha virt. eigenvalues -- 1.21446 1.22246 1.22450 1.23306 1.23601 Alpha virt. eigenvalues -- 1.25102 1.26442 1.27105 1.27758 1.28683 Alpha virt. eigenvalues -- 1.29057 1.31636 1.32636 1.33243 1.34449 Alpha virt. eigenvalues -- 1.34858 1.37428 1.38110 1.38877 1.39340 Alpha virt. eigenvalues -- 1.40482 1.43751 1.45620 1.46668 1.47446 Alpha virt. eigenvalues -- 1.50022 1.54170 1.54687 1.56479 1.58084 Alpha virt. eigenvalues -- 1.59357 1.60722 1.61995 1.62807 1.63245 Alpha virt. eigenvalues -- 1.66921 1.67098 1.67237 1.68009 1.70566 Alpha virt. eigenvalues -- 1.71989 1.72427 1.74495 1.76743 1.77162 Alpha virt. eigenvalues -- 1.78377 1.78766 1.80383 1.81007 1.82898 Alpha virt. eigenvalues -- 1.84722 1.86368 1.88062 1.89342 1.89691 Alpha virt. eigenvalues -- 1.91408 1.92015 1.94091 1.94739 1.97085 Alpha virt. eigenvalues -- 1.97568 1.99682 2.01066 2.03615 2.06810 Alpha virt. eigenvalues -- 2.08126 2.10735 2.13408 2.13579 2.17749 Alpha virt. eigenvalues -- 2.19332 2.21569 2.21987 2.25853 2.28216 Alpha virt. eigenvalues -- 2.29686 2.31641 2.33465 2.36510 2.38976 Alpha virt. eigenvalues -- 2.41952 2.45200 2.48895 2.53232 2.56474 Alpha virt. eigenvalues -- 2.56746 2.59584 2.60729 2.63819 2.64100 Alpha virt. eigenvalues -- 2.66231 2.68754 2.69660 2.69927 2.73423 Alpha virt. eigenvalues -- 2.75026 2.76235 2.78184 2.79567 2.83062 Alpha virt. eigenvalues -- 2.84018 2.85603 2.87703 2.90227 2.92861 Alpha virt. eigenvalues -- 2.97814 3.03601 3.04048 3.04935 3.06532 Alpha virt. eigenvalues -- 3.12222 3.14787 3.16996 3.17170 3.18716 Alpha virt. eigenvalues -- 3.22255 3.22941 3.23940 3.26914 3.28122 Alpha virt. eigenvalues -- 3.30149 3.31459 3.36035 3.36940 3.37809 Alpha virt. eigenvalues -- 3.40557 3.42563 3.44734 3.48000 3.49076 Alpha virt. eigenvalues -- 3.50972 3.51866 3.53014 3.53925 3.57734 Alpha virt. eigenvalues -- 3.58614 3.60809 3.62360 3.63390 3.63885 Alpha virt. eigenvalues -- 3.65693 3.67987 3.69529 3.71961 3.75173 Alpha virt. eigenvalues -- 3.81527 3.82483 3.85215 3.85449 3.88136 Alpha virt. eigenvalues -- 3.90192 3.92535 3.94194 3.96450 3.98889 Alpha virt. eigenvalues -- 4.02620 4.07324 4.08665 4.10967 4.13701 Alpha virt. eigenvalues -- 4.17524 4.19037 4.23586 4.40378 4.41032 Alpha virt. eigenvalues -- 4.50803 4.51325 4.65577 4.67949 4.75520 Alpha virt. eigenvalues -- 4.81139 4.81800 4.83469 4.88221 4.91802 Alpha virt. eigenvalues -- 4.92885 5.03981 5.05367 5.08314 5.08759 Alpha virt. eigenvalues -- 5.09965 5.10895 5.12932 5.14236 5.17074 Alpha virt. eigenvalues -- 5.17705 5.19870 5.25917 5.42771 5.44818 Alpha virt. eigenvalues -- 5.46077 5.48548 5.51803 5.57806 5.65835 Alpha virt. eigenvalues -- 5.96731 6.02782 6.07766 6.19411 6.38908 Alpha virt. eigenvalues -- 6.39657 6.70671 6.73013 6.74595 6.77112 Alpha virt. eigenvalues -- 6.80084 6.80945 6.82080 6.83934 6.84719 Alpha virt. eigenvalues -- 6.89557 6.92207 6.92519 6.93036 6.96231 Alpha virt. eigenvalues -- 6.97419 7.00608 7.01937 7.03721 7.07427 Alpha virt. eigenvalues -- 7.10676 7.14560 7.14804 7.20404 7.23104 Alpha virt. eigenvalues -- 7.25939 7.26450 7.26911 7.33432 7.49167 Alpha virt. eigenvalues -- 7.52337 23.70355 24.03838 24.16603 24.21143 Alpha virt. eigenvalues -- 24.27723 24.29021 24.35058 24.36760 35.61947 Alpha virt. eigenvalues -- 35.66836 50.03361 50.05067 50.10723 50.11583 Alpha virt. eigenvalues -- 50.13537 50.17865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072321 0.132634 0.113191 -0.133862 -0.026900 -0.054209 2 O 0.132634 8.561769 0.116701 0.004787 0.001215 -0.021720 3 C 0.113191 0.116701 9.161501 -0.203338 1.314296 -1.803601 4 C -0.133862 0.004787 -0.203338 9.592030 -2.652025 -0.771844 5 C -0.026900 0.001215 1.314296 -2.652025 17.461800 0.986298 6 C -0.054209 -0.021720 -1.803601 -0.771844 0.986298 12.765505 7 C -0.007979 -0.010943 -1.117516 -0.839636 -5.623911 -0.987086 8 C 0.000331 -0.018364 -0.372541 -0.859617 -3.465984 -4.225392 9 C -0.066976 -0.068581 -2.037961 1.486059 -2.066411 0.018593 10 H 0.000502 0.000701 0.031683 0.024596 0.008750 -0.004209 11 H 0.000004 0.000047 0.004092 -0.004292 0.008728 -0.001787 12 N -0.000014 0.000330 0.009381 -0.074967 0.033577 0.067103 13 O -0.000016 0.000027 0.005045 0.063622 0.055519 0.005037 14 O -0.000036 -0.000040 0.001631 0.029338 0.100307 0.161621 15 H -0.000099 0.000048 -0.001019 0.024887 -0.112494 0.381184 16 N 0.001425 0.100378 -0.219244 -0.161533 0.030312 0.141739 17 O 0.003446 -0.220724 -0.087919 0.104873 -0.126607 0.056564 18 O -0.000541 -0.001314 0.093292 0.070500 -0.093725 -0.119826 19 O -0.026933 -0.107599 0.234071 -0.083898 -0.022817 0.015662 20 H 0.397970 -0.061256 0.007747 0.009040 0.001161 0.002205 21 H 0.433750 -0.049563 0.009270 -0.001967 -0.001001 -0.000500 22 H 0.432184 -0.051848 0.020807 -0.007219 -0.002437 -0.001342 7 8 9 10 11 12 1 C -0.007979 0.000331 -0.066976 0.000502 0.000004 -0.000014 2 O -0.010943 -0.018364 -0.068581 0.000701 0.000047 0.000330 3 C -1.117516 -0.372541 -2.037961 0.031683 0.004092 0.009381 4 C -0.839636 -0.859617 1.486059 0.024596 -0.004292 -0.074967 5 C -5.623911 -3.465984 -2.066411 0.008750 0.008728 0.033577 6 C -0.987086 -4.225392 0.018593 -0.004209 -0.001787 0.067103 7 C 15.756993 1.340614 -1.824512 0.005275 0.016133 -0.140230 8 C 1.340614 12.385217 0.740095 -0.104347 0.436940 -0.148056 9 C -1.824512 0.740095 9.499891 0.394072 -0.100921 0.098578 10 H 0.005275 -0.104347 0.394072 0.464121 -0.005221 -0.000208 11 H 0.016133 0.436940 -0.100921 -0.005221 0.470702 -0.011457 12 N -0.140230 -0.148056 0.098578 -0.000208 -0.011457 6.363090 13 O -0.473241 0.237933 0.080770 0.000080 0.005324 0.414133 14 O -0.421003 0.115348 -0.011293 -0.000003 0.000368 0.406150 15 H 0.050010 0.016964 -0.001011 0.000030 -0.000085 -0.014936 16 N -0.075919 -0.007960 0.082799 0.000179 -0.000082 -0.007929 17 O 0.048340 0.010252 0.058368 -0.000123 -0.000006 -0.000887 18 O 0.118474 0.014540 -0.049813 0.000090 0.000002 0.005150 19 O 0.037901 0.093078 0.014211 0.001968 -0.000008 -0.000063 20 H 0.000182 0.000764 0.008417 -0.000001 0.000000 0.000000 21 H -0.000251 -0.001331 -0.009287 0.000014 0.000000 0.000000 22 H -0.000515 -0.001365 -0.011317 0.000016 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000016 -0.000036 -0.000099 0.001425 0.003446 -0.000541 2 O 0.000027 -0.000040 0.000048 0.100378 -0.220724 -0.001314 3 C 0.005045 0.001631 -0.001019 -0.219244 -0.087919 0.093292 4 C 0.063622 0.029338 0.024887 -0.161533 0.104873 0.070500 5 C 0.055519 0.100307 -0.112494 0.030312 -0.126607 -0.093725 6 C 0.005037 0.161621 0.381184 0.141739 0.056564 -0.119826 7 C -0.473241 -0.421003 0.050010 -0.075919 0.048340 0.118474 8 C 0.237933 0.115348 0.016964 -0.007960 0.010252 0.014540 9 C 0.080770 -0.011293 -0.001011 0.082799 0.058368 -0.049813 10 H 0.000080 -0.000003 0.000030 0.000179 -0.000123 0.000090 11 H 0.005324 0.000368 -0.000085 -0.000082 -0.000006 0.000002 12 N 0.414133 0.406150 -0.014936 -0.007929 -0.000887 0.005150 13 O 7.772157 -0.052545 0.000720 -0.001093 -0.000058 0.000130 14 O -0.052545 7.771555 0.007031 0.004571 0.000147 -0.001931 15 H 0.000720 0.007031 0.436230 -0.005313 0.000416 0.006226 16 N -0.001093 0.004571 -0.005313 6.735784 0.195383 0.234059 17 O -0.000058 0.000147 0.000416 0.195383 8.048064 -0.024138 18 O 0.000130 -0.001931 0.006226 0.234059 -0.024138 7.881537 19 O 0.000005 0.000022 0.000004 0.007224 0.006034 -0.000606 20 H 0.000000 0.000000 0.000000 -0.001699 0.003560 -0.000127 21 H 0.000000 0.000000 0.000000 -0.000101 -0.001517 0.000041 22 H 0.000000 0.000000 0.000000 0.000978 -0.002220 0.000037 19 20 21 22 1 C -0.026933 0.397970 0.433750 0.432184 2 O -0.107599 -0.061256 -0.049563 -0.051848 3 C 0.234071 0.007747 0.009270 0.020807 4 C -0.083898 0.009040 -0.001967 -0.007219 5 C -0.022817 0.001161 -0.001001 -0.002437 6 C 0.015662 0.002205 -0.000500 -0.001342 7 C 0.037901 0.000182 -0.000251 -0.000515 8 C 0.093078 0.000764 -0.001331 -0.001365 9 C 0.014211 0.008417 -0.009287 -0.011317 10 H 0.001968 -0.000001 0.000014 0.000016 11 H -0.000008 0.000000 0.000000 0.000000 12 N -0.000063 0.000000 0.000000 0.000001 13 O 0.000005 0.000000 0.000000 0.000000 14 O 0.000022 0.000000 0.000000 0.000000 15 H 0.000004 0.000000 0.000000 0.000000 16 N 0.007224 -0.001699 -0.000101 0.000978 17 O 0.006034 0.003560 -0.001517 -0.002220 18 O -0.000606 -0.000127 0.000041 0.000037 19 O 8.296486 0.003900 -0.008553 -0.010720 20 H 0.003900 0.507131 -0.024821 -0.025481 21 H -0.008553 -0.024821 0.508558 -0.026807 22 H -0.010720 -0.025481 -0.026807 0.515510 Mulliken charges: 1 1 C -0.270193 2 O -0.306685 3 C 0.720431 4 C 0.384466 5 C 0.192348 6 C -0.609994 7 C 0.148818 8 C -0.187119 9 C -0.233771 10 H 0.182036 11 H 0.181518 12 N 0.001253 13 O -0.113551 14 O -0.111241 15 H 0.211206 16 N -0.053956 17 O -0.071249 18 O -0.132058 19 O -0.449369 20 H 0.171308 21 H 0.174065 22 H 0.171739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246918 2 O -0.306685 3 C 0.720431 4 C 0.384466 5 C 0.192348 6 C -0.398788 7 C 0.148818 8 C -0.005601 9 C -0.051736 12 N 0.001253 13 O -0.113551 14 O -0.111241 16 N -0.053956 17 O -0.071249 18 O -0.132058 19 O -0.449369 Electronic spatial extent (au): = 3754.6185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9843 Y= -2.3197 Z= -0.0046 Tot= 3.0527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.3543 YY= -98.6055 ZZ= -89.2220 XY= 2.4314 XZ= -1.3999 YZ= 0.8687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6271 YY= -2.8782 ZZ= 6.5053 XY= 2.4314 XZ= -1.3999 YZ= 0.8687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.2995 YYY= -10.8814 ZZZ= 0.5318 XYY= -23.9180 XXY= 5.9426 XXZ= -4.5692 XZZ= -0.9111 YZZ= 1.3493 YYZ= 4.8778 XYZ= -2.8564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3598.2635 YYYY= -1113.2286 ZZZZ= -124.9366 XXXY= 12.9259 XXXZ= -1.9695 YYYX= 37.3541 YYYZ= 12.6398 ZZZX= 0.6132 ZZZY= 0.2788 XXYY= -827.0559 XXZZ= -574.4899 YYZZ= -204.9537 XXYZ= -8.7677 YYXZ= -0.2641 ZZXY= -7.9266 N-N= 1.117120277723D+03 E-N=-4.270001431514D+03 KE= 8.669258390427D+02 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 0.006233249 -0.001430519 -0.021737023 2 8 0.032370683 -0.018261808 0.011172635 3 6 0.005405586 0.002860036 -0.149165212 4 6 -0.024350114 0.001930249 0.042105415 5 6 -0.032389950 -0.005437825 -0.000836485 6 6 -0.052844012 -0.002301314 0.041020461 7 6 0.002566068 0.000324590 0.031009132 8 6 0.060008815 -0.000232369 0.024402999 9 6 0.056309513 0.000599159 -0.022492973 10 1 -0.017776361 -0.000553302 0.001623033 11 1 -0.014703622 -0.000113830 -0.001102492 12 7 -0.001360110 0.000014344 0.010470821 13 8 -0.018596385 -0.000054100 -0.005024078 14 8 0.017456474 0.000437124 -0.007862951 15 1 0.012395149 -0.000922763 -0.006090539 16 7 -0.006996927 0.030187745 0.005095452 17 8 -0.028462747 -0.009913012 0.048332643 18 8 0.000482305 0.002253363 -0.018823780 19 8 -0.002201512 0.000463536 -0.001137308 20 1 0.015021205 0.000451668 0.011177087 21 1 -0.004144718 -0.015916351 0.004418467 22 1 -0.004422588 0.015615377 0.003444697 ------------------------------------------------------------------- Cartesian Forces: Max 0.149165212 RMS 0.027015291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137038981 RMS 0.031103618 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00617 0.00617 0.00741 0.00917 0.01543 Eigenvalues --- 0.02070 0.02136 0.02198 0.02362 0.02506 Eigenvalues --- 0.02690 0.02778 0.02798 0.02815 0.02826 Eigenvalues --- 0.02834 0.02838 0.10270 0.10633 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22373 0.23494 0.24613 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31962 0.31964 Eigenvalues --- 0.32064 0.33244 0.33319 0.33373 0.34429 Eigenvalues --- 0.35512 0.43810 0.49678 0.50032 0.50709 Eigenvalues --- 0.51275 0.55513 0.55894 0.56271 0.56414 Eigenvalues --- 0.94575 0.94668 0.94714 0.94750 0.97886 RFO step: Lambda=-1.85503297D-01 EMin= 6.17266609D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.23183469 RMS(Int)= 0.00870776 Iteration 2 RMS(Cart)= 0.01753201 RMS(Int)= 0.00036781 Iteration 3 RMS(Cart)= 0.00015444 RMS(Int)= 0.00036106 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66682 0.00270 0.00000 0.00231 0.00231 2.66913 R2 2.10727 -0.01772 0.00000 -0.01869 -0.01869 2.08858 R3 2.10914 -0.01655 0.00000 -0.01749 -0.01749 2.09165 R4 2.10910 -0.01601 0.00000 -0.01691 -0.01691 2.09218 R5 2.59156 -0.04374 0.00000 -0.03370 -0.03370 2.55786 R6 2.58601 0.13704 0.00000 0.10473 0.10473 2.69074 R7 2.29497 -0.00120 0.00000 -0.00055 -0.00055 2.29442 R8 2.54855 0.11408 0.00000 0.08436 0.08446 2.63301 R9 2.54839 0.05798 0.00000 0.04300 0.04309 2.59148 R10 2.54059 0.04794 0.00000 0.03502 0.03504 2.57563 R11 2.78151 0.02140 0.00000 0.02112 0.02112 2.80264 R12 2.53999 0.03118 0.00000 0.02110 0.02101 2.56100 R13 2.08402 -0.01362 0.00000 -0.01400 -0.01400 2.07001 R14 2.53777 0.03050 0.00000 0.01975 0.01964 2.55741 R15 2.79912 -0.00270 0.00000 -0.00272 -0.00272 2.79640 R16 2.53978 0.03912 0.00000 0.02710 0.02708 2.56687 R17 2.08495 -0.01406 0.00000 -0.01446 -0.01446 2.07049 R18 2.08625 -0.01575 0.00000 -0.01623 -0.01623 2.07002 R19 2.30893 -0.01918 0.00000 -0.00905 -0.00905 2.29988 R20 2.30853 -0.01891 0.00000 -0.00891 -0.00891 2.29962 R21 2.30833 -0.03641 0.00000 -0.01716 -0.01716 2.29118 R22 2.30818 -0.01141 0.00000 -0.00537 -0.00537 2.30280 A1 1.88124 -0.00912 0.00000 -0.01393 -0.01392 1.86732 A2 1.92193 0.00216 0.00000 0.00321 0.00322 1.92514 A3 1.92233 0.00396 0.00000 0.00608 0.00609 1.92842 A4 1.89878 0.00369 0.00000 0.00576 0.00577 1.90455 A5 1.89807 0.00371 0.00000 0.00599 0.00601 1.90408 A6 1.94021 -0.00453 0.00000 -0.00730 -0.00730 1.93292 A7 2.06126 -0.02228 0.00000 -0.02730 -0.02730 2.03395 A8 2.14324 0.03610 0.00000 0.04421 0.04402 2.18726 A9 2.06627 -0.02060 0.00000 -0.02528 -0.02546 2.04081 A10 2.07366 -0.01558 0.00000 -0.01912 -0.01931 2.05435 A11 2.14834 0.11639 0.00000 0.14020 0.13998 2.28832 A12 2.08213 -0.08944 0.00000 -0.11202 -0.11215 1.96998 A13 2.05271 -0.02695 0.00000 -0.02820 -0.02807 2.02464 A14 2.12583 -0.01293 0.00000 -0.01173 -0.01163 2.11420 A15 2.13864 0.08858 0.00000 0.10647 0.10641 2.24505 A16 2.01870 -0.07565 0.00000 -0.09477 -0.09481 1.92389 A17 2.08616 0.01285 0.00000 0.01584 0.01574 2.10190 A18 2.07878 -0.00417 0.00000 -0.00444 -0.00443 2.07436 A19 2.11824 -0.00868 0.00000 -0.01140 -0.01138 2.10686 A20 2.08882 0.00938 0.00000 0.00594 0.00573 2.09454 A21 2.09793 -0.00630 0.00000 -0.00495 -0.00485 2.09308 A22 2.09644 -0.00307 0.00000 -0.00099 -0.00088 2.09555 A23 2.09626 -0.00377 0.00000 -0.01027 -0.01041 2.08584 A24 2.11862 -0.00275 0.00000 -0.00203 -0.00197 2.11665 A25 2.06831 0.00652 0.00000 0.01230 0.01235 2.08066 A26 2.11659 0.02142 0.00000 0.02839 0.02844 2.14503 A27 2.13045 -0.01948 0.00000 -0.02774 -0.02780 2.10265 A28 2.03615 -0.00194 0.00000 -0.00066 -0.00071 2.03544 A29 2.04199 0.00037 0.00000 0.00046 0.00046 2.04245 A30 2.03643 0.00330 0.00000 0.00405 0.00405 2.04048 A31 2.20476 -0.00367 0.00000 -0.00450 -0.00450 2.20026 A32 2.01038 0.03433 0.00000 0.04058 0.04021 2.05059 A33 2.01136 -0.00450 0.00000 -0.00700 -0.00738 2.00398 A34 2.25111 -0.03238 0.00000 -0.04118 -0.04157 2.20954 D1 3.12833 0.00050 0.00000 0.00103 0.00102 3.12935 D2 -1.08591 0.00077 0.00000 0.00155 0.00154 -1.08437 D3 1.06000 -0.00081 0.00000 -0.00138 -0.00137 1.05864 D4 -3.11781 0.00816 0.00000 0.02086 0.02082 -3.09699 D5 0.01754 -0.00638 0.00000 -0.01626 -0.01622 0.00131 D6 -0.00324 -0.01356 0.00000 -0.03458 -0.03442 -0.03766 D7 3.13753 -0.02306 0.00000 -0.05846 -0.05866 3.07887 D8 -3.13856 0.00106 0.00000 0.00271 0.00291 -3.13565 D9 0.00221 -0.00844 0.00000 -0.02117 -0.02134 -0.01912 D10 3.13864 -0.01757 0.00000 -0.04391 -0.04511 3.09353 D11 -0.00631 -0.02069 0.00000 -0.05179 -0.05308 -0.05939 D12 -0.00215 -0.00818 0.00000 -0.02037 -0.02023 -0.02237 D13 3.13609 -0.01131 0.00000 -0.02825 -0.02819 3.10790 D14 -3.13949 0.01300 0.00000 0.03267 0.03076 -3.10874 D15 0.00145 0.00824 0.00000 0.02077 0.01920 0.02065 D16 0.00132 0.00409 0.00000 0.01018 0.01052 0.01185 D17 -3.14091 -0.00067 0.00000 -0.00173 -0.00104 3.14124 D18 0.00111 0.00697 0.00000 0.01724 0.01721 0.01832 D19 -3.14148 0.00249 0.00000 0.00605 0.00622 -3.13526 D20 -3.13734 0.00960 0.00000 0.02426 0.02349 -3.11384 D21 0.00325 0.00512 0.00000 0.01306 0.01250 0.01575 D22 -0.78540 -0.03074 0.00000 -0.08509 -0.08512 -0.87052 D23 2.49614 -0.01075 0.00000 -0.03028 -0.03039 2.46575 D24 2.35303 -0.03360 0.00000 -0.09239 -0.09228 2.26075 D25 -0.64862 -0.01360 0.00000 -0.03758 -0.03755 -0.68617 D26 0.00079 -0.00138 0.00000 -0.00333 -0.00326 -0.00247 D27 -3.14115 -0.00240 0.00000 -0.00600 -0.00596 3.13608 D28 -3.13978 0.00321 0.00000 0.00812 0.00794 -3.13184 D29 0.00146 0.00218 0.00000 0.00545 0.00524 0.00670 D30 -0.00159 -0.00263 0.00000 -0.00656 -0.00654 -0.00813 D31 3.14075 0.00020 0.00000 0.00048 0.00020 3.14095 D32 3.14035 -0.00160 0.00000 -0.00389 -0.00383 3.13652 D33 -0.00049 0.00122 0.00000 0.00314 0.00290 0.00241 D34 3.14106 0.00047 0.00000 0.00121 0.00122 -3.14090 D35 0.00083 0.00041 0.00000 0.00105 0.00106 0.00188 D36 -0.00089 -0.00056 0.00000 -0.00147 -0.00148 -0.00236 D37 -3.14112 -0.00062 0.00000 -0.00163 -0.00164 3.14042 D38 0.00051 0.00120 0.00000 0.00300 0.00257 0.00309 D39 -3.14047 0.00571 0.00000 0.01430 0.01373 -3.12674 D40 3.14138 -0.00155 0.00000 -0.00384 -0.00403 3.13735 D41 0.00040 0.00297 0.00000 0.00746 0.00713 0.00752 Item Value Threshold Converged? Maximum Force 0.137039 0.000450 NO RMS Force 0.031104 0.000300 NO Maximum Displacement 0.900644 0.001800 NO RMS Displacement 0.238399 0.001200 NO Predicted change in Energy=-8.393322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244766 -0.052781 -0.198848 2 8 0 0.036813 -0.024273 1.197913 3 6 0 1.144970 0.028959 1.973336 4 6 0 1.155006 0.012959 3.397089 5 6 0 0.111885 -0.016792 4.320332 6 6 0 0.357567 -0.083546 5.659310 7 6 0 1.630677 -0.101198 6.123533 8 6 0 2.668203 -0.055301 5.255823 9 6 0 2.422235 -0.001274 3.921045 10 1 0 3.296417 0.019833 3.261289 11 1 0 3.705523 -0.067839 5.608343 12 7 0 1.884545 -0.166781 7.579910 13 8 0 3.047499 -0.179179 7.938500 14 8 0 0.910003 -0.204607 8.307712 15 1 0 -0.490843 -0.111049 6.351663 16 7 0 -1.348997 0.027879 4.068566 17 8 0 -1.764457 0.901335 3.337489 18 8 0 -2.014998 -0.691730 4.792148 19 8 0 2.215833 0.048844 1.401468 20 1 0 -0.752191 -0.108039 -0.672721 21 1 0 0.753040 0.872874 -0.530434 22 1 0 0.831899 -0.946699 -0.485091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412444 0.000000 3 C 2.352750 1.353562 0.000000 4 C 3.709936 2.467412 1.423879 0.000000 5 C 4.521277 3.123331 2.564713 1.393329 0.000000 6 C 5.859325 4.473305 3.770817 2.400596 1.362966 7 C 6.472681 5.177650 4.180549 2.769980 2.359107 8 C 5.968793 4.836508 3.619676 2.397772 2.722386 9 C 4.660208 3.620251 2.329354 1.371350 2.344651 10 H 4.614152 3.858042 2.507514 2.145724 3.356212 11 H 6.760217 5.737005 4.447367 3.376582 3.817828 12 N 7.950532 6.645624 5.658530 4.249767 3.713444 13 O 8.607423 7.384020 6.264672 4.923704 4.662117 14 O 8.533883 7.165488 6.343034 4.921542 4.070806 15 H 6.591944 5.181418 4.676028 3.384332 2.120960 16 N 4.556030 3.188077 3.257279 2.592515 1.483091 17 O 4.177678 2.946033 3.329673 3.052217 2.308592 18 O 5.515871 4.192130 4.295404 3.534360 2.280741 19 O 2.540954 2.189729 1.214156 2.260342 3.598705 20 H 1.105229 2.031949 3.258774 4.496154 5.068090 21 H 1.106854 2.074858 2.671080 4.040603 4.973180 22 H 1.107136 2.077387 2.663416 4.012065 4.947246 6 7 8 9 10 6 C 0.000000 7 C 1.355222 0.000000 8 C 2.345770 1.353325 0.000000 9 C 2.700220 2.342542 1.358327 0.000000 10 H 3.794474 3.313877 2.092478 1.095408 0.000000 11 H 3.348380 2.138111 1.095655 2.120904 2.384055 12 N 2.455056 1.479791 2.455184 3.701864 4.547383 13 O 3.526980 2.303816 2.712189 4.069712 4.688056 14 O 2.708113 2.302325 3.525278 4.644463 5.586746 15 H 1.095404 2.133773 3.344181 3.795521 4.889876 16 N 2.335646 3.621879 4.189796 3.774229 4.715043 17 O 3.296032 4.504892 4.923782 4.322456 5.137635 18 O 2.598253 3.925845 4.748937 4.574340 5.573238 19 O 4.647569 4.760548 3.882207 2.528513 2.151148 20 H 6.428591 7.201888 6.844670 5.584896 5.646593 21 H 6.275672 6.781913 6.165235 4.833840 4.644740 22 H 6.222836 6.710204 6.093004 4.778811 4.587308 11 12 13 14 15 11 H 0.000000 12 N 2.685670 0.000000 13 O 2.423845 1.217046 0.000000 14 O 3.888473 1.216906 2.169298 0.000000 15 H 4.261910 2.674727 3.878474 2.407747 0.000000 16 N 5.284718 4.777366 5.860754 4.809104 2.443003 17 O 6.001396 5.696861 6.744756 5.751430 3.425239 18 O 5.812037 4.822201 5.982567 4.599142 2.256618 19 O 4.464369 6.191073 6.593667 7.033181 5.644121 20 H 7.702246 8.663819 9.412536 9.133476 7.029246 21 H 6.876532 8.254627 8.837093 8.904966 7.062480 22 H 6.794119 8.170715 8.743847 8.824408 7.013499 16 17 18 19 20 16 N 0.000000 17 O 1.212438 0.000000 18 O 1.218591 2.171787 0.000000 19 O 4.452175 4.507508 5.472211 0.000000 20 H 4.780634 4.257383 5.639164 3.624368 0.000000 21 H 5.126732 4.615131 6.199992 2.559500 1.802263 22 H 5.142169 4.976788 6.001590 2.542732 1.802192 21 22 21 H 0.000000 22 H 1.821845 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.445610 -0.561082 -0.177863 2 8 0 3.141269 -0.024175 -0.104208 3 6 0 2.125604 -0.913807 -0.008778 4 6 0 0.741251 -0.582297 0.024387 5 6 0 0.094122 0.651572 0.011809 6 6 0 -1.266257 0.733715 -0.005359 7 6 0 -2.022086 -0.391046 0.010837 8 6 0 -1.426902 -1.606081 0.041382 9 6 0 -0.070996 -1.687008 0.045973 10 1 0 0.360617 -2.693744 0.056614 11 1 0 -2.017717 -2.528685 0.055537 12 7 0 -3.498286 -0.288698 -0.001004 13 8 0 -4.125061 -1.331813 0.015260 14 8 0 -3.972507 0.831693 -0.027418 15 1 0 -1.735902 1.723211 -0.020908 16 7 0 0.689764 2.009706 0.027294 17 8 0 1.530661 2.242457 0.869152 18 8 0 0.120696 2.825888 -0.676249 19 8 0 2.424816 -2.090420 0.006425 20 1 0 5.142008 0.292879 -0.263378 21 1 0 4.679693 -1.129053 0.742865 22 1 0 4.549892 -1.204505 -1.072784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9855514 0.3411713 0.2591088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1094.6491977821 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.99D-06 NBF= 468 NBsUse= 465 1.00D-06 EigRej= 9.73D-07 NBFU= 465 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.012893 0.000855 -0.029353 Ang= 3.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.021570084 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0029 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 0.002423759 -0.000159856 -0.019045068 2 8 -0.009451474 -0.000392240 0.045650346 3 6 0.012943404 -0.002293494 -0.098669716 4 6 -0.029484198 0.002836394 0.033856174 5 6 -0.006464806 -0.005356208 -0.008241528 6 6 -0.029087058 -0.000320573 0.026629461 7 6 0.003490307 0.000161571 0.017636574 8 6 0.038976727 -0.000429134 0.013446513 9 6 0.032036144 -0.000100053 -0.010467703 10 1 -0.013136968 -0.000292031 0.002247496 11 1 -0.010001271 0.000063327 -0.000087730 12 7 -0.001076149 -0.000185493 0.006595355 13 8 -0.011060733 0.000036918 -0.002745632 14 8 0.009928478 0.000434933 -0.005644463 15 1 0.009555310 -0.000818646 -0.004474367 16 7 -0.003889292 0.014372994 0.007629529 17 8 0.003318487 -0.011869086 -0.002472171 18 8 -0.000822801 0.001319314 -0.017661422 19 8 -0.001406208 0.002304173 0.000414430 20 1 0.008943137 0.000808346 0.009221117 21 1 -0.002447858 -0.011188813 0.003215699 22 1 -0.003286939 0.011067656 0.002967104 ------------------------------------------------------------------- Cartesian Forces: Max 0.098669716 RMS 0.017935547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057982126 RMS 0.014034951 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-8.39D-02 R= 3.46D-01 Trust test= 3.46D-01 RLast= 3.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00617 0.00793 0.01083 0.01543 Eigenvalues --- 0.02070 0.02141 0.02184 0.02387 0.02536 Eigenvalues --- 0.02706 0.02797 0.02809 0.02826 0.02834 Eigenvalues --- 0.02838 0.02955 0.10241 0.10684 0.15923 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.22381 0.23327 0.23905 0.24597 0.24992 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31428 0.31963 0.32030 Eigenvalues --- 0.33009 0.33286 0.33353 0.34425 0.35334 Eigenvalues --- 0.40435 0.43806 0.48992 0.49828 0.50772 Eigenvalues --- 0.54301 0.54976 0.56115 0.56407 0.93421 Eigenvalues --- 0.94295 0.94620 0.94714 0.97882 1.09964 RFO step: Lambda=-4.29608335D-02 EMin= 6.17266377D-03 Quartic linear search produced a step of -0.20885. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.11458598 RMS(Int)= 0.00805723 Iteration 2 RMS(Cart)= 0.00972467 RMS(Int)= 0.00334857 Iteration 3 RMS(Cart)= 0.00014288 RMS(Int)= 0.00334676 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00334676 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00334676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66913 0.00441 -0.00048 0.00836 0.00788 2.67701 R2 2.08858 -0.01206 0.00390 -0.03762 -0.03372 2.05486 R3 2.09165 -0.01145 0.00365 -0.03558 -0.03193 2.05972 R4 2.09218 -0.01145 0.00353 -0.03515 -0.03161 2.06057 R5 2.55786 -0.02092 0.00704 -0.05520 -0.04816 2.50970 R6 2.69074 0.05619 -0.02187 0.15965 0.13778 2.82852 R7 2.29442 -0.00140 0.00011 -0.00147 -0.00136 2.29307 R8 2.63301 0.00274 -0.01764 0.07378 0.05612 2.68913 R9 2.59148 0.02898 -0.00900 0.07056 0.06155 2.65303 R10 2.57563 0.02407 -0.00732 0.05711 0.04978 2.62541 R11 2.80264 0.00361 -0.00441 0.02289 0.01848 2.82112 R12 2.56100 0.02484 -0.00439 0.04748 0.04310 2.60409 R13 2.07001 -0.01021 0.00292 -0.02990 -0.02698 2.04303 R14 2.55741 0.02840 -0.00410 0.05127 0.04719 2.60460 R15 2.79640 -0.00216 0.00057 -0.00604 -0.00548 2.79092 R16 2.56687 0.02837 -0.00566 0.05716 0.05151 2.61838 R17 2.07049 -0.00950 0.00302 -0.02894 -0.02592 2.04457 R18 2.07002 -0.01184 0.00339 -0.03474 -0.03135 2.03867 R19 2.29988 -0.01137 0.00189 -0.01637 -0.01448 2.28541 R20 2.29962 -0.01135 0.00186 -0.01622 -0.01435 2.28526 R21 2.29118 -0.00821 0.00358 -0.02148 -0.01790 2.27328 R22 2.30280 -0.01081 0.00112 -0.01260 -0.01148 2.29132 A1 1.86732 -0.00604 0.00291 -0.02809 -0.02516 1.84216 A2 1.92514 0.00134 -0.00067 0.00605 0.00540 1.93054 A3 1.92842 0.00086 -0.00127 0.00601 0.00475 1.93317 A4 1.90455 0.00324 -0.00120 0.01550 0.01432 1.91887 A5 1.90408 0.00358 -0.00125 0.01676 0.01552 1.91960 A6 1.93292 -0.00298 0.00152 -0.01615 -0.01461 1.91830 A7 2.03395 -0.00707 0.00570 -0.03624 -0.03054 2.00342 A8 2.18726 -0.05798 -0.00919 -0.10835 -0.11766 2.06960 A9 2.04081 0.02867 0.00532 0.05167 0.05687 2.09768 A10 2.05435 0.02934 0.00403 0.05762 0.06153 2.11588 A11 2.28832 -0.03529 -0.02924 0.01502 -0.01419 2.27413 A12 1.96998 0.03030 0.02342 -0.00406 0.01938 1.98936 A13 2.02464 0.00498 0.00586 -0.01091 -0.00507 2.01957 A14 2.11420 0.00746 0.00243 0.00580 0.00818 2.12238 A15 2.24505 -0.03573 -0.02222 -0.00935 -0.03156 2.21349 A16 1.92389 0.02826 0.01980 0.00345 0.02325 1.94714 A17 2.10190 -0.00833 -0.00329 -0.01168 -0.01498 2.08693 A18 2.07436 0.00688 0.00092 0.01727 0.01820 2.09256 A19 2.10686 0.00145 0.00238 -0.00557 -0.00319 2.10367 A20 2.09454 0.00587 -0.00120 0.02321 0.02204 2.11658 A21 2.09308 -0.00460 0.00101 -0.01701 -0.01602 2.07707 A22 2.09555 -0.00127 0.00018 -0.00619 -0.00602 2.08954 A23 2.08584 -0.00525 0.00217 -0.01456 -0.01236 2.07348 A24 2.11665 -0.00062 0.00041 -0.00808 -0.00768 2.10897 A25 2.08066 0.00586 -0.00258 0.02266 0.02006 2.10072 A26 2.14503 -0.00472 -0.00594 0.00829 0.00235 2.14738 A27 2.10265 -0.00397 0.00581 -0.03391 -0.02811 2.07454 A28 2.03544 0.00870 0.00015 0.02566 0.02581 2.06125 A29 2.04245 -0.00012 -0.00010 0.00003 -0.00006 2.04239 A30 2.04048 0.00169 -0.00084 0.00692 0.00608 2.04655 A31 2.20026 -0.00157 0.00094 -0.00696 -0.00602 2.19424 A32 2.05059 -0.00453 -0.00840 0.03726 0.00997 2.06056 A33 2.00398 0.01522 0.00154 0.05144 0.03408 2.03806 A34 2.20954 -0.00619 0.00868 -0.02373 -0.03416 2.17538 D1 3.12935 0.00007 -0.00021 0.00059 0.00038 3.12973 D2 -1.08437 0.00114 -0.00032 0.00600 0.00567 -1.07870 D3 1.05864 -0.00114 0.00029 -0.00622 -0.00592 1.05271 D4 -3.09699 -0.00111 -0.00435 -0.01824 -0.02254 -3.11953 D5 0.00131 0.00050 0.00339 0.00985 0.01319 0.01451 D6 -0.03766 0.00011 0.00719 0.01222 0.01938 -0.01828 D7 3.07887 -0.00017 0.01225 0.01416 0.02648 3.10535 D8 -3.13565 -0.00147 -0.00061 -0.01589 -0.01657 3.13096 D9 -0.01912 -0.00175 0.00446 -0.01396 -0.00948 -0.02860 D10 3.09353 0.00029 0.00942 0.01019 0.01979 3.11331 D11 -0.05939 -0.00102 0.01109 -0.00223 0.00917 -0.05022 D12 -0.02237 0.00031 0.00422 0.00811 0.01231 -0.01006 D13 3.10790 -0.00099 0.00589 -0.00431 0.00169 3.10959 D14 -3.10874 0.00032 -0.00642 -0.00931 -0.01530 -3.12403 D15 0.02065 0.00047 -0.00401 -0.00470 -0.00844 0.01221 D16 0.01185 -0.00061 -0.00220 -0.00730 -0.00949 0.00235 D17 3.14124 -0.00047 0.00022 -0.00268 -0.00264 3.13859 D18 0.01832 0.00008 -0.00359 -0.00315 -0.00681 0.01152 D19 -3.13526 -0.00005 -0.00130 -0.00129 -0.00268 -3.13794 D20 -3.11384 0.00154 -0.00491 0.00727 0.00265 -3.11119 D21 0.01575 0.00140 -0.00261 0.00913 0.00678 0.02253 D22 -0.87052 0.01089 0.01778 0.20209 0.21858 -0.65194 D23 2.46575 -0.01104 0.00635 -0.12205 -0.11447 2.35128 D24 2.26075 0.00964 0.01927 0.19079 0.20882 2.46957 D25 -0.68617 -0.01229 0.00784 -0.13336 -0.12423 -0.81040 D26 -0.00247 -0.00034 0.00068 -0.00309 -0.00242 -0.00488 D27 3.13608 -0.00024 0.00124 -0.00107 0.00017 3.13624 D28 -3.13184 -0.00024 -0.00166 -0.00514 -0.00672 -3.13856 D29 0.00670 -0.00014 -0.00109 -0.00312 -0.00413 0.00257 D30 -0.00813 0.00027 0.00137 0.00411 0.00547 -0.00265 D31 3.14095 0.00023 -0.00004 0.00163 0.00166 -3.14057 D32 3.13652 0.00018 0.00080 0.00211 0.00289 3.13941 D33 0.00241 0.00014 -0.00061 -0.00037 -0.00092 0.00149 D34 -3.14090 -0.00010 -0.00026 -0.00159 -0.00183 3.14045 D35 0.00188 -0.00019 -0.00022 -0.00271 -0.00291 -0.00103 D36 -0.00236 0.00001 0.00031 0.00048 0.00076 -0.00160 D37 3.14042 -0.00008 0.00034 -0.00064 -0.00032 3.14010 D38 0.00309 0.00029 -0.00054 0.00120 0.00077 0.00386 D39 -3.12674 0.00022 -0.00287 -0.00287 -0.00568 -3.13242 D40 3.13735 0.00030 0.00084 0.00350 0.00444 -3.14139 D41 0.00752 0.00024 -0.00149 -0.00056 -0.00201 0.00551 Item Value Threshold Converged? Maximum Force 0.057982 0.000450 NO RMS Force 0.014035 0.000300 NO Maximum Displacement 0.491624 0.001800 NO RMS Displacement 0.117605 0.001200 NO Predicted change in Energy=-2.601547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137109 -0.014162 -0.150437 2 8 0 0.048856 -0.004822 1.263396 3 6 0 1.217466 0.013282 1.894113 4 6 0 1.223699 -0.004683 3.390779 5 6 0 0.142223 -0.019841 4.315541 6 6 0 0.357787 -0.068979 5.687142 7 6 0 1.647306 -0.090332 6.172573 8 6 0 2.732160 -0.069618 5.322655 9 6 0 2.508662 -0.029714 3.955796 10 1 0 3.365809 -0.022550 3.300738 11 1 0 3.741671 -0.087555 5.711446 12 7 0 1.862095 -0.135691 7.633061 13 8 0 3.007901 -0.154535 8.019569 14 8 0 0.879086 -0.150857 8.337258 15 1 0 -0.484472 -0.082779 6.364819 16 7 0 -1.313705 0.038610 3.990700 17 8 0 -1.662025 0.739724 3.077333 18 8 0 -2.035546 -0.740401 4.575749 19 8 0 2.252320 0.035798 1.260865 20 1 0 -0.890005 -0.041052 -0.506420 21 1 0 0.631685 0.888128 -0.509986 22 1 0 0.675315 -0.896376 -0.498316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416615 0.000000 3 C 2.312598 1.328075 0.000000 4 C 3.704183 2.430230 1.496786 0.000000 5 C 4.465984 3.053610 2.649634 1.423027 0.000000 6 C 5.842005 4.434984 3.890100 2.455040 1.389306 7 C 6.501304 5.163563 4.301246 2.815166 2.391404 8 C 6.057400 4.866405 3.749142 2.451900 2.779303 9 C 4.741903 3.646955 2.433017 1.403923 2.393647 10 H 4.726011 3.892718 2.568122 2.144075 3.379547 11 H 6.881854 5.781771 4.577532 3.425280 3.861238 12 N 7.973279 6.624016 5.776959 4.292047 3.738624 13 O 8.660840 7.377278 6.383966 4.963016 4.685090 14 O 8.521160 7.123912 6.454111 4.960623 4.090762 15 H 6.545199 5.129818 4.784666 3.430578 2.143886 16 N 4.388241 3.049040 3.286813 2.607719 1.492871 17 O 3.771435 2.602274 3.196748 2.996631 2.316336 18 O 5.252112 3.982147 4.282674 3.545154 2.308591 19 O 2.543302 2.203840 1.213439 2.365636 3.713038 20 H 1.087387 2.003751 3.194831 4.433647 4.931253 21 H 1.089958 2.069283 2.624536 4.045190 4.934541 22 H 1.090406 2.071460 2.616319 4.027518 4.921964 6 7 8 9 10 6 C 0.000000 7 C 1.378028 0.000000 8 C 2.402186 1.378295 0.000000 9 C 2.761407 2.379015 1.385586 0.000000 10 H 3.839958 3.347430 2.119404 1.078820 0.000000 11 H 3.384022 2.144530 1.081939 2.146151 2.440698 12 N 2.460486 1.476893 2.469687 3.735178 4.587262 13 O 3.531379 2.294936 2.712304 4.096227 4.734225 14 O 2.702142 2.297756 3.539536 4.676260 5.618433 15 H 1.081127 2.140442 3.381272 3.842533 4.921065 16 N 2.383983 3.680324 4.260849 3.823137 4.730500 17 O 3.397756 4.606645 5.000537 4.331093 5.090195 18 O 2.722874 4.066428 4.872252 4.641039 5.596034 19 O 4.815824 4.950438 4.091393 2.707887 2.324724 20 H 6.318067 7.144881 6.862871 5.609138 5.710231 21 H 6.276581 6.829749 6.272876 4.930384 4.777696 22 H 6.248624 6.789348 6.228791 4.894014 4.736575 11 12 13 14 15 11 H 0.000000 12 N 2.688443 0.000000 13 O 2.422878 1.209386 0.000000 14 O 3.885008 1.209310 2.152392 0.000000 15 H 4.276354 2.667885 3.865231 2.398841 0.000000 16 N 5.341695 4.835584 5.911460 4.872042 2.517698 17 O 6.068185 5.825841 6.858105 5.909077 3.587577 18 O 5.923871 4.990434 6.135103 4.794954 2.457452 19 O 4.694789 6.386436 6.803470 7.210822 5.792620 20 H 7.753478 8.592680 9.375448 9.019555 6.883322 21 H 7.023544 8.298874 8.915540 8.911477 7.032170 22 H 6.972651 8.252659 8.862599 8.869312 7.007829 16 17 18 19 20 16 N 0.000000 17 O 1.202966 0.000000 18 O 1.212516 2.139051 0.000000 19 O 4.490940 4.372318 5.475102 0.000000 20 H 4.517738 3.748187 5.256405 3.606024 0.000000 21 H 4.976183 4.260515 5.969165 2.547320 1.782955 22 H 4.998166 4.574412 5.754932 2.539805 1.783780 21 22 21 H 0.000000 22 H 1.785075 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.403678 -0.473346 -0.117115 2 8 0 3.058004 -0.034382 -0.059933 3 6 0 2.155650 -1.008217 -0.025494 4 6 0 0.705305 -0.639670 0.006788 5 6 0 0.080804 0.638840 0.027172 6 6 0 -1.301922 0.773832 0.023233 7 6 0 -2.095211 -0.352910 0.012858 8 6 0 -1.543801 -1.616038 0.000526 9 6 0 -0.163967 -1.742048 -0.004572 10 1 0 0.255481 -2.735817 -0.022958 11 1 0 -2.173355 -2.495909 -0.008521 12 7 0 -3.563633 -0.194982 0.015684 13 8 0 -4.225136 -1.207364 0.005088 14 8 0 -3.999366 0.933030 0.028245 15 1 0 -1.747194 1.758928 0.035685 16 7 0 0.761537 1.966394 0.080706 17 8 0 1.754629 2.066452 0.752186 18 8 0 0.351655 2.821241 -0.675223 19 8 0 2.509980 -2.168767 -0.028541 20 1 0 5.004483 0.432329 -0.151692 21 1 0 4.656148 -1.053296 0.770537 22 1 0 4.577759 -1.070464 -1.012733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0076842 0.3326214 0.2547045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1089.2587373417 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.01D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.96D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.004896 -0.000307 0.011943 Ang= -1.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.038568657 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0033 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 -0.004255619 -0.000242694 -0.010603456 2 8 -0.000779528 -0.003824885 0.021082152 3 6 0.009723300 0.001907625 -0.031616236 4 6 -0.010203160 0.002150971 0.020469388 5 6 0.007309104 0.004487318 0.005997713 6 6 -0.002284635 -0.000105727 -0.003423872 7 6 0.000087779 0.000141272 -0.003765240 8 6 0.002024791 0.000091619 -0.001389524 9 6 -0.004703073 -0.001108471 0.000475304 10 1 -0.001468196 -0.000248057 -0.004351108 11 1 -0.001309244 0.000098842 0.001232025 12 7 -0.000687384 0.000252944 -0.000810271 13 8 0.001936413 -0.000057715 0.000004934 14 8 -0.001430013 0.000070500 0.000299861 15 1 -0.000023673 -0.000836502 0.000103161 16 7 0.004692676 -0.021275445 -0.028156230 17 8 0.001303198 0.014913736 0.004398535 18 8 0.002823448 0.003410772 0.011202342 19 8 -0.005228434 -0.000105959 0.015800041 20 1 0.000289516 0.000164608 0.001235381 21 1 0.001141217 -0.001371142 0.000892599 22 1 0.001041518 0.001486392 0.000922501 ------------------------------------------------------------------- Cartesian Forces: Max 0.031616236 RMS 0.008128732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020876084 RMS 0.005321784 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-02 DEPred=-2.60D-02 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3383D+00 Trust test= 6.53D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00617 0.00782 0.01435 0.01543 Eigenvalues --- 0.02071 0.02155 0.02200 0.02409 0.02538 Eigenvalues --- 0.02706 0.02797 0.02811 0.02826 0.02834 Eigenvalues --- 0.02838 0.02980 0.10220 0.10776 0.15718 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16058 Eigenvalues --- 0.21368 0.22461 0.23635 0.24612 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26929 0.31963 0.32002 0.32155 Eigenvalues --- 0.33270 0.33342 0.33607 0.34424 0.35782 Eigenvalues --- 0.40799 0.44522 0.48415 0.50074 0.50811 Eigenvalues --- 0.54700 0.56005 0.56392 0.56995 0.92772 Eigenvalues --- 0.94478 0.94624 0.94742 0.97918 1.13098 RFO step: Lambda=-2.35620474D-02 EMin= 6.17265536D-03 Quartic linear search produced a step of -0.14086. Iteration 1 RMS(Cart)= 0.15302460 RMS(Int)= 0.03271421 Iteration 2 RMS(Cart)= 0.04412174 RMS(Int)= 0.01119530 Iteration 3 RMS(Cart)= 0.00419502 RMS(Int)= 0.01039905 Iteration 4 RMS(Cart)= 0.00005410 RMS(Int)= 0.01039897 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.01039897 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01039897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67701 0.00743 -0.00111 0.02132 0.02021 2.69722 R2 2.05486 -0.00069 0.00475 -0.03116 -0.02641 2.02846 R3 2.05972 -0.00091 0.00450 -0.03018 -0.02568 2.03404 R4 2.06057 -0.00098 0.00445 -0.03014 -0.02568 2.03489 R5 2.50970 -0.00414 0.00678 -0.04839 -0.04161 2.46809 R6 2.82852 0.00226 -0.01941 0.12158 0.10218 2.93069 R7 2.29307 -0.01270 0.00019 -0.01242 -0.01223 2.28084 R8 2.68913 -0.01988 -0.00791 0.01172 0.00381 2.69294 R9 2.65303 -0.00860 -0.00867 0.03910 0.03044 2.68347 R10 2.62541 -0.00621 -0.00701 0.03298 0.02595 2.65135 R11 2.82112 -0.00598 -0.00260 0.00130 -0.00130 2.81981 R12 2.60409 0.00035 -0.00607 0.03946 0.03338 2.63748 R13 2.04303 0.00010 0.00380 -0.02337 -0.01957 2.02347 R14 2.60460 0.00035 -0.00665 0.04396 0.03732 2.64192 R15 2.79092 -0.00053 0.00077 -0.00608 -0.00531 2.78561 R16 2.61838 -0.00170 -0.00726 0.04331 0.03607 2.65445 R17 2.04457 -0.00078 0.00365 -0.02454 -0.02089 2.02368 R18 2.03867 0.00147 0.00442 -0.02377 -0.01935 2.01932 R19 2.28541 0.00183 0.00204 -0.01094 -0.00890 2.27650 R20 2.28526 0.00134 0.00202 -0.01130 -0.00927 2.27599 R21 2.27328 0.00498 0.00252 -0.01031 -0.00779 2.26549 R22 2.29132 0.00153 0.00162 -0.00884 -0.00722 2.28410 A1 1.84216 -0.00057 0.00354 -0.02280 -0.01927 1.82289 A2 1.93054 -0.00088 -0.00076 -0.00051 -0.00129 1.92925 A3 1.93317 -0.00086 -0.00067 -0.00078 -0.00148 1.93169 A4 1.91887 0.00157 -0.00202 0.02132 0.01929 1.93816 A5 1.91960 0.00173 -0.00219 0.02347 0.02127 1.94087 A6 1.91830 -0.00091 0.00206 -0.01980 -0.01778 1.90052 A7 2.00342 0.00493 0.00430 -0.01007 -0.00577 1.99765 A8 2.06960 -0.01713 0.01657 -0.16334 -0.14711 1.92249 A9 2.09768 0.02088 -0.00801 0.11940 0.11101 2.20869 A10 2.11588 -0.00376 -0.00867 0.04364 0.03466 2.15054 A11 2.27413 -0.00714 0.00200 -0.04092 -0.03906 2.23508 A12 1.98936 0.00050 -0.00273 0.02659 0.02365 2.01301 A13 2.01957 0.00662 0.00071 0.01385 0.01441 2.03398 A14 2.12238 0.00256 -0.00115 0.01266 0.01147 2.13385 A15 2.21349 -0.01170 0.00445 -0.06978 -0.06534 2.14815 A16 1.94714 0.00913 -0.00328 0.05685 0.05353 2.00067 A17 2.08693 -0.00421 0.00211 -0.02795 -0.02587 2.06106 A18 2.09256 0.00220 -0.00256 0.02359 0.02102 2.11358 A19 2.10367 0.00201 0.00045 0.00431 0.00476 2.10843 A20 2.11658 0.00128 -0.00310 0.02864 0.02555 2.14213 A21 2.07707 -0.00079 0.00226 -0.01919 -0.01694 2.06013 A22 2.08954 -0.00049 0.00085 -0.00945 -0.00861 2.08092 A23 2.07348 -0.00354 0.00174 -0.01839 -0.01661 2.05687 A24 2.10897 0.00011 0.00108 -0.01073 -0.00968 2.09929 A25 2.10072 0.00343 -0.00283 0.02910 0.02624 2.12697 A26 2.14738 -0.00272 -0.00033 -0.00896 -0.00925 2.13813 A27 2.07454 -0.00306 0.00396 -0.03999 -0.03606 2.03848 A28 2.06125 0.00578 -0.00364 0.04891 0.04524 2.10649 A29 2.04239 -0.00048 0.00001 -0.00162 -0.00161 2.04078 A30 2.04655 -0.00044 -0.00086 0.00382 0.00296 2.04952 A31 2.19424 0.00092 0.00085 -0.00220 -0.00135 2.19289 A32 2.06056 -0.00097 -0.00140 0.02311 -0.03272 2.02784 A33 2.03806 -0.00545 -0.00480 0.03263 -0.02672 2.01134 A34 2.17538 0.00940 0.00481 0.02140 -0.03575 2.13963 D1 3.12973 0.00017 -0.00005 0.00322 0.00316 3.13289 D2 -1.07870 0.00123 -0.00080 0.01504 0.01422 -1.06448 D3 1.05271 -0.00111 0.00083 -0.01096 -0.01009 1.04262 D4 -3.11953 0.00110 0.00318 0.01771 0.02170 -3.09782 D5 0.01451 -0.00135 -0.00186 -0.02518 -0.02786 -0.01336 D6 -0.01828 -0.00235 -0.00273 -0.04931 -0.05174 -0.07002 D7 3.10535 -0.00391 -0.00373 -0.08374 -0.08689 3.01846 D8 3.13096 0.00002 0.00233 -0.00628 -0.00453 3.12643 D9 -0.02860 -0.00154 0.00133 -0.04072 -0.03968 -0.06828 D10 3.11331 -0.00230 -0.00279 -0.04688 -0.04930 3.06401 D11 -0.05022 -0.00259 -0.00129 -0.06312 -0.06375 -0.11397 D12 -0.01006 -0.00067 -0.00173 -0.01205 -0.01386 -0.02392 D13 3.10959 -0.00096 -0.00024 -0.02829 -0.02832 3.08128 D14 -3.12403 0.00149 0.00215 0.02922 0.03205 -3.09198 D15 0.01221 0.00106 0.00119 0.02111 0.02310 0.03531 D16 0.00235 0.00003 0.00134 -0.00056 0.00052 0.00287 D17 3.13859 -0.00039 0.00037 -0.00867 -0.00843 3.13016 D18 0.01152 0.00078 0.00096 0.01626 0.01718 0.02870 D19 -3.13794 0.00046 0.00038 0.00890 0.00908 -3.12886 D20 -3.11119 0.00127 -0.00037 0.03165 0.03185 -3.07935 D21 0.02253 0.00095 -0.00095 0.02429 0.02374 0.04628 D22 -0.65194 -0.01335 -0.03079 -0.37081 -0.38833 -1.04027 D23 2.35128 0.00982 0.01612 0.20855 0.21137 2.56265 D24 2.46957 -0.01365 -0.02941 -0.38598 -0.40210 2.06747 D25 -0.81040 0.00951 0.01750 0.19338 0.19760 -0.61279 D26 -0.00488 -0.00031 0.00034 -0.00788 -0.00751 -0.01239 D27 3.13624 -0.00039 -0.00002 -0.00947 -0.00947 3.12677 D28 -3.13856 0.00001 0.00095 -0.00057 0.00049 -3.13806 D29 0.00257 -0.00007 0.00058 -0.00215 -0.00147 0.00110 D30 -0.00265 -0.00025 -0.00077 -0.00411 -0.00485 -0.00751 D31 -3.14057 0.00011 -0.00023 0.00260 0.00242 -3.13815 D32 3.13941 -0.00016 -0.00041 -0.00251 -0.00286 3.13655 D33 0.00149 0.00020 0.00013 0.00420 0.00441 0.00591 D34 3.14045 -0.00001 0.00026 -0.00095 -0.00070 3.13975 D35 -0.00103 -0.00002 0.00041 -0.00185 -0.00145 -0.00248 D36 -0.00160 -0.00009 -0.00011 -0.00249 -0.00259 -0.00419 D37 3.14010 -0.00011 0.00005 -0.00340 -0.00334 3.13677 D38 0.00386 0.00040 -0.00011 0.00842 0.00841 0.01227 D39 -3.13242 0.00085 0.00080 0.01673 0.01795 -3.11448 D40 -3.14139 0.00004 -0.00063 0.00166 0.00093 -3.14046 D41 0.00551 0.00049 0.00028 0.00996 0.01047 0.01598 Item Value Threshold Converged? Maximum Force 0.020876 0.000450 NO RMS Force 0.005322 0.000300 NO Maximum Displacement 0.602147 0.001800 NO RMS Displacement 0.163352 0.001200 NO Predicted change in Energy=-1.696913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012515 -0.122231 -0.058714 2 8 0 0.110584 -0.071197 1.364308 3 6 0 1.327144 0.070880 1.817720 4 6 0 1.325078 0.050842 3.368445 5 6 0 0.203338 -0.017592 4.244669 6 6 0 0.345565 -0.120314 5.636693 7 6 0 1.636514 -0.120173 6.167173 8 6 0 2.781632 -0.036966 5.369484 9 6 0 2.607697 0.040155 3.977756 10 1 0 3.451965 0.080428 3.323960 11 1 0 3.753938 -0.043277 5.818237 12 7 0 1.784024 -0.208917 7.631168 13 8 0 2.906969 -0.209181 8.067329 14 8 0 0.776197 -0.274067 8.287388 15 1 0 -0.510404 -0.182143 6.277042 16 7 0 -1.208508 0.058968 3.767770 17 8 0 -1.515246 1.058366 3.180963 18 8 0 -2.003437 -0.592542 4.403825 19 8 0 2.335571 0.146078 1.158791 20 1 0 -1.036100 -0.248111 -0.250487 21 1 0 0.378486 0.790950 -0.495441 22 1 0 0.581873 -0.948359 -0.449706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427310 0.000000 3 C 2.299249 1.306057 0.000000 4 C 3.673989 2.346583 1.550856 0.000000 5 C 4.308882 2.882352 2.675976 1.425045 0.000000 6 C 5.705137 4.279124 3.947734 2.476629 1.403036 7 C 6.434209 5.039679 4.364625 2.821191 2.400112 8 C 6.094310 4.814260 3.839556 2.476574 2.813038 9 C 4.801502 3.616363 2.511277 1.420030 2.419818 10 H 4.828393 3.876603 2.604556 2.127558 3.378001 11 H 6.967284 5.754328 4.680438 3.451044 3.883753 12 N 7.891771 6.487904 5.838082 4.295220 3.742132 13 O 8.626587 7.264248 6.452278 4.964827 4.686049 14 O 8.382343 6.957961 6.502240 4.960124 4.091152 15 H 6.357581 4.953069 4.829716 3.447204 2.160335 16 N 4.020660 2.744736 3.198807 2.564875 1.492181 17 O 3.771388 2.686908 3.303444 3.019553 2.289692 18 O 4.919300 3.738924 4.268588 3.544711 2.285992 19 O 2.636456 2.244997 1.206966 2.431612 3.754444 20 H 1.073413 1.988404 3.156606 4.331421 4.668595 21 H 1.076367 2.067302 2.601763 4.046407 4.811763 22 H 1.076816 2.069342 2.595284 4.016097 4.800706 6 7 8 9 10 6 C 0.000000 7 C 1.395692 0.000000 8 C 2.452095 1.398043 0.000000 9 C 2.809816 2.400510 1.404674 0.000000 10 H 3.877983 3.379343 2.155759 1.068578 0.000000 11 H 3.414074 2.147360 1.070887 2.169839 2.515533 12 N 2.460680 1.474082 2.477903 3.753385 4.627936 13 O 3.532234 2.287482 2.706240 4.108083 4.783351 14 O 2.689845 2.293281 3.548541 4.693192 5.649868 15 H 1.070772 2.150620 3.417929 3.880553 4.948738 16 N 2.437244 3.726040 4.300687 3.822024 4.681606 17 O 3.298866 4.498889 4.944951 4.320914 5.064583 18 O 2.694583 4.072072 4.913049 4.673800 5.601822 19 O 4.907412 5.063937 4.238209 2.834049 2.436925 20 H 6.048490 6.953100 6.797334 5.589132 5.746942 21 H 6.199561 6.841287 6.392019 5.053965 4.953680 22 H 6.147012 6.751389 6.287492 4.968253 4.851432 11 12 13 14 15 11 H 0.000000 12 N 2.682297 0.000000 13 O 2.409003 1.204674 0.000000 14 O 3.875166 1.204402 2.143087 0.000000 15 H 4.291201 2.664353 3.858017 2.388573 0.000000 16 N 5.370358 4.894166 5.957790 4.947414 2.615708 17 O 5.994426 5.682915 6.711128 5.753405 3.483429 18 O 5.953959 4.990769 6.138429 4.786424 2.430333 19 O 4.874224 6.505528 6.941225 7.309245 5.865475 20 H 7.734071 8.371089 9.205183 8.728139 6.548996 21 H 7.207784 8.307650 8.984126 8.856101 6.899534 22 H 7.082958 8.203199 8.859591 8.765229 6.857791 16 17 18 19 20 16 N 0.000000 17 O 1.198845 0.000000 18 O 1.208695 2.111687 0.000000 19 O 4.401688 4.444124 5.468345 0.000000 20 H 4.033660 3.702879 4.766235 3.675543 0.000000 21 H 4.607528 4.144114 5.620536 2.642447 1.772204 22 H 4.691192 4.648292 5.510645 2.619258 1.774225 21 22 21 H 0.000000 22 H 1.751758 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.328504 -0.271309 -0.284951 2 8 0 2.927662 -0.021162 -0.174138 3 6 0 2.199583 -1.091091 0.001756 4 6 0 0.696166 -0.712979 0.045564 5 6 0 0.115676 0.587649 -0.000816 6 6 0 -1.272429 0.787102 -0.044338 7 6 0 -2.099329 -0.336613 -0.006141 8 6 0 -1.599989 -1.640838 0.058525 9 6 0 -0.205589 -1.809514 0.076084 10 1 0 0.225316 -2.787066 0.100002 11 1 0 -2.270760 -2.475266 0.082910 12 7 0 -3.557872 -0.124798 -0.032668 13 8 0 -4.252671 -1.108405 -0.000869 14 8 0 -3.952575 1.011961 -0.083394 15 1 0 -1.688394 1.772696 -0.090493 16 7 0 0.923227 1.841816 0.038305 17 8 0 1.609270 1.999251 1.008762 18 8 0 0.471285 2.765856 -0.596394 19 8 0 2.597199 -2.229067 0.062417 20 1 0 4.762998 0.699192 -0.431781 21 1 0 4.702410 -0.730278 0.613997 22 1 0 4.534033 -0.920320 -1.119262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0109019 0.3347096 0.2580354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1090.4332890061 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.16D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.59D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002204 0.001551 0.002969 Ang= -0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.031233186 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0034 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 -0.005090300 -0.000361134 0.000793065 2 8 -0.002783358 -0.002961180 -0.009578303 3 6 0.014541879 -0.002506055 0.028105046 4 6 0.010267875 0.000782681 0.014744036 5 6 0.024729295 -0.011440876 -0.014495280 6 6 0.015469179 0.002100901 -0.018669516 7 6 -0.000820301 0.001949053 -0.017587089 8 6 -0.023331652 -0.000087966 -0.013293498 9 6 -0.024220709 -0.001292425 0.009146359 10 1 0.008235211 0.000553713 -0.005415565 11 1 0.005922915 -0.000001844 0.002801368 12 7 -0.000373963 0.000591456 -0.006409732 13 8 0.009980026 -0.000125099 0.003436468 14 8 -0.008587262 -0.000498831 0.004703592 15 1 -0.005572767 -0.001095111 0.003481859 16 7 -0.002765846 0.033568966 0.057446893 17 8 0.003383003 0.009584075 -0.032207941 18 8 -0.003976225 -0.029967877 -0.009650493 19 8 -0.013854731 0.001234441 0.009828349 20 1 -0.007912029 -0.000860580 -0.003966963 21 1 0.002516322 0.007897309 -0.001867633 22 1 0.004243439 -0.007063614 -0.001345021 ------------------------------------------------------------------- Cartesian Forces: Max 0.057446893 RMS 0.013620897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027745803 RMS 0.009292206 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 7.34D-03 DEPred=-1.70D-02 R=-4.32D-01 Trust test=-4.32D-01 RLast= 7.06D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61178. Iteration 1 RMS(Cart)= 0.09544226 RMS(Int)= 0.00906112 Iteration 2 RMS(Cart)= 0.01056538 RMS(Int)= 0.00246391 Iteration 3 RMS(Cart)= 0.00025333 RMS(Int)= 0.00245213 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00245213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69722 0.00682 -0.01236 0.00000 -0.01236 2.68486 R2 2.02846 0.00852 0.01615 0.00000 0.01615 2.04461 R3 2.03404 0.00832 0.01571 0.00000 0.01571 2.04975 R4 2.03489 0.00816 0.01571 0.00000 0.01571 2.05060 R5 2.46809 0.01425 0.02545 0.00000 0.02545 2.49354 R6 2.93069 -0.02203 -0.06251 0.00000 -0.06251 2.86818 R7 2.28084 -0.01686 0.00748 0.00000 0.00748 2.28832 R8 2.69294 -0.02709 -0.00233 0.00000 -0.00233 2.69061 R9 2.68347 -0.02512 -0.01862 0.00000 -0.01862 2.66484 R10 2.65135 -0.02195 -0.01587 0.00000 -0.01587 2.63549 R11 2.81981 -0.00112 0.00080 0.00000 0.00080 2.82061 R12 2.63748 -0.01459 -0.02042 0.00000 -0.02042 2.61706 R13 2.02347 0.00661 0.01197 0.00000 0.01197 2.03544 R14 2.64192 -0.01628 -0.02283 0.00000 -0.02283 2.61909 R15 2.78561 0.00183 0.00325 0.00000 0.00325 2.78886 R16 2.65445 -0.02026 -0.02207 0.00000 -0.02207 2.63238 R17 2.02368 0.00655 0.01278 0.00000 0.01278 2.03646 R18 2.01932 0.00984 0.01184 0.00000 0.01184 2.03116 R19 2.27650 0.01053 0.00545 0.00000 0.00545 2.28195 R20 2.27599 0.00979 0.00567 0.00000 0.00567 2.28166 R21 2.26549 0.02290 0.00476 0.00000 0.00476 2.27025 R22 2.28410 0.01368 0.00442 0.00000 0.00442 2.28852 A1 1.82289 0.00452 0.01179 0.00000 0.01179 1.83468 A2 1.92925 -0.00261 0.00079 0.00000 0.00080 1.93005 A3 1.93169 -0.00269 0.00090 0.00000 0.00091 1.93260 A4 1.93816 -0.00063 -0.01180 0.00000 -0.01180 1.92636 A5 1.94087 -0.00045 -0.01302 0.00000 -0.01301 1.92786 A6 1.90052 0.00179 0.01088 0.00000 0.01089 1.91141 A7 1.99765 0.00784 0.00353 0.00000 0.00353 2.00118 A8 1.92249 0.01467 0.09000 0.00000 0.09009 2.01258 A9 2.20869 -0.00652 -0.06791 0.00000 -0.06782 2.14087 A10 2.15054 -0.00812 -0.02120 0.00000 -0.02112 2.12943 A11 2.23508 -0.00441 0.02389 0.00000 0.02393 2.25901 A12 2.01301 -0.00276 -0.01447 0.00000 -0.01442 1.99859 A13 2.03398 0.00714 -0.00882 0.00000 -0.00878 2.02520 A14 2.13385 -0.00072 -0.00702 0.00000 -0.00701 2.12684 A15 2.14815 0.00161 0.03998 0.00000 0.03998 2.18812 A16 2.00067 -0.00092 -0.03275 0.00000 -0.03274 1.96794 A17 2.06106 -0.00227 0.01583 0.00000 0.01583 2.07689 A18 2.11358 0.00060 -0.01286 0.00000 -0.01286 2.10072 A19 2.10843 0.00166 -0.00291 0.00000 -0.00291 2.10552 A20 2.14213 -0.00032 -0.01563 0.00000 -0.01563 2.12650 A21 2.06013 0.00083 0.01036 0.00000 0.01037 2.07049 A22 2.08092 -0.00051 0.00527 0.00000 0.00527 2.08619 A23 2.05687 -0.00017 0.01016 0.00000 0.01015 2.06703 A24 2.09929 0.00001 0.00592 0.00000 0.00593 2.10522 A25 2.12697 0.00016 -0.01605 0.00000 -0.01605 2.11092 A26 2.13813 -0.00368 0.00566 0.00000 0.00565 2.14378 A27 2.03848 0.00262 0.02206 0.00000 0.02207 2.06055 A28 2.10649 0.00106 -0.02768 0.00000 -0.02767 2.07882 A29 2.04078 -0.00001 0.00098 0.00000 0.00098 2.04177 A30 2.04952 -0.00085 -0.00181 0.00000 -0.00181 2.04770 A31 2.19289 0.00087 0.00083 0.00000 0.00083 2.19372 A32 2.02784 0.00334 0.02002 0.00000 0.03391 2.06175 A33 2.01134 0.00843 0.01635 0.00000 0.03024 2.04158 A34 2.13963 0.01105 0.02187 0.00000 0.03584 2.17547 D1 3.13289 0.00015 -0.00194 0.00000 -0.00194 3.13096 D2 -1.06448 0.00069 -0.00870 0.00000 -0.00869 -1.07317 D3 1.04262 -0.00057 0.00617 0.00000 0.00617 1.04879 D4 -3.09782 -0.00064 -0.01328 0.00000 -0.01349 -3.11131 D5 -0.01336 -0.00032 0.01705 0.00000 0.01726 0.00390 D6 -0.07002 -0.00190 0.03165 0.00000 0.03158 -0.03844 D7 3.01846 -0.00244 0.05316 0.00000 0.05302 3.07148 D8 3.12643 -0.00223 0.00277 0.00000 0.00291 3.12934 D9 -0.06828 -0.00277 0.02427 0.00000 0.02435 -0.04393 D10 3.06401 -0.00186 0.03016 0.00000 0.03008 3.09409 D11 -0.11397 -0.00305 0.03900 0.00000 0.03885 -0.07512 D12 -0.02392 -0.00105 0.00848 0.00000 0.00850 -0.01543 D13 3.08128 -0.00224 0.01732 0.00000 0.01727 3.09855 D14 -3.09198 0.00128 -0.01961 0.00000 -0.01977 -3.11175 D15 0.03531 0.00094 -0.01413 0.00000 -0.01432 0.02099 D16 0.00287 0.00048 -0.00032 0.00000 -0.00026 0.00261 D17 3.13016 0.00013 0.00516 0.00000 0.00519 3.13536 D18 0.02870 0.00088 -0.01051 0.00000 -0.01050 0.01820 D19 -3.12886 0.00034 -0.00556 0.00000 -0.00551 -3.13437 D20 -3.07935 0.00192 -0.01948 0.00000 -0.01962 -3.09897 D21 0.04628 0.00139 -0.01453 0.00000 -0.01463 0.03165 D22 -1.04027 0.02327 0.23757 0.00000 0.23694 -0.80333 D23 2.56265 -0.02664 -0.12931 0.00000 -0.12867 2.43398 D24 2.06747 0.02217 0.24599 0.00000 0.24535 2.31282 D25 -0.61279 -0.02775 -0.12089 0.00000 -0.12025 -0.73305 D26 -0.01239 -0.00027 0.00459 0.00000 0.00458 -0.00781 D27 3.12677 -0.00032 0.00580 0.00000 0.00579 3.13256 D28 -3.13806 0.00027 -0.00030 0.00000 -0.00033 -3.13839 D29 0.00110 0.00022 0.00090 0.00000 0.00088 0.00197 D30 -0.00751 -0.00023 0.00297 0.00000 0.00296 -0.00455 D31 -3.13815 0.00000 -0.00148 0.00000 -0.00149 -3.13964 D32 3.13655 -0.00018 0.00175 0.00000 0.00174 3.13828 D33 0.00591 0.00006 -0.00270 0.00000 -0.00272 0.00319 D34 3.13975 -0.00013 0.00043 0.00000 0.00043 3.14018 D35 -0.00248 0.00002 0.00089 0.00000 0.00089 -0.00159 D36 -0.00419 -0.00018 0.00158 0.00000 0.00158 -0.00261 D37 3.13677 -0.00004 0.00204 0.00000 0.00204 3.13881 D38 0.01227 0.00012 -0.00515 0.00000 -0.00517 0.00710 D39 -3.11448 0.00047 -0.01098 0.00000 -0.01108 -3.12555 D40 -3.14046 -0.00012 -0.00057 0.00000 -0.00055 -3.14101 D41 0.01598 0.00023 -0.00641 0.00000 -0.00646 0.00952 Item Value Threshold Converged? Maximum Force 0.027746 0.000450 NO RMS Force 0.009292 0.000300 NO Maximum Displacement 0.351894 0.001800 NO RMS Displacement 0.100037 0.001200 NO Predicted change in Energy=-5.165535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085766 -0.055105 -0.117235 2 8 0 0.070447 -0.033679 1.303288 3 6 0 1.262265 0.032151 1.865771 4 6 0 1.265438 0.014388 3.383441 5 6 0 0.167875 -0.020743 4.289730 6 6 0 0.354911 -0.089055 5.670081 7 6 0 1.645225 -0.101603 6.172917 8 6 0 2.753997 -0.057385 5.342520 9 6 0 2.549697 -0.004455 3.965607 10 1 0 3.401940 0.015113 3.310940 11 1 0 3.749514 -0.069943 5.754970 12 7 0 1.833689 -0.162358 7.635374 13 8 0 2.970924 -0.173357 8.041292 14 8 0 0.840584 -0.196506 8.321232 15 1 0 -0.493053 -0.121137 6.333471 16 7 0 -1.272832 0.043020 3.904813 17 8 0 -1.608705 0.872152 3.102934 18 8 0 -2.034327 -0.682830 4.504704 19 8 0 2.287153 0.075158 1.222266 20 1 0 -0.953854 -0.120560 -0.409722 21 1 0 0.531340 0.853552 -0.507545 22 1 0 0.637402 -0.915224 -0.482474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420767 0.000000 3 C 2.307396 1.319527 0.000000 4 C 3.694751 2.399448 1.517777 0.000000 5 C 4.407864 2.988059 2.660087 1.423811 0.000000 6 C 5.793670 4.376399 3.912896 2.463429 1.394639 7 C 6.480747 5.118381 4.326205 2.817599 2.394889 8 C 6.076874 4.849474 3.784319 2.461494 2.792443 9 C 4.768974 3.638059 2.463357 1.410174 2.403829 10 H 4.770149 3.889973 2.582056 2.137731 3.379126 11 H 6.921421 5.775320 4.617651 3.435389 3.870076 12 N 7.947936 6.574260 5.801093 4.293377 3.740097 13 O 8.654461 7.337096 6.410836 4.963820 4.685574 14 O 8.473338 7.061951 6.473258 4.960519 4.091019 15 H 6.476960 5.062403 4.802602 3.437054 2.150299 16 N 4.246444 2.928859 3.253388 2.591422 1.492603 17 O 3.755067 2.622748 3.237074 3.012498 2.315595 18 O 5.123587 3.885941 4.282836 3.554123 2.309603 19 O 2.580181 2.220854 1.210926 2.391291 3.729594 20 H 1.081962 1.997784 3.179995 4.396766 4.832503 21 H 1.084682 2.068506 2.615641 4.047576 4.889820 22 H 1.085130 2.070630 2.608108 4.025408 4.877959 6 7 8 9 10 6 C 0.000000 7 C 1.384887 0.000000 8 C 2.421551 1.385961 0.000000 9 C 2.780193 2.387409 1.392994 0.000000 10 H 3.854968 3.360145 2.133636 1.074844 0.000000 11 H 3.395718 2.145626 1.077648 2.155382 2.470086 12 N 2.460596 1.475802 2.472885 3.742298 4.603437 13 O 3.531752 2.292041 2.709959 4.100875 4.753685 14 O 2.697411 2.296021 3.543053 4.682886 5.631016 15 H 1.077107 2.144387 3.395495 3.857295 4.932061 16 N 2.404821 3.698685 4.276966 3.823307 4.712426 17 O 3.371936 4.578324 4.991288 4.336467 5.087666 18 O 2.723809 4.081650 4.901139 4.665200 5.609384 19 O 4.852173 4.995223 4.148736 2.757025 2.368315 20 H 6.219153 7.077196 6.844008 5.606411 5.730154 21 H 6.251616 6.839710 6.324024 4.981870 4.850171 22 H 6.214201 6.780259 6.256710 4.926641 4.785205 11 12 13 14 15 11 H 0.000000 12 N 2.686046 0.000000 13 O 2.417471 1.207557 0.000000 14 O 3.881184 1.207404 2.148779 0.000000 15 H 4.282133 2.666530 3.862450 2.394882 0.000000 16 N 5.353485 4.858986 5.930156 4.901903 2.556048 17 O 6.052384 5.784747 6.815679 5.862736 3.559167 18 O 5.949085 5.003353 6.149761 4.802865 2.456709 19 O 4.764972 6.433506 6.857727 7.249943 5.821726 20 H 7.754202 8.514441 9.318064 8.913771 6.758919 21 H 7.101309 8.308749 8.949231 8.896378 6.985621 22 H 7.021784 8.239986 8.868500 8.835331 6.954540 16 17 18 19 20 16 N 0.000000 17 O 1.201366 0.000000 18 O 1.211033 2.136371 0.000000 19 O 4.457644 4.398843 5.479428 0.000000 20 H 4.329402 3.708512 5.063116 3.633980 0.000000 21 H 4.835381 4.197106 5.836587 2.584767 1.778837 22 H 4.880115 4.592915 5.662516 2.570734 1.780135 21 22 21 H 0.000000 22 H 1.772130 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.377799 -0.398716 -0.179087 2 8 0 3.007414 -0.030770 -0.106701 3 6 0 2.168917 -1.045633 -0.016562 4 6 0 0.698505 -0.671222 0.020214 5 6 0 0.092996 0.617404 0.013842 6 6 0 -1.292031 0.779865 -0.004190 7 6 0 -2.100085 -0.344795 0.005822 8 6 0 -1.570498 -1.625456 0.024040 9 6 0 -0.185053 -1.770256 0.026764 10 1 0 0.237360 -2.758615 0.025767 11 1 0 -2.217750 -2.487059 0.029769 12 7 0 -3.564670 -0.163342 -0.001705 13 8 0 -4.240790 -1.163842 0.005842 14 8 0 -3.982762 0.969290 -0.014648 15 1 0 -1.724399 1.766320 -0.015372 16 7 0 0.826142 1.916768 0.058724 17 8 0 1.715396 2.038075 0.857343 18 8 0 0.408994 2.807541 -0.647754 19 8 0 2.538426 -2.198567 0.006867 20 1 0 4.917122 0.535867 -0.258623 21 1 0 4.677177 -0.932400 0.716508 22 1 0 4.563462 -1.019051 -1.049846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0080506 0.3330413 0.2556037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1089.1436388136 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.71D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000696 0.000534 0.001992 Ang= -0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001458 -0.001043 -0.000974 Ang= 0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.043082339 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0034 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 -0.004962357 -0.000380040 -0.006178674 2 8 0.000519132 -0.003476278 0.009821680 3 6 0.010152908 -0.000106426 -0.007695921 4 6 -0.002130487 0.001459821 0.016930935 5 6 0.011283356 -0.002218737 -0.002037895 6 6 0.004373626 0.000335127 -0.009625035 7 6 -0.000335551 0.000805837 -0.009333874 8 6 -0.008205768 0.000128184 -0.005715779 9 6 -0.012429283 -0.001001895 0.003649368 10 1 0.002282011 0.000010866 -0.004772494 11 1 0.001492966 0.000019570 0.001699534 12 7 -0.000611971 0.000328405 -0.002930255 13 8 0.005067528 -0.000115524 0.001214776 14 8 -0.004134690 -0.000056504 0.002042348 15 1 -0.002216760 -0.000879515 0.001400319 16 7 -0.000466443 0.003981979 0.002492811 17 8 0.003419395 0.007561485 -0.005659860 18 8 0.004104603 -0.007340612 0.001999401 19 8 -0.008717942 0.000652875 0.013580073 20 1 -0.002628144 -0.000051581 -0.000974859 21 1 0.002017831 0.002159251 0.000028340 22 1 0.002126039 -0.001816288 0.000065059 ------------------------------------------------------------------- Cartesian Forces: Max 0.016930935 RMS 0.005242369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022373618 RMS 0.004790506 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00617 0.00709 0.01543 0.02070 Eigenvalues --- 0.02151 0.02196 0.02255 0.02421 0.02643 Eigenvalues --- 0.02740 0.02798 0.02810 0.02827 0.02834 Eigenvalues --- 0.02837 0.10188 0.10803 0.11046 0.15310 Eigenvalues --- 0.15999 0.16000 0.16000 0.16018 0.16091 Eigenvalues --- 0.20460 0.22490 0.23764 0.24707 0.24978 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25262 0.26788 0.31963 0.32018 0.32239 Eigenvalues --- 0.33267 0.33348 0.33705 0.34431 0.35729 Eigenvalues --- 0.41846 0.44879 0.47689 0.50136 0.50867 Eigenvalues --- 0.54688 0.56018 0.56403 0.58280 0.93105 Eigenvalues --- 0.94466 0.94615 0.94727 0.97746 1.09256 RFO step: Lambda=-1.12947011D-02 EMin= 6.17243668D-03 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.17366655 RMS(Int)= 0.01445381 Iteration 2 RMS(Cart)= 0.02137163 RMS(Int)= 0.00068161 Iteration 3 RMS(Cart)= 0.00054583 RMS(Int)= 0.00050788 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00050788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68486 0.00704 0.00001 0.02215 0.02216 2.70702 R2 2.04461 0.00278 -0.00002 0.00584 0.00582 2.05043 R3 2.04975 0.00263 -0.00002 0.00519 0.00517 2.05492 R4 2.05060 0.00251 -0.00002 0.00472 0.00470 2.05530 R5 2.49354 0.00159 -0.00003 -0.00019 -0.00022 2.49333 R6 2.86818 -0.00867 0.00007 -0.01492 -0.01485 2.85334 R7 2.28832 -0.01457 -0.00001 -0.01944 -0.01945 2.26886 R8 2.69061 -0.02237 0.00000 -0.06052 -0.06038 2.63023 R9 2.66484 -0.01548 0.00002 -0.03374 -0.03357 2.63127 R10 2.63549 -0.01260 0.00002 -0.02625 -0.02626 2.60923 R11 2.82061 -0.00632 0.00000 -0.02290 -0.02290 2.79771 R12 2.61706 -0.00565 0.00002 -0.00687 -0.00700 2.61006 R13 2.03544 0.00264 -0.00001 0.00633 0.00631 2.04175 R14 2.61909 -0.00639 0.00003 -0.00687 -0.00697 2.61211 R15 2.78886 0.00036 0.00000 0.00013 0.00012 2.78898 R16 2.63238 -0.00908 0.00003 -0.01464 -0.01459 2.61779 R17 2.03646 0.00203 -0.00002 0.00372 0.00371 2.04017 R18 2.03116 0.00471 -0.00001 0.01353 0.01351 2.04468 R19 2.28195 0.00517 -0.00001 0.00608 0.00607 2.28803 R20 2.28166 0.00458 -0.00001 0.00526 0.00525 2.28691 R21 2.27025 0.00804 -0.00001 0.01174 0.01173 2.28198 R22 2.28852 0.00281 -0.00001 0.00364 0.00363 2.29216 A1 1.83468 0.00135 -0.00001 0.00648 0.00646 1.84114 A2 1.93005 -0.00168 0.00000 -0.01209 -0.01218 1.91787 A3 1.93260 -0.00151 0.00000 -0.01086 -0.01095 1.92165 A4 1.92636 0.00085 0.00001 0.01152 0.01153 1.93788 A5 1.92786 0.00091 0.00002 0.01291 0.01292 1.94078 A6 1.91141 0.00012 -0.00001 -0.00728 -0.00746 1.90395 A7 2.00118 0.00572 0.00000 0.02728 0.02727 2.02845 A8 2.01258 -0.00493 -0.00011 -0.05466 -0.05612 1.95646 A9 2.14087 0.01030 0.00008 0.07384 0.07238 2.21325 A10 2.12943 -0.00541 0.00003 -0.02137 -0.02255 2.10688 A11 2.25901 -0.00513 -0.00003 -0.03310 -0.03372 2.22529 A12 1.99859 -0.00163 0.00002 0.00265 0.00192 2.00051 A13 2.02520 0.00673 0.00001 0.02886 0.02858 2.05377 A14 2.12684 0.00120 0.00001 0.00471 0.00474 2.13158 A15 2.18812 -0.00543 -0.00005 -0.04197 -0.04219 2.14594 A16 1.96794 0.00421 0.00004 0.03662 0.03643 2.00437 A17 2.07689 -0.00339 -0.00002 -0.02012 -0.02037 2.05652 A18 2.10072 0.00145 0.00002 0.00963 0.00966 2.11038 A19 2.10552 0.00194 0.00000 0.01027 0.01028 2.11580 A20 2.12650 0.00061 0.00002 0.01248 0.01224 2.13874 A21 2.07049 -0.00014 -0.00001 -0.00615 -0.00604 2.06446 A22 2.08619 -0.00047 -0.00001 -0.00634 -0.00623 2.07997 A23 2.06703 -0.00214 -0.00001 -0.00892 -0.00906 2.05797 A24 2.10522 0.00004 -0.00001 -0.00611 -0.00611 2.09911 A25 2.11092 0.00210 0.00002 0.01494 0.01497 2.12589 A26 2.14378 -0.00302 -0.00001 -0.01764 -0.01752 2.12626 A27 2.06055 -0.00090 -0.00003 -0.01670 -0.01688 2.04367 A28 2.07882 0.00393 0.00003 0.03417 0.03401 2.11284 A29 2.04177 -0.00031 0.00000 -0.00188 -0.00188 2.03989 A30 2.04770 -0.00062 0.00000 -0.00265 -0.00265 2.04506 A31 2.19372 0.00093 0.00000 0.00453 0.00452 2.19824 A32 2.06175 -0.00385 0.00000 -0.01563 -0.01572 2.04603 A33 2.04158 -0.00574 0.00001 -0.02607 -0.02616 2.01542 A34 2.17547 0.00987 0.00000 0.04395 0.04385 2.21932 D1 3.13096 0.00018 0.00000 0.00589 0.00589 3.13685 D2 -1.07317 0.00109 0.00001 0.01707 0.01695 -1.05623 D3 1.04879 -0.00091 -0.00001 -0.00760 -0.00748 1.04130 D4 -3.11131 0.00067 0.00002 0.04141 0.04335 -3.06797 D5 0.00390 -0.00114 -0.00002 -0.05195 -0.05390 -0.05000 D6 -0.03844 -0.00243 -0.00004 -0.10841 -0.10791 -0.14635 D7 3.07148 -0.00372 -0.00006 -0.17205 -0.17043 2.90105 D8 3.12934 -0.00089 0.00000 -0.01732 -0.01900 3.11034 D9 -0.04393 -0.00218 -0.00003 -0.08095 -0.08153 -0.12546 D10 3.09409 -0.00240 -0.00004 -0.10563 -0.10554 2.98856 D11 -0.07512 -0.00311 -0.00005 -0.13615 -0.13562 -0.21075 D12 -0.01543 -0.00097 -0.00001 -0.04078 -0.04091 -0.05633 D13 3.09855 -0.00167 -0.00002 -0.07130 -0.07100 3.02755 D14 -3.11175 0.00158 0.00002 0.07067 0.07154 -3.04021 D15 0.02099 0.00114 0.00002 0.04844 0.04962 0.07061 D16 0.00261 0.00027 0.00000 0.01485 0.01441 0.01702 D17 3.13536 -0.00017 -0.00001 -0.00737 -0.00751 3.12784 D18 0.01820 0.00096 0.00001 0.03937 0.03905 0.05725 D19 -3.13437 0.00046 0.00001 0.01717 0.01682 -3.11755 D20 -3.09897 0.00172 0.00002 0.06746 0.06799 -3.03098 D21 0.03165 0.00122 0.00002 0.04526 0.04576 0.07740 D22 -0.80333 -0.00023 -0.00028 -0.19618 -0.19648 -0.99981 D23 2.43398 -0.00384 0.00016 -0.22320 -0.22306 2.21092 D24 2.31282 -0.00091 -0.00029 -0.22461 -0.22489 2.08793 D25 -0.73305 -0.00451 0.00015 -0.25162 -0.25147 -0.98452 D26 -0.00781 -0.00032 -0.00001 -0.01110 -0.01111 -0.01892 D27 3.13256 -0.00041 -0.00001 -0.01696 -0.01690 3.11565 D28 -3.13839 0.00018 0.00000 0.01116 0.01119 -3.12720 D29 0.00197 0.00009 0.00000 0.00531 0.00540 0.00738 D30 -0.00455 -0.00028 0.00000 -0.01367 -0.01350 -0.01805 D31 -3.13964 0.00007 0.00000 0.00180 0.00204 -3.13761 D32 3.13828 -0.00019 0.00000 -0.00776 -0.00766 3.13062 D33 0.00319 0.00016 0.00000 0.00771 0.00788 0.01106 D34 3.14018 -0.00005 0.00000 -0.00240 -0.00246 3.13772 D35 -0.00159 -0.00001 0.00000 -0.00074 -0.00081 -0.00240 D36 -0.00261 -0.00013 0.00000 -0.00810 -0.00804 -0.01065 D37 3.13881 -0.00010 0.00000 -0.00644 -0.00639 3.13242 D38 0.00710 0.00032 0.00001 0.01140 0.01171 0.01881 D39 -3.12555 0.00079 0.00001 0.03410 0.03474 -3.09081 D40 -3.14101 -0.00004 0.00000 -0.00420 -0.00417 3.13801 D41 0.00952 0.00043 0.00001 0.01850 0.01887 0.02839 Item Value Threshold Converged? Maximum Force 0.022374 0.000450 NO RMS Force 0.004791 0.000300 NO Maximum Displacement 0.763228 0.001800 NO RMS Displacement 0.184599 0.001200 NO Predicted change in Energy=-7.564768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002632 -0.226582 -0.016611 2 8 0 0.095706 -0.114263 1.408438 3 6 0 1.294826 0.141135 1.896011 4 6 0 1.306314 0.139045 3.405886 5 6 0 0.210860 0.066485 4.261449 6 6 0 0.353385 -0.105457 5.624010 7 6 0 1.634393 -0.136720 6.139479 8 6 0 2.759037 -0.025265 5.343596 9 6 0 2.575960 0.100898 3.976280 10 1 0 3.420782 0.144729 3.301692 11 1 0 3.743661 -0.058083 5.785184 12 7 0 1.797619 -0.286559 7.598618 13 8 0 2.931411 -0.315046 8.022496 14 8 0 0.788857 -0.371248 8.261768 15 1 0 -0.511292 -0.181267 6.267405 16 7 0 -1.185046 0.237360 3.798755 17 8 0 -1.457548 1.269422 3.234109 18 8 0 -1.947859 -0.656024 4.100821 19 8 0 2.317587 0.240871 1.275102 20 1 0 -1.041131 -0.439405 -0.222959 21 1 0 0.310028 0.706866 -0.482076 22 1 0 0.645214 -1.029296 -0.371078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432496 0.000000 3 C 2.337329 1.319411 0.000000 4 C 3.680592 2.349369 1.509920 0.000000 5 C 4.293140 2.861049 2.603046 1.391859 0.000000 6 C 5.652814 4.223449 3.852933 2.426506 1.380742 7 C 6.369314 4.975018 4.266090 2.766986 2.365319 8 C 6.030765 4.752549 3.749326 2.427370 2.769958 9 C 4.761559 3.576558 2.443449 1.392411 2.382478 10 H 4.778363 3.835051 2.548654 2.117041 3.351246 11 H 6.905397 5.697950 4.600233 3.411829 3.849411 12 N 7.824148 6.422190 5.740683 4.242820 3.712027 13 O 8.556449 7.199118 6.357698 4.915305 4.657514 14 O 8.316889 6.893086 6.406357 4.909965 4.065495 15 H 6.305159 4.897193 4.740790 3.405082 2.146333 16 N 4.022790 2.734516 3.127212 2.524061 1.480485 17 O 3.864885 2.767716 3.261763 2.991018 2.299145 18 O 4.576252 3.423242 4.001457 3.421215 2.282080 19 O 2.691850 2.254031 1.200632 2.360780 3.658822 20 H 1.085041 2.014838 3.206830 4.360461 4.683303 21 H 1.087416 2.072252 2.635370 4.053548 4.787583 22 H 1.087616 2.075071 2.632792 4.008432 4.780136 6 7 8 9 10 6 C 0.000000 7 C 1.381184 0.000000 8 C 2.423268 1.382271 0.000000 9 C 2.774426 2.371168 1.385275 0.000000 10 H 3.855474 3.365030 2.153179 1.081995 0.000000 11 H 3.394436 2.140261 1.079611 2.158919 2.512591 12 N 2.453098 1.475867 2.465303 3.725220 4.613484 13 O 3.527447 2.293427 2.700035 4.083040 4.768319 14 O 2.686643 2.296530 3.537943 4.667126 5.638761 15 H 1.080449 2.149957 3.401883 3.854866 4.935882 16 N 2.411607 3.683498 4.243971 3.767665 4.633497 17 O 3.298696 4.469732 4.889349 4.264440 5.006755 18 O 2.814063 4.154315 4.908892 4.588397 5.486540 19 O 4.784458 4.926610 4.101018 2.717115 2.309404 20 H 6.020236 6.908738 6.752727 5.568563 5.716034 21 H 6.160035 6.805186 6.361770 5.037716 4.930485 22 H 6.072867 6.645488 6.175259 4.889237 4.750931 11 12 13 14 15 11 H 0.000000 12 N 2.669798 0.000000 13 O 2.394023 1.210772 0.000000 14 O 3.868127 1.210183 2.156606 0.000000 15 H 4.283962 2.667262 3.866580 2.388297 0.000000 16 N 5.322155 4.858985 5.923711 4.917843 2.592957 17 O 5.943300 5.662696 6.685966 5.745911 3.492962 18 O 5.965569 5.138064 6.269217 4.988406 2.642576 19 O 4.739609 6.366742 6.798025 7.178107 5.753594 20 H 7.690086 8.322195 9.153364 8.680098 6.517069 21 H 7.187039 8.276317 8.957884 8.823062 6.857028 22 H 6.960113 8.086763 8.728627 8.659081 6.791621 16 17 18 19 20 16 N 0.000000 17 O 1.207574 0.000000 18 O 1.212957 2.167703 0.000000 19 O 4.317091 4.375759 5.194530 0.000000 20 H 4.080797 3.878764 4.423138 3.740047 0.000000 21 H 4.558639 4.153411 5.287576 2.708343 1.790728 22 H 4.726708 4.764775 5.182783 2.668345 1.792671 21 22 21 H 0.000000 22 H 1.771702 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.270554 -0.334309 -0.447849 2 8 0 2.878997 -0.049576 -0.261999 3 6 0 2.109726 -1.076619 0.045001 4 6 0 0.651504 -0.691950 0.119004 5 6 0 0.109234 0.588766 0.064394 6 6 0 -1.250507 0.806845 -0.035589 7 6 0 -2.083673 -0.294484 -0.011532 8 6 0 -1.604427 -1.587374 0.085581 9 6 0 -0.232002 -1.767978 0.138685 10 1 0 0.199776 -2.759656 0.167951 11 1 0 -2.289039 -2.422073 0.097576 12 7 0 -3.540694 -0.070867 -0.084120 13 8 0 -4.246976 -1.054116 -0.065269 14 8 0 -3.920841 1.075647 -0.158516 15 1 0 -1.648778 1.809219 -0.098806 16 7 0 0.929164 1.816057 0.179751 17 8 0 1.600747 1.940286 1.175631 18 8 0 0.788690 2.623317 -0.714599 19 8 0 2.446326 -2.225435 0.136864 20 1 0 4.730530 0.616914 -0.694653 21 1 0 4.689670 -0.744565 0.467851 22 1 0 4.400546 -1.054523 -1.252399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0300047 0.3389461 0.2651886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.5425037338 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.03D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.41D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000011 0.003071 0.012112 Ang= -1.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.048694117 A.U. after 18 cycles NFock= 18 Conv=0.22D-08 -V/T= 2.0032 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 0.000760314 0.000670706 -0.000567497 2 8 -0.001264147 0.000548039 -0.004121561 3 6 0.004188745 -0.007403058 0.011165495 4 6 0.003389519 0.002789355 0.000997201 5 6 -0.000152816 0.002062619 -0.002164135 6 6 -0.000652821 0.002285991 -0.000348585 7 6 0.000129973 -0.000060772 -0.001312262 8 6 -0.002026051 -0.000041386 -0.001485354 9 6 0.000861152 -0.002174765 0.000766162 10 1 0.000386895 0.000309389 0.001080302 11 1 0.000231914 0.000291438 0.000576301 12 7 0.000478462 -0.000470904 -0.001109776 13 8 -0.000629529 -0.000041628 0.001392855 14 8 0.000600287 0.000003830 0.001199956 15 1 -0.000064809 -0.000438046 0.000656763 16 7 0.002188798 -0.003738511 0.003771533 17 8 -0.000107220 -0.002531423 0.000203851 18 8 -0.000871810 0.003950497 -0.004021119 19 8 -0.007627450 0.003879347 -0.006988488 20 1 0.000120308 0.000076409 -0.000189100 21 1 -0.000266888 0.001095893 0.000023636 22 1 0.000327174 -0.001063020 0.000473822 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165495 RMS 0.002672939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011719121 RMS 0.002590783 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -5.61D-03 DEPred=-7.56D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 4.2426D-01 1.7479D+00 Trust test= 7.42D-01 RLast= 5.83D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00617 0.00850 0.01543 0.02052 Eigenvalues --- 0.02112 0.02182 0.02228 0.02573 0.02727 Eigenvalues --- 0.02797 0.02811 0.02826 0.02834 0.02836 Eigenvalues --- 0.03151 0.10369 0.10787 0.11138 0.15468 Eigenvalues --- 0.15995 0.15996 0.16000 0.16006 0.16049 Eigenvalues --- 0.21438 0.22425 0.23665 0.24502 0.24929 Eigenvalues --- 0.24968 0.24984 0.24999 0.25000 0.25000 Eigenvalues --- 0.25313 0.27798 0.31963 0.32004 0.32352 Eigenvalues --- 0.33264 0.33353 0.33829 0.34422 0.35756 Eigenvalues --- 0.42567 0.46621 0.47436 0.50180 0.51000 Eigenvalues --- 0.54512 0.56060 0.56391 0.56938 0.93689 Eigenvalues --- 0.94426 0.94626 0.95510 0.95564 1.04212 RFO step: Lambda=-3.55545954D-03 EMin= 6.17086231D-03 Quartic linear search produced a step of -0.05469. Iteration 1 RMS(Cart)= 0.05938073 RMS(Int)= 0.00279481 Iteration 2 RMS(Cart)= 0.00470017 RMS(Int)= 0.00066287 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00066284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70702 0.00014 -0.00121 0.00362 0.00240 2.70943 R2 2.05043 -0.00010 -0.00032 0.00425 0.00393 2.05436 R3 2.05492 0.00085 -0.00028 0.00674 0.00646 2.06138 R4 2.05530 0.00084 -0.00026 0.00658 0.00632 2.06161 R5 2.49333 0.00162 0.00001 0.00779 0.00780 2.50113 R6 2.85334 0.00024 0.00081 -0.01628 -0.01547 2.83787 R7 2.26886 -0.00256 0.00106 -0.00597 -0.00491 2.26395 R8 2.63023 -0.00201 0.00330 -0.01971 -0.01640 2.61384 R9 2.63127 0.00066 0.00184 -0.01149 -0.00965 2.62162 R10 2.60923 -0.00059 0.00144 -0.01112 -0.00968 2.59955 R11 2.79771 -0.00139 0.00125 -0.00972 -0.00847 2.78924 R12 2.61006 -0.00013 0.00038 -0.00621 -0.00583 2.60423 R13 2.04175 0.00048 -0.00035 0.00528 0.00493 2.04669 R14 2.61211 0.00016 0.00038 -0.00617 -0.00579 2.60632 R15 2.78898 0.00157 -0.00001 0.00484 0.00483 2.79382 R16 2.61779 -0.00025 0.00080 -0.00860 -0.00781 2.60998 R17 2.04017 0.00044 -0.00020 0.00458 0.00438 2.04455 R18 2.04468 -0.00036 -0.00074 0.00478 0.00404 2.04871 R19 2.28803 -0.00011 -0.00033 0.00260 0.00226 2.29029 R20 2.28691 0.00017 -0.00029 0.00271 0.00242 2.28933 R21 2.28198 -0.00222 -0.00064 0.00173 0.00108 2.28307 R22 2.29216 -0.00338 -0.00020 -0.00157 -0.00177 2.29039 A1 1.84114 0.00039 -0.00035 0.00548 0.00513 1.84628 A2 1.91787 -0.00038 0.00067 -0.00487 -0.00420 1.91367 A3 1.92165 -0.00099 0.00060 -0.00794 -0.00734 1.91431 A4 1.93788 -0.00015 -0.00063 -0.00029 -0.00091 1.93697 A5 1.94078 0.00006 -0.00071 0.00087 0.00017 1.94095 A6 1.90395 0.00101 0.00041 0.00634 0.00674 1.91070 A7 2.02845 -0.00400 -0.00149 -0.00708 -0.00857 2.01988 A8 1.95646 0.00234 0.00307 0.01747 0.01745 1.97391 A9 2.21325 -0.01172 -0.00396 -0.03269 -0.03970 2.17355 A10 2.10688 0.00998 0.00123 0.03051 0.02862 2.13550 A11 2.22529 -0.00988 0.00184 -0.03806 -0.03620 2.18909 A12 2.00051 0.00931 -0.00010 0.02918 0.02905 2.02955 A13 2.05377 0.00057 -0.00156 0.00748 0.00594 2.05971 A14 2.13158 0.00164 -0.00026 0.00561 0.00536 2.13694 A15 2.14594 -0.00443 0.00231 -0.01772 -0.01543 2.13051 A16 2.00437 0.00278 -0.00199 0.01147 0.00944 2.01381 A17 2.05652 -0.00145 0.00111 -0.00772 -0.00661 2.04991 A18 2.11038 0.00126 -0.00053 0.00584 0.00530 2.11568 A19 2.11580 0.00021 -0.00056 0.00210 0.00152 2.11732 A20 2.13874 -0.00004 -0.00067 0.00001 -0.00066 2.13808 A21 2.06446 0.00008 0.00033 0.00074 0.00107 2.06552 A22 2.07997 -0.00004 0.00034 -0.00076 -0.00042 2.07955 A23 2.05797 0.00135 0.00050 0.00540 0.00589 2.06386 A24 2.09911 -0.00109 0.00033 -0.00583 -0.00549 2.09362 A25 2.12589 -0.00026 -0.00082 0.00043 -0.00039 2.12550 A26 2.12626 -0.00205 0.00096 -0.01085 -0.00989 2.11637 A27 2.04367 0.00213 0.00092 0.00940 0.01033 2.05400 A28 2.11284 -0.00007 -0.00186 0.00148 -0.00038 2.11245 A29 2.03989 0.00134 0.00010 0.00461 0.00462 2.04450 A30 2.04506 0.00084 0.00014 0.00205 0.00209 2.04715 A31 2.19824 -0.00217 -0.00025 -0.00662 -0.00696 2.19128 A32 2.04603 -0.00202 0.00086 -0.01076 -0.00993 2.03610 A33 2.01542 0.00618 0.00143 0.01399 0.01539 2.03082 A34 2.21932 -0.00397 -0.00240 -0.00219 -0.00462 2.21471 D1 3.13685 -0.00005 -0.00032 0.00011 -0.00021 3.13664 D2 -1.05623 -0.00020 -0.00093 0.00036 -0.00057 -1.05679 D3 1.04130 0.00018 0.00041 0.00011 0.00052 1.04182 D4 -3.06797 -0.00368 -0.00237 -0.09070 -0.09093 3.12429 D5 -0.05000 0.00273 0.00295 0.05468 0.05549 0.00549 D6 -0.14635 0.00054 0.00590 -0.00397 0.00301 -0.14333 D7 2.90105 0.00065 0.00932 -0.02116 -0.01080 2.89025 D8 3.11034 -0.00372 0.00104 -0.13430 -0.13431 2.97603 D9 -0.12546 -0.00361 0.00446 -0.15150 -0.14812 -0.27358 D10 2.98856 0.00087 0.00577 -0.01852 -0.01253 2.97602 D11 -0.21075 0.00071 0.00742 -0.03231 -0.02469 -0.23543 D12 -0.05633 0.00038 0.00224 -0.00178 0.00047 -0.05587 D13 3.02755 0.00021 0.00388 -0.01557 -0.01169 3.01586 D14 -3.04021 0.00031 -0.00391 0.01891 0.01524 -3.02497 D15 0.07061 0.00051 -0.00271 0.01983 0.01729 0.08790 D16 0.01702 -0.00026 -0.00079 0.00072 -0.00006 0.01695 D17 3.12784 -0.00006 0.00041 0.00163 0.00198 3.12982 D18 0.05725 -0.00043 -0.00214 -0.00210 -0.00419 0.05306 D19 -3.11755 -0.00002 -0.00092 0.00507 0.00414 -3.11341 D20 -3.03098 -0.00006 -0.00372 0.01155 0.00797 -3.02301 D21 0.07740 0.00035 -0.00250 0.01872 0.01630 0.09371 D22 -0.99981 0.00109 0.01074 -0.11184 -0.10110 -1.10091 D23 2.21092 -0.00143 0.01220 -0.12660 -0.11441 2.09652 D24 2.08793 0.00093 0.01230 -0.12481 -0.11251 1.97542 D25 -0.98452 -0.00160 0.01375 -0.13957 -0.12581 -1.11033 D26 -0.01892 0.00030 0.00061 0.00674 0.00731 -0.01160 D27 3.11565 0.00032 0.00092 0.00521 0.00609 3.12175 D28 -3.12720 -0.00013 -0.00061 -0.00053 -0.00110 -3.12830 D29 0.00738 -0.00012 -0.00030 -0.00206 -0.00232 0.00505 D30 -0.01805 -0.00012 0.00074 -0.00738 -0.00669 -0.02474 D31 -3.13761 -0.00022 -0.00011 -0.00719 -0.00729 3.13828 D32 3.13062 -0.00013 0.00042 -0.00584 -0.00546 3.12516 D33 0.01106 -0.00024 -0.00043 -0.00565 -0.00607 0.00500 D34 3.13772 0.00011 0.00013 0.01087 0.01101 -3.13446 D35 -0.00240 -0.00015 0.00004 -0.01338 -0.01333 -0.01573 D36 -0.01065 0.00012 0.00044 0.00939 0.00982 -0.00083 D37 3.13242 -0.00013 0.00035 -0.01486 -0.01451 3.11791 D38 0.01881 0.00010 -0.00064 0.00356 0.00295 0.02175 D39 -3.09081 -0.00015 -0.00190 0.00249 0.00066 -3.09015 D40 3.13801 0.00020 0.00023 0.00329 0.00350 3.14151 D41 0.02839 -0.00005 -0.00103 0.00221 0.00121 0.02960 Item Value Threshold Converged? Maximum Force 0.011719 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.333486 0.001800 NO RMS Displacement 0.060952 0.001200 NO Predicted change in Energy=-1.985634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031286 -0.222069 0.008960 2 8 0 0.083997 -0.195143 1.437832 3 6 0 1.289798 0.074939 1.912024 4 6 0 1.338156 0.111449 3.412537 5 6 0 0.240256 0.052339 4.251771 6 6 0 0.359892 -0.101044 5.613569 7 6 0 1.633121 -0.132143 6.139956 8 6 0 2.762383 -0.029767 5.354784 9 6 0 2.600285 0.078898 3.987498 10 1 0 3.457051 0.114255 3.324139 11 1 0 3.742551 -0.055998 5.812116 12 7 0 1.784177 -0.270541 7.604116 13 8 0 2.913264 -0.287827 8.044267 14 8 0 0.769976 -0.332453 8.263817 15 1 0 -0.513996 -0.170841 6.249545 16 7 0 -1.137160 0.236553 3.754402 17 8 0 -1.401302 1.314189 3.276333 18 8 0 -1.899125 -0.690551 3.924348 19 8 0 2.252587 0.295301 1.233968 20 1 0 -1.071352 -0.460180 -0.199358 21 1 0 0.235210 0.753911 -0.398918 22 1 0 0.636911 -0.981678 -0.399330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433767 0.000000 3 C 2.335621 1.323540 0.000000 4 C 3.683876 2.359317 1.501736 0.000000 5 C 4.260338 2.829119 2.564462 1.383182 0.000000 6 C 5.619547 4.185899 3.820619 2.417994 1.375621 7 C 6.353538 4.951134 4.246901 2.754116 2.353582 8 C 6.034849 4.748012 3.745940 2.412610 2.753998 9 C 4.779593 3.592715 2.454584 1.387302 2.374928 10 H 4.824108 3.877032 2.587006 2.120740 3.348448 11 H 6.924308 5.704274 4.609107 3.401049 3.835686 12 N 7.809266 6.396824 5.723956 4.232515 3.704883 13 O 8.558087 7.187373 6.353869 4.908494 4.652281 14 O 8.294388 6.861742 6.386037 4.904569 4.065118 15 H 6.259436 4.848791 4.704059 3.399819 2.147046 16 N 3.932127 2.654069 3.051328 2.501942 1.476003 17 O 3.861705 2.804333 3.261763 2.994957 2.288767 18 O 4.363320 3.218845 3.847682 3.374188 2.288240 19 O 2.642800 2.232684 1.198033 2.369842 3.635332 20 H 1.087121 2.021254 3.212369 4.379301 4.668569 21 H 1.090835 2.072974 2.629375 4.019507 4.703311 22 H 1.090959 2.073527 2.623939 4.027034 4.781136 6 7 8 9 10 6 C 0.000000 7 C 1.378101 0.000000 8 C 2.417439 1.379206 0.000000 9 C 2.774139 2.369182 1.381143 0.000000 10 H 3.857491 3.363965 2.151006 1.084132 0.000000 11 H 3.388780 2.136111 1.081929 2.156897 2.510085 12 N 2.453486 1.478423 2.464620 3.723985 4.611375 13 O 3.530282 2.299871 2.706045 4.085318 4.768331 14 O 2.691753 2.301289 3.538895 4.669706 5.640952 15 H 1.083060 2.150260 3.399288 3.857198 4.940496 16 N 2.410734 3.674406 4.223575 3.748024 4.615935 17 O 3.250747 4.415873 4.843805 4.247869 5.004569 18 O 2.881692 4.206840 4.920614 4.565165 5.449458 19 O 4.787514 4.963383 4.164936 2.783819 2.419158 20 H 5.997296 6.899905 6.762490 5.594755 5.766406 21 H 6.074249 6.745082 6.332918 5.028903 4.964934 22 H 6.083355 6.669063 6.207543 4.921780 4.797758 11 12 13 14 15 11 H 0.000000 12 N 2.663179 0.000000 13 O 2.392480 1.211970 0.000000 14 O 3.863090 1.211463 2.154966 0.000000 15 H 4.280505 2.669532 3.870507 2.394159 0.000000 16 N 5.303900 4.859182 5.923162 4.929073 2.603851 17 O 5.896340 5.602530 6.626849 5.683386 3.439856 18 O 5.982879 5.223391 6.347835 5.107184 2.755943 19 O 4.827302 6.412361 6.867074 7.211865 5.746937 20 H 7.711994 8.311691 9.157741 8.662109 6.479407 21 H 7.178743 8.215677 8.918776 8.746951 6.754150 22 H 7.005994 8.116469 8.772545 8.688459 6.796292 16 17 18 19 20 16 N 0.000000 17 O 1.208147 0.000000 18 O 1.212021 2.164886 0.000000 19 O 4.224503 4.308166 5.044479 0.000000 20 H 4.015219 3.916335 4.212271 3.697803 0.000000 21 H 4.404671 4.061965 5.033139 2.635612 1.794700 22 H 4.678130 4.789135 5.020998 2.628449 1.797251 21 22 21 H 0.000000 22 H 1.781469 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.250569 -0.308227 -0.413597 2 8 0 2.845450 -0.038422 -0.321212 3 6 0 2.081335 -1.072220 -0.006334 4 6 0 0.625485 -0.718751 0.097452 5 6 0 0.106424 0.562592 0.053535 6 6 0 -1.243917 0.808972 -0.037055 7 6 0 -2.090653 -0.278173 -0.019344 8 6 0 -1.629907 -1.575013 0.070806 9 6 0 -0.265139 -1.782267 0.115639 10 1 0 0.147536 -2.784518 0.138779 11 1 0 -2.332026 -2.398064 0.084458 12 7 0 -3.547185 -0.034690 -0.089812 13 8 0 -4.271916 -1.005782 -0.065004 14 8 0 -3.915767 1.118126 -0.142791 15 1 0 -1.627328 1.820171 -0.096149 16 7 0 0.960256 1.759041 0.187955 17 8 0 1.542442 1.894361 1.237892 18 8 0 0.954695 2.531740 -0.745800 19 8 0 2.488852 -2.179181 0.203067 20 1 0 4.716174 0.636913 -0.681467 21 1 0 4.619258 -0.666410 0.548533 22 1 0 4.429655 -1.066754 -1.176983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0590093 0.3374513 0.2670873 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5575512336 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.05D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.31D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000419 0.001822 0.003711 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.049849000 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0031 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 0.001326509 0.000471446 -0.000711203 2 8 -0.002391809 -0.004838755 0.000796397 3 6 -0.003047884 0.011858293 -0.000599405 4 6 0.002847157 -0.004803353 -0.005053319 5 6 -0.005369043 0.002243849 -0.000392942 6 6 -0.004426443 0.001308805 0.003881481 7 6 0.000621247 -0.001428776 0.002703849 8 6 0.003959165 -0.000006641 0.002400790 9 6 0.004605616 -0.001503583 -0.003155496 10 1 -0.000922094 0.000214399 0.001034714 11 1 -0.001001733 0.000128301 -0.000184365 12 7 0.000661846 0.003397182 0.002355704 13 8 -0.001840810 -0.001274037 -0.001232780 14 8 0.001266622 -0.001255943 -0.001406940 15 1 0.001216648 0.000123757 -0.000238796 16 7 -0.002596946 -0.004064282 0.001072350 17 8 0.000331000 -0.001764060 0.000163914 18 8 0.001176826 0.003673573 -0.001473982 19 8 0.003825890 -0.002288234 -0.001700568 20 1 0.001359938 0.000169651 0.000837046 21 1 -0.000397076 -0.001420623 0.000538700 22 1 -0.001204626 0.001059030 0.000364850 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858293 RMS 0.002705934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007044241 RMS 0.001670470 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.15D-03 DEPred=-1.99D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 7.1352D-01 1.0101D+00 Trust test= 5.82D-01 RLast= 3.37D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00617 0.00936 0.01543 0.01949 Eigenvalues --- 0.02096 0.02174 0.02228 0.02726 0.02795 Eigenvalues --- 0.02810 0.02825 0.02834 0.02836 0.02970 Eigenvalues --- 0.04361 0.10400 0.10786 0.11161 0.15470 Eigenvalues --- 0.15938 0.15997 0.16001 0.16006 0.16115 Eigenvalues --- 0.21735 0.22294 0.23516 0.24424 0.24928 Eigenvalues --- 0.24965 0.24996 0.24999 0.25000 0.25118 Eigenvalues --- 0.25721 0.27305 0.31963 0.32022 0.32235 Eigenvalues --- 0.33264 0.33351 0.33676 0.34432 0.35809 Eigenvalues --- 0.41890 0.44352 0.47948 0.50166 0.50804 Eigenvalues --- 0.55026 0.55988 0.56416 0.57155 0.93505 Eigenvalues --- 0.94586 0.94628 0.94774 0.96577 1.03458 RFO step: Lambda=-1.64489045D-03 EMin= 5.94747136D-03 Quartic linear search produced a step of -0.26060. Iteration 1 RMS(Cart)= 0.05063563 RMS(Int)= 0.00332089 Iteration 2 RMS(Cart)= 0.00340448 RMS(Int)= 0.00176180 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00176175 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00176175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70943 -0.00111 -0.00063 -0.00097 -0.00159 2.70783 R2 2.05436 -0.00151 -0.00102 -0.00168 -0.00271 2.05165 R3 2.06138 -0.00156 -0.00168 0.00000 -0.00169 2.05969 R4 2.06161 -0.00161 -0.00165 -0.00018 -0.00183 2.05979 R5 2.50113 0.00144 -0.00203 0.00588 0.00385 2.50498 R6 2.83787 0.00037 0.00403 -0.00495 -0.00092 2.83695 R7 2.26395 0.00362 0.00128 0.00012 0.00140 2.26535 R8 2.61384 0.00704 0.00427 0.00362 0.00788 2.62172 R9 2.62162 0.00419 0.00252 0.00234 0.00486 2.62648 R10 2.59955 0.00424 0.00252 0.00169 0.00421 2.60375 R11 2.78924 0.00083 0.00221 -0.00263 -0.00042 2.78882 R12 2.60423 0.00358 0.00152 0.00207 0.00359 2.60782 R13 2.04669 -0.00113 -0.00129 0.00011 -0.00118 2.04551 R14 2.60632 0.00335 0.00151 0.00171 0.00323 2.60955 R15 2.79382 -0.00035 -0.00126 0.00247 0.00121 2.79502 R16 2.60998 0.00391 0.00203 0.00168 0.00372 2.61371 R17 2.04455 -0.00099 -0.00114 0.00012 -0.00102 2.04353 R18 2.04871 -0.00136 -0.00105 -0.00143 -0.00248 2.04624 R19 2.29029 -0.00215 -0.00059 -0.00089 -0.00148 2.28881 R20 2.28933 -0.00175 -0.00063 -0.00043 -0.00106 2.28827 R21 2.28307 -0.00170 -0.00028 -0.00193 -0.00221 2.28085 R22 2.29039 -0.00376 0.00046 -0.00464 -0.00418 2.28621 A1 1.84628 -0.00103 -0.00134 -0.00187 -0.00321 1.84307 A2 1.91367 0.00022 0.00110 -0.00111 -0.00002 1.91365 A3 1.91431 0.00056 0.00191 -0.00194 -0.00003 1.91428 A4 1.93697 0.00025 0.00024 -0.00018 0.00006 1.93703 A5 1.94095 -0.00003 -0.00004 -0.00101 -0.00106 1.93989 A6 1.91070 0.00002 -0.00176 0.00576 0.00400 1.91470 A7 2.01988 -0.00130 0.00223 -0.01139 -0.00915 2.01072 A8 1.97391 -0.00286 -0.00455 0.00401 -0.00074 1.97317 A9 2.17355 0.00194 0.01035 -0.02558 -0.01539 2.15816 A10 2.13550 0.00103 -0.00746 0.02249 0.01479 2.15029 A11 2.18909 -0.00159 0.00943 -0.02635 -0.01696 2.17213 A12 2.02955 0.00160 -0.00757 0.02373 0.01616 2.04571 A13 2.05971 0.00005 -0.00155 0.00375 0.00216 2.06187 A14 2.13694 -0.00042 -0.00140 0.00291 0.00148 2.13842 A15 2.13051 -0.00045 0.00402 -0.00959 -0.00555 2.12496 A16 2.01381 0.00087 -0.00246 0.00646 0.00403 2.01783 A17 2.04991 -0.00052 0.00172 -0.00516 -0.00350 2.04641 A18 2.11568 0.00078 -0.00138 0.00644 0.00504 2.12072 A19 2.11732 -0.00025 -0.00040 -0.00089 -0.00131 2.11602 A20 2.13808 0.00101 0.00017 0.00187 0.00204 2.14012 A21 2.06552 -0.00041 -0.00028 -0.00021 -0.00049 2.06504 A22 2.07955 -0.00060 0.00011 -0.00165 -0.00154 2.07801 A23 2.06386 0.00047 -0.00153 0.00523 0.00370 2.06756 A24 2.09362 -0.00049 0.00143 -0.00510 -0.00368 2.08994 A25 2.12550 0.00002 0.00010 0.00000 0.00009 2.12559 A26 2.11637 -0.00057 0.00258 -0.00772 -0.00516 2.11121 A27 2.05400 0.00053 -0.00269 0.00964 0.00693 2.06093 A28 2.11245 0.00005 0.00010 -0.00160 -0.00152 2.11093 A29 2.04450 -0.00021 -0.00120 0.00446 -0.00652 2.03799 A30 2.04715 -0.00031 -0.00055 0.00256 -0.00776 2.03940 A31 2.19128 0.00058 0.00181 -0.00163 -0.00989 2.18139 A32 2.03610 -0.00098 0.00259 -0.00851 -0.00591 2.03019 A33 2.03082 0.00248 -0.00401 0.01884 0.01484 2.04565 A34 2.21471 -0.00144 0.00120 -0.01004 -0.00883 2.20588 D1 3.13664 -0.00002 0.00006 0.00077 0.00083 3.13746 D2 -1.05679 -0.00019 0.00015 -0.00110 -0.00095 -1.05774 D3 1.04182 0.00031 -0.00014 0.00408 0.00394 1.04577 D4 3.12429 0.00236 0.02370 0.00556 0.02814 -3.13076 D5 0.00549 -0.00268 -0.01446 -0.03986 -0.05320 -0.04771 D6 -0.14333 -0.00373 -0.00079 -0.09672 -0.09804 -0.24137 D7 2.89025 -0.00299 0.00281 -0.08361 -0.08137 2.80887 D8 2.97603 0.00120 0.03500 -0.05314 -0.01756 2.95847 D9 -0.27358 0.00194 0.03860 -0.04003 -0.00090 -0.27448 D10 2.97602 0.00145 0.00327 0.03244 0.03555 3.01157 D11 -0.23543 0.00151 0.00643 0.02867 0.03495 -0.20048 D12 -0.05587 0.00061 -0.00012 0.01806 0.01798 -0.03789 D13 3.01586 0.00068 0.00305 0.01428 0.01738 3.03324 D14 -3.02497 -0.00082 -0.00397 -0.01720 -0.02139 -3.04636 D15 0.08790 -0.00044 -0.00450 -0.00426 -0.00893 0.07897 D16 0.01695 -0.00026 0.00002 -0.00718 -0.00713 0.00983 D17 3.12982 0.00013 -0.00052 0.00576 0.00534 3.13516 D18 0.05306 -0.00062 0.00109 -0.02039 -0.01932 0.03374 D19 -3.11341 -0.00022 -0.00108 -0.00253 -0.00357 -3.11698 D20 -3.02301 -0.00064 -0.00208 -0.01625 -0.01840 -3.04141 D21 0.09371 -0.00023 -0.00425 0.00161 -0.00265 0.09105 D22 -1.10091 0.00057 0.02635 -0.04883 -0.02249 -1.12340 D23 2.09652 -0.00027 0.02981 -0.05372 -0.02392 2.07260 D24 1.97542 0.00059 0.02932 -0.05244 -0.02311 1.95231 D25 -1.11033 -0.00025 0.03279 -0.05733 -0.02454 -1.13487 D26 -0.01160 0.00024 -0.00191 0.01182 0.00993 -0.00167 D27 3.12175 0.00031 -0.00159 0.01348 0.01191 3.13365 D28 -3.12830 -0.00018 0.00029 -0.00617 -0.00587 -3.13416 D29 0.00505 -0.00011 0.00061 -0.00451 -0.00390 0.00116 D30 -0.02474 0.00006 0.00174 -0.00167 0.00010 -0.02464 D31 3.13828 -0.00015 0.00190 -0.00847 -0.00658 3.13170 D32 3.12516 -0.00001 0.00142 -0.00335 -0.00189 3.12327 D33 0.00500 -0.00022 0.00158 -0.01015 -0.00857 -0.00357 D34 -3.13446 -0.00141 -0.00287 -0.12167 -0.12345 3.02527 D35 -0.01573 0.00137 0.00347 0.12061 0.12300 0.10728 D36 -0.00083 -0.00134 -0.00256 -0.12006 -0.12154 -0.12236 D37 3.11791 0.00144 0.00378 0.12223 0.12492 -3.04036 D38 0.02175 -0.00008 -0.00077 -0.00077 -0.00160 0.02016 D39 -3.09015 -0.00048 -0.00017 -0.01432 -0.01455 -3.10471 D40 3.14151 0.00013 -0.00091 0.00610 0.00518 -3.13650 D41 0.02960 -0.00028 -0.00032 -0.00745 -0.00778 0.02182 Item Value Threshold Converged? Maximum Force 0.007044 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.231189 0.001800 NO RMS Displacement 0.050484 0.001200 NO Predicted change in Energy=-1.044275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031626 -0.264441 0.024357 2 8 0 0.084226 -0.226763 1.452093 3 6 0 1.276277 0.125447 1.912651 4 6 0 1.347947 0.134690 3.412160 5 6 0 0.244118 0.083673 4.251034 6 6 0 0.357663 -0.056349 5.617037 7 6 0 1.632387 -0.105376 6.143419 8 6 0 2.765548 -0.022082 5.358607 9 6 0 2.611839 0.086074 3.988322 10 1 0 3.472700 0.119821 3.332365 11 1 0 3.742346 -0.056327 5.821309 12 7 0 1.781675 -0.245028 7.608287 13 8 0 2.905453 -0.410167 8.028797 14 8 0 0.768313 -0.423121 8.246770 15 1 0 -0.515416 -0.116885 6.254012 16 7 0 -1.128561 0.264507 3.740168 17 8 0 -1.387450 1.346834 3.272903 18 8 0 -1.897469 -0.658774 3.881478 19 8 0 2.219954 0.351995 1.208943 20 1 0 -1.053533 -0.570400 -0.177670 21 1 0 0.167699 0.725565 -0.385684 22 1 0 0.681308 -0.981297 -0.382984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432925 0.000000 3 C 2.329867 1.325576 0.000000 4 C 3.679638 2.359979 1.501249 0.000000 5 C 4.249944 2.820640 2.556391 1.387354 0.000000 6 C 5.610073 4.177387 3.820913 2.424591 1.377847 7 C 6.343277 4.941667 4.251998 2.756504 2.354602 8 C 6.028030 4.742598 3.756901 2.413053 2.755995 9 C 4.777425 3.594322 2.468539 1.389874 2.382253 10 H 4.834344 3.890669 2.615319 2.126304 3.356934 11 H 6.920320 5.700959 4.625164 3.402004 3.837051 12 N 7.797720 6.385952 5.730004 4.235538 3.707192 13 O 8.527528 7.158631 6.352034 4.902656 4.647373 14 O 8.262757 6.831849 6.378088 4.901080 4.061714 15 H 6.250154 4.840461 4.702797 3.407570 2.151519 16 N 3.910282 2.635808 3.023640 2.501506 1.475782 17 O 3.871372 2.820884 3.230715 2.995177 2.283491 18 O 4.302820 3.164753 3.816274 3.373806 2.296561 19 O 2.617795 2.226077 1.198773 2.379451 3.637341 20 H 1.085689 2.017104 3.206503 4.376201 4.661022 21 H 1.089942 2.071550 2.621342 4.020664 4.681562 22 H 1.089993 2.072037 2.617024 4.011603 4.774875 6 7 8 9 10 6 C 0.000000 7 C 1.380001 0.000000 8 C 2.421956 1.380913 0.000000 9 C 2.784655 2.374957 1.383114 0.000000 10 H 3.867069 3.367416 2.150781 1.082821 0.000000 11 H 3.390841 2.134968 1.081388 2.158278 2.509697 12 N 2.455298 1.479063 2.465516 3.728665 4.612611 13 O 3.526047 2.295266 2.701869 4.081409 4.760160 14 O 2.686754 2.296012 3.534298 4.668216 5.635590 15 H 1.082436 2.150679 3.402272 3.867074 4.949456 16 N 2.415460 3.679030 4.226767 3.752867 4.621563 17 O 3.241806 4.412277 4.844738 4.253899 5.013000 18 O 2.908728 4.228771 4.932647 4.571659 5.454031 19 O 4.802725 4.990338 4.202062 2.819440 2.476329 20 H 5.986180 6.883790 6.748066 5.587611 5.769189 21 H 6.056413 6.742771 6.348596 5.051208 5.011373 22 H 6.079517 6.653249 6.183043 4.896382 4.775789 11 12 13 14 15 11 H 0.000000 12 N 2.659534 0.000000 13 O 2.387173 1.211188 0.000000 14 O 3.855161 1.210901 2.148267 0.000000 15 H 4.280120 2.669665 3.865000 2.390151 0.000000 16 N 5.306582 4.867386 5.926280 4.937654 2.615496 17 O 5.897291 5.601155 6.643388 5.702579 3.433646 18 O 5.994447 5.253226 6.350600 5.120322 2.798683 19 O 4.874252 6.442059 6.896464 7.227661 5.758022 20 H 7.697563 8.292490 9.112922 8.620440 6.470067 21 H 7.205291 8.212828 8.921249 8.729231 6.727699 22 H 6.979884 8.100205 8.719580 8.648225 6.799196 16 17 18 19 20 16 N 0.000000 17 O 1.206976 0.000000 18 O 1.209808 2.157068 0.000000 19 O 4.198489 4.273524 5.011713 0.000000 20 H 4.006513 3.961532 4.146893 3.672768 0.000000 21 H 4.349198 4.023646 4.938622 2.625669 1.792819 22 H 4.672049 4.802653 4.993972 2.584441 1.794621 21 22 21 H 0.000000 22 H 1.782464 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.224601 -0.313046 -0.489085 2 8 0 2.822319 -0.040991 -0.375663 3 6 0 2.080039 -1.062145 0.028585 4 6 0 0.618950 -0.728544 0.116209 5 6 0 0.104459 0.559411 0.081242 6 6 0 -1.247734 0.815377 0.014037 7 6 0 -2.097831 -0.271663 0.023073 8 6 0 -1.641391 -1.573043 0.093744 9 6 0 -0.276112 -1.791782 0.127936 10 1 0 0.126460 -2.796765 0.149087 11 1 0 -2.349706 -2.390058 0.107020 12 7 0 -3.554668 -0.023583 -0.037838 13 8 0 -4.269019 -0.994782 -0.153819 14 8 0 -3.907686 1.122193 -0.207713 15 1 0 -1.630273 1.826770 -0.035128 16 7 0 0.973188 1.746260 0.202207 17 8 0 1.552299 1.880778 1.252600 18 8 0 0.991454 2.515813 -0.731115 19 8 0 2.517144 -2.157833 0.241807 20 1 0 4.675252 0.614074 -0.829794 21 1 0 4.620934 -0.605440 0.483232 22 1 0 4.385724 -1.116135 -1.208231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0613660 0.3369983 0.2677987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.9235605683 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.10D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.40D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000290 -0.000171 0.001043 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.047433903 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0031 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 0.000148271 0.000136562 -0.000340526 2 8 -0.002506732 -0.000906288 0.002443911 3 6 0.000086651 -0.000525205 -0.003946713 4 6 0.000099139 -0.001653795 -0.002665393 5 6 -0.002260827 0.000624299 0.000473169 6 6 -0.002183251 0.000558312 0.001514785 7 6 0.000445793 0.009910667 0.000858833 8 6 0.002165416 0.000670006 0.001866605 9 6 0.001020232 -0.000844586 -0.002321005 10 1 -0.000513053 0.000029669 0.000040298 11 1 -0.000538377 -0.000054478 -0.000281566 12 7 -0.000026371 -0.036786330 -0.004761036 13 8 0.002194376 0.013172354 0.002073524 14 8 -0.002092351 0.013070630 0.002609547 15 1 0.000696697 0.000332046 -0.000265736 16 7 -0.003482480 -0.002286958 0.000826146 17 8 0.000838743 0.001833913 -0.001387811 18 8 0.002211973 0.000324848 0.000461551 19 8 0.004201518 0.002589687 0.002290840 20 1 0.000333104 0.000073332 0.000385320 21 1 -0.000008396 -0.001060783 0.000082342 22 1 -0.000830077 0.000792097 0.000042918 ------------------------------------------------------------------- Cartesian Forces: Max 0.036786330 RMS 0.005463918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013704745 RMS 0.003053763 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.42D-03 DEPred=-1.04D-03 R=-2.31D+00 Trust test=-2.31D+00 RLast= 3.01D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77410. Iteration 1 RMS(Cart)= 0.03867090 RMS(Int)= 0.00171494 Iteration 2 RMS(Cart)= 0.00207059 RMS(Int)= 0.00030621 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00030618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70783 -0.00013 0.00123 0.00000 0.00123 2.70907 R2 2.05165 -0.00041 0.00210 0.00000 0.00210 2.05375 R3 2.05969 -0.00099 0.00131 0.00000 0.00131 2.06100 R4 2.05979 -0.00108 0.00141 0.00000 0.00141 2.06120 R5 2.50498 0.00189 -0.00298 0.00000 -0.00298 2.50200 R6 2.83695 -0.00103 0.00071 0.00000 0.00071 2.83766 R7 2.26535 0.00245 -0.00108 0.00000 -0.00108 2.26427 R8 2.62172 0.00309 -0.00610 0.00000 -0.00610 2.61562 R9 2.62648 0.00065 -0.00376 0.00000 -0.00376 2.62272 R10 2.60375 0.00162 -0.00326 0.00000 -0.00325 2.60050 R11 2.78882 0.00042 0.00032 0.00000 0.00032 2.78915 R12 2.60782 0.00182 -0.00278 0.00000 -0.00278 2.60504 R13 2.04551 -0.00073 0.00091 0.00000 0.00091 2.04642 R14 2.60955 0.00129 -0.00250 0.00000 -0.00250 2.60705 R15 2.79502 0.00093 -0.00094 0.00000 -0.00094 2.79409 R16 2.61371 0.00196 -0.00288 0.00000 -0.00288 2.61082 R17 2.04353 -0.00061 0.00079 0.00000 0.00079 2.04432 R18 2.04624 -0.00043 0.00192 0.00000 0.00192 2.04815 R19 2.28881 0.00095 0.00114 0.00000 0.00114 2.28996 R20 2.28827 0.00121 0.00082 0.00000 0.00082 2.28909 R21 2.28085 0.00200 0.00171 0.00000 0.00171 2.28257 R22 2.28621 -0.00160 0.00324 0.00000 0.00324 2.28944 A1 1.84307 -0.00063 0.00248 0.00000 0.00249 1.84555 A2 1.91365 0.00045 0.00001 0.00000 0.00001 1.91366 A3 1.91428 0.00057 0.00003 0.00000 0.00003 1.91430 A4 1.93703 0.00008 -0.00004 0.00000 -0.00004 1.93698 A5 1.93989 -0.00007 0.00082 0.00000 0.00082 1.94071 A6 1.91470 -0.00039 -0.00310 0.00000 -0.00310 1.91160 A7 2.01072 0.00211 0.00708 0.00000 0.00708 2.01781 A8 1.97317 -0.00372 0.00057 0.00000 0.00075 1.97392 A9 2.15816 0.00711 0.01191 0.00000 0.01209 2.17025 A10 2.15029 -0.00335 -0.01145 0.00000 -0.01127 2.13901 A11 2.17213 0.00162 0.01313 0.00000 0.01314 2.18527 A12 2.04571 -0.00183 -0.01251 0.00000 -0.01250 2.03321 A13 2.06187 0.00026 -0.00167 0.00000 -0.00167 2.06021 A14 2.13842 -0.00052 -0.00115 0.00000 -0.00114 2.13728 A15 2.12496 0.00023 0.00430 0.00000 0.00430 2.12926 A16 2.01783 0.00030 -0.00312 0.00000 -0.00312 2.01471 A17 2.04641 -0.00010 0.00271 0.00000 0.00272 2.04913 A18 2.12072 0.00022 -0.00390 0.00000 -0.00390 2.11682 A19 2.11602 -0.00012 0.00101 0.00000 0.00102 2.11703 A20 2.14012 0.00046 -0.00158 0.00000 -0.00158 2.13854 A21 2.06504 -0.00026 0.00038 0.00000 0.00038 2.06541 A22 2.07801 -0.00021 0.00119 0.00000 0.00119 2.07920 A23 2.06756 -0.00025 -0.00286 0.00000 -0.00286 2.06469 A24 2.08994 0.00014 0.00285 0.00000 0.00285 2.09279 A25 2.12559 0.00011 -0.00007 0.00000 -0.00007 2.12552 A26 2.11121 0.00015 0.00399 0.00000 0.00400 2.11521 A27 2.06093 -0.00036 -0.00536 0.00000 -0.00536 2.05557 A28 2.11093 0.00021 0.00118 0.00000 0.00118 2.11211 A29 2.03799 0.00252 0.00504 0.00000 0.00677 2.04476 A30 2.03940 0.00249 0.00600 0.00000 0.00773 2.04713 A31 2.18139 0.00100 0.00765 0.00000 0.00938 2.19077 A32 2.03019 -0.00037 0.00458 0.00000 0.00458 2.03476 A33 2.04565 -0.00165 -0.01149 0.00000 -0.01149 2.03417 A34 2.20588 0.00207 0.00683 0.00000 0.00683 2.21271 D1 3.13746 0.00008 -0.00064 0.00000 -0.00064 3.13682 D2 -1.05774 0.00006 0.00073 0.00000 0.00073 -1.05701 D3 1.04577 0.00023 -0.00305 0.00000 -0.00305 1.04271 D4 -3.13076 -0.00029 -0.02178 0.00000 -0.02169 3.13074 D5 -0.04771 0.00026 0.04119 0.00000 0.04109 -0.00662 D6 -0.24137 -0.00056 0.07589 0.00000 0.07593 -0.16543 D7 2.80887 0.00013 0.06299 0.00000 0.06304 2.87192 D8 2.95847 -0.00151 0.01359 0.00000 0.01354 2.97201 D9 -0.27448 -0.00082 0.00070 0.00000 0.00065 -0.27382 D10 3.01157 0.00078 -0.02752 0.00000 -0.02750 2.98407 D11 -0.20048 0.00088 -0.02706 0.00000 -0.02704 -0.22752 D12 -0.03789 0.00018 -0.01392 0.00000 -0.01392 -0.05181 D13 3.03324 0.00028 -0.01346 0.00000 -0.01347 3.01978 D14 -3.04636 -0.00072 0.01656 0.00000 0.01658 -3.02978 D15 0.07897 -0.00056 0.00691 0.00000 0.00693 0.08590 D16 0.00983 0.00001 0.00552 0.00000 0.00551 0.01534 D17 3.13516 0.00017 -0.00413 0.00000 -0.00414 3.13102 D18 0.03374 -0.00036 0.01495 0.00000 0.01496 0.04870 D19 -3.11698 -0.00008 0.00276 0.00000 0.00275 -3.11422 D20 -3.04141 -0.00046 0.01425 0.00000 0.01425 -3.02716 D21 0.09105 -0.00017 0.00205 0.00000 0.00205 0.09310 D22 -1.12340 0.00085 0.01741 0.00000 0.01741 -1.10599 D23 2.07260 -0.00008 0.01851 0.00000 0.01852 2.09112 D24 1.95231 0.00091 0.01789 0.00000 0.01789 1.97020 D25 -1.13487 -0.00001 0.01899 0.00000 0.01899 -1.11588 D26 -0.00167 0.00036 -0.00769 0.00000 -0.00769 -0.00936 D27 3.13365 0.00048 -0.00922 0.00000 -0.00922 3.12443 D28 -3.13416 0.00007 0.00454 0.00000 0.00454 -3.12963 D29 0.00116 0.00020 0.00302 0.00000 0.00301 0.00417 D30 -0.02464 -0.00019 -0.00007 0.00000 -0.00008 -0.02472 D31 3.13170 -0.00008 0.00510 0.00000 0.00510 3.13680 D32 3.12327 -0.00032 0.00147 0.00000 0.00146 3.12473 D33 -0.00357 -0.00020 0.00664 0.00000 0.00664 0.00306 D34 3.02527 0.01358 0.09557 0.00000 0.09554 3.12081 D35 0.10728 -0.01365 -0.09522 0.00000 -0.09519 0.01209 D36 -0.12236 0.01370 0.09408 0.00000 0.09405 -0.02831 D37 -3.04036 -0.01353 -0.09670 0.00000 -0.09667 -3.13703 D38 0.02016 0.00000 0.00123 0.00000 0.00124 0.02140 D39 -3.10471 -0.00016 0.01127 0.00000 0.01127 -3.09344 D40 -3.13650 -0.00012 -0.00401 0.00000 -0.00401 -3.14051 D41 0.02182 -0.00028 0.00602 0.00000 0.00602 0.02784 Item Value Threshold Converged? Maximum Force 0.013705 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.178504 0.001800 NO RMS Displacement 0.039054 0.001200 NO Predicted change in Energy=-2.331820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031727 -0.231766 0.012296 2 8 0 0.083771 -0.202124 1.440905 3 6 0 1.287004 0.086513 1.911960 4 6 0 1.340547 0.116845 3.412324 5 6 0 0.241226 0.059479 4.251374 6 6 0 0.359352 -0.090973 5.614140 7 6 0 1.632898 -0.126102 6.140631 8 6 0 2.763131 -0.027955 5.355640 9 6 0 2.603042 0.080675 3.987665 10 1 0 3.460793 0.115730 3.326049 11 1 0 3.742507 -0.056001 5.814271 12 7 0 1.783436 -0.264852 7.604956 13 8 0 2.912317 -0.315707 8.042545 14 8 0 0.769400 -0.353238 8.261655 15 1 0 -0.514416 -0.158737 6.250262 16 7 0 -1.135083 0.242947 3.750824 17 8 0 -1.397974 1.321685 3.275225 18 8 0 -1.898681 -0.683348 3.914159 19 8 0 2.245468 0.308219 1.227944 20 1 0 -1.068116 -0.485230 -0.194542 21 1 0 0.219789 0.747662 -0.396293 22 1 0 0.646713 -0.982128 -0.395616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433577 0.000000 3 C 2.334326 1.324000 0.000000 4 C 3.683051 2.359602 1.501626 0.000000 5 C 4.257830 2.827007 2.562663 1.384125 0.000000 6 C 5.617243 4.183801 3.820756 2.419488 1.376125 7 C 6.351270 4.949040 4.248118 2.754659 2.353822 8 C 6.033581 4.747047 3.748464 2.412713 2.754460 9 C 4.779455 3.593423 2.457751 1.387883 2.376587 10 H 4.826947 3.880603 2.593426 2.122001 3.350373 11 H 6.923775 5.703861 4.612790 3.401269 3.836007 12 N 7.806690 6.394398 5.725392 4.233203 3.705417 13 O 8.553324 7.182982 6.355116 4.908820 4.652792 14 O 8.289059 6.856789 6.385916 4.905425 4.065914 15 H 6.257040 4.846610 4.703842 3.401577 2.148061 16 N 3.926747 2.649418 3.045061 2.501845 1.475953 17 O 3.863489 2.807542 3.254727 2.994985 2.287577 18 O 4.349021 3.206038 3.840583 3.374129 2.290133 19 O 2.637233 2.231308 1.198200 2.372135 3.635930 20 H 1.086797 2.020317 3.211049 4.378771 4.666611 21 H 1.090634 2.072652 2.627565 4.019900 4.698389 22 H 1.090741 2.073191 2.622379 4.023625 4.779528 6 7 8 9 10 6 C 0.000000 7 C 1.378530 0.000000 8 C 2.418460 1.379591 0.000000 9 C 2.776514 2.370485 1.381587 0.000000 10 H 3.859666 3.364752 2.150957 1.083836 0.000000 11 H 3.389250 2.135854 1.081807 2.157209 2.510001 12 N 2.453895 1.478568 2.464822 3.725042 4.611661 13 O 3.530622 2.300031 2.706385 4.085930 4.767840 14 O 2.691888 2.301296 3.539166 4.670922 5.641253 15 H 1.082919 2.150358 3.399966 3.859431 4.942534 16 N 2.411801 3.675471 4.224321 3.749134 4.617217 17 O 3.248741 4.415067 4.844011 4.249213 5.006449 18 O 2.887828 4.211858 4.923403 4.566688 5.450538 19 O 4.791190 4.969746 4.173591 2.792078 2.432307 20 H 5.994488 6.896293 6.759591 5.593613 5.767732 21 H 6.070262 6.744754 6.336789 5.034268 4.975869 22 H 6.082261 6.665423 6.202146 4.916292 4.793238 11 12 13 14 15 11 H 0.000000 12 N 2.662354 0.000000 13 O 2.392043 1.211793 0.000000 14 O 3.862305 1.211336 2.154417 0.000000 15 H 4.280424 2.669566 3.870325 2.394100 0.000000 16 N 5.304532 4.861065 5.925573 4.932554 2.606486 17 O 5.896551 5.602236 6.632270 5.689232 3.438484 18 O 5.985565 5.230211 6.350152 5.111590 2.765643 19 O 4.838200 6.419359 6.875520 7.217298 5.749669 20 H 7.709226 8.307352 9.149984 8.654546 6.476780 21 H 7.185159 8.215239 8.921572 8.744948 6.748133 22 H 7.000311 8.112692 8.762400 8.680950 6.796609 16 17 18 19 20 16 N 0.000000 17 O 1.207883 0.000000 18 O 1.211521 2.163123 0.000000 19 O 4.218686 4.300365 5.037154 0.000000 20 H 4.012560 3.925943 4.196489 3.692271 0.000000 21 H 4.391923 4.052986 5.011556 2.633368 1.794275 22 H 4.676384 4.792011 5.014226 2.618579 1.796657 21 22 21 H 0.000000 22 H 1.781695 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.245076 -0.308923 -0.430930 2 8 0 2.840574 -0.038703 -0.333462 3 6 0 2.081188 -1.070223 0.001611 4 6 0 0.624139 -0.721141 0.101757 5 6 0 0.106213 0.561746 0.059853 6 6 0 -1.244562 0.810422 -0.025505 7 6 0 -2.092133 -0.276648 -0.009773 8 6 0 -1.632447 -1.574571 0.075984 9 6 0 -0.267567 -1.784532 0.118455 10 1 0 0.142748 -2.787442 0.141140 11 1 0 -2.336037 -2.396207 0.089515 12 7 0 -3.548720 -0.032009 -0.078113 13 8 0 -4.272985 -1.003520 -0.085192 14 8 0 -3.915353 1.119773 -0.157562 15 1 0 -1.627700 1.821701 -0.082362 16 7 0 0.963546 1.755956 0.191306 17 8 0 1.545011 1.890984 1.241376 18 8 0 0.963501 2.528025 -0.742339 19 8 0 2.495542 -2.174677 0.211795 20 1 0 4.707454 0.632609 -0.715274 21 1 0 4.620164 -0.652534 0.533809 22 1 0 4.419829 -1.077593 -1.184803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0596636 0.3372484 0.2671703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5736795219 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.32D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000038 0.000250 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000132 -0.000793 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.050073819 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0031 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 0.001056355 0.000434187 -0.000634843 2 8 -0.002337950 -0.003950961 0.001202984 3 6 -0.002419324 0.009059722 -0.001381588 4 6 0.002236899 -0.004092449 -0.004531882 5 6 -0.004677571 0.001879118 -0.000196779 6 6 -0.003928012 0.001150950 0.003344390 7 6 0.000585521 0.001078861 0.002603492 8 6 0.003560608 0.000147797 0.002284033 9 6 0.003810272 -0.001368515 -0.002978454 10 1 -0.000832861 0.000172537 0.000798269 11 1 -0.000891687 0.000085881 -0.000196530 12 7 0.000682430 -0.005841126 0.001357029 13 8 -0.001542809 0.002124979 -0.000920562 14 8 0.000934843 0.002061454 -0.001037417 15 1 0.001094691 0.000167529 -0.000233843 16 7 -0.002812361 -0.003653644 0.001008270 17 8 0.000443993 -0.000963756 -0.000182347 18 8 0.001435299 0.002929558 -0.001030509 19 8 0.003887003 -0.001210803 -0.000746200 20 1 0.001127700 0.000146167 0.000730278 21 1 -0.000301423 -0.001353201 0.000438902 22 1 -0.001111615 0.000995716 0.000303308 ------------------------------------------------------------------- Cartesian Forces: Max 0.009059722 RMS 0.002379188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150453 RMS 0.001471624 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00738 0.01322 0.01544 0.02081 Eigenvalues --- 0.02172 0.02226 0.02700 0.02748 0.02796 Eigenvalues --- 0.02810 0.02825 0.02832 0.02836 0.03342 Eigenvalues --- 0.10353 0.10774 0.10813 0.11297 0.15503 Eigenvalues --- 0.15903 0.15998 0.16003 0.16008 0.16098 Eigenvalues --- 0.22107 0.22330 0.23538 0.24378 0.24919 Eigenvalues --- 0.24965 0.24991 0.24999 0.25000 0.25103 Eigenvalues --- 0.25633 0.27784 0.31932 0.31963 0.32071 Eigenvalues --- 0.33264 0.33344 0.33442 0.34448 0.35756 Eigenvalues --- 0.40182 0.43229 0.47914 0.50192 0.50673 Eigenvalues --- 0.53789 0.55526 0.56143 0.56425 0.93234 Eigenvalues --- 0.94121 0.94622 0.94747 0.96157 1.03371 RFO step: Lambda=-2.58389928D-03 EMin= 6.16768210D-03 Quartic linear search produced a step of 0.00171. Iteration 1 RMS(Cart)= 0.07475544 RMS(Int)= 0.00457044 Iteration 2 RMS(Cart)= 0.00895647 RMS(Int)= 0.00090992 Iteration 3 RMS(Cart)= 0.00007226 RMS(Int)= 0.00090937 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00090937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70907 -0.00090 0.00000 -0.00335 -0.00335 2.70572 R2 2.05375 -0.00126 0.00000 -0.00639 -0.00639 2.04736 R3 2.06100 -0.00144 0.00000 -0.00450 -0.00450 2.05650 R4 2.06120 -0.00149 0.00000 -0.00483 -0.00484 2.05637 R5 2.50200 0.00148 0.00000 0.00891 0.00891 2.51091 R6 2.83766 0.00001 0.00000 -0.00163 -0.00163 2.83603 R7 2.26427 0.00331 0.00000 0.00336 0.00336 2.26763 R8 2.61562 0.00615 0.00000 0.01929 0.01927 2.63488 R9 2.62272 0.00339 0.00000 0.01116 0.01119 2.63390 R10 2.60050 0.00363 0.00000 0.01007 0.01003 2.61053 R11 2.78915 0.00073 0.00000 -0.00076 -0.00076 2.78838 R12 2.60504 0.00318 0.00000 0.00881 0.00879 2.61383 R13 2.04642 -0.00103 0.00000 -0.00307 -0.00307 2.04335 R14 2.60705 0.00288 0.00000 0.00774 0.00776 2.61481 R15 2.79409 -0.00043 0.00000 0.00229 0.00229 2.79638 R16 2.61082 0.00346 0.00000 0.00907 0.00911 2.61994 R17 2.04432 -0.00089 0.00000 -0.00269 -0.00270 2.04162 R18 2.04815 -0.00114 0.00000 -0.00571 -0.00571 2.04244 R19 2.28996 -0.00187 0.00000 -0.00352 -0.00352 2.28644 R20 2.28909 -0.00149 0.00000 -0.00253 -0.00253 2.28656 R21 2.28257 -0.00088 0.00000 -0.00467 -0.00467 2.27790 R22 2.28944 -0.00329 0.00000 -0.00975 -0.00975 2.27969 A1 1.84555 -0.00093 0.00000 -0.00785 -0.00787 1.83768 A2 1.91366 0.00028 0.00000 0.00034 0.00033 1.91400 A3 1.91430 0.00053 0.00000 0.00043 0.00041 1.91472 A4 1.93698 0.00022 0.00000 0.00052 0.00050 1.93749 A5 1.94071 -0.00004 0.00000 -0.00229 -0.00231 1.93840 A6 1.91160 -0.00008 0.00000 0.00832 0.00831 1.91991 A7 2.01781 -0.00060 0.00000 -0.01893 -0.01893 1.99888 A8 1.97392 -0.00306 0.00000 -0.00276 -0.00709 1.96682 A9 2.17025 0.00310 -0.00001 -0.02709 -0.03123 2.13901 A10 2.13901 -0.00002 0.00001 0.03050 0.02593 2.16494 A11 2.18527 -0.00084 -0.00001 -0.03453 -0.03477 2.15050 A12 2.03321 0.00077 0.00001 0.03259 0.03245 2.06565 A13 2.06021 0.00013 0.00000 0.00521 0.00500 2.06521 A14 2.13728 -0.00046 0.00000 0.00269 0.00259 2.13986 A15 2.12926 -0.00028 0.00000 -0.01084 -0.01079 2.11846 A16 2.01471 0.00074 0.00000 0.00806 0.00812 2.02283 A17 2.04913 -0.00044 0.00000 -0.00781 -0.00809 2.04104 A18 2.11682 0.00067 0.00000 0.01152 0.01140 2.12822 A19 2.11703 -0.00022 0.00000 -0.00306 -0.00318 2.11385 A20 2.13854 0.00092 0.00000 0.00524 0.00520 2.14374 A21 2.06541 -0.00039 0.00000 -0.00143 -0.00142 2.06400 A22 2.07920 -0.00053 0.00000 -0.00378 -0.00376 2.07544 A23 2.06469 0.00029 0.00000 0.00769 0.00770 2.07240 A24 2.09279 -0.00035 0.00000 -0.00812 -0.00817 2.08462 A25 2.12552 0.00006 0.00000 0.00067 0.00062 2.12615 A26 2.11521 -0.00042 0.00000 -0.01131 -0.01138 2.10383 A27 2.05557 0.00032 0.00000 0.01456 0.01443 2.07000 A28 2.11211 0.00010 0.00000 -0.00263 -0.00276 2.10935 A29 2.04476 -0.00029 0.00000 0.00387 0.00228 2.04704 A30 2.04713 -0.00037 0.00000 0.00110 -0.00048 2.04664 A31 2.19077 0.00078 0.00000 -0.00180 -0.00339 2.18739 A32 2.03476 -0.00085 0.00000 -0.01304 -0.01306 2.02170 A33 2.03417 0.00154 0.00001 0.03133 0.03132 2.06549 A34 2.21271 -0.00064 0.00000 -0.01776 -0.01778 2.19493 D1 3.13682 -0.00001 0.00000 0.00250 0.00251 3.13933 D2 -1.05701 -0.00013 0.00000 -0.00120 -0.00119 -1.05820 D3 1.04271 0.00028 0.00000 0.00952 0.00952 1.05223 D4 3.13074 0.00173 0.00001 0.05956 0.05721 -3.09524 D5 -0.00662 -0.00198 -0.00002 -0.11180 -0.10946 -0.11608 D6 -0.16543 -0.00303 -0.00004 -0.21371 -0.21449 -0.37992 D7 2.87192 -0.00231 -0.00003 -0.17533 -0.17629 2.69563 D8 2.97201 0.00061 -0.00001 -0.04601 -0.04509 2.92692 D9 -0.27382 0.00133 0.00000 -0.00763 -0.00689 -0.28072 D10 2.98407 0.00128 0.00001 0.07847 0.07799 3.06206 D11 -0.22752 0.00135 0.00001 0.07723 0.07684 -0.15068 D12 -0.05181 0.00051 0.00001 0.03811 0.03831 -0.01350 D13 3.01978 0.00058 0.00001 0.03687 0.03716 3.05694 D14 -3.02978 -0.00081 -0.00001 -0.04780 -0.04848 -3.07826 D15 0.08590 -0.00047 0.00000 -0.02090 -0.02138 0.06452 D16 0.01534 -0.00020 0.00000 -0.01492 -0.01477 0.00057 D17 3.13102 0.00014 0.00000 0.01198 0.01233 -3.13984 D18 0.04870 -0.00055 -0.00001 -0.04195 -0.04201 0.00669 D19 -3.11422 -0.00019 0.00000 -0.00772 -0.00755 -3.12177 D20 -3.02716 -0.00058 -0.00001 -0.04008 -0.04022 -3.06738 D21 0.09310 -0.00022 0.00000 -0.00585 -0.00576 0.08734 D22 -1.10599 0.00063 -0.00001 -0.03811 -0.03816 -1.14415 D23 2.09112 -0.00022 -0.00001 -0.04699 -0.04704 2.04408 D24 1.97020 0.00065 -0.00001 -0.03941 -0.03938 1.93082 D25 -1.11588 -0.00020 -0.00001 -0.04829 -0.04826 -1.16414 D26 -0.00936 0.00026 0.00000 0.02277 0.02284 0.01347 D27 3.12443 0.00034 0.00000 0.02744 0.02748 -3.13127 D28 -3.12963 -0.00011 0.00000 -0.01166 -0.01151 -3.14114 D29 0.00417 -0.00004 0.00000 -0.00699 -0.00687 -0.00270 D30 -0.02472 0.00000 0.00000 -0.00129 -0.00123 -0.02594 D31 3.13680 -0.00013 0.00000 -0.01429 -0.01432 3.12248 D32 3.12473 -0.00008 0.00000 -0.00601 -0.00591 3.11883 D33 0.00306 -0.00020 0.00000 -0.01900 -0.01900 -0.01594 D34 3.12081 0.00199 -0.00005 0.05121 0.05114 -3.11123 D35 0.01209 -0.00198 0.00005 -0.04787 -0.04775 -0.03566 D36 -0.02831 0.00207 -0.00005 0.05576 0.05564 0.02733 D37 -3.13703 -0.00191 0.00005 -0.04332 -0.04325 3.10290 D38 0.02140 -0.00005 0.00000 -0.00288 -0.00309 0.01831 D39 -3.09344 -0.00040 -0.00001 -0.03090 -0.03106 -3.12450 D40 -3.14051 0.00007 0.00000 0.01026 0.01022 -3.13028 D41 0.02784 -0.00028 0.00000 -0.01776 -0.01774 0.01010 Item Value Threshold Converged? Maximum Force 0.006150 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.359796 0.001800 NO RMS Displacement 0.075911 0.001200 NO Predicted change in Energy=-1.485918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027189 -0.281686 0.034550 2 8 0 0.090148 -0.261839 1.461400 3 6 0 1.253561 0.194357 1.912882 4 6 0 1.356251 0.137939 3.409063 5 6 0 0.244875 0.087446 4.249554 6 6 0 0.353317 -0.056502 5.619178 7 6 0 1.631361 -0.142791 6.141045 8 6 0 2.768492 -0.074973 5.355584 9 6 0 2.623740 0.055025 3.982893 10 1 0 3.488384 0.095366 3.335651 11 1 0 3.740893 -0.130669 5.823085 12 7 0 1.781031 -0.310893 7.603609 13 8 0 2.906868 -0.351972 8.044896 14 8 0 0.768783 -0.325268 8.266358 15 1 0 -0.516490 -0.112478 6.259101 16 7 0 -1.122414 0.274991 3.727448 17 8 0 -1.369925 1.368083 3.283708 18 8 0 -1.902076 -0.640740 3.821643 19 8 0 2.173301 0.449383 1.185564 20 1 0 -1.016452 -0.675625 -0.165339 21 1 0 0.076475 0.728962 -0.355505 22 1 0 0.742464 -0.924519 -0.387991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431804 0.000000 3 C 2.322728 1.328714 0.000000 4 C 3.671149 2.357166 1.500763 0.000000 5 C 4.239875 2.814204 2.547335 1.394321 0.000000 6 C 5.602104 4.171156 3.822303 2.434808 1.381431 7 C 6.329247 4.928346 4.258376 2.760112 2.356500 8 C 6.014313 4.730023 3.770909 2.414270 2.760131 9 C 4.767621 3.588513 2.486313 1.393802 2.393984 10 H 4.837219 3.897232 2.651133 2.133821 3.369812 11 H 6.908573 5.689415 4.645659 3.403846 3.840015 12 N 7.782106 6.370889 5.737411 4.239823 3.710544 13 O 8.531077 7.161317 6.374441 4.912776 4.656599 14 O 8.270317 6.839008 6.393097 4.914569 4.071797 15 H 6.246045 4.838207 4.702855 3.419441 2.158222 16 N 3.891903 2.625542 2.990721 2.502785 1.475550 17 O 3.883517 2.847677 3.184254 2.993494 2.276064 18 O 4.241014 3.111795 3.781375 3.375390 2.307111 19 O 2.588716 2.218434 1.199980 2.389251 3.638387 20 H 1.083414 2.010488 3.198254 4.366688 4.654515 21 H 1.088254 2.069544 2.610921 4.019839 4.652576 22 H 1.088182 2.070002 2.609045 3.990385 4.772682 6 7 8 9 10 6 C 0.000000 7 C 1.383180 0.000000 8 C 2.429587 1.383696 0.000000 9 C 2.800837 2.383604 1.386410 0.000000 10 H 3.881521 3.372757 2.151137 1.080813 0.000000 11 H 3.394518 2.133394 1.080381 2.160745 2.510414 12 N 2.457855 1.479782 2.466648 3.735457 4.614712 13 O 3.534407 2.301157 2.707078 4.092148 4.766053 14 O 2.693030 2.300933 3.540352 4.683328 5.646684 15 H 1.081294 2.151306 3.407177 3.882039 4.962738 16 N 2.422047 3.685549 4.232310 3.761291 4.630899 17 O 3.233176 4.410763 4.847842 4.261730 5.022516 18 O 2.942662 4.255908 4.948461 4.581823 5.462151 19 O 4.819253 5.020076 4.244793 2.860675 2.545121 20 H 5.976640 6.860416 6.720653 5.567107 5.757161 21 H 6.032448 6.736674 6.364731 5.075869 5.066280 22 H 6.082020 6.635476 6.149404 4.858326 4.737695 11 12 13 14 15 11 H 0.000000 12 N 2.654017 0.000000 13 O 2.383488 1.209929 0.000000 14 O 3.852387 1.209995 2.149689 0.000000 15 H 4.279690 2.669396 3.868565 2.392967 0.000000 16 N 5.311121 4.878307 5.938733 4.953650 2.631832 17 O 5.900437 5.604376 6.627100 5.680521 3.431235 18 O 6.009079 5.289361 6.406651 5.195046 2.853087 19 O 4.929544 6.474813 6.944834 7.260193 5.769873 20 H 7.667498 8.265319 9.105226 8.625737 6.468425 21 H 7.234769 8.205748 8.930076 8.713622 6.694224 22 H 6.942495 8.082130 8.725023 8.675111 6.813824 16 17 18 19 20 16 N 0.000000 17 O 1.205411 0.000000 18 O 1.206362 2.146608 0.000000 19 O 4.165732 4.219084 4.974533 0.000000 20 H 4.008578 4.024626 4.084309 3.642130 0.000000 21 H 4.279477 3.967923 4.820717 2.617200 1.789837 22 H 4.674766 4.816594 4.979472 2.531991 1.790337 21 22 21 H 0.000000 22 H 1.782861 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.209165 -0.322308 -0.511237 2 8 0 2.806653 -0.049908 -0.417314 3 6 0 2.084683 -1.042997 0.090636 4 6 0 0.615252 -0.738648 0.111490 5 6 0 0.103162 0.557697 0.074311 6 6 0 -1.250926 0.821351 0.001616 7 6 0 -2.101201 -0.269282 -0.025604 8 6 0 -1.648001 -1.575373 0.032280 9 6 0 -0.281965 -1.805054 0.089957 10 1 0 0.110098 -2.811794 0.120271 11 1 0 -2.362118 -2.386055 0.025019 12 7 0 -3.557073 -0.020511 -0.116722 13 8 0 -4.286445 -0.985833 -0.106739 14 8 0 -3.922925 1.132826 -0.124142 15 1 0 -1.635421 1.830909 -0.044806 16 7 0 0.983228 1.735344 0.200316 17 8 0 1.536524 1.866314 1.263202 18 8 0 1.052037 2.501016 -0.729372 19 8 0 2.550719 -2.121956 0.332727 20 1 0 4.645790 0.571728 -0.940007 21 1 0 4.611865 -0.515902 0.481059 22 1 0 4.373182 -1.184712 -1.154276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0678442 0.3353087 0.2675484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5585143448 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.15D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.65D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001031 0.000195 0.001534 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.049051160 A.U. after 17 cycles NFock= 17 Conv=0.17D-08 -V/T= 2.0032 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 -0.001543807 -0.000858811 0.000489010 2 8 -0.003156954 0.004254497 0.004064044 3 6 0.005732165 -0.016534061 -0.008219528 4 6 -0.003868757 0.002459009 0.001971026 5 6 0.002482139 -0.000394344 0.002265791 6 6 0.001634309 -0.002843482 -0.002361280 7 6 0.000325273 -0.002245760 -0.001289963 8 6 -0.000770245 -0.000619869 0.000616070 9 6 -0.004402871 0.001601170 -0.000196585 10 1 0.000160779 -0.000040389 -0.001292760 11 1 0.000258324 -0.000544984 -0.000227285 12 7 0.000146126 0.011625130 0.001610823 13 8 0.001492616 -0.003968859 -0.001278908 14 8 -0.001736583 -0.003899639 -0.000876839 15 1 -0.000192471 0.000378818 -0.000149204 16 7 -0.003213295 0.000769932 -0.000379027 17 8 0.001188574 0.006847368 -0.003151774 18 8 0.002558451 -0.004880729 0.003101917 19 8 0.003669589 0.008900982 0.006867273 20 1 -0.001251275 -0.000197578 -0.000449571 21 1 0.000303468 -0.000249262 -0.000653384 22 1 0.000184444 0.000440863 -0.000459843 ------------------------------------------------------------------- Cartesian Forces: Max 0.016534061 RMS 0.003764315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012630158 RMS 0.002745153 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 1.02D-03 DEPred=-1.49D-03 R=-6.88D-01 Trust test=-6.88D-01 RLast= 3.81D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64539. Iteration 1 RMS(Cart)= 0.04807316 RMS(Int)= 0.00187993 Iteration 2 RMS(Cart)= 0.00359536 RMS(Int)= 0.00020701 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00020698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70572 0.00127 0.00216 0.00000 0.00216 2.70788 R2 2.04736 0.00129 0.00413 0.00000 0.00413 2.05148 R3 2.05650 0.00003 0.00290 0.00000 0.00290 2.05940 R4 2.05637 0.00005 0.00312 0.00000 0.00312 2.05949 R5 2.51091 0.00258 -0.00575 0.00000 -0.00575 2.50516 R6 2.83603 -0.00206 0.00105 0.00000 0.00105 2.83708 R7 2.26763 0.00054 -0.00217 0.00000 -0.00217 2.26546 R8 2.63488 -0.00315 -0.01244 0.00000 -0.01243 2.62245 R9 2.63390 -0.00433 -0.00722 0.00000 -0.00723 2.62668 R10 2.61053 -0.00240 -0.00647 0.00000 -0.00646 2.60406 R11 2.78838 0.00001 0.00049 0.00000 0.00049 2.78888 R12 2.61383 -0.00114 -0.00567 0.00000 -0.00567 2.60817 R13 2.04335 0.00005 0.00198 0.00000 0.00198 2.04533 R14 2.61481 -0.00211 -0.00501 0.00000 -0.00501 2.60980 R15 2.79638 -0.00097 -0.00148 0.00000 -0.00148 2.79490 R16 2.61994 -0.00119 -0.00588 0.00000 -0.00589 2.61404 R17 2.04162 0.00016 0.00174 0.00000 0.00174 2.04336 R18 2.04244 0.00090 0.00369 0.00000 0.00369 2.04613 R19 2.28644 0.00105 0.00227 0.00000 0.00227 2.28871 R20 2.28656 0.00102 0.00164 0.00000 0.00164 2.28819 R21 2.27790 0.00713 0.00301 0.00000 0.00301 2.28091 R22 2.27969 0.00229 0.00629 0.00000 0.00629 2.28599 A1 1.83768 0.00028 0.00508 0.00000 0.00508 1.84276 A2 1.91400 0.00070 -0.00022 0.00000 -0.00021 1.91378 A3 1.91472 0.00043 -0.00027 0.00000 -0.00026 1.91445 A4 1.93749 -0.00037 -0.00033 0.00000 -0.00032 1.93717 A5 1.93840 0.00001 0.00149 0.00000 0.00149 1.93989 A6 1.91991 -0.00096 -0.00536 0.00000 -0.00536 1.91455 A7 1.99888 0.00648 0.01222 0.00000 0.01222 2.01110 A8 1.96682 -0.00380 0.00458 0.00000 0.00557 1.97239 A9 2.13901 0.01263 0.02016 0.00000 0.02113 2.16015 A10 2.16494 -0.00766 -0.01673 0.00000 -0.01572 2.14922 A11 2.15050 0.00513 0.02244 0.00000 0.02250 2.17300 A12 2.06565 -0.00552 -0.02094 0.00000 -0.02091 2.04474 A13 2.06521 0.00041 -0.00323 0.00000 -0.00318 2.06203 A14 2.13986 -0.00052 -0.00167 0.00000 -0.00165 2.13822 A15 2.11846 0.00047 0.00696 0.00000 0.00695 2.12542 A16 2.02283 0.00006 -0.00524 0.00000 -0.00525 2.01758 A17 2.04104 0.00046 0.00522 0.00000 0.00529 2.04633 A18 2.12822 -0.00050 -0.00736 0.00000 -0.00733 2.12089 A19 2.11385 0.00005 0.00205 0.00000 0.00208 2.11593 A20 2.14374 -0.00022 -0.00336 0.00000 -0.00335 2.14040 A21 2.06400 0.00006 0.00091 0.00000 0.00091 2.06491 A22 2.07544 0.00016 0.00243 0.00000 0.00242 2.07787 A23 2.07240 -0.00130 -0.00497 0.00000 -0.00498 2.06742 A24 2.08462 0.00092 0.00527 0.00000 0.00528 2.08990 A25 2.12615 0.00038 -0.00040 0.00000 -0.00039 2.12576 A26 2.10383 0.00118 0.00734 0.00000 0.00736 2.11119 A27 2.07000 -0.00153 -0.00932 0.00000 -0.00929 2.06072 A28 2.10935 0.00036 0.00178 0.00000 0.00181 2.11116 A29 2.04704 -0.00087 -0.00147 0.00000 -0.00111 2.04593 A30 2.04664 -0.00068 0.00031 0.00000 0.00067 2.04732 A31 2.18739 0.00207 0.00219 0.00000 0.00255 2.18993 A32 2.02170 0.00072 0.00843 0.00000 0.00843 2.03014 A33 2.06549 -0.00706 -0.02022 0.00000 -0.02021 2.04528 A34 2.19493 0.00635 0.01148 0.00000 0.01148 2.20641 D1 3.13933 0.00022 -0.00162 0.00000 -0.00162 3.13771 D2 -1.05820 0.00030 0.00077 0.00000 0.00077 -1.05743 D3 1.05223 -0.00017 -0.00614 0.00000 -0.00614 1.04609 D4 -3.09524 -0.00321 -0.03692 0.00000 -0.03642 -3.13166 D5 -0.11608 0.00347 0.07064 0.00000 0.07014 -0.04593 D6 -0.37992 0.00369 0.13843 0.00000 0.13863 -0.24128 D7 2.69563 0.00420 0.11378 0.00000 0.11402 2.80965 D8 2.92692 -0.00532 0.02910 0.00000 0.02885 2.95577 D9 -0.28072 -0.00480 0.00445 0.00000 0.00424 -0.27648 D10 3.06206 -0.00014 -0.05034 0.00000 -0.05022 3.01184 D11 -0.15068 0.00003 -0.04959 0.00000 -0.04950 -0.20018 D12 -0.01350 -0.00044 -0.02473 0.00000 -0.02477 -0.03827 D13 3.05694 -0.00028 -0.02399 0.00000 -0.02405 3.03289 D14 -3.07826 -0.00028 0.03129 0.00000 0.03144 -3.04681 D15 0.06452 -0.00055 0.01380 0.00000 0.01391 0.07843 D16 0.00057 0.00040 0.00953 0.00000 0.00950 0.01007 D17 -3.13984 0.00013 -0.00796 0.00000 -0.00804 3.13531 D18 0.00669 0.00047 0.02711 0.00000 0.02713 0.03381 D19 -3.12177 -0.00015 0.00487 0.00000 0.00483 -3.11694 D20 -3.06738 0.00030 0.02596 0.00000 0.02599 -3.04140 D21 0.08734 -0.00032 0.00372 0.00000 0.00370 0.09104 D22 -1.14415 0.00100 0.02463 0.00000 0.02463 -1.11951 D23 2.04408 0.00043 0.03036 0.00000 0.03037 2.07445 D24 1.93082 0.00112 0.02541 0.00000 0.02541 1.95623 D25 -1.16414 0.00055 0.03115 0.00000 0.03114 -1.13300 D26 0.01347 -0.00048 -0.01474 0.00000 -0.01475 -0.00128 D27 -3.13127 -0.00058 -0.01773 0.00000 -0.01774 3.13417 D28 -3.14114 0.00012 0.00743 0.00000 0.00740 -3.13374 D29 -0.00270 0.00003 0.00443 0.00000 0.00441 0.00171 D30 -0.02594 0.00049 0.00079 0.00000 0.00078 -0.02517 D31 3.12248 0.00033 0.00924 0.00000 0.00925 3.13173 D32 3.11883 0.00059 0.00381 0.00000 0.00379 3.12261 D33 -0.01594 0.00043 0.01226 0.00000 0.01226 -0.00368 D34 -3.11123 -0.00406 -0.03301 0.00000 -0.03301 3.13894 D35 -0.03566 0.00411 0.03081 0.00000 0.03081 -0.00485 D36 0.02733 -0.00415 -0.03591 0.00000 -0.03590 -0.00857 D37 3.10290 0.00402 0.02791 0.00000 0.02792 3.13082 D38 0.01831 -0.00043 0.00200 0.00000 0.00205 0.02035 D39 -3.12450 -0.00015 0.02005 0.00000 0.02008 -3.10442 D40 -3.13028 -0.00026 -0.00660 0.00000 -0.00659 -3.13687 D41 0.01010 0.00002 0.01145 0.00000 0.01145 0.02155 Item Value Threshold Converged? Maximum Force 0.012630 0.000450 NO RMS Force 0.002745 0.000300 NO Maximum Displacement 0.230427 0.001800 NO RMS Displacement 0.048912 0.001200 NO Predicted change in Energy=-4.292966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032224 -0.250121 0.020871 2 8 0 0.084508 -0.222488 1.448789 3 6 0 1.277003 0.125637 1.911572 4 6 0 1.347571 0.125069 3.411232 5 6 0 0.243484 0.069664 4.250132 6 6 0 0.357359 -0.078996 5.615361 7 6 0 1.632422 -0.132190 6.140992 8 6 0 2.765657 -0.044335 5.356553 9 6 0 2.611676 0.072342 3.986818 10 1 0 3.472209 0.109674 3.330719 11 1 0 3.742387 -0.082215 5.818912 12 7 0 1.781988 -0.281769 7.604785 13 8 0 2.909469 -0.329118 8.044542 14 8 0 0.767715 -0.344263 8.263214 15 1 0 -0.515383 -0.142893 6.252310 16 7 0 -1.129379 0.254644 3.741169 17 8 0 -1.386496 1.338770 3.277029 18 8 0 -1.899006 -0.668398 3.879085 19 8 0 2.221571 0.358663 1.211082 20 1 0 -1.054515 -0.553689 -0.182331 21 1 0 0.167814 0.742320 -0.382477 22 1 0 0.679567 -0.964712 -0.391985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432948 0.000000 3 C 2.330241 1.325671 0.000000 4 C 3.679559 2.359514 1.501320 0.000000 5 C 4.250286 2.821019 2.557374 1.387743 0.000000 6 C 5.610649 4.177961 3.821737 2.424942 1.378012 7 C 6.343567 4.941757 4.252151 2.756612 2.354834 8 C 6.028267 4.742459 3.756711 2.413284 2.756541 9 C 4.777335 3.593758 2.467963 1.389979 2.382787 10 H 4.833798 3.889539 2.614032 2.126219 3.357318 11 H 6.920489 5.700678 4.624784 3.402210 3.837507 12 N 7.797957 6.386019 5.730067 4.235579 3.707317 13 O 8.546292 7.176053 6.362788 4.910537 4.654465 14 O 8.281606 6.849671 6.389331 4.908996 4.068290 15 H 6.251062 4.841490 4.703910 3.407951 2.151692 16 N 3.911414 2.637458 3.025681 2.502185 1.475810 17 O 3.867970 2.818482 3.229612 2.994362 2.283505 18 O 4.306466 3.168518 3.819508 3.374721 2.296231 19 O 2.620461 2.227394 1.198831 2.378887 3.637606 20 H 1.085598 2.016834 3.206538 4.375434 4.660483 21 H 1.089790 2.071552 2.621690 4.020578 4.681801 22 H 1.089834 2.072062 2.617664 4.012270 4.775914 6 7 8 9 10 6 C 0.000000 7 C 1.380182 0.000000 8 C 2.422412 1.381044 0.000000 9 C 2.785139 2.375128 1.383292 0.000000 10 H 3.867490 3.367633 2.151033 1.082764 0.000000 11 H 3.391144 2.134990 1.081301 2.158463 2.510165 12 N 2.455299 1.478998 2.465467 3.728735 4.612778 13 O 3.532244 2.300681 2.706856 4.088395 4.767531 14 O 2.692562 2.301417 3.539832 4.675608 5.643568 15 H 1.082343 2.150714 3.402546 3.867464 4.949786 16 N 2.415430 3.679176 4.227311 3.753541 4.622132 17 O 3.243283 4.413601 4.845387 4.253589 5.012043 18 O 2.907444 4.227851 4.932692 4.572369 5.454911 19 O 4.802552 4.989193 4.200401 2.817601 2.473651 20 H 5.985979 6.883436 6.747769 5.587009 5.768258 21 H 6.056776 6.742810 6.348549 5.050947 5.010697 22 H 6.080832 6.654383 6.184218 4.897188 4.776157 11 12 13 14 15 11 H 0.000000 12 N 2.659385 0.000000 13 O 2.389172 1.211132 0.000000 14 O 3.859009 1.210861 2.152941 0.000000 15 H 4.280201 2.669529 3.869933 2.393872 0.000000 16 N 5.307033 4.867374 5.930607 4.940299 2.615503 17 O 5.897950 5.603116 6.630713 5.686411 3.436053 18 O 5.994319 5.251670 6.370838 5.141698 2.796921 19 O 4.872305 6.440717 6.902350 7.234665 5.758165 20 H 7.697238 8.292096 9.134826 8.642431 6.470241 21 H 7.205183 8.212836 8.926326 8.734330 6.728355 22 H 6.981040 8.101239 8.749368 8.677857 6.800732 16 17 18 19 20 16 N 0.000000 17 O 1.207006 0.000000 18 O 1.209691 2.157281 0.000000 19 O 4.200123 4.271639 5.015203 0.000000 20 H 4.006602 3.957118 4.149870 3.675150 0.000000 21 H 4.350286 4.020400 4.941941 2.627649 1.792703 22 H 4.673551 4.799615 4.997888 2.588228 1.794418 21 22 21 H 0.000000 22 H 1.782116 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.232096 -0.310969 -0.460618 2 8 0 2.828300 -0.040572 -0.362725 3 6 0 2.082364 -1.062349 0.033450 4 6 0 0.620410 -0.728501 0.105553 5 6 0 0.105281 0.559466 0.065379 6 6 0 -1.246532 0.814269 -0.015814 7 6 0 -2.095732 -0.273740 -0.015587 8 6 0 -1.639120 -1.574910 0.060226 9 6 0 -0.273907 -1.792563 0.108372 10 1 0 0.129456 -2.797070 0.133734 11 1 0 -2.346939 -2.392326 0.066094 12 7 0 -3.551974 -0.026918 -0.092228 13 8 0 -4.278808 -0.995707 -0.093526 14 8 0 -3.917804 1.126102 -0.146035 15 1 0 -1.629579 1.825172 -0.068885 16 7 0 0.971377 1.747319 0.195366 17 8 0 1.542688 1.880184 1.250266 18 8 0 0.996611 2.517615 -0.737029 19 8 0 2.516098 -2.157989 0.254007 20 1 0 4.685073 0.616781 -0.796196 21 1 0 4.618036 -0.603040 0.515797 22 1 0 4.402298 -1.113609 -1.177931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0629304 0.3365170 0.2672735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5621794206 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.09D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.39D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 0.000086 0.000632 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000901 -0.000111 -0.000900 Ang= -0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.050529889 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0032 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 0.000140218 0.000150737 -0.000272040 2 8 -0.002129053 -0.000992917 0.002283628 3 6 -0.000030904 -0.000121743 -0.003695226 4 6 0.000097663 -0.001753571 -0.002419765 5 6 -0.002099691 0.001111352 0.000633545 6 6 -0.001918064 -0.000225628 0.001298519 7 6 0.000505436 -0.000122699 0.001274673 8 6 0.002025119 -0.000162435 0.001695114 9 6 0.000861495 -0.000363252 -0.002066952 10 1 -0.000473870 0.000085796 0.000042625 11 1 -0.000482123 -0.000129075 -0.000210621 12 7 0.000376065 0.000361473 0.001540562 13 8 -0.000553013 -0.000018928 -0.001123037 14 8 0.000145949 -0.000066921 -0.001085570 15 1 0.000631687 0.000237020 -0.000208705 16 7 -0.003040970 -0.002039722 0.000459758 17 8 0.000682550 0.001724883 -0.001229207 18 8 0.001968919 0.000240690 0.000521623 19 8 0.003762030 0.002289404 0.002136394 20 1 0.000282638 0.000059509 0.000329278 21 1 -0.000013631 -0.000966524 0.000059036 22 1 -0.000738450 0.000702550 0.000036368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762030 RMS 0.001316064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006464999 RMS 0.001130516 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00937 0.01360 0.01553 0.02079 Eigenvalues --- 0.02172 0.02226 0.02669 0.02786 0.02801 Eigenvalues --- 0.02813 0.02828 0.02834 0.02850 0.06582 Eigenvalues --- 0.10385 0.10809 0.11199 0.12112 0.15522 Eigenvalues --- 0.15933 0.16000 0.16005 0.16016 0.16085 Eigenvalues --- 0.22162 0.22708 0.24157 0.24516 0.24912 Eigenvalues --- 0.24989 0.24999 0.25000 0.25057 0.25157 Eigenvalues --- 0.25516 0.29447 0.31961 0.31976 0.32381 Eigenvalues --- 0.33265 0.33357 0.33710 0.34486 0.35741 Eigenvalues --- 0.42556 0.43078 0.48215 0.50414 0.50565 Eigenvalues --- 0.53219 0.55999 0.56130 0.56589 0.93715 Eigenvalues --- 0.93994 0.94627 0.94935 0.96014 1.03664 RFO step: Lambda=-6.20219049D-04 EMin= 6.17313918D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.02571638 RMS(Int)= 0.00047857 Iteration 2 RMS(Cart)= 0.00065205 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70788 -0.00012 0.00000 0.00011 0.00011 2.70799 R2 2.05148 -0.00035 0.00000 -0.00279 -0.00279 2.04869 R3 2.05940 -0.00090 0.00000 -0.00387 -0.00387 2.05554 R4 2.05949 -0.00095 0.00000 -0.00406 -0.00406 2.05543 R5 2.50516 0.00160 0.00000 0.00265 0.00265 2.50781 R6 2.83708 -0.00093 0.00000 0.00361 0.00361 2.84069 R7 2.26546 0.00216 0.00000 0.00175 0.00175 2.26722 R8 2.62245 0.00279 0.00000 0.01062 0.01062 2.63308 R9 2.62668 0.00060 0.00000 0.00414 0.00415 2.63083 R10 2.60406 0.00146 0.00000 0.00513 0.00513 2.60919 R11 2.78888 0.00044 0.00000 0.00112 0.00112 2.79000 R12 2.60817 0.00162 0.00000 0.00505 0.00504 2.61320 R13 2.04533 -0.00064 0.00000 -0.00267 -0.00267 2.04266 R14 2.60980 0.00108 0.00000 0.00386 0.00386 2.61365 R15 2.79490 -0.00069 0.00000 -0.00131 -0.00131 2.79359 R16 2.61404 0.00178 0.00000 0.00536 0.00536 2.61941 R17 2.04336 -0.00052 0.00000 -0.00242 -0.00242 2.04095 R18 2.04613 -0.00040 0.00000 -0.00245 -0.00245 2.04367 R19 2.28871 -0.00093 0.00000 -0.00182 -0.00182 2.28689 R20 2.28819 -0.00070 0.00000 -0.00144 -0.00144 2.28676 R21 2.28091 0.00188 0.00000 0.00027 0.00027 2.28118 R22 2.28599 -0.00138 0.00000 -0.00335 -0.00335 2.28264 A1 1.84276 -0.00055 0.00000 -0.00468 -0.00468 1.83809 A2 1.91378 0.00042 0.00000 0.00222 0.00222 1.91600 A3 1.91445 0.00051 0.00000 0.00258 0.00257 1.91703 A4 1.93717 0.00006 0.00000 0.00084 0.00084 1.93800 A5 1.93989 -0.00008 0.00000 -0.00045 -0.00045 1.93944 A6 1.91455 -0.00036 0.00000 -0.00051 -0.00052 1.91403 A7 2.01110 0.00189 0.00000 0.00265 0.00265 2.01375 A8 1.97239 -0.00342 0.00000 -0.01096 -0.01098 1.96142 A9 2.16015 0.00646 0.00000 0.01769 0.01768 2.17783 A10 2.14922 -0.00302 0.00000 -0.00626 -0.00627 2.14295 A11 2.17300 0.00145 0.00000 0.00512 0.00503 2.17803 A12 2.04474 -0.00166 0.00000 -0.00489 -0.00500 2.03975 A13 2.06203 0.00026 0.00000 0.00161 0.00155 2.06358 A14 2.13822 -0.00052 0.00000 -0.00151 -0.00149 2.13672 A15 2.12542 0.00013 0.00000 0.00265 0.00264 2.12806 A16 2.01758 0.00040 0.00000 -0.00099 -0.00100 2.01658 A17 2.04633 -0.00011 0.00000 -0.00158 -0.00159 2.04474 A18 2.12089 0.00024 0.00000 0.00329 0.00329 2.12418 A19 2.11593 -0.00013 0.00000 -0.00167 -0.00167 2.11426 A20 2.14040 0.00052 0.00000 0.00341 0.00340 2.14379 A21 2.06491 -0.00023 0.00000 -0.00148 -0.00147 2.06344 A22 2.07787 -0.00029 0.00000 -0.00193 -0.00192 2.07594 A23 2.06742 -0.00030 0.00000 -0.00059 -0.00059 2.06683 A24 2.08990 0.00012 0.00000 -0.00134 -0.00134 2.08856 A25 2.12576 0.00019 0.00000 0.00201 0.00200 2.12776 A26 2.11119 0.00015 0.00000 -0.00096 -0.00094 2.11025 A27 2.06072 -0.00034 0.00000 -0.00058 -0.00060 2.06012 A28 2.11116 0.00019 0.00000 0.00164 0.00162 2.11279 A29 2.04593 -0.00064 0.00000 -0.00159 -0.00159 2.04434 A30 2.04732 -0.00062 0.00000 -0.00197 -0.00197 2.04534 A31 2.18993 0.00126 0.00000 0.00357 0.00356 2.19350 A32 2.03014 -0.00023 0.00000 -0.00134 -0.00137 2.02877 A33 2.04528 -0.00160 0.00000 -0.00090 -0.00093 2.04435 A34 2.20641 0.00187 0.00000 0.00294 0.00291 2.20932 D1 3.13771 0.00008 0.00000 0.00676 0.00676 -3.13871 D2 -1.05743 0.00006 0.00000 0.00625 0.00625 -1.05119 D3 1.04609 0.00021 0.00000 0.00862 0.00863 1.05472 D4 -3.13166 -0.00019 0.00000 -0.01040 -0.01045 3.14107 D5 -0.04593 0.00017 0.00000 -0.00158 -0.00153 -0.04746 D6 -0.24128 -0.00069 0.00001 -0.05898 -0.05898 -0.30027 D7 2.80965 -0.00004 0.00001 -0.03470 -0.03472 2.77493 D8 2.95577 -0.00139 0.00000 -0.06862 -0.06859 2.88718 D9 -0.27648 -0.00074 0.00000 -0.04434 -0.04432 -0.32080 D10 3.01184 0.00072 0.00000 0.03316 0.03322 3.04506 D11 -0.20018 0.00084 0.00000 0.03584 0.03590 -0.16429 D12 -0.03827 0.00016 0.00000 0.00896 0.00896 -0.02931 D13 3.03289 0.00028 0.00000 0.01165 0.01164 3.04453 D14 -3.04681 -0.00065 0.00000 -0.02368 -0.02361 -3.07043 D15 0.07843 -0.00052 0.00000 -0.01609 -0.01603 0.06239 D16 0.01007 0.00002 0.00000 -0.00077 -0.00078 0.00929 D17 3.13531 0.00016 0.00000 0.00682 0.00680 -3.14108 D18 0.03381 -0.00018 0.00000 -0.01030 -0.01028 0.02353 D19 -3.11694 -0.00016 0.00000 -0.00467 -0.00465 -3.12159 D20 -3.04140 -0.00028 0.00000 -0.01297 -0.01294 -3.05434 D21 0.09104 -0.00026 0.00000 -0.00734 -0.00731 0.08373 D22 -1.11951 0.00070 0.00000 0.02648 0.02648 -1.09303 D23 2.07445 0.00001 0.00000 0.01292 0.01292 2.08737 D24 1.95623 0.00077 0.00000 0.02896 0.02896 1.98519 D25 -1.13300 0.00008 0.00000 0.01540 0.01540 -1.11760 D26 -0.00128 -0.00001 0.00000 0.00356 0.00356 0.00228 D27 3.13417 0.00000 0.00000 0.00436 0.00435 3.13852 D28 -3.13374 -0.00003 0.00000 -0.00208 -0.00206 -3.13580 D29 0.00171 -0.00002 0.00000 -0.00129 -0.00127 0.00044 D30 -0.02517 0.00017 0.00000 0.00408 0.00407 -0.02109 D31 3.13173 0.00003 0.00000 -0.00170 -0.00169 3.13004 D32 3.12261 0.00016 0.00000 0.00327 0.00327 3.12589 D33 -0.00368 0.00002 0.00000 -0.00250 -0.00249 -0.00616 D34 3.13894 -0.00015 0.00000 0.00222 0.00222 3.14116 D35 -0.00485 0.00018 0.00000 0.00377 0.00377 -0.00108 D36 -0.00857 -0.00013 0.00000 0.00301 0.00300 -0.00557 D37 3.13082 0.00019 0.00000 0.00456 0.00455 3.13538 D38 0.02035 -0.00018 0.00000 -0.00551 -0.00550 0.01486 D39 -3.10442 -0.00032 0.00000 -0.01330 -0.01328 -3.11770 D40 -3.13687 -0.00004 0.00000 0.00036 0.00037 -3.13650 D41 0.02155 -0.00017 0.00000 -0.00743 -0.00742 0.01413 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.124145 0.001800 NO RMS Displacement 0.025658 0.001200 NO Predicted change in Energy=-3.159692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031205 -0.248755 0.018202 2 8 0 0.100640 -0.249573 1.445131 3 6 0 1.283832 0.134667 1.907242 4 6 0 1.347562 0.109277 3.408906 5 6 0 0.238375 0.066567 4.251132 6 6 0 0.353312 -0.067561 5.620511 7 6 0 1.631942 -0.131302 6.143302 8 6 0 2.767763 -0.063821 5.356994 9 6 0 2.613932 0.048009 3.983973 10 1 0 3.472567 0.081899 3.327342 11 1 0 3.742229 -0.107972 5.820583 12 7 0 1.782567 -0.270959 7.607265 13 8 0 2.910118 -0.325284 8.043368 14 8 0 0.768207 -0.320314 8.265277 15 1 0 -0.515721 -0.117700 6.261352 16 7 0 -1.135819 0.246567 3.742256 17 8 0 -1.382860 1.315674 3.239072 18 8 0 -1.908136 -0.667599 3.906252 19 8 0 2.225020 0.424358 1.221921 20 1 0 -1.044705 -0.581109 -0.175900 21 1 0 0.130577 0.756003 -0.365820 22 1 0 0.695199 -0.929476 -0.419990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433007 0.000000 3 C 2.333411 1.327076 0.000000 4 C 3.677778 2.353720 1.503229 0.000000 5 C 4.253210 2.827112 2.567380 1.393365 0.000000 6 C 5.618412 4.186977 3.833423 2.431256 1.380724 7 C 6.347968 4.942841 4.258652 2.759651 2.358280 8 C 6.030847 4.738219 3.760617 2.417019 2.763645 9 C 4.776207 3.584816 2.467688 1.392174 2.390605 10 H 4.830751 3.875885 2.609603 2.126746 3.363574 11 H 6.922878 5.694366 4.627832 3.405557 3.843258 12 N 7.802829 6.387584 5.736160 4.237928 3.709728 13 O 8.547545 7.171864 6.364621 4.910058 4.655407 14 O 8.286038 6.853105 6.395114 4.909638 4.067402 15 H 6.263293 4.857291 4.718087 3.414644 2.154901 16 N 3.915877 2.655517 3.038834 2.509413 1.476403 17 O 3.827325 2.805174 3.206212 2.989890 2.283186 18 O 4.337653 3.204223 3.850757 3.383853 2.294657 19 O 2.644347 2.239865 1.199759 2.377417 3.640178 20 H 1.084121 2.012330 3.205293 4.364677 4.654502 21 H 1.087744 2.071624 2.623522 4.018440 4.669389 22 H 1.087684 2.072304 2.625814 4.020576 4.797935 6 7 8 9 10 6 C 0.000000 7 C 1.382847 0.000000 8 C 2.428791 1.383085 0.000000 9 C 2.793209 2.378899 1.386130 0.000000 10 H 3.874367 3.370903 2.153479 1.081466 0.000000 11 H 3.395058 2.134948 1.080022 2.161139 2.514960 12 N 2.455877 1.478303 2.465205 3.731106 4.615014 13 O 3.531843 2.298177 2.702819 4.087268 4.766870 14 O 2.689016 2.298813 3.538661 4.676743 5.644338 15 H 1.080930 2.150947 3.406175 3.874099 4.955270 16 N 2.417443 3.683518 4.235761 3.762777 4.629957 17 O 3.255593 4.429144 4.859658 4.258662 5.010506 18 O 2.900496 4.221866 4.932872 4.578999 5.463411 19 O 4.805504 4.988035 4.199014 2.814573 2.471123 20 H 5.984694 6.877432 6.739096 5.575478 5.754827 21 H 6.046820 6.738700 6.354327 5.058558 5.026207 22 H 6.111256 6.677677 6.198260 4.902235 4.772751 11 12 13 14 15 11 H 0.000000 12 N 2.656891 0.000000 13 O 2.383360 1.210168 0.000000 14 O 3.855700 1.210100 2.153381 0.000000 15 H 4.280713 2.667789 3.867175 2.388565 0.000000 16 N 5.314179 4.870637 5.932637 4.940080 2.619743 17 O 5.912487 5.623028 6.648584 5.706688 3.455527 18 O 5.992034 5.241766 6.359912 5.126843 2.790646 19 O 4.871652 6.438311 6.896627 7.230886 5.762061 20 H 7.687419 8.286575 9.124825 8.637600 6.475552 21 H 7.215405 8.206937 8.922414 8.721289 6.715688 22 H 6.993141 8.127290 8.769227 8.706910 6.838541 16 17 18 19 20 16 N 0.000000 17 O 1.207151 0.000000 18 O 1.207919 2.157410 0.000000 19 O 4.204633 4.228492 5.047869 0.000000 20 H 4.005658 3.920991 4.173363 3.695398 0.000000 21 H 4.328923 3.949554 4.943035 2.649075 1.790315 22 H 4.696808 4.769462 5.055918 2.620895 1.791147 21 22 21 H 0.000000 22 H 1.778362 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.234724 -0.306851 -0.461650 2 8 0 2.826185 -0.052861 -0.390826 3 6 0 2.085975 -1.067927 0.036797 4 6 0 0.622389 -0.728451 0.085472 5 6 0 0.105130 0.565161 0.063565 6 6 0 -1.250395 0.819471 -0.001841 7 6 0 -2.097558 -0.273393 -0.016922 8 6 0 -1.639938 -1.577626 0.032920 9 6 0 -0.271695 -1.795530 0.075176 10 1 0 0.133242 -2.798169 0.092736 11 1 0 -2.348063 -2.393096 0.029010 12 7 0 -3.553912 -0.028241 -0.082613 13 8 0 -4.276899 -0.998621 -0.095239 14 8 0 -3.919482 1.124764 -0.118377 15 1 0 -1.638202 1.827840 -0.036584 16 7 0 0.970367 1.754361 0.193689 17 8 0 1.575669 1.862905 1.232458 18 8 0 0.971138 2.538271 -0.725306 19 8 0 2.509731 -2.156622 0.309920 20 1 0 4.674446 0.616492 -0.821369 21 1 0 4.613081 -0.560751 0.526059 22 1 0 4.427774 -1.126971 -1.149539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0606631 0.3363790 0.2669148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1099.7974518691 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.10D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.54D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000860 -0.000561 -0.000079 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.050907388 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0032 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 -0.000315215 -0.000016601 0.000810500 2 8 0.001300364 -0.000491865 0.000625990 3 6 -0.000201564 0.000458205 -0.000440454 4 6 -0.000708921 -0.000969830 0.000482190 5 6 0.001479148 0.000658232 0.001262948 6 6 0.001626582 -0.000773117 -0.001578814 7 6 0.000249988 0.000196728 -0.000811045 8 6 -0.001198708 0.000050852 -0.000087246 9 6 -0.002162041 -0.000178375 0.000620257 10 1 0.000258285 -0.000013411 -0.000319562 11 1 0.000327988 -0.000228491 -0.000012498 12 7 -0.000055164 0.000420842 -0.000511513 13 8 0.000436701 -0.000097152 0.000297306 14 8 -0.000361192 -0.000097401 0.000400971 15 1 -0.000251946 0.000185189 0.000065319 16 7 0.000879156 -0.000551481 -0.001588871 17 8 -0.000336994 0.002040458 -0.000820270 18 8 -0.000061130 -0.001009732 0.001172089 19 8 -0.000762785 0.000458004 0.001310179 20 1 -0.000604688 -0.000147971 -0.000411181 21 1 0.000095920 0.000448567 -0.000191238 22 1 0.000366216 -0.000341650 -0.000275056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162041 RMS 0.000763760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002820308 RMS 0.000642435 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 10 9 11 12 DE= -3.77D-04 DEPred=-3.16D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.0000D-01 4.1077D-01 Trust test= 1.19D+00 RLast= 1.37D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00662 0.00953 0.01547 0.02078 Eigenvalues --- 0.02174 0.02222 0.02659 0.02785 0.02804 Eigenvalues --- 0.02812 0.02828 0.02834 0.03037 0.06807 Eigenvalues --- 0.10380 0.10828 0.11353 0.12156 0.15530 Eigenvalues --- 0.15965 0.16001 0.16003 0.16015 0.16182 Eigenvalues --- 0.22354 0.22788 0.23791 0.24510 0.24956 Eigenvalues --- 0.24996 0.25000 0.25044 0.25116 0.25180 Eigenvalues --- 0.26517 0.29864 0.31964 0.32078 0.32426 Eigenvalues --- 0.33264 0.33353 0.33825 0.34549 0.35770 Eigenvalues --- 0.42448 0.45043 0.48432 0.50328 0.51462 Eigenvalues --- 0.55326 0.56071 0.56295 0.60465 0.93864 Eigenvalues --- 0.94197 0.94632 0.94855 0.98116 1.06685 RFO step: Lambda=-3.45672517D-04 EMin= 6.15242652D-03 Quartic linear search produced a step of 0.28100. Iteration 1 RMS(Cart)= 0.04539697 RMS(Int)= 0.00179033 Iteration 2 RMS(Cart)= 0.00216507 RMS(Int)= 0.00002357 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00002348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70799 0.00011 0.00003 0.00085 0.00088 2.70887 R2 2.04869 0.00068 -0.00078 0.00130 0.00051 2.04920 R3 2.05554 0.00050 -0.00109 0.00082 -0.00027 2.05527 R4 2.05543 0.00057 -0.00114 0.00100 -0.00014 2.05528 R5 2.50781 -0.00082 0.00075 0.00032 0.00107 2.50888 R6 2.84069 -0.00141 0.00101 -0.00260 -0.00159 2.83911 R7 2.26722 -0.00123 0.00049 -0.00183 -0.00134 2.26588 R8 2.63308 -0.00282 0.00299 -0.00285 0.00015 2.63323 R9 2.63083 -0.00171 0.00117 -0.00262 -0.00144 2.62939 R10 2.60919 -0.00133 0.00144 -0.00150 -0.00006 2.60913 R11 2.79000 0.00004 0.00031 -0.00024 0.00007 2.79007 R12 2.61320 -0.00078 0.00141 0.00043 0.00182 2.61503 R13 2.04266 0.00024 -0.00075 0.00011 -0.00064 2.04202 R14 2.61365 -0.00134 0.00108 -0.00134 -0.00027 2.61338 R15 2.79359 0.00017 -0.00037 0.00114 0.00077 2.79436 R16 2.61941 -0.00078 0.00151 0.00024 0.00175 2.62115 R17 2.04095 0.00030 -0.00068 0.00038 -0.00030 2.04065 R18 2.04367 0.00040 -0.00069 0.00049 -0.00020 2.04347 R19 2.28689 0.00051 -0.00051 0.00003 -0.00048 2.28641 R20 2.28676 0.00053 -0.00040 0.00031 -0.00009 2.28666 R21 2.28118 0.00222 0.00008 0.00301 0.00309 2.28427 R22 2.28264 0.00096 -0.00094 -0.00102 -0.00196 2.28067 A1 1.83809 0.00048 -0.00131 0.00197 0.00066 1.83874 A2 1.91600 -0.00009 0.00062 -0.00076 -0.00014 1.91586 A3 1.91703 0.00000 0.00072 -0.00016 0.00056 1.91759 A4 1.93800 -0.00015 0.00024 -0.00046 -0.00022 1.93778 A5 1.93944 -0.00013 -0.00013 -0.00060 -0.00072 1.93872 A6 1.91403 -0.00009 -0.00015 0.00006 -0.00009 1.91394 A7 2.01375 0.00053 0.00074 -0.00026 0.00048 2.01423 A8 1.96142 -0.00032 -0.00308 -0.00286 -0.00595 1.95547 A9 2.17783 0.00097 0.00497 0.00178 0.00674 2.18457 A10 2.14295 -0.00065 -0.00176 0.00081 -0.00096 2.14199 A11 2.17803 -0.00008 0.00141 -0.00332 -0.00205 2.17598 A12 2.03975 0.00001 -0.00140 0.00310 0.00156 2.04130 A13 2.06358 0.00008 0.00044 0.00129 0.00166 2.06524 A14 2.13672 0.00006 -0.00042 -0.00013 -0.00052 2.13620 A15 2.12806 -0.00115 0.00074 -0.00534 -0.00461 2.12345 A16 2.01658 0.00109 -0.00028 0.00545 0.00515 2.02173 A17 2.04474 0.00033 -0.00045 -0.00030 -0.00075 2.04399 A18 2.12418 -0.00028 0.00092 0.00133 0.00226 2.12644 A19 2.11426 -0.00004 -0.00047 -0.00105 -0.00152 2.11275 A20 2.14379 -0.00048 0.00095 0.00009 0.00103 2.14482 A21 2.06344 0.00022 -0.00041 0.00006 -0.00034 2.06309 A22 2.07594 0.00027 -0.00054 -0.00016 -0.00069 2.07525 A23 2.06683 -0.00035 -0.00017 -0.00059 -0.00077 2.06606 A24 2.08856 0.00031 -0.00038 -0.00059 -0.00097 2.08759 A25 2.12776 0.00005 0.00056 0.00121 0.00177 2.12953 A26 2.11025 0.00037 -0.00026 -0.00027 -0.00050 2.10974 A27 2.06012 -0.00028 -0.00017 -0.00023 -0.00042 2.05969 A28 2.11279 -0.00009 0.00046 0.00052 0.00095 2.11374 A29 2.04434 0.00010 -0.00045 0.00099 0.00054 2.04489 A30 2.04534 0.00011 -0.00055 0.00040 -0.00016 2.04518 A31 2.19350 -0.00021 0.00100 -0.00139 -0.00038 2.19311 A32 2.02877 0.00053 -0.00039 0.00077 0.00036 2.02913 A33 2.04435 -0.00144 -0.00026 -0.00203 -0.00231 2.04204 A34 2.20932 0.00088 0.00082 0.00145 0.00225 2.21157 D1 -3.13871 0.00006 0.00190 0.00598 0.00788 -3.13083 D2 -1.05119 0.00012 0.00176 0.00616 0.00792 -1.04327 D3 1.05472 -0.00006 0.00242 0.00564 0.00807 1.06278 D4 3.14107 -0.00008 -0.00294 -0.01177 -0.01471 3.12636 D5 -0.04746 -0.00017 -0.00043 -0.01814 -0.01856 -0.06602 D6 -0.30027 -0.00089 -0.01657 -0.09733 -0.11390 -0.41417 D7 2.77493 -0.00062 -0.00976 -0.07776 -0.08753 2.68740 D8 2.88718 -0.00085 -0.01927 -0.09114 -0.11040 2.77678 D9 -0.32080 -0.00058 -0.01245 -0.07157 -0.08403 -0.40483 D10 3.04506 0.00020 0.00933 0.01994 0.02927 3.07433 D11 -0.16429 0.00029 0.01009 0.01978 0.02987 -0.13441 D12 -0.02931 -0.00007 0.00252 0.00006 0.00258 -0.02674 D13 3.04453 0.00002 0.00327 -0.00009 0.00318 3.04771 D14 -3.07043 -0.00017 -0.00663 -0.01457 -0.02122 -3.09164 D15 0.06239 -0.00021 -0.00451 -0.01220 -0.01672 0.04567 D16 0.00929 0.00007 -0.00022 0.00348 0.00327 0.01256 D17 -3.14108 0.00004 0.00191 0.00585 0.00777 -3.13331 D18 0.02353 0.00010 -0.00289 -0.00093 -0.00381 0.01972 D19 -3.12159 -0.00010 -0.00131 -0.00508 -0.00638 -3.12797 D20 -3.05434 0.00009 -0.00364 -0.00041 -0.00404 -3.05838 D21 0.08373 -0.00010 -0.00206 -0.00455 -0.00661 0.07712 D22 -1.09303 -0.00013 0.00744 0.01656 0.02400 -1.06903 D23 2.08737 0.00065 0.00363 0.01166 0.01529 2.10266 D24 1.98519 -0.00008 0.00814 0.01624 0.02438 2.00957 D25 -1.11760 0.00070 0.00433 0.01135 0.01568 -1.10192 D26 0.00228 -0.00013 0.00100 -0.00178 -0.00077 0.00151 D27 3.13852 -0.00015 0.00122 -0.00300 -0.00177 3.13675 D28 -3.13580 0.00007 -0.00058 0.00234 0.00176 -3.13404 D29 0.00044 0.00005 -0.00036 0.00112 0.00077 0.00121 D30 -0.02109 0.00014 0.00114 0.00522 0.00636 -0.01473 D31 3.13004 0.00013 -0.00047 0.00230 0.00183 3.13187 D32 3.12589 0.00016 0.00092 0.00644 0.00736 3.13325 D33 -0.00616 0.00015 -0.00070 0.00353 0.00283 -0.00333 D34 3.14116 -0.00006 0.00062 0.00223 0.00286 -3.13916 D35 -0.00108 0.00008 0.00106 0.00155 0.00261 0.00153 D36 -0.00557 -0.00008 0.00084 0.00106 0.00191 -0.00366 D37 3.13538 0.00006 0.00128 0.00038 0.00166 3.13704 D38 0.01486 -0.00010 -0.00154 -0.00600 -0.00755 0.00731 D39 -3.11770 -0.00006 -0.00373 -0.00844 -0.01218 -3.12988 D40 -3.13650 -0.00008 0.00010 -0.00303 -0.00292 -3.13942 D41 0.01413 -0.00005 -0.00208 -0.00547 -0.00755 0.00658 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.224444 0.001800 NO RMS Displacement 0.045607 0.001200 NO Predicted change in Energy=-1.964508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023959 -0.272851 0.020143 2 8 0 0.126211 -0.312389 1.445182 3 6 0 1.276294 0.160680 1.910098 4 6 0 1.344698 0.102744 3.409811 5 6 0 0.236021 0.074802 4.253461 6 6 0 0.351765 -0.056739 5.622990 7 6 0 1.631663 -0.137860 6.142815 8 6 0 2.766822 -0.090697 5.354328 9 6 0 2.611152 0.025993 3.980985 10 1 0 3.468091 0.056000 3.322129 11 1 0 3.740724 -0.149661 5.817089 12 7 0 1.783904 -0.272919 7.607455 13 8 0 2.911197 -0.339638 8.041794 14 8 0 0.770455 -0.306171 8.267786 15 1 0 -0.514802 -0.089794 6.267694 16 7 0 -1.134319 0.268656 3.739202 17 8 0 -1.360821 1.330309 3.207456 18 8 0 -1.919422 -0.630062 3.919421 19 8 0 2.189581 0.543129 1.233813 20 1 0 -1.009316 -0.680838 -0.176134 21 1 0 0.049712 0.754484 -0.329184 22 1 0 0.749744 -0.875579 -0.449959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433475 0.000000 3 C 2.334639 1.327642 0.000000 4 C 3.674799 2.348790 1.502390 0.000000 5 C 4.255518 2.836972 2.565325 1.393446 0.000000 6 C 5.619588 4.191696 3.832440 2.430949 1.380692 7 C 6.344007 4.936052 4.258087 2.758541 2.358537 8 C 6.022887 4.722648 3.761328 2.416816 2.764823 9 C 4.766696 3.566473 2.467500 1.391415 2.391207 10 H 4.817227 3.850559 2.609361 2.125717 3.363630 11 H 6.913219 5.674924 4.629720 3.405824 3.844250 12 N 7.799723 6.381467 5.736336 4.237244 3.710273 13 O 8.542043 7.160460 6.365605 4.909673 4.656156 14 O 8.285881 6.852957 6.394843 4.908858 4.067624 15 H 6.269476 4.870018 4.717988 3.415012 2.155913 16 N 3.918868 2.681245 3.027926 2.506302 1.476439 17 O 3.810024 2.831136 3.163154 2.977868 2.284804 18 O 4.350258 3.226048 3.856845 3.383960 2.292237 19 O 2.653032 2.243677 1.199050 2.375444 3.626845 20 H 1.084392 2.013415 3.206950 4.360549 4.662958 21 H 1.087600 2.071822 2.621353 4.010217 4.636520 22 H 1.087610 2.073050 2.630771 4.026030 4.825899 6 7 8 9 10 6 C 0.000000 7 C 1.383812 0.000000 8 C 2.430192 1.382939 0.000000 9 C 2.794254 2.379024 1.387055 0.000000 10 H 3.875328 3.371398 2.154793 1.081359 0.000000 11 H 3.395784 2.134098 1.079866 2.162884 2.518224 12 N 2.456798 1.478712 2.464936 3.731618 4.616134 13 O 3.532893 2.298705 2.702829 4.088262 4.768847 14 O 2.689323 2.299023 3.538381 4.677089 5.645169 15 H 1.080590 2.150632 3.406361 3.874795 4.955911 16 N 2.421360 3.686904 4.237530 3.761103 4.626159 17 O 3.269810 4.441487 4.864746 4.251606 4.995539 18 O 2.896400 4.218524 4.930593 4.578241 5.463766 19 O 4.796070 4.987316 4.208752 2.827031 2.496587 20 H 5.989314 6.870132 6.722611 5.557791 5.729568 21 H 6.014790 6.722025 6.356047 5.066481 5.050276 22 H 6.140815 6.692285 6.194707 4.889881 4.741930 11 12 13 14 15 11 H 0.000000 12 N 2.655135 0.000000 13 O 2.381915 1.209913 0.000000 14 O 3.853947 1.210051 2.152898 0.000000 15 H 4.279735 2.666935 3.866177 2.387273 0.000000 16 N 5.315886 4.875727 5.937046 4.946379 2.627843 17 O 5.918298 5.640889 6.664059 5.729515 3.478146 18 O 5.989088 5.238680 6.357136 5.123340 2.789127 19 O 4.887988 6.438464 6.902798 7.225788 5.749282 20 H 7.665752 8.279658 9.111596 8.637577 6.489746 21 H 7.226183 8.188603 8.913948 8.692086 6.674600 22 H 6.982035 8.145834 8.778894 8.736346 6.880654 16 17 18 19 20 16 N 0.000000 17 O 1.208786 0.000000 18 O 1.206880 2.159162 0.000000 19 O 4.171405 4.137666 5.047056 0.000000 20 H 4.030759 3.951829 4.195765 3.703915 0.000000 21 H 4.264941 3.850844 4.883145 2.658321 1.790283 22 H 4.733713 4.764149 5.126033 2.630770 1.790865 21 22 21 H 0.000000 22 H 1.778128 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.227821 -0.313860 -0.501693 2 8 0 2.814317 -0.078122 -0.465855 3 6 0 2.086054 -1.059893 0.052210 4 6 0 0.621482 -0.725504 0.071905 5 6 0 0.103532 0.568087 0.065620 6 6 0 -1.252358 0.821722 0.006109 7 6 0 -2.098038 -0.273203 -0.023916 8 6 0 -1.639190 -1.577484 0.004873 9 6 0 -0.269794 -1.793736 0.048595 10 1 0 0.137516 -2.795369 0.061506 11 1 0 -2.347220 -2.392669 -0.011799 12 7 0 -3.555371 -0.029352 -0.081405 13 8 0 -4.277343 -0.999982 -0.104323 14 8 0 -3.922571 1.123480 -0.100484 15 1 0 -1.643648 1.828837 -0.010750 16 7 0 0.974056 1.752208 0.206759 17 8 0 1.603568 1.833660 1.235470 18 8 0 0.961204 2.552496 -0.696531 19 8 0 2.514192 -2.118748 0.417237 20 1 0 4.657194 0.581248 -0.937956 21 1 0 4.599943 -0.473114 0.507782 22 1 0 4.441433 -1.187975 -1.112585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0632266 0.3358078 0.2673590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1099.7737743989 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.13D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.73D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000517 0.000094 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.051201740 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0032 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 -0.000291609 -0.000299474 0.001072424 2 8 0.001085372 0.000335121 0.000015147 3 6 -0.000747303 -0.000682021 0.000881945 4 6 -0.000978269 0.000538694 0.001142711 5 6 0.001849018 0.000452643 0.001319370 6 6 0.002344661 -0.000880316 -0.001567206 7 6 -0.000190083 0.000062491 -0.000805554 8 6 -0.001637457 0.000188486 -0.000696892 9 6 -0.001868746 -0.000241523 0.001268186 10 1 0.000478355 -0.000065328 -0.000187695 11 1 0.000489445 -0.000159429 -0.000084609 12 7 -0.000390960 0.000386784 -0.000789145 13 8 0.000810440 -0.000123889 0.000299611 14 8 -0.000523912 -0.000073948 0.000449713 15 1 -0.000539413 0.000095297 0.000053233 16 7 0.002561373 0.000632779 -0.002702942 17 8 -0.000193473 0.000332075 -0.000340078 18 8 -0.001431672 -0.001086243 0.001424561 19 8 -0.000841567 0.000319515 0.000145410 20 1 -0.000441873 -0.000016465 -0.000347480 21 1 -0.000002038 0.000580686 -0.000197469 22 1 0.000459709 -0.000295936 -0.000353239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702942 RMS 0.000911730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003848367 RMS 0.000737197 Search for a local minimum. Step number 13 out of a maximum of 107 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 7 10 9 11 12 13 DE= -2.94D-04 DEPred=-1.96D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.4042D-01 Trust test= 1.50D+00 RLast= 2.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00270 0.00618 0.01107 0.01548 0.02092 Eigenvalues --- 0.02178 0.02222 0.02690 0.02784 0.02804 Eigenvalues --- 0.02811 0.02828 0.02835 0.03012 0.06974 Eigenvalues --- 0.10376 0.10835 0.11418 0.12167 0.15638 Eigenvalues --- 0.15945 0.15996 0.16007 0.16034 0.16184 Eigenvalues --- 0.22293 0.23010 0.23697 0.24495 0.24964 Eigenvalues --- 0.24999 0.25000 0.25054 0.25192 0.25349 Eigenvalues --- 0.26391 0.31502 0.31964 0.32313 0.32693 Eigenvalues --- 0.33265 0.33369 0.33823 0.34557 0.35858 Eigenvalues --- 0.42262 0.44504 0.48815 0.50460 0.51666 Eigenvalues --- 0.55662 0.56057 0.56533 0.62737 0.94187 Eigenvalues --- 0.94631 0.94732 0.95997 0.98004 1.15335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-7.88812872D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04624 -1.04624 Iteration 1 RMS(Cart)= 0.08046222 RMS(Int)= 0.00530237 Iteration 2 RMS(Cart)= 0.00586173 RMS(Int)= 0.00005516 Iteration 3 RMS(Cart)= 0.00004065 RMS(Int)= 0.00005275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70887 -0.00014 0.00093 -0.00088 0.00004 2.70892 R2 2.04920 0.00046 0.00054 0.00002 0.00055 2.04976 R3 2.05527 0.00061 -0.00028 0.00056 0.00027 2.05554 R4 2.05528 0.00065 -0.00015 0.00058 0.00044 2.05572 R5 2.50888 -0.00090 0.00112 -0.00079 0.00033 2.50921 R6 2.83911 -0.00118 -0.00166 0.00096 -0.00070 2.83840 R7 2.26588 -0.00062 -0.00140 0.00036 -0.00104 2.26483 R8 2.63323 -0.00385 0.00016 0.00006 0.00026 2.63349 R9 2.62939 -0.00145 -0.00150 -0.00032 -0.00178 2.62761 R10 2.60913 -0.00171 -0.00006 -0.00108 -0.00114 2.60799 R11 2.79007 -0.00032 0.00007 0.00064 0.00071 2.79078 R12 2.61503 -0.00138 0.00191 -0.00093 0.00094 2.61597 R13 2.04202 0.00046 -0.00067 0.00060 -0.00007 2.04195 R14 2.61338 -0.00116 -0.00029 -0.00079 -0.00112 2.61225 R15 2.79436 -0.00006 0.00081 -0.00121 -0.00040 2.79396 R16 2.62115 -0.00132 0.00183 -0.00040 0.00143 2.62258 R17 2.04065 0.00041 -0.00031 0.00046 0.00015 2.04080 R18 2.04347 0.00049 -0.00021 0.00073 0.00051 2.04399 R19 2.28641 0.00086 -0.00050 0.00029 -0.00021 2.28620 R20 2.28666 0.00069 -0.00010 0.00025 0.00015 2.28681 R21 2.28427 0.00048 0.00323 0.00016 0.00339 2.28767 R22 2.28067 0.00195 -0.00205 0.00125 -0.00080 2.27987 A1 1.83874 0.00044 0.00069 0.00073 0.00141 1.84016 A2 1.91586 -0.00013 -0.00015 -0.00042 -0.00057 1.91529 A3 1.91759 0.00009 0.00058 0.00317 0.00376 1.92134 A4 1.93778 -0.00022 -0.00023 -0.00196 -0.00220 1.93559 A5 1.93872 -0.00006 -0.00076 -0.00008 -0.00084 1.93787 A6 1.91394 -0.00009 -0.00009 -0.00129 -0.00138 1.91256 A7 2.01423 0.00017 0.00050 -0.00044 0.00007 2.01430 A8 1.95547 -0.00008 -0.00622 0.00326 -0.00297 1.95250 A9 2.18457 -0.00027 0.00705 -0.00028 0.00676 2.19133 A10 2.14199 0.00037 -0.00100 -0.00264 -0.00365 2.13834 A11 2.17598 -0.00161 -0.00214 0.00330 0.00083 2.17681 A12 2.04130 0.00147 0.00163 -0.00197 -0.00067 2.04063 A13 2.06524 0.00014 0.00174 -0.00108 0.00050 2.06574 A14 2.13620 0.00047 -0.00055 0.00006 -0.00041 2.13579 A15 2.12345 -0.00216 -0.00482 -0.00068 -0.00555 2.11790 A16 2.02173 0.00170 0.00539 0.00098 0.00632 2.02806 A17 2.04399 0.00012 -0.00078 0.00088 0.00009 2.04408 A18 2.12644 -0.00036 0.00236 -0.00165 0.00070 2.12714 A19 2.11275 0.00024 -0.00159 0.00076 -0.00083 2.11192 A20 2.14482 -0.00054 0.00108 -0.00049 0.00055 2.14537 A21 2.06309 0.00019 -0.00036 -0.00011 -0.00044 2.06265 A22 2.07525 0.00035 -0.00072 0.00059 -0.00011 2.07515 A23 2.06606 -0.00016 -0.00080 -0.00019 -0.00101 2.06505 A24 2.08759 0.00035 -0.00101 0.00144 0.00042 2.08801 A25 2.12953 -0.00020 0.00185 -0.00124 0.00061 2.13013 A26 2.10974 -0.00003 -0.00053 0.00091 0.00044 2.11018 A27 2.05969 0.00017 -0.00044 0.00118 0.00069 2.06039 A28 2.11374 -0.00014 0.00100 -0.00208 -0.00113 2.11261 A29 2.04489 -0.00007 0.00057 -0.00150 -0.00094 2.04395 A30 2.04518 0.00014 -0.00017 -0.00031 -0.00047 2.04471 A31 2.19311 -0.00007 -0.00040 0.00181 0.00141 2.19452 A32 2.02913 0.00037 0.00038 0.00393 0.00428 2.03341 A33 2.04204 -0.00044 -0.00242 -0.00067 -0.00311 2.03892 A34 2.21157 0.00004 0.00235 -0.00324 -0.00092 2.21065 D1 -3.13083 0.00013 0.00824 0.00960 0.01785 -3.11298 D2 -1.04327 0.00005 0.00828 0.00748 0.01576 -1.02751 D3 1.06278 -0.00009 0.00844 0.00762 0.01606 1.07885 D4 3.12636 -0.00045 -0.01539 -0.02244 -0.03783 3.08854 D5 -0.06602 0.00009 -0.01942 -0.01522 -0.03464 -0.10066 D6 -0.41417 -0.00005 -0.11917 -0.06473 -0.18389 -0.59806 D7 2.68740 -0.00001 -0.09158 -0.05744 -0.14903 2.53837 D8 2.77678 -0.00055 -0.11551 -0.07182 -0.18732 2.58947 D9 -0.40483 -0.00051 -0.08792 -0.06453 -0.15246 -0.55729 D10 3.07433 0.00011 0.03062 0.00978 0.04041 3.11473 D11 -0.13441 0.00031 0.03125 0.01652 0.04775 -0.08666 D12 -0.02674 0.00005 0.00270 0.00242 0.00511 -0.02163 D13 3.04771 0.00024 0.00333 0.00916 0.01246 3.06016 D14 -3.09164 -0.00004 -0.02220 -0.00792 -0.03014 -3.12179 D15 0.04567 -0.00006 -0.01749 -0.00652 -0.02403 0.02165 D16 0.01256 -0.00005 0.00342 -0.00100 0.00243 0.01498 D17 -3.13331 -0.00007 0.00813 0.00040 0.00854 -3.12477 D18 0.01972 0.00002 -0.00399 -0.00050 -0.00449 0.01523 D19 -3.12797 -0.00006 -0.00668 -0.00244 -0.00912 -3.13709 D20 -3.05838 -0.00002 -0.00423 -0.00681 -0.01107 -3.06945 D21 0.07712 -0.00010 -0.00691 -0.00876 -0.01569 0.06142 D22 -1.06903 0.00005 0.02511 0.07230 0.09740 -0.97163 D23 2.10266 0.00113 0.01600 0.07183 0.08783 2.19049 D24 2.00957 0.00020 0.02551 0.07859 0.10410 2.11367 D25 -1.10192 0.00127 0.01640 0.07812 0.09453 -1.00739 D26 0.00151 -0.00009 -0.00081 -0.00292 -0.00373 -0.00222 D27 3.13675 -0.00009 -0.00185 -0.00291 -0.00476 3.13199 D28 -3.13404 0.00000 0.00185 -0.00098 0.00085 -3.13319 D29 0.00121 -0.00001 0.00080 -0.00098 -0.00018 0.00102 D30 -0.01473 0.00010 0.00666 0.00427 0.01093 -0.00380 D31 3.13187 0.00012 0.00191 0.00431 0.00623 3.13810 D32 3.13325 0.00010 0.00770 0.00427 0.01197 -3.13797 D33 -0.00333 0.00012 0.00296 0.00430 0.00727 0.00394 D34 -3.13916 -0.00008 0.00299 -0.00277 0.00022 -3.13895 D35 0.00153 0.00005 0.00273 -0.00296 -0.00023 0.00130 D36 -0.00366 -0.00008 0.00200 -0.00277 -0.00077 -0.00443 D37 3.13704 0.00004 0.00173 -0.00296 -0.00122 3.13582 D38 0.00731 -0.00001 -0.00790 -0.00220 -0.01010 -0.00279 D39 -3.12988 0.00001 -0.01274 -0.00365 -0.01640 3.13691 D40 -3.13942 -0.00003 -0.00306 -0.00223 -0.00528 3.13848 D41 0.00658 -0.00001 -0.00790 -0.00369 -0.01158 -0.00500 Item Value Threshold Converged? Maximum Force 0.003848 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.354805 0.001800 NO RMS Displacement 0.081593 0.001200 NO Predicted change in Energy=-2.555398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002838 -0.305517 0.012134 2 8 0 0.184603 -0.415344 1.429814 3 6 0 1.258117 0.196669 1.915716 4 6 0 1.331651 0.093339 3.412371 5 6 0 0.227787 0.089827 4.262985 6 6 0 0.349996 -0.038723 5.631627 7 6 0 1.631676 -0.147917 6.143185 8 6 0 2.761849 -0.135183 5.347306 9 6 0 2.599033 -0.011652 3.974626 10 1 0 3.453035 0.007568 3.311123 11 1 0 3.737055 -0.220806 5.803290 12 7 0 1.790530 -0.274279 7.607685 13 8 0 2.919053 -0.365616 8.033966 14 8 0 0.780780 -0.275820 8.274630 15 1 0 -0.511814 -0.044539 6.283430 16 7 0 -1.140099 0.299665 3.747383 17 8 0 -1.328634 1.313033 3.112523 18 8 0 -1.959582 -0.542969 4.019318 19 8 0 2.110450 0.730883 1.264150 20 1 0 -0.922311 -0.829822 -0.201738 21 1 0 -0.071373 0.742756 -0.268593 22 1 0 0.840756 -0.763958 -0.508559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433498 0.000000 3 C 2.334853 1.327815 0.000000 4 C 3.672389 2.346276 1.502019 0.000000 5 C 4.275118 2.878180 2.565671 1.393583 0.000000 6 C 5.636524 4.221899 3.832504 2.430265 1.380088 7 C 6.345687 4.937753 4.257908 2.757819 2.358513 8 C 6.008762 4.697599 3.761269 2.416953 2.765476 9 C 4.746359 3.531078 2.465880 1.390471 2.390870 10 H 4.783848 3.794842 2.607793 2.125529 3.363783 11 H 6.891229 5.637824 4.629541 3.406046 3.844996 12 N 7.803154 6.384747 5.736181 4.236316 3.709684 13 O 8.535672 7.148043 6.364578 4.908118 4.655173 14 O 8.299091 6.872146 6.394285 4.907270 4.066054 15 H 6.297787 4.917324 4.718872 3.414726 2.155750 16 N 3.952800 2.763548 3.019446 2.502869 1.476817 17 O 3.742316 2.847575 3.061029 2.941884 2.289594 18 O 4.468221 3.364424 3.914817 3.406683 2.290062 19 O 2.661522 2.247259 1.198498 2.372308 3.598387 20 H 1.084684 2.014699 3.208047 4.358252 4.701301 21 H 1.087745 2.071546 2.614758 3.992457 4.588138 22 H 1.087840 2.075900 2.640853 4.043467 4.885930 6 7 8 9 10 6 C 0.000000 7 C 1.384312 0.000000 8 C 2.430469 1.382345 0.000000 9 C 2.793663 2.378444 1.387811 0.000000 10 H 3.875014 3.370771 2.155031 1.081631 0.000000 11 H 3.396291 2.133884 1.079944 2.163990 2.518674 12 N 2.456711 1.478500 2.464168 3.731188 4.615605 13 O 3.532442 2.297778 2.701102 4.087290 4.767562 14 O 2.688355 2.298573 3.537462 4.676094 5.644258 15 H 1.080553 2.150559 3.406085 3.874148 4.955537 16 N 2.425957 3.690926 4.239581 3.758945 4.623042 17 O 3.315257 4.481375 4.880946 4.233743 4.960648 18 O 2.861460 4.190944 4.921560 4.589691 5.486443 19 O 4.771410 4.980613 4.224519 2.852500 2.552610 20 H 6.022687 6.873566 6.696825 5.523703 5.673189 21 H 5.966645 6.693622 6.351082 5.070020 5.077038 22 H 6.202314 6.726869 6.194927 4.874059 4.691399 11 12 13 14 15 11 H 0.000000 12 N 2.654743 0.000000 13 O 2.380339 1.209802 0.000000 14 O 3.853583 1.210129 2.153646 0.000000 15 H 4.279543 2.665937 3.865011 2.385198 0.000000 16 N 5.318296 4.880567 5.940884 4.951457 2.635290 17 O 5.937516 5.696949 6.714261 5.798399 3.544693 18 O 5.978128 5.197298 6.320596 5.068395 2.733252 19 O 4.914809 6.430641 6.905546 7.206130 5.715830 20 H 7.625022 8.285845 9.099362 8.663501 6.545424 21 H 7.231897 8.157009 8.894021 8.645826 6.613835 22 H 6.965845 8.186286 8.800723 8.796947 6.962623 16 17 18 19 20 16 N 0.000000 17 O 1.210582 0.000000 18 O 1.206455 2.159888 0.000000 19 O 4.113206 3.947490 5.077284 0.000000 20 H 4.113238 3.967525 4.356091 3.712449 0.000000 21 H 4.179302 3.652104 4.858457 2.666420 1.789292 22 H 4.813327 4.704506 5.328452 2.643704 1.790778 21 22 21 H 0.000000 22 H 1.777568 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.225585 -0.339310 -0.559556 2 8 0 2.806486 -0.138680 -0.588227 3 6 0 2.090194 -1.039547 0.073934 4 6 0 0.624122 -0.713544 0.053514 5 6 0 0.097532 0.576608 0.070448 6 6 0 -1.259687 0.821468 0.019051 7 6 0 -2.097890 -0.279020 -0.032524 8 6 0 -1.630413 -1.579914 -0.036678 9 6 0 -0.258846 -1.786742 0.008547 10 1 0 0.154736 -2.786174 0.011628 11 1 0 -2.332582 -2.399536 -0.074843 12 7 0 -3.556952 -0.043994 -0.075698 13 8 0 -4.271469 -1.019355 -0.117617 14 8 0 -3.931566 1.106637 -0.064557 15 1 0 -1.659157 1.825425 0.028537 16 7 0 0.968332 1.759929 0.220274 17 8 0 1.688466 1.781072 1.193140 18 8 0 0.874452 2.615449 -0.625187 19 8 0 2.522780 -2.030083 0.591722 20 1 0 4.645867 0.491521 -1.115993 21 1 0 4.576616 -0.333990 0.469977 22 1 0 4.478096 -1.289105 -1.025950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655306 0.3347671 0.2675874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1099.3631230809 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.16D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.17D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000748 -0.001661 -0.001358 Ang= 0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.051505178 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0032 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 -0.000253508 -0.000213427 0.000417393 2 8 0.000231873 0.001007156 0.000313443 3 6 -0.001000485 -0.000517563 0.001330012 4 6 -0.000941679 0.002020513 0.001904236 5 6 0.001808621 -0.000129540 0.000214875 6 6 0.002554520 -0.000921363 -0.000972126 7 6 -0.000844449 -0.000057939 -0.000618658 8 6 -0.001651847 0.000288255 -0.001482247 9 6 -0.001049458 -0.000232284 0.001593341 10 1 0.000476301 -0.000142338 0.000099199 11 1 0.000453923 0.000044428 -0.000094188 12 7 -0.000668239 0.000320575 -0.001275977 13 8 0.000822217 -0.000197769 0.000740550 14 8 -0.000191091 -0.000082735 0.000660398 15 1 -0.000623411 -0.000109276 -0.000078722 16 7 0.003788158 0.001322312 -0.004124268 17 8 0.000465500 -0.001126758 0.000202174 18 8 -0.002303958 -0.000834037 0.001843365 19 8 -0.001367792 -0.000647522 -0.000604001 20 1 -0.000224545 -0.000114589 -0.000244589 21 1 -0.000063542 0.000643781 0.000054614 22 1 0.000582891 -0.000319879 0.000121177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124268 RMS 0.001148345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005465796 RMS 0.001170428 Search for a local minimum. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.03D-04 DEPred=-2.56D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 8.4853D-01 1.2077D+00 Trust test= 1.19D+00 RLast= 4.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00618 0.01246 0.01548 0.02111 Eigenvalues --- 0.02176 0.02219 0.02759 0.02791 0.02809 Eigenvalues --- 0.02828 0.02834 0.02842 0.03017 0.06946 Eigenvalues --- 0.10358 0.10842 0.11314 0.12164 0.15627 Eigenvalues --- 0.15940 0.16003 0.16027 0.16078 0.16229 Eigenvalues --- 0.22385 0.23023 0.23662 0.24480 0.24966 Eigenvalues --- 0.24999 0.25000 0.25142 0.25269 0.25426 Eigenvalues --- 0.26336 0.31628 0.31964 0.32328 0.32771 Eigenvalues --- 0.33266 0.33381 0.33753 0.34562 0.35928 Eigenvalues --- 0.42512 0.44818 0.48939 0.50511 0.51700 Eigenvalues --- 0.55740 0.56050 0.56756 0.61625 0.94443 Eigenvalues --- 0.94670 0.94688 0.96000 0.98133 1.13829 RFO step: Lambda=-3.54572536D-04 EMin= 1.80708857D-03 Quartic linear search produced a step of 0.27621. Iteration 1 RMS(Cart)= 0.05858187 RMS(Int)= 0.00237076 Iteration 2 RMS(Cart)= 0.00272352 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00001019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70892 -0.00034 0.00001 -0.00058 -0.00057 2.70835 R2 2.04976 0.00029 0.00015 0.00047 0.00062 2.05037 R3 2.05554 0.00062 0.00008 0.00067 0.00074 2.05629 R4 2.05572 0.00053 0.00012 0.00038 0.00050 2.05622 R5 2.50921 -0.00097 0.00009 -0.00181 -0.00172 2.50749 R6 2.83840 -0.00128 -0.00019 0.00139 0.00120 2.83960 R7 2.26483 -0.00093 -0.00029 -0.00106 -0.00135 2.26348 R8 2.63349 -0.00547 0.00007 -0.00269 -0.00261 2.63088 R9 2.62761 -0.00100 -0.00049 -0.00061 -0.00109 2.62652 R10 2.60799 -0.00149 -0.00032 -0.00081 -0.00113 2.60686 R11 2.79078 -0.00117 0.00020 -0.00097 -0.00077 2.79001 R12 2.61597 -0.00159 0.00026 -0.00106 -0.00081 2.61516 R13 2.04195 0.00045 -0.00002 0.00021 0.00019 2.04214 R14 2.61225 -0.00041 -0.00031 -0.00016 -0.00048 2.61178 R15 2.79396 0.00012 -0.00011 -0.00008 -0.00019 2.79376 R16 2.62258 -0.00155 0.00039 -0.00067 -0.00028 2.62230 R17 2.04080 0.00037 0.00004 0.00020 0.00024 2.04104 R18 2.04399 0.00031 0.00014 0.00034 0.00048 2.04447 R19 2.28620 0.00104 -0.00006 0.00047 0.00041 2.28661 R20 2.28681 0.00053 0.00004 0.00010 0.00014 2.28695 R21 2.28767 -0.00112 0.00094 0.00025 0.00119 2.28886 R22 2.27987 0.00256 -0.00022 0.00195 0.00173 2.28160 A1 1.84016 0.00049 0.00039 0.00233 0.00272 1.84287 A2 1.91529 -0.00028 -0.00016 -0.00121 -0.00137 1.91392 A3 1.92134 -0.00068 0.00104 -0.00334 -0.00230 1.91904 A4 1.93559 0.00005 -0.00061 0.00126 0.00066 1.93624 A5 1.93787 0.00012 -0.00023 0.00051 0.00028 1.93815 A6 1.91256 0.00028 -0.00038 0.00041 0.00002 1.91259 A7 2.01430 -0.00118 0.00002 -0.00453 -0.00451 2.00979 A8 1.95250 -0.00062 -0.00082 0.00200 0.00118 1.95369 A9 2.19133 -0.00117 0.00187 0.00066 0.00253 2.19386 A10 2.13834 0.00181 -0.00101 -0.00276 -0.00377 2.13456 A11 2.17681 -0.00444 0.00023 0.00081 0.00098 2.17779 A12 2.04063 0.00389 -0.00019 -0.00034 -0.00059 2.04004 A13 2.06574 0.00055 0.00014 -0.00049 -0.00038 2.06535 A14 2.13579 0.00103 -0.00011 0.00062 0.00052 2.13631 A15 2.11790 -0.00395 -0.00153 -0.00286 -0.00441 2.11349 A16 2.02806 0.00293 0.00175 0.00242 0.00416 2.03221 A17 2.04408 -0.00033 0.00002 0.00055 0.00058 2.04465 A18 2.12714 -0.00028 0.00019 -0.00216 -0.00196 2.12518 A19 2.11192 0.00060 -0.00023 0.00158 0.00135 2.11327 A20 2.14537 -0.00069 0.00015 -0.00120 -0.00106 2.14431 A21 2.06265 0.00027 -0.00012 0.00038 0.00026 2.06291 A22 2.07515 0.00042 -0.00003 0.00082 0.00080 2.07595 A23 2.06505 0.00016 -0.00028 0.00028 0.00000 2.06504 A24 2.08801 0.00020 0.00012 0.00076 0.00087 2.08888 A25 2.13013 -0.00036 0.00017 -0.00104 -0.00087 2.12926 A26 2.11018 -0.00072 0.00012 0.00020 0.00033 2.11051 A27 2.06039 0.00076 0.00019 0.00128 0.00147 2.06186 A28 2.11261 -0.00004 -0.00031 -0.00148 -0.00179 2.11082 A29 2.04395 0.00029 -0.00026 0.00063 0.00037 2.04432 A30 2.04471 0.00036 -0.00013 0.00083 0.00070 2.04541 A31 2.19452 -0.00066 0.00039 -0.00146 -0.00107 2.19345 A32 2.03341 -0.00047 0.00118 0.00274 0.00392 2.03733 A33 2.03892 0.00050 -0.00086 -0.00255 -0.00341 2.03551 A34 2.21065 -0.00006 -0.00025 -0.00024 -0.00050 2.21015 D1 -3.11298 -0.00009 0.00493 0.00310 0.00803 -3.10495 D2 -1.02751 0.00011 0.00435 0.00529 0.00964 -1.01787 D3 1.07885 -0.00015 0.00444 0.00290 0.00734 1.08619 D4 3.08854 -0.00018 -0.01045 0.00259 -0.00785 3.08068 D5 -0.10066 0.00043 -0.00957 0.00013 -0.00943 -0.11010 D6 -0.59806 0.00083 -0.05079 -0.05144 -0.10224 -0.70029 D7 2.53837 0.00047 -0.04116 -0.05720 -0.09836 2.44001 D8 2.58947 0.00033 -0.05174 -0.04917 -0.10091 2.48855 D9 -0.55729 -0.00003 -0.04211 -0.05493 -0.09704 -0.65433 D10 3.11473 -0.00023 0.01116 -0.00889 0.00228 3.11702 D11 -0.08666 0.00000 0.01319 -0.00500 0.00818 -0.07849 D12 -0.02163 0.00012 0.00141 -0.00305 -0.00164 -0.02327 D13 3.06016 0.00035 0.00344 0.00083 0.00425 3.06441 D14 -3.12179 0.00019 -0.00833 0.00563 -0.00270 -3.12449 D15 0.02165 0.00018 -0.00664 0.00374 -0.00289 0.01875 D16 0.01498 -0.00016 0.00067 0.00025 0.00092 0.01590 D17 -3.12477 -0.00017 0.00236 -0.00163 0.00073 -3.12404 D18 0.01523 -0.00005 -0.00124 0.00423 0.00299 0.01822 D19 -3.13709 0.00006 -0.00252 0.00208 -0.00043 -3.13751 D20 -3.06945 -0.00005 -0.00306 0.00070 -0.00238 -3.07182 D21 0.06142 0.00006 -0.00434 -0.00144 -0.00579 0.05563 D22 -0.97163 0.00041 0.02690 0.08265 0.10955 -0.86208 D23 2.19049 0.00160 0.02426 0.08482 0.10908 2.29957 D24 2.11367 0.00059 0.02875 0.08626 0.11501 2.22868 D25 -1.00739 0.00177 0.02611 0.08843 0.11454 -0.89286 D26 -0.00222 0.00001 -0.00103 -0.00273 -0.00376 -0.00599 D27 3.13199 0.00004 -0.00132 -0.00224 -0.00356 3.12843 D28 -3.13319 -0.00009 0.00023 -0.00058 -0.00035 -3.13354 D29 0.00102 -0.00006 -0.00005 -0.00010 -0.00015 0.00087 D30 -0.00380 -0.00003 0.00302 0.00013 0.00314 -0.00066 D31 3.13810 0.00003 0.00172 0.00278 0.00450 -3.14059 D32 -3.13797 -0.00006 0.00331 -0.00036 0.00294 -3.13502 D33 0.00394 0.00000 0.00201 0.00229 0.00430 0.00823 D34 -3.13895 -0.00012 0.00006 -0.00353 -0.00347 3.14077 D35 0.00130 0.00004 -0.00006 -0.00235 -0.00241 -0.00111 D36 -0.00443 -0.00009 -0.00021 -0.00307 -0.00328 -0.00771 D37 3.13582 0.00006 -0.00034 -0.00189 -0.00222 3.13359 D38 -0.00279 0.00012 -0.00279 0.00115 -0.00164 -0.00443 D39 3.13691 0.00013 -0.00453 0.00309 -0.00144 3.13547 D40 3.13848 0.00006 -0.00146 -0.00157 -0.00302 3.13546 D41 -0.00500 0.00007 -0.00320 0.00038 -0.00282 -0.00783 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.213987 0.001800 NO RMS Displacement 0.058770 0.001200 NO Predicted change in Energy=-1.942837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032018 -0.338249 0.005220 2 8 0 0.221002 -0.467085 1.420047 3 6 0 1.235352 0.227686 1.919114 4 6 0 1.316175 0.107506 3.414772 5 6 0 0.219290 0.110673 4.272131 6 6 0 0.348431 -0.031344 5.638202 7 6 0 1.631339 -0.157855 6.141470 8 6 0 2.755887 -0.153424 5.338009 9 6 0 2.585301 -0.016639 3.967681 10 1 0 3.436375 -0.002070 3.299895 11 1 0 3.733425 -0.256708 5.785563 12 7 0 1.797607 -0.294326 7.604134 13 8 0 2.927395 -0.404550 8.023157 14 8 0 0.792533 -0.285807 8.278188 15 1 0 -0.510572 -0.031121 6.293894 16 7 0 -1.147389 0.335766 3.760949 17 8 0 -1.306153 1.290053 3.032140 18 8 0 -1.997351 -0.438423 4.129646 19 8 0 2.040868 0.844121 1.282061 20 1 0 -0.847075 -0.930434 -0.226646 21 1 0 -0.125617 0.707897 -0.249298 22 1 0 0.906556 -0.714073 -0.521954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433196 0.000000 3 C 2.330512 1.326906 0.000000 4 C 3.670532 2.347016 1.502654 0.000000 5 C 4.294546 2.910015 2.565689 1.392203 0.000000 6 C 5.650203 4.242515 3.832146 2.428878 1.379491 7 C 6.343811 4.937257 4.258373 2.757649 2.358054 8 C 5.991015 4.677013 3.761132 2.416546 2.764085 9 C 4.724805 3.504746 2.465499 1.389893 2.388913 10 H 4.749479 3.753491 2.608419 2.126136 3.362676 11 H 6.864360 5.607058 4.628654 3.405349 3.843773 12 N 7.801457 6.384236 5.736557 4.236036 3.709091 13 O 8.524959 7.136493 6.365695 4.908711 4.655049 14 O 8.308016 6.884301 6.395122 4.907312 4.066239 15 H 6.319506 4.947691 4.717407 3.412560 2.154143 16 N 3.993845 2.827877 3.013552 2.498217 1.476410 17 O 3.688403 2.831710 2.970976 2.901970 2.292486 18 O 4.597746 3.501977 3.972471 3.433444 2.288080 19 O 2.657781 2.247267 1.197783 2.369860 3.577235 20 H 1.085011 2.016700 3.206560 4.360837 4.739201 21 H 1.088140 2.070613 2.604773 3.983044 4.573724 22 H 1.088106 2.074212 2.637011 4.042350 4.912819 6 7 8 9 10 6 C 0.000000 7 C 1.383885 0.000000 8 C 2.429170 1.382092 0.000000 9 C 2.791853 2.378097 1.387663 0.000000 10 H 3.873491 3.370011 2.154038 1.081886 0.000000 11 H 3.395687 2.134294 1.080071 2.163451 2.516272 12 N 2.456453 1.478397 2.464443 3.731135 4.614916 13 O 3.532471 2.298122 2.702314 4.088323 4.767625 14 O 2.689146 2.299028 3.537928 4.676210 5.643917 15 H 1.080656 2.151064 3.405647 3.872455 4.954116 16 N 2.428235 3.692136 4.238159 3.754984 4.619264 17 O 3.357871 4.515886 4.888847 4.210237 4.922688 18 O 2.818537 4.158551 4.912702 4.604871 5.514007 19 O 4.754655 4.978507 4.237578 2.872259 2.595214 20 H 6.052606 6.876941 6.674613 5.496235 5.625504 21 H 5.952634 6.684185 6.345308 5.065268 5.078249 22 H 6.222953 6.725765 6.170374 4.843699 4.638261 11 12 13 14 15 11 H 0.000000 12 N 2.656315 0.000000 13 O 2.382933 1.210020 0.000000 14 O 3.855239 1.210204 2.153317 0.000000 15 H 4.280281 2.667152 3.866447 2.387545 0.000000 16 N 5.317183 4.882632 5.942924 4.955310 2.637413 17 O 5.947366 5.748627 6.760537 5.865904 3.607975 18 O 5.967988 5.147285 6.278033 5.001714 2.657137 19 O 4.935394 6.428363 6.912849 7.195893 5.691605 20 H 7.588250 8.289759 9.087487 8.685393 6.590860 21 H 7.227877 8.147370 8.887740 8.634145 6.596036 22 H 6.927131 8.185565 8.786268 8.811295 6.995031 16 17 18 19 20 16 N 0.000000 17 O 1.211211 0.000000 18 O 1.207370 2.160996 0.000000 19 O 4.070417 3.803181 5.104985 0.000000 20 H 4.194564 3.970014 4.532383 3.710182 0.000000 21 H 4.155067 3.535592 4.898223 2.656552 1.790291 22 H 4.864578 4.641572 5.490542 2.639905 1.791436 21 22 21 H 0.000000 22 H 1.778122 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.220436 -0.369496 -0.622065 2 8 0 2.800421 -0.179797 -0.662331 3 6 0 2.098168 -1.015661 0.091891 4 6 0 0.629320 -0.700167 0.061561 5 6 0 0.092415 0.584208 0.080089 6 6 0 -1.265785 0.818535 0.021950 7 6 0 -2.095585 -0.287526 -0.034613 8 6 0 -1.617347 -1.584221 -0.041553 9 6 0 -0.244494 -1.779784 0.009813 10 1 0 0.175653 -2.776754 0.012277 11 1 0 -2.311762 -2.410177 -0.087795 12 7 0 -3.556174 -0.063394 -0.080429 13 8 0 -4.263581 -1.043813 -0.130463 14 8 0 -3.940396 1.084086 -0.064338 15 1 0 -1.671252 1.820176 0.033292 16 7 0 0.958201 1.770441 0.231921 17 8 0 1.763039 1.745273 1.136705 18 8 0 0.776743 2.675900 -0.545869 19 8 0 2.539485 -1.951542 0.695255 20 1 0 4.636521 0.408084 -1.254118 21 1 0 4.574299 -0.269040 0.402014 22 1 0 4.473894 -1.357795 -1.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0663179 0.3341944 0.2676461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1099.3647862624 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.14D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.39D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001548 -0.001616 -0.002083 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.051821858 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0032 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 -0.000148001 -0.000158508 -0.000021385 2 8 -0.000507732 0.000651792 0.000360867 3 6 -0.000985641 0.000199313 0.002634659 4 6 -0.000399354 0.002047522 0.001416134 5 6 0.001104058 -0.000344022 -0.000582662 6 6 0.002121091 -0.000563759 -0.000128865 7 6 -0.000998681 -0.000116748 -0.000280052 8 6 -0.001313782 0.000207704 -0.001511726 9 6 -0.000324227 -0.000303705 0.001289628 10 1 0.000385175 -0.000121113 0.000231044 11 1 0.000378940 0.000210510 -0.000005201 12 7 -0.000561279 0.000028684 -0.000841932 13 8 0.000773031 -0.000109917 0.000416761 14 8 -0.000208169 0.000008156 0.000343535 15 1 -0.000511309 -0.000170177 -0.000121630 16 7 0.003803949 0.000431479 -0.003715614 17 8 0.000413598 -0.001446822 0.000685661 18 8 -0.002454576 0.000080074 0.001282617 19 8 -0.000700582 -0.000655706 -0.001312695 20 1 0.000032528 -0.000076471 -0.000007897 21 1 -0.000214428 0.000372978 -0.000037419 22 1 0.000315392 -0.000171265 -0.000093826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803949 RMS 0.001053219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005115414 RMS 0.001174957 Search for a local minimum. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.17D-04 DEPred=-1.94D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.4270D+00 9.0397D-01 Trust test= 1.63D+00 RLast= 3.01D-01 DXMaxT set to 9.04D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00618 0.01014 0.01560 0.02110 Eigenvalues --- 0.02184 0.02237 0.02680 0.02798 0.02807 Eigenvalues --- 0.02821 0.02830 0.02851 0.03011 0.07020 Eigenvalues --- 0.10429 0.10815 0.11010 0.12192 0.15597 Eigenvalues --- 0.15911 0.16003 0.16021 0.16059 0.16389 Eigenvalues --- 0.22465 0.22957 0.23967 0.24434 0.24968 Eigenvalues --- 0.25000 0.25003 0.25061 0.25230 0.25833 Eigenvalues --- 0.27541 0.31445 0.31965 0.32363 0.32539 Eigenvalues --- 0.33266 0.33370 0.33729 0.34588 0.35729 Eigenvalues --- 0.43130 0.45305 0.48865 0.50504 0.51815 Eigenvalues --- 0.55725 0.56010 0.56506 0.60368 0.83164 Eigenvalues --- 0.94544 0.94714 0.94878 0.96313 0.99437 RFO step: Lambda=-4.38966861D-04 EMin= 1.04830700D-03 Quartic linear search produced a step of 0.97132. Iteration 1 RMS(Cart)= 0.08157188 RMS(Int)= 0.00406268 Iteration 2 RMS(Cart)= 0.00464545 RMS(Int)= 0.00002781 Iteration 3 RMS(Cart)= 0.00001669 RMS(Int)= 0.00002498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70835 0.00016 -0.00055 0.00125 0.00070 2.70904 R2 2.05037 0.00001 0.00060 -0.00007 0.00053 2.05091 R3 2.05629 0.00040 0.00072 0.00087 0.00159 2.05787 R4 2.05622 0.00037 0.00049 0.00077 0.00126 2.05748 R5 2.50749 -0.00003 -0.00167 0.00035 -0.00132 2.50617 R6 2.83960 -0.00138 0.00117 0.00011 0.00128 2.84088 R7 2.26348 -0.00011 -0.00131 0.00007 -0.00125 2.26224 R8 2.63088 -0.00464 -0.00253 -0.00547 -0.00799 2.62289 R9 2.62652 -0.00051 -0.00106 -0.00054 -0.00159 2.62493 R10 2.60686 -0.00084 -0.00109 -0.00068 -0.00177 2.60509 R11 2.79001 -0.00116 -0.00075 -0.00197 -0.00272 2.78729 R12 2.61516 -0.00135 -0.00078 -0.00274 -0.00353 2.61163 R13 2.04214 0.00034 0.00019 0.00065 0.00083 2.04298 R14 2.61178 0.00009 -0.00046 0.00037 -0.00011 2.61167 R15 2.79376 -0.00007 -0.00019 -0.00111 -0.00130 2.79247 R16 2.62230 -0.00126 -0.00027 -0.00226 -0.00253 2.61977 R17 2.04104 0.00032 0.00023 0.00086 0.00109 2.04213 R18 2.04447 0.00016 0.00047 0.00055 0.00102 2.04549 R19 2.28661 0.00087 0.00040 0.00109 0.00149 2.28810 R20 2.28695 0.00037 0.00014 0.00035 0.00049 2.28744 R21 2.28886 -0.00160 0.00116 -0.00118 -0.00002 2.28883 R22 2.28160 0.00206 0.00168 0.00349 0.00517 2.28676 A1 1.84287 -0.00001 0.00264 -0.00206 0.00058 1.84345 A2 1.91392 0.00000 -0.00133 0.00155 0.00022 1.91414 A3 1.91904 -0.00013 -0.00224 0.00116 -0.00108 1.91796 A4 1.93624 0.00000 0.00064 0.00002 0.00066 1.93691 A5 1.93815 -0.00001 0.00027 -0.00110 -0.00083 1.93732 A6 1.91259 0.00015 0.00002 0.00041 0.00043 1.91302 A7 2.00979 -0.00002 -0.00438 0.00327 -0.00111 2.00868 A8 1.95369 -0.00135 0.00115 -0.00058 0.00055 1.95424 A9 2.19386 -0.00111 0.00246 -0.00191 0.00053 2.19439 A10 2.13456 0.00248 -0.00367 0.00215 -0.00153 2.13303 A11 2.17779 -0.00512 0.00096 -0.00648 -0.00563 2.17216 A12 2.04004 0.00440 -0.00057 0.00564 0.00496 2.04500 A13 2.06535 0.00072 -0.00037 0.00081 0.00038 2.06573 A14 2.13631 0.00099 0.00050 0.00149 0.00201 2.13831 A15 2.11349 -0.00403 -0.00428 -0.00646 -0.01076 2.10273 A16 2.03221 0.00304 0.00404 0.00466 0.00868 2.04089 A17 2.04465 -0.00057 0.00056 -0.00075 -0.00020 2.04446 A18 2.12518 -0.00011 -0.00191 -0.00321 -0.00512 2.12005 A19 2.11327 0.00069 0.00131 0.00395 0.00526 2.11853 A20 2.14431 -0.00046 -0.00103 -0.00126 -0.00231 2.14200 A21 2.06291 0.00023 0.00026 0.00082 0.00108 2.06399 A22 2.07595 0.00022 0.00078 0.00044 0.00122 2.07717 A23 2.06504 0.00033 0.00000 0.00182 0.00181 2.06685 A24 2.08888 0.00000 0.00085 0.00013 0.00097 2.08986 A25 2.12926 -0.00034 -0.00085 -0.00195 -0.00280 2.12646 A26 2.11051 -0.00100 0.00032 -0.00216 -0.00182 2.10869 A27 2.06186 0.00095 0.00142 0.00387 0.00528 2.06713 A28 2.11082 0.00006 -0.00174 -0.00170 -0.00346 2.10736 A29 2.04432 0.00008 0.00036 -0.00059 -0.00023 2.04409 A30 2.04541 0.00014 0.00068 -0.00006 0.00062 2.04603 A31 2.19345 -0.00022 -0.00104 0.00065 -0.00039 2.19306 A32 2.03733 -0.00101 0.00381 -0.00070 0.00306 2.04038 A33 2.03551 0.00167 -0.00331 0.00511 0.00175 2.03726 A34 2.21015 -0.00069 -0.00049 -0.00477 -0.00530 2.20484 D1 -3.10495 -0.00016 0.00780 -0.01115 -0.00336 -3.10831 D2 -1.01787 -0.00017 0.00936 -0.01149 -0.00213 -1.02000 D3 1.08619 -0.00007 0.00713 -0.00927 -0.00213 1.08406 D4 3.08068 -0.00014 -0.00763 0.00843 0.00081 3.08149 D5 -0.11010 0.00024 -0.00916 0.00064 -0.00853 -0.11862 D6 -0.70029 0.00085 -0.09930 0.00134 -0.09797 -0.79826 D7 2.44001 0.00040 -0.09554 -0.02774 -0.12327 2.31674 D8 2.48855 0.00060 -0.09802 0.00895 -0.08907 2.39948 D9 -0.65433 0.00015 -0.09426 -0.02012 -0.11438 -0.76870 D10 3.11702 -0.00029 0.00222 -0.03313 -0.03085 3.08617 D11 -0.07849 -0.00021 0.00794 -0.04020 -0.03220 -0.11069 D12 -0.02327 0.00017 -0.00159 -0.00368 -0.00527 -0.02854 D13 3.06441 0.00025 0.00413 -0.01074 -0.00662 3.05779 D14 -3.12449 0.00023 -0.00262 0.02469 0.02215 -3.10234 D15 0.01875 0.00026 -0.00281 0.02023 0.01748 0.03623 D16 0.01590 -0.00019 0.00089 -0.00244 -0.00156 0.01434 D17 -3.12404 -0.00017 0.00071 -0.00691 -0.00624 -3.13028 D18 0.01822 -0.00011 0.00290 0.00481 0.00773 0.02595 D19 -3.13751 0.00005 -0.00041 0.00388 0.00349 -3.13402 D20 -3.07182 0.00001 -0.00231 0.01189 0.00960 -3.06222 D21 0.05563 0.00017 -0.00562 0.01096 0.00535 0.06099 D22 -0.86208 0.00037 0.10641 0.05474 0.16115 -0.70093 D23 2.29957 0.00154 0.10595 0.07268 0.17863 2.47820 D24 2.22868 0.00040 0.11171 0.04801 0.15971 2.38840 D25 -0.89286 0.00158 0.11125 0.06595 0.17719 -0.71566 D26 -0.00599 0.00007 -0.00366 0.00007 -0.00360 -0.00958 D27 3.12843 0.00008 -0.00346 -0.00122 -0.00469 3.12374 D28 -3.13354 -0.00008 -0.00034 0.00105 0.00073 -3.13281 D29 0.00087 -0.00007 -0.00015 -0.00023 -0.00036 0.00051 D30 -0.00066 -0.00008 0.00305 -0.00584 -0.00279 -0.00345 D31 -3.14059 -0.00006 0.00437 -0.00259 0.00179 -3.13880 D32 -3.13502 -0.00009 0.00286 -0.00454 -0.00169 -3.13671 D33 0.00823 -0.00008 0.00417 -0.00130 0.00289 0.01112 D34 3.14077 -0.00003 -0.00337 -0.00397 -0.00733 3.13344 D35 -0.00111 -0.00003 -0.00234 -0.00411 -0.00645 -0.00756 D36 -0.00771 -0.00002 -0.00319 -0.00521 -0.00840 -0.01611 D37 3.13359 -0.00002 -0.00216 -0.00535 -0.00751 3.12608 D38 -0.00443 0.00015 -0.00159 0.00699 0.00542 0.00099 D39 3.13547 0.00013 -0.00139 0.01159 0.01021 -3.13751 D40 3.13546 0.00014 -0.00294 0.00368 0.00075 3.13621 D41 -0.00783 0.00011 -0.00274 0.00827 0.00554 -0.00229 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.365225 0.001800 NO RMS Displacement 0.081724 0.001200 NO Predicted change in Energy=-4.371706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063975 -0.397702 0.008458 2 8 0 0.268213 -0.517776 1.422309 3 6 0 1.204992 0.275350 1.924523 4 6 0 1.303474 0.152759 3.419606 5 6 0 0.214678 0.146251 4.280390 6 6 0 0.346718 -0.032376 5.640931 7 6 0 1.628769 -0.177229 6.136239 8 6 0 2.748878 -0.159757 5.326876 9 6 0 2.573967 0.006231 3.961683 10 1 0 3.424761 0.021803 3.292689 11 1 0 3.729136 -0.280104 5.765524 12 7 0 1.800515 -0.347121 7.594068 13 8 0 2.931701 -0.480931 8.004647 14 8 0 0.799166 -0.341167 8.274129 15 1 0 -0.513924 -0.041371 6.295138 16 7 0 -1.144738 0.403392 3.769114 17 8 0 -1.260209 1.269901 2.930765 18 8 0 -2.041782 -0.245154 4.258044 19 8 0 1.945046 0.971245 1.291155 20 1 0 -0.746602 -1.079315 -0.228674 21 1 0 -0.205128 0.628507 -0.237218 22 1 0 0.973790 -0.673840 -0.522022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433564 0.000000 3 C 2.329426 1.326206 0.000000 4 C 3.670871 2.347462 1.503330 0.000000 5 C 4.309061 2.934694 2.558808 1.387974 0.000000 6 C 5.651385 4.247181 3.826619 2.425684 1.378554 7 C 6.328261 4.918153 4.257108 2.755868 2.355518 8 C 5.962457 4.639776 3.761504 2.413408 2.758794 9 C 4.700129 3.469800 2.469118 1.389054 2.384832 10 H 4.717737 3.708539 2.619836 2.129111 3.360904 11 H 6.825764 5.558597 4.629592 3.402137 3.839116 12 N 7.782005 6.361421 5.734619 4.233564 3.706582 13 O 8.495282 7.100895 6.365642 4.906658 4.652489 14 O 8.298495 6.874630 6.392361 4.905577 4.065606 15 H 6.323234 4.958141 4.707150 3.407243 2.150644 16 N 4.030543 2.890065 2.990007 2.485703 1.474970 17 O 3.615832 2.794155 2.842335 2.838916 2.293332 18 O 4.745152 3.667669 4.032094 3.471606 2.290264 19 O 2.656644 2.246364 1.197123 2.368931 3.551100 20 H 1.085294 2.017651 3.206258 4.362426 4.770506 21 H 1.088981 2.071725 2.605049 3.984291 4.562630 22 H 1.088772 2.074274 2.634387 4.040840 4.930716 6 7 8 9 10 6 C 0.000000 7 C 1.382016 0.000000 8 C 2.425949 1.382034 0.000000 9 C 2.789623 2.378182 1.386325 0.000000 10 H 3.871888 3.369121 2.151208 1.082426 0.000000 11 H 3.393765 2.135311 1.080648 2.161075 2.509722 12 N 2.455063 1.477709 2.464681 3.730590 4.612606 13 O 3.531359 2.298002 2.703153 4.087891 4.764283 14 O 2.689571 2.299063 3.538444 4.676301 5.642715 15 H 1.081098 2.152867 3.405499 3.870703 4.952971 16 N 2.432701 3.692254 4.231313 3.744808 4.610088 17 O 3.409273 4.551422 4.884470 4.166601 4.861860 18 O 2.768137 4.123733 4.909187 4.632079 5.557541 19 O 4.741566 4.989375 4.267593 2.908353 2.664045 20 H 6.061657 6.853339 6.627828 5.455610 5.568907 21 H 5.940870 6.680819 6.348752 5.073595 5.099454 22 H 6.227895 6.708804 6.133908 4.809020 4.587287 11 12 13 14 15 11 H 0.000000 12 N 2.658503 0.000000 13 O 2.385352 1.210810 0.000000 14 O 3.857661 1.210462 2.154033 0.000000 15 H 4.282644 2.671578 3.871429 2.393844 0.000000 16 N 5.311070 4.885494 5.944672 4.962690 2.641313 17 O 5.944068 5.807683 6.810419 5.948790 3.687192 18 O 5.964663 5.089469 6.231224 4.920279 2.554531 19 O 4.976829 6.440938 6.939256 7.197040 5.666724 20 H 7.523388 8.259491 9.037452 8.673633 6.609961 21 H 7.234426 8.142695 8.888132 8.625074 6.573870 22 H 6.876060 8.164626 8.750698 8.804171 7.006210 16 17 18 19 20 16 N 0.000000 17 O 1.211199 0.000000 18 O 1.210103 2.160536 0.000000 19 O 4.001188 3.612641 5.116331 0.000000 20 H 4.282434 3.970473 4.743833 3.709399 0.000000 21 H 4.121194 3.400102 4.933960 2.660196 1.791626 22 H 4.905348 4.548694 5.668022 2.633867 1.791706 21 22 21 H 0.000000 22 H 1.779626 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.197049 -0.404721 -0.733729 2 8 0 2.773801 -0.233911 -0.750859 3 6 0 2.107293 -0.980666 0.119168 4 6 0 0.633135 -0.686605 0.099551 5 6 0 0.086918 0.589364 0.094901 6 6 0 -1.270707 0.813968 0.012327 7 6 0 -2.091666 -0.296749 -0.035655 8 6 0 -1.602252 -1.589061 -0.015155 9 6 0 -0.229970 -1.773938 0.052377 10 1 0 0.194152 -2.769710 0.066699 11 1 0 -2.288383 -2.422867 -0.057488 12 7 0 -3.552598 -0.084600 -0.101186 13 8 0 -4.251951 -1.071748 -0.151232 14 8 0 -3.946615 1.059939 -0.100852 15 1 0 -1.677535 1.815556 0.003102 16 7 0 0.951896 1.773987 0.249883 17 8 0 1.854880 1.692015 1.052941 18 8 0 0.664958 2.747354 -0.409339 19 8 0 2.577669 -1.839118 0.808305 20 1 0 4.584069 0.293453 -1.469005 21 1 0 4.581570 -0.177836 0.259521 22 1 0 4.450294 -1.430089 -0.998135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685659 0.3338767 0.2683021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.2068149544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.08D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.25D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003020 -0.002251 -0.002431 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.052361809 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0032 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 0.000334837 -0.000180444 -0.000116427 2 8 -0.001120032 -0.000079468 0.000327591 3 6 0.000089242 0.001445558 0.002570372 4 6 0.000895051 0.000118940 -0.000897247 5 6 -0.000815330 -0.000566425 -0.001227291 6 6 0.000146762 0.000298251 0.001004562 7 6 -0.000474710 -0.000223373 0.000221814 8 6 -0.000052323 -0.000013779 -0.000542003 9 6 0.000677075 -0.000217541 0.000013323 10 1 -0.000006793 0.000047612 0.000272571 11 1 -0.000003702 0.000297496 0.000067322 12 7 -0.000069245 -0.000336039 0.000023392 13 8 -0.000058903 0.000064520 0.000040689 14 8 0.000258275 0.000039537 -0.000092052 15 1 -0.000036992 -0.000090282 -0.000170018 16 7 -0.000302115 0.000127085 0.000680612 17 8 0.000818061 -0.001648232 -0.000064960 18 8 -0.000077306 0.000961438 -0.000700036 19 8 -0.000088864 -0.000269703 -0.001695181 20 1 0.000071598 0.000148721 0.000065074 21 1 -0.000124416 -0.000029074 0.000265424 22 1 -0.000060172 0.000105203 -0.000047532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570372 RMS 0.000621248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476248 RMS 0.000779392 Search for a local minimum. Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -5.40D-04 DEPred=-4.37D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 1.5203D+00 1.2178D+00 Trust test= 1.24D+00 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00619 0.00826 0.01559 0.02138 Eigenvalues --- 0.02191 0.02250 0.02694 0.02796 0.02803 Eigenvalues --- 0.02812 0.02830 0.02842 0.03187 0.07019 Eigenvalues --- 0.10442 0.10840 0.11891 0.12195 0.15540 Eigenvalues --- 0.15887 0.15982 0.16024 0.16124 0.16395 Eigenvalues --- 0.22301 0.22859 0.23919 0.24545 0.24958 Eigenvalues --- 0.24995 0.25003 0.25194 0.25331 0.26160 Eigenvalues --- 0.27538 0.30591 0.31967 0.32179 0.32398 Eigenvalues --- 0.33266 0.33360 0.33783 0.34601 0.35762 Eigenvalues --- 0.42444 0.44577 0.48944 0.50441 0.51769 Eigenvalues --- 0.55750 0.56009 0.56140 0.62958 0.71294 Eigenvalues --- 0.94589 0.94755 0.95389 0.96214 1.00386 RFO step: Lambda=-2.65105518D-04 EMin= 8.50608421D-04 Quartic linear search produced a step of 0.71610. Iteration 1 RMS(Cart)= 0.08994340 RMS(Int)= 0.00698875 Iteration 2 RMS(Cart)= 0.00822330 RMS(Int)= 0.00008130 Iteration 3 RMS(Cart)= 0.00009694 RMS(Int)= 0.00003040 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70904 -0.00019 0.00050 -0.00091 -0.00042 2.70863 R2 2.05091 -0.00017 0.00038 -0.00018 0.00020 2.05111 R3 2.05787 -0.00006 0.00114 -0.00015 0.00099 2.05887 R4 2.05748 -0.00004 0.00090 -0.00004 0.00086 2.05834 R5 2.50617 0.00045 -0.00095 0.00071 -0.00024 2.50593 R6 2.84088 -0.00121 0.00091 -0.00125 -0.00033 2.84055 R7 2.26224 0.00069 -0.00089 0.00047 -0.00042 2.26181 R8 2.62289 -0.00045 -0.00572 0.00439 -0.00132 2.62157 R9 2.62493 0.00023 -0.00114 0.00046 -0.00066 2.62427 R10 2.60509 0.00047 -0.00127 0.00175 0.00048 2.60557 R11 2.78729 -0.00047 -0.00195 -0.00086 -0.00281 2.78448 R12 2.61163 0.00003 -0.00253 0.00000 -0.00254 2.60909 R13 2.04298 -0.00007 0.00060 -0.00040 0.00019 2.04317 R14 2.61167 0.00078 -0.00008 0.00097 0.00088 2.61255 R15 2.79247 0.00002 -0.00093 0.00020 -0.00073 2.79173 R16 2.61977 0.00003 -0.00181 0.00024 -0.00157 2.61820 R17 2.04213 -0.00001 0.00078 -0.00005 0.00073 2.04286 R18 2.04549 -0.00018 0.00073 -0.00044 0.00029 2.04578 R19 2.28810 -0.00006 0.00107 -0.00014 0.00093 2.28903 R20 2.28744 -0.00026 0.00035 -0.00043 -0.00008 2.28736 R21 2.28883 -0.00121 -0.00002 -0.00110 -0.00111 2.28772 R22 2.28676 -0.00074 0.00370 -0.00116 0.00254 2.28931 A1 1.84345 0.00000 0.00042 0.00121 0.00162 1.84508 A2 1.91414 -0.00044 0.00016 -0.00524 -0.00508 1.90905 A3 1.91796 0.00026 -0.00077 0.00312 0.00234 1.92030 A4 1.93691 -0.00001 0.00048 -0.00102 -0.00054 1.93636 A5 1.93732 0.00008 -0.00060 0.00116 0.00056 1.93788 A6 1.91302 0.00011 0.00031 0.00072 0.00103 1.91405 A7 2.00868 -0.00064 -0.00079 -0.00556 -0.00636 2.00232 A8 1.95424 -0.00180 0.00039 0.00007 0.00044 1.95468 A9 2.19439 -0.00083 0.00038 -0.00650 -0.00614 2.18826 A10 2.13303 0.00265 -0.00110 0.00625 0.00513 2.13816 A11 2.17216 -0.00348 -0.00404 -0.00181 -0.00595 2.16621 A12 2.04500 0.00294 0.00355 0.00134 0.00477 2.04977 A13 2.06573 0.00053 0.00027 0.00055 0.00077 2.06650 A14 2.13831 0.00037 0.00144 -0.00014 0.00132 2.13963 A15 2.10273 -0.00214 -0.00771 -0.00007 -0.00780 2.09493 A16 2.04089 0.00176 0.00622 -0.00016 0.00602 2.04691 A17 2.04446 -0.00060 -0.00014 -0.00065 -0.00079 2.04367 A18 2.12005 0.00015 -0.00367 -0.00157 -0.00524 2.11481 A19 2.11853 0.00046 0.00376 0.00231 0.00608 2.12460 A20 2.14200 0.00006 -0.00165 -0.00010 -0.00177 2.14023 A21 2.06399 0.00011 0.00077 0.00108 0.00186 2.06585 A22 2.07717 -0.00018 0.00088 -0.00100 -0.00012 2.07705 A23 2.06685 0.00044 0.00130 0.00240 0.00369 2.07055 A24 2.08986 -0.00027 0.00070 -0.00170 -0.00100 2.08886 A25 2.12646 -0.00017 -0.00201 -0.00068 -0.00269 2.12377 A26 2.10869 -0.00081 -0.00130 -0.00194 -0.00322 2.10547 A27 2.06713 0.00062 0.00378 0.00317 0.00693 2.07406 A28 2.10736 0.00019 -0.00248 -0.00121 -0.00370 2.10365 A29 2.04409 0.00005 -0.00017 0.00051 0.00034 2.04443 A30 2.04603 0.00004 0.00045 0.00036 0.00080 2.04684 A31 2.19306 -0.00009 -0.00028 -0.00086 -0.00114 2.19192 A32 2.04038 -0.00149 0.00219 -0.00332 -0.00117 2.03921 A33 2.03726 0.00182 0.00125 0.00516 0.00637 2.04363 A34 2.20484 -0.00028 -0.00380 -0.00128 -0.00512 2.19973 D1 -3.10831 0.00005 -0.00240 -0.00258 -0.00498 -3.11329 D2 -1.02000 -0.00019 -0.00152 -0.00585 -0.00737 -1.02736 D3 1.08406 -0.00018 -0.00153 -0.00631 -0.00784 1.07622 D4 3.08149 -0.00041 0.00058 -0.02008 -0.01952 3.06197 D5 -0.11862 0.00000 -0.00611 -0.02311 -0.02919 -0.14782 D6 -0.79826 0.00055 -0.07015 -0.04923 -0.11940 -0.91766 D7 2.31674 0.00058 -0.08827 -0.04577 -0.13405 2.18269 D8 2.39948 0.00028 -0.06379 -0.04585 -0.10963 2.28985 D9 -0.76870 0.00031 -0.08191 -0.04239 -0.12428 -0.89298 D10 3.08617 0.00028 -0.02209 0.00748 -0.01453 3.07163 D11 -0.11069 0.00021 -0.02306 -0.00082 -0.02377 -0.13446 D12 -0.02854 0.00022 -0.00378 0.00397 0.00019 -0.02835 D13 3.05779 0.00015 -0.00474 -0.00432 -0.00905 3.04874 D14 -3.10234 -0.00008 0.01586 -0.00321 0.01276 -3.08957 D15 0.03623 0.00005 0.01252 0.00129 0.01389 0.05012 D16 0.01434 -0.00012 -0.00112 -0.00001 -0.00113 0.01320 D17 -3.13028 0.00002 -0.00447 0.00449 -0.00001 -3.13029 D18 0.02595 -0.00026 0.00554 -0.00791 -0.00236 0.02359 D19 -3.13402 -0.00003 0.00250 -0.00177 0.00072 -3.13331 D20 -3.06222 -0.00008 0.00687 0.00010 0.00705 -3.05518 D21 0.06099 0.00015 0.00383 0.00625 0.01013 0.07112 D22 -0.70093 0.00137 0.11540 0.10220 0.21760 -0.48333 D23 2.47820 0.00024 0.12792 0.08742 0.21534 2.69353 D24 2.38840 0.00127 0.11437 0.09436 0.20873 2.59713 D25 -0.71566 0.00014 0.12689 0.07957 0.20646 -0.50920 D26 -0.00958 0.00020 -0.00257 0.00823 0.00564 -0.00394 D27 3.12374 0.00019 -0.00336 0.00571 0.00234 3.12608 D28 -3.13281 -0.00003 0.00053 0.00213 0.00267 -3.13014 D29 0.00051 -0.00004 -0.00026 -0.00039 -0.00063 -0.00012 D30 -0.00345 -0.00010 -0.00200 -0.00459 -0.00660 -0.01005 D31 -3.13880 -0.00019 0.00128 -0.00852 -0.00723 3.13716 D32 -3.13671 -0.00009 -0.00121 -0.00207 -0.00329 -3.14000 D33 0.01112 -0.00018 0.00207 -0.00599 -0.00391 0.00721 D34 3.13344 0.00007 -0.00525 0.00387 -0.00138 3.13206 D35 -0.00756 -0.00005 -0.00462 0.00304 -0.00157 -0.00913 D36 -0.01611 0.00006 -0.00601 0.00145 -0.00456 -0.02068 D37 3.12608 -0.00006 -0.00538 0.00063 -0.00476 3.12132 D38 0.00099 0.00006 0.00388 0.00030 0.00420 0.00519 D39 -3.13751 -0.00008 0.00731 -0.00431 0.00304 -3.13447 D40 3.13621 0.00015 0.00054 0.00431 0.00484 3.14105 D41 -0.00229 0.00001 0.00397 -0.00031 0.00368 0.00139 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.463659 0.001800 NO RMS Displacement 0.092622 0.001200 NO Predicted change in Energy=-3.533000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102368 -0.444170 0.010397 2 8 0 0.336173 -0.580423 1.417964 3 6 0 1.173878 0.311010 1.929906 4 6 0 1.289828 0.182028 3.423020 5 6 0 0.206586 0.173074 4.289649 6 6 0 0.342976 -0.027560 5.646946 7 6 0 1.624646 -0.195389 6.132134 8 6 0 2.739800 -0.172618 5.315299 9 6 0 2.562007 0.014571 3.954071 10 1 0 3.413236 0.031018 3.285401 11 1 0 3.722143 -0.305138 5.746670 12 7 0 1.804859 -0.392414 7.585125 13 8 0 2.937557 -0.547549 7.985360 14 8 0 0.809279 -0.385533 8.273517 15 1 0 -0.518292 -0.037572 6.300483 16 7 0 -1.145947 0.463972 3.782513 17 8 0 -1.222280 1.176484 2.806770 18 8 0 -2.078659 0.000204 4.401041 19 8 0 1.829335 1.088450 1.298611 20 1 0 -0.616179 -1.216739 -0.244406 21 1 0 -0.301809 0.546580 -0.194729 22 1 0 1.033891 -0.580689 -0.537369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433344 0.000000 3 C 2.324424 1.326080 0.000000 4 C 3.667176 2.347560 1.503153 0.000000 5 C 4.324795 2.971721 2.554029 1.387277 0.000000 6 C 5.657044 4.264973 3.823796 2.426171 1.378808 7 C 6.313073 4.902225 4.256565 2.755694 2.354020 8 C 5.930579 4.597059 3.761235 2.410169 2.754747 9 C 4.670421 3.426396 2.472250 1.388703 2.384479 10 H 4.681164 3.650958 2.632581 2.133215 3.363227 11 H 6.784315 5.502569 4.630440 3.398947 3.835458 12 N 7.763869 6.342418 5.733624 4.233009 3.705998 13 O 8.464574 7.063920 6.365234 4.905328 4.651428 14 O 8.293510 6.874621 6.392143 4.907176 4.067737 15 H 6.333697 4.986360 4.699669 3.405483 2.147853 16 N 4.075767 2.979687 2.972732 2.478250 1.473484 17 O 3.492981 2.728421 2.694348 2.771172 2.290725 18 O 4.922611 3.881660 4.096596 3.512305 2.294480 19 O 2.644018 2.242524 1.196900 2.371872 3.523852 20 H 1.085402 2.018748 3.204052 4.363418 4.813125 21 H 1.089505 2.068317 2.597541 3.969169 4.528533 22 H 1.089229 2.076087 2.627198 4.041277 4.955068 6 7 8 9 10 6 C 0.000000 7 C 1.380670 0.000000 8 C 2.424004 1.382500 0.000000 9 C 2.791361 2.380480 1.385493 0.000000 10 H 3.873864 3.369599 2.148364 1.082581 0.000000 11 H 3.392014 2.135444 1.081036 2.159060 2.503251 12 N 2.454946 1.477322 2.464658 3.731416 4.610184 13 O 3.531348 2.298304 2.703499 4.087580 4.759267 14 O 2.691552 2.299239 3.538827 4.678648 5.642287 15 H 1.081200 2.155326 3.406463 3.872545 4.955031 16 N 2.436105 3.692108 4.225365 3.739025 4.606595 17 O 3.459242 4.587491 4.879639 4.121549 4.798874 18 O 2.723484 4.092604 4.907472 4.662163 5.604151 19 O 4.728928 5.005305 4.307321 2.956601 2.752133 20 H 6.086226 6.835547 6.577469 5.407790 5.500238 21 H 5.905129 6.655143 6.334748 5.069222 5.116509 22 H 6.247325 6.706692 6.109858 4.781475 4.544121 11 12 13 14 15 11 H 0.000000 12 N 2.657727 0.000000 13 O 2.384549 1.211304 0.000000 14 O 3.856967 1.210418 2.153799 0.000000 15 H 4.284809 2.678293 3.878373 2.403410 0.000000 16 N 5.305444 4.888815 5.946604 4.971285 2.643042 17 O 5.940163 5.870068 6.862531 6.037586 3.765045 18 O 5.962655 5.037287 6.189491 4.846137 2.458465 19 O 5.030908 6.458624 6.972608 7.201558 5.638971 20 H 7.452854 8.236656 8.989210 8.676280 6.650984 21 H 7.226190 8.114548 8.865915 8.591538 6.525019 22 H 6.840451 8.161174 8.732809 8.815908 7.032814 16 17 18 19 20 16 N 0.000000 17 O 1.210610 0.000000 18 O 1.211449 2.158407 0.000000 19 O 3.925817 3.405091 5.107031 0.000000 20 H 4.395625 3.924863 5.019957 3.698017 0.000000 21 H 4.066675 3.202037 4.957501 2.658093 1.791812 22 H 4.950191 4.400140 5.866285 2.605682 1.792517 21 22 21 H 0.000000 22 H 1.781076 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.174883 -0.452725 -0.812045 2 8 0 2.748066 -0.318000 -0.834786 3 6 0 2.116336 -0.941206 0.150617 4 6 0 0.637943 -0.670155 0.131860 5 6 0 0.080079 0.599575 0.098503 6 6 0 -1.278857 0.811407 0.000873 7 6 0 -2.088513 -0.306359 -0.035297 8 6 0 -1.585595 -1.593053 0.017605 9 6 0 -0.213414 -1.766773 0.098427 10 1 0 0.213880 -2.760793 0.134833 11 1 0 -2.263780 -2.434447 -0.009972 12 7 0 -3.550510 -0.111554 -0.119531 13 8 0 -4.239137 -1.107243 -0.160199 14 8 0 -3.957847 1.028035 -0.142446 15 1 0 -1.688462 1.811510 -0.030921 16 7 0 0.939472 1.786835 0.250197 17 8 0 1.959117 1.645684 0.887360 18 8 0 0.543319 2.821041 -0.240814 19 8 0 2.622431 -1.693882 0.931588 20 1 0 4.538595 0.129538 -1.652746 21 1 0 4.560080 -0.060947 0.128782 22 1 0 4.452198 -1.501162 -0.913511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0731954 0.3332952 0.2685091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.2493472373 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.56D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007037 -0.002209 -0.002859 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.052527329 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0032 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 0.000310753 0.000087888 -0.000286823 2 8 -0.000876830 -0.001735734 0.000281684 3 6 0.001169101 0.001810132 0.000280775 4 6 0.001055568 -0.001788518 -0.001693039 5 6 -0.000774959 -0.000021833 -0.000482890 6 6 -0.000651619 0.000418614 0.000952671 7 6 0.000131734 -0.000267696 0.000282462 8 6 0.000879041 -0.000125832 0.000476965 9 6 0.000558478 0.000098859 -0.000232626 10 1 -0.000306066 0.000089273 0.000085925 11 1 -0.000215002 0.000142517 0.000078292 12 7 0.000321003 -0.000378232 0.000719721 13 8 -0.000368206 0.000136918 -0.000357497 14 8 0.000147640 0.000038806 -0.000464626 15 1 0.000406324 0.000160877 0.000078367 16 7 -0.002042720 -0.000446242 0.001951173 17 8 -0.001301587 0.000617857 0.000051781 18 8 0.001200625 0.000637858 -0.001723793 19 8 0.000652943 0.000708557 -0.000403413 20 1 0.000156383 0.000035792 0.000268519 21 1 -0.000028095 -0.000304575 0.000002503 22 1 -0.000424508 0.000084716 0.000133868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042720 RMS 0.000759593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785932 RMS 0.000726550 Search for a local minimum. Step number 17 out of a maximum of 107 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 DE= -1.66D-04 DEPred=-3.53D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 4.93D-01 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00152 0.00618 0.00977 0.01562 0.02131 Eigenvalues --- 0.02186 0.02245 0.02669 0.02786 0.02802 Eigenvalues --- 0.02814 0.02837 0.02840 0.03230 0.07054 Eigenvalues --- 0.10449 0.10828 0.11930 0.12198 0.15556 Eigenvalues --- 0.15899 0.15959 0.16018 0.16117 0.16402 Eigenvalues --- 0.22321 0.22817 0.23906 0.24525 0.24987 Eigenvalues --- 0.25001 0.25168 0.25250 0.25829 0.26169 Eigenvalues --- 0.27940 0.29696 0.31968 0.32139 0.32388 Eigenvalues --- 0.33271 0.33358 0.33767 0.34594 0.36374 Eigenvalues --- 0.41963 0.43871 0.49015 0.50486 0.52111 Eigenvalues --- 0.55744 0.56039 0.56223 0.62996 0.72430 Eigenvalues --- 0.94587 0.94723 0.95189 0.96261 0.99724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-8.05914844D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63991 0.36009 Iteration 1 RMS(Cart)= 0.02019837 RMS(Int)= 0.00048234 Iteration 2 RMS(Cart)= 0.00051305 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 -0.00012 0.00015 -0.00032 -0.00017 2.70845 R2 2.05111 -0.00020 -0.00007 -0.00024 -0.00032 2.05080 R3 2.05887 -0.00027 -0.00036 -0.00013 -0.00049 2.05838 R4 2.05834 -0.00043 -0.00031 -0.00049 -0.00080 2.05755 R5 2.50593 0.00159 0.00009 0.00242 0.00250 2.50843 R6 2.84055 -0.00029 0.00012 -0.00175 -0.00163 2.83892 R7 2.26181 0.00103 0.00015 0.00042 0.00057 2.26238 R8 2.62157 0.00279 0.00047 0.00177 0.00225 2.62382 R9 2.62427 0.00070 0.00024 0.00021 0.00045 2.62472 R10 2.60557 0.00127 -0.00017 0.00115 0.00097 2.60654 R11 2.78448 0.00204 0.00101 0.00235 0.00337 2.78785 R12 2.60909 0.00056 0.00092 0.00019 0.00110 2.61019 R13 2.04317 -0.00027 -0.00007 -0.00028 -0.00035 2.04282 R14 2.61255 0.00018 -0.00032 0.00034 0.00002 2.61257 R15 2.79173 -0.00006 0.00026 0.00014 0.00041 2.79214 R16 2.61820 0.00054 0.00057 0.00013 0.00069 2.61890 R17 2.04286 -0.00018 -0.00026 -0.00008 -0.00034 2.04252 R18 2.04578 -0.00030 -0.00011 -0.00038 -0.00048 2.04530 R19 2.28903 -0.00049 -0.00034 -0.00013 -0.00047 2.28857 R20 2.28736 -0.00037 0.00003 -0.00020 -0.00017 2.28719 R21 2.28772 0.00042 0.00040 0.00000 0.00040 2.28812 R22 2.28931 -0.00206 -0.00092 -0.00144 -0.00235 2.28695 A1 1.84508 -0.00045 -0.00059 -0.00087 -0.00146 1.84362 A2 1.90905 0.00016 0.00183 -0.00134 0.00049 1.90955 A3 1.92030 0.00022 -0.00084 0.00092 0.00008 1.92038 A4 1.93636 0.00003 0.00020 -0.00034 -0.00014 1.93622 A5 1.93788 0.00004 -0.00020 0.00058 0.00038 1.93826 A6 1.91405 0.00001 -0.00037 0.00096 0.00059 1.91464 A7 2.00232 0.00080 0.00229 -0.00022 0.00207 2.00439 A8 1.95468 -0.00233 -0.00016 -0.00804 -0.00819 1.94649 A9 2.18826 0.00133 0.00221 0.00117 0.00339 2.19164 A10 2.13816 0.00096 -0.00185 0.00660 0.00475 2.14292 A11 2.16621 0.00072 0.00214 -0.00536 -0.00321 2.16300 A12 2.04977 -0.00065 -0.00172 0.00401 0.00230 2.05207 A13 2.06650 -0.00007 -0.00028 0.00139 0.00112 2.06762 A14 2.13963 -0.00103 -0.00047 -0.00136 -0.00183 2.13780 A15 2.09493 0.00246 0.00281 0.00074 0.00355 2.09849 A16 2.04691 -0.00143 -0.00217 0.00044 -0.00172 2.04520 A17 2.04367 0.00043 0.00028 0.00000 0.00028 2.04395 A18 2.11481 0.00006 0.00189 0.00026 0.00215 2.11696 A19 2.12460 -0.00049 -0.00219 -0.00022 -0.00240 2.12220 A20 2.14023 0.00038 0.00064 0.00054 0.00118 2.14140 A21 2.06585 -0.00020 -0.00067 -0.00005 -0.00072 2.06513 A22 2.07705 -0.00017 0.00004 -0.00051 -0.00047 2.07659 A23 2.07055 -0.00011 -0.00133 0.00041 -0.00092 2.06963 A24 2.08886 -0.00011 0.00036 -0.00086 -0.00050 2.08836 A25 2.12377 0.00022 0.00097 0.00045 0.00142 2.12519 A26 2.10547 0.00040 0.00116 -0.00102 0.00014 2.10561 A27 2.07406 -0.00033 -0.00250 0.00121 -0.00129 2.07278 A28 2.10365 -0.00008 0.00133 -0.00019 0.00114 2.10480 A29 2.04443 -0.00008 -0.00012 0.00023 0.00011 2.04454 A30 2.04684 -0.00032 -0.00029 -0.00046 -0.00075 2.04609 A31 2.19192 0.00040 0.00041 0.00022 0.00064 2.19255 A32 2.03921 0.00141 0.00042 0.00137 0.00179 2.04100 A33 2.04363 0.00002 -0.00229 0.00259 0.00030 2.04393 A34 2.19973 -0.00143 0.00184 -0.00392 -0.00208 2.19765 D1 -3.11329 -0.00010 0.00179 -0.00528 -0.00348 -3.11677 D2 -1.02736 -0.00024 0.00265 -0.00687 -0.00422 -1.03158 D3 1.07622 0.00000 0.00282 -0.00596 -0.00313 1.07309 D4 3.06197 0.00031 0.00703 -0.00569 0.00135 3.06332 D5 -0.14782 -0.00033 0.01051 -0.00986 0.00064 -0.14717 D6 -0.91766 -0.00070 0.04300 -0.03184 0.01116 -0.90650 D7 2.18269 -0.00067 0.04827 -0.03041 0.01786 2.20055 D8 2.28985 -0.00011 0.03948 -0.02759 0.01189 2.30174 D9 -0.89298 -0.00008 0.04475 -0.02616 0.01859 -0.87440 D10 3.07163 -0.00021 0.00523 -0.00051 0.00470 3.07634 D11 -0.13446 -0.00034 0.00856 -0.00378 0.00475 -0.12971 D12 -0.02835 -0.00023 -0.00007 -0.00201 -0.00208 -0.03042 D13 3.04874 -0.00036 0.00326 -0.00528 -0.00202 3.04672 D14 -3.08957 0.00020 -0.00460 0.00323 -0.00139 -3.09097 D15 0.05012 0.00009 -0.00500 0.00260 -0.00243 0.04770 D16 0.01320 0.00026 0.00041 0.00441 0.00482 0.01802 D17 -3.13029 0.00014 0.00000 0.00378 0.00379 -3.12650 D18 0.02359 0.00001 0.00085 -0.00382 -0.00297 0.02062 D19 -3.13331 0.00000 -0.00026 -0.00095 -0.00119 -3.13450 D20 -3.05518 0.00001 -0.00254 -0.00065 -0.00321 -3.05838 D21 0.07112 -0.00001 -0.00365 0.00223 -0.00142 0.06969 D22 -0.48333 -0.00052 -0.07836 0.01843 -0.05993 -0.54326 D23 2.69353 -0.00046 -0.07754 0.01746 -0.06008 2.63345 D24 2.59713 -0.00064 -0.07516 0.01526 -0.05990 2.53722 D25 -0.50920 -0.00058 -0.07434 0.01429 -0.06005 -0.56925 D26 -0.00394 0.00019 -0.00203 0.00757 0.00554 0.00160 D27 3.12608 0.00014 -0.00084 0.00552 0.00468 3.13076 D28 -3.13014 0.00020 -0.00096 0.00467 0.00371 -3.12643 D29 -0.00012 0.00015 0.00023 0.00262 0.00285 0.00273 D30 -0.01005 -0.00019 0.00238 -0.00535 -0.00296 -0.01301 D31 3.13716 -0.00016 0.00260 -0.00608 -0.00348 3.13367 D32 -3.14000 -0.00013 0.00118 -0.00329 -0.00210 3.14109 D33 0.00721 -0.00010 0.00141 -0.00403 -0.00262 0.00459 D34 3.13206 0.00007 0.00050 0.00340 0.00389 3.13595 D35 -0.00913 0.00003 0.00056 0.00326 0.00383 -0.00530 D36 -0.02068 0.00003 0.00164 0.00144 0.00308 -0.01760 D37 3.12132 -0.00002 0.00171 0.00130 0.00301 3.12434 D38 0.00519 -0.00005 -0.00151 -0.00087 -0.00239 0.00280 D39 -3.13447 0.00007 -0.00109 -0.00023 -0.00134 -3.13581 D40 3.14105 -0.00008 -0.00174 -0.00013 -0.00187 3.13918 D41 0.00139 0.00004 -0.00132 0.00052 -0.00081 0.00058 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.100004 0.001800 NO RMS Displacement 0.020217 0.001200 NO Predicted change in Energy=-9.569636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091172 -0.445079 0.018370 2 8 0 0.331571 -0.572918 1.425523 3 6 0 1.184074 0.311662 1.928273 4 6 0 1.298482 0.180483 3.420447 5 6 0 0.210856 0.173437 4.283499 6 6 0 0.344421 -0.024018 5.642066 7 6 0 1.625224 -0.193786 6.130520 8 6 0 2.743561 -0.169825 5.318063 9 6 0 2.569607 0.017285 3.955955 10 1 0 3.421969 0.036194 3.289208 11 1 0 3.723990 -0.300835 5.753771 12 7 0 1.800455 -0.393364 7.583992 13 8 0 2.931780 -0.546014 7.988298 14 8 0 0.801800 -0.390623 8.267782 15 1 0 -0.516638 -0.032218 6.295597 16 7 0 -1.143310 0.462364 3.774419 17 8 0 -1.225933 1.223764 2.836583 18 8 0 -2.072103 -0.052716 4.354617 19 8 0 1.847992 1.078415 1.292197 20 1 0 -0.635820 -1.213168 -0.225055 21 1 0 -0.305595 0.547201 -0.192379 22 1 0 1.017840 -0.594644 -0.533370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433252 0.000000 3 C 2.326977 1.327403 0.000000 4 C 3.663748 2.341421 1.502291 0.000000 5 C 4.311405 2.956290 2.552126 1.388467 0.000000 6 C 5.645120 4.252140 3.822297 2.426447 1.379323 7 C 6.306729 4.894310 4.255463 2.755237 2.355158 8 C 5.932763 4.596961 3.762247 2.410791 2.757307 9 C 4.675574 3.429319 2.473429 1.388942 2.386498 10 H 4.692996 3.659904 2.633666 2.132426 3.364327 11 H 6.790655 5.506021 4.632576 3.399876 3.837804 12 N 7.756478 6.333767 5.732725 4.232775 3.706931 13 O 8.461618 7.059166 6.365059 4.905173 4.652587 14 O 8.280142 6.860820 6.389734 4.906069 4.067171 15 H 6.320084 4.972870 4.699382 3.406815 2.149437 16 N 4.056513 2.960472 2.974505 2.483365 1.475265 17 O 3.530174 2.764955 2.732232 2.793207 2.293713 18 O 4.861763 3.824638 4.077082 3.505410 2.295235 19 O 2.651431 2.245931 1.197201 2.374382 3.528043 20 H 1.085235 2.017467 3.205300 4.355855 4.792348 21 H 1.089248 2.068393 2.602260 3.969893 4.521051 22 H 1.088807 2.075741 2.628443 4.038843 4.944027 6 7 8 9 10 6 C 0.000000 7 C 1.381254 0.000000 8 C 2.425305 1.382511 0.000000 9 C 2.792155 2.380156 1.385860 0.000000 10 H 3.874386 3.369605 2.149171 1.082326 0.000000 11 H 3.392726 2.134999 1.080855 2.160080 2.505769 12 N 2.455102 1.477538 2.464518 3.731337 4.610747 13 O 3.531530 2.298367 2.703164 4.087574 4.760325 14 O 2.690349 2.298839 3.538365 4.677968 5.642132 15 H 1.081015 2.154280 3.406376 3.873149 4.955368 16 N 2.436805 3.694120 4.229688 3.743902 4.610728 17 O 3.448726 4.581328 4.884334 4.136993 4.818525 18 O 2.738237 4.104139 4.912490 4.659325 5.597127 19 O 4.732594 5.007742 4.309030 2.956743 2.748032 20 H 6.066141 6.822374 6.575328 5.410141 5.511497 21 H 5.898267 6.652531 6.338489 5.075063 5.126139 22 H 6.238199 6.703509 6.115379 4.789204 4.559594 11 12 13 14 15 11 H 0.000000 12 N 2.656737 0.000000 13 O 2.383446 1.211058 0.000000 14 O 3.855841 1.210326 2.153851 0.000000 15 H 4.283533 2.675688 3.875668 2.399217 0.000000 16 N 5.309512 4.889874 5.948105 4.970045 2.644555 17 O 5.944420 5.857647 6.852654 6.017962 3.747716 18 O 5.967738 5.053871 6.203695 4.866863 2.487428 19 O 5.032628 6.461816 6.975036 7.204954 5.644377 20 H 7.455647 8.221237 8.979534 8.652838 6.627802 21 H 7.232802 8.111230 8.865618 8.583714 6.517215 22 H 6.851111 8.157485 8.734092 8.806167 7.021805 16 17 18 19 20 16 N 0.000000 17 O 1.210824 0.000000 18 O 1.210204 2.156347 0.000000 19 O 3.935585 3.443148 5.101472 0.000000 20 H 4.365862 3.957335 4.937910 3.704421 0.000000 21 H 4.055175 3.237185 4.914837 2.669099 1.791373 22 H 4.934053 4.438210 5.808085 2.611700 1.792268 21 22 21 H 0.000000 22 H 1.780889 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.167784 -0.439401 -0.816604 2 8 0 2.740536 -0.308968 -0.829288 3 6 0 2.112983 -0.952847 0.147235 4 6 0 0.636006 -0.678896 0.127980 5 6 0 0.084320 0.594995 0.101849 6 6 0 -1.274639 0.812035 0.008815 7 6 0 -2.088680 -0.303039 -0.033726 8 6 0 -1.592147 -1.592389 0.014950 9 6 0 -0.220278 -1.771974 0.094525 10 1 0 0.203959 -2.767095 0.128986 11 1 0 -2.274864 -2.429816 -0.014400 12 7 0 -3.549889 -0.101392 -0.119307 13 8 0 -4.243029 -1.093583 -0.161438 14 8 0 -3.951062 1.040296 -0.141636 15 1 0 -1.683003 1.812630 -0.016533 16 7 0 0.947265 1.781545 0.256220 17 8 0 1.936336 1.654928 0.943098 18 8 0 0.583586 2.801893 -0.283430 19 8 0 2.620072 -1.719527 0.914277 20 1 0 4.523396 0.157527 -1.650241 21 1 0 4.557485 -0.060784 0.127452 22 1 0 4.447811 -1.484734 -0.936457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0697086 0.3335544 0.2688779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.8681231643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.82D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001383 0.000192 0.001147 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.052618490 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0032 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 0.000174132 0.000070421 -0.000152716 2 8 -0.000889986 -0.000237008 0.000205048 3 6 0.000870118 0.000996489 0.000164696 4 6 0.000530914 -0.000260732 -0.000605161 5 6 -0.000379710 -0.000002993 -0.000322430 6 6 -0.000404865 0.000031383 0.000292236 7 6 0.000072183 -0.000030138 0.000170381 8 6 0.000363044 -0.000115258 0.000253030 9 6 0.000067016 -0.000022295 -0.000117806 10 1 -0.000116727 0.000028469 0.000023520 11 1 -0.000084590 0.000093533 0.000012833 12 7 0.000107704 -0.000121926 0.000307872 13 8 -0.000187477 0.000056468 -0.000177318 14 8 0.000114046 0.000004804 -0.000161526 15 1 0.000129387 0.000030955 0.000019051 16 7 -0.001042054 -0.000124144 0.000725117 17 8 0.000526074 -0.000055639 -0.000494560 18 8 0.000554391 -0.000030855 -0.000156312 19 8 -0.000264926 -0.000198763 -0.000063398 20 1 0.000101815 -0.000008831 0.000063200 21 1 -0.000071250 -0.000143268 -0.000003832 22 1 -0.000169239 0.000039330 0.000018076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042054 RMS 0.000329177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891965 RMS 0.000252925 Search for a local minimum. Step number 18 out of a maximum of 107 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 DE= -9.12D-05 DEPred=-9.57D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.0481D+00 3.7784D-01 Trust test= 9.53D-01 RLast= 1.26D-01 DXMaxT set to 1.22D+00 ITU= 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00157 0.00617 0.01027 0.01467 0.02136 Eigenvalues --- 0.02196 0.02261 0.02602 0.02795 0.02803 Eigenvalues --- 0.02813 0.02819 0.02840 0.03298 0.07085 Eigenvalues --- 0.10420 0.10841 0.12029 0.12218 0.15556 Eigenvalues --- 0.15895 0.15937 0.16014 0.16116 0.16391 Eigenvalues --- 0.21623 0.22385 0.23015 0.24422 0.24622 Eigenvalues --- 0.24996 0.25014 0.25215 0.25826 0.26212 Eigenvalues --- 0.28445 0.29763 0.31967 0.32145 0.32371 Eigenvalues --- 0.33275 0.33356 0.33716 0.34582 0.35723 Eigenvalues --- 0.42772 0.43724 0.48941 0.50623 0.51602 Eigenvalues --- 0.55733 0.56028 0.56180 0.59368 0.76375 Eigenvalues --- 0.94160 0.94622 0.94797 0.96259 0.99499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-9.93190565D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09178 -0.03478 -0.05700 Iteration 1 RMS(Cart)= 0.00564745 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70845 0.00007 -0.00004 0.00007 0.00003 2.70848 R2 2.05080 -0.00008 -0.00002 -0.00019 -0.00021 2.05059 R3 2.05838 -0.00011 0.00001 -0.00022 -0.00021 2.05817 R4 2.05755 -0.00015 -0.00002 -0.00040 -0.00043 2.05712 R5 2.50843 0.00065 0.00022 0.00132 0.00153 2.50996 R6 2.83892 -0.00016 -0.00017 -0.00004 -0.00021 2.83871 R7 2.26238 -0.00024 0.00003 -0.00031 -0.00028 2.26210 R8 2.62382 0.00029 0.00013 0.00138 0.00151 2.62533 R9 2.62472 0.00013 0.00000 0.00032 0.00032 2.62504 R10 2.60654 0.00031 0.00012 0.00068 0.00080 2.60734 R11 2.78785 -0.00010 0.00015 0.00032 0.00047 2.78831 R12 2.61019 0.00028 -0.00004 0.00035 0.00031 2.61050 R13 2.04282 -0.00009 -0.00002 -0.00019 -0.00021 2.04261 R14 2.61257 0.00027 0.00005 0.00024 0.00030 2.61286 R15 2.79214 -0.00001 0.00000 0.00010 0.00010 2.79224 R16 2.61890 0.00043 -0.00003 0.00061 0.00059 2.61948 R17 2.04252 -0.00008 0.00001 -0.00022 -0.00021 2.04231 R18 2.04530 -0.00011 -0.00003 -0.00029 -0.00032 2.04498 R19 2.28857 -0.00025 0.00001 -0.00028 -0.00027 2.28830 R20 2.28719 -0.00017 -0.00002 -0.00018 -0.00020 2.28698 R21 2.28812 0.00032 -0.00003 0.00017 0.00015 2.28827 R22 2.28695 -0.00050 -0.00007 -0.00066 -0.00073 2.28622 A1 1.84362 -0.00014 -0.00004 -0.00102 -0.00106 1.84256 A2 1.90955 0.00008 -0.00024 0.00051 0.00026 1.90981 A3 1.92038 0.00012 0.00014 0.00072 0.00086 1.92124 A4 1.93622 -0.00001 -0.00004 -0.00028 -0.00033 1.93589 A5 1.93826 -0.00004 0.00007 -0.00039 -0.00033 1.93793 A6 1.91464 0.00000 0.00011 0.00045 0.00056 1.91520 A7 2.00439 0.00021 -0.00017 0.00069 0.00052 2.00491 A8 1.94649 -0.00086 -0.00073 -0.00208 -0.00281 1.94368 A9 2.19164 0.00019 -0.00004 -0.00084 -0.00088 2.19077 A10 2.14292 0.00069 0.00073 0.00299 0.00371 2.14663 A11 2.16300 -0.00089 -0.00063 -0.00139 -0.00203 2.16097 A12 2.05207 0.00088 0.00048 0.00184 0.00233 2.05440 A13 2.06762 0.00001 0.00015 -0.00051 -0.00037 2.06725 A14 2.13780 0.00010 -0.00009 -0.00004 -0.00013 2.13767 A15 2.09849 -0.00040 -0.00012 0.00133 0.00121 2.09970 A16 2.04520 0.00030 0.00019 -0.00117 -0.00099 2.04421 A17 2.04395 -0.00013 -0.00002 0.00009 0.00007 2.04402 A18 2.11696 0.00015 -0.00010 0.00052 0.00042 2.11738 A19 2.12220 -0.00001 0.00013 -0.00060 -0.00047 2.12173 A20 2.14140 0.00007 0.00001 0.00012 0.00012 2.14153 A21 2.06513 -0.00003 0.00004 -0.00005 -0.00001 2.06512 A22 2.07659 -0.00004 -0.00005 -0.00007 -0.00011 2.07647 A23 2.06963 0.00000 0.00013 -0.00017 -0.00004 2.06958 A24 2.08836 -0.00005 -0.00010 -0.00028 -0.00038 2.08797 A25 2.12519 0.00005 -0.00002 0.00045 0.00043 2.12562 A26 2.10561 -0.00004 -0.00017 0.00051 0.00034 2.10594 A27 2.07278 -0.00003 0.00028 -0.00071 -0.00043 2.07234 A28 2.10480 0.00007 -0.00011 0.00020 0.00010 2.10489 A29 2.04454 -0.00008 0.00003 -0.00020 -0.00018 2.04437 A30 2.04609 -0.00005 -0.00002 -0.00015 -0.00017 2.04592 A31 2.19255 0.00013 -0.00001 0.00035 0.00035 2.19290 A32 2.04100 -0.00061 0.00010 -0.00147 -0.00137 2.03963 A33 2.04393 0.00002 0.00039 -0.00046 -0.00007 2.04386 A34 2.19765 0.00061 -0.00048 0.00202 0.00154 2.19919 D1 -3.11677 -0.00012 -0.00060 -0.00977 -0.01037 -3.12715 D2 -1.03158 -0.00018 -0.00081 -0.01042 -0.01122 -1.04280 D3 1.07309 -0.00005 -0.00073 -0.00909 -0.00983 1.06326 D4 3.06332 -0.00007 -0.00099 0.00260 0.00161 3.06492 D5 -0.14717 0.00014 -0.00160 0.00384 0.00224 -0.14493 D6 -0.90650 0.00023 -0.00578 0.01268 0.00690 -0.89960 D7 2.20055 0.00025 -0.00600 0.01071 0.00471 2.20525 D8 2.30174 0.00004 -0.00516 0.01165 0.00649 2.30823 D9 -0.87440 0.00006 -0.00538 0.00967 0.00430 -0.87010 D10 3.07634 0.00011 -0.00040 -0.00175 -0.00214 3.07420 D11 -0.12971 0.00017 -0.00092 0.00047 -0.00044 -0.13015 D12 -0.03042 0.00007 -0.00018 0.00020 0.00002 -0.03041 D13 3.04672 0.00013 -0.00070 0.00242 0.00172 3.04844 D14 -3.09097 -0.00004 0.00060 0.00187 0.00248 -3.08849 D15 0.04770 0.00000 0.00057 0.00186 0.00244 0.05013 D16 0.01802 -0.00004 0.00038 -0.00001 0.00037 0.01839 D17 -3.12650 0.00000 0.00035 -0.00002 0.00033 -3.12617 D18 0.02062 -0.00007 -0.00041 -0.00096 -0.00136 0.01925 D19 -3.13450 -0.00003 -0.00007 -0.00001 -0.00008 -3.13458 D20 -3.05838 -0.00010 0.00011 -0.00320 -0.00309 -3.06147 D21 0.06969 -0.00006 0.00045 -0.00226 -0.00181 0.06788 D22 -0.54326 0.00037 0.00690 -0.00744 -0.00053 -0.54379 D23 2.63345 -0.00016 0.00676 -0.01031 -0.00355 2.62990 D24 2.53722 0.00042 0.00640 -0.00529 0.00111 2.53833 D25 -0.56925 -0.00012 0.00626 -0.00817 -0.00191 -0.57116 D26 0.00160 0.00003 0.00083 0.00161 0.00244 0.00404 D27 3.13076 0.00005 0.00056 0.00219 0.00275 3.13351 D28 -3.12643 -0.00001 0.00049 0.00066 0.00115 -3.12528 D29 0.00273 0.00001 0.00023 0.00123 0.00146 0.00419 D30 -0.01301 0.00000 -0.00065 -0.00147 -0.00211 -0.01513 D31 3.13367 -0.00004 -0.00073 -0.00188 -0.00261 3.13107 D32 3.14109 -0.00002 -0.00038 -0.00204 -0.00243 3.13866 D33 0.00459 -0.00006 -0.00046 -0.00245 -0.00292 0.00167 D34 3.13595 0.00000 0.00028 0.00132 0.00159 3.13755 D35 -0.00530 -0.00001 0.00026 0.00134 0.00160 -0.00370 D36 -0.01760 0.00002 0.00002 0.00187 0.00189 -0.01570 D37 3.12434 0.00001 0.00001 0.00189 0.00190 3.12623 D38 0.00280 0.00001 0.00002 0.00062 0.00064 0.00344 D39 -3.13581 -0.00003 0.00005 0.00063 0.00068 -3.13513 D40 3.13918 0.00004 0.00010 0.00103 0.00114 3.14032 D41 0.00058 0.00000 0.00014 0.00104 0.00118 0.00176 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.019790 0.001800 NO RMS Displacement 0.005652 0.001200 NO Predicted change in Energy=-1.068715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086301 -0.446183 0.022389 2 8 0 0.328955 -0.568486 1.429661 3 6 0 1.187878 0.314028 1.927228 4 6 0 1.303061 0.184286 3.419354 5 6 0 0.213423 0.176657 4.281147 6 6 0 0.345018 -0.021850 5.640180 7 6 0 1.625078 -0.193682 6.130315 8 6 0 2.744992 -0.167992 5.319820 9 6 0 2.573270 0.020585 3.957315 10 1 0 3.426549 0.040256 3.292040 11 1 0 3.724488 -0.298360 5.757545 12 7 0 1.797774 -0.397900 7.583497 13 8 0 2.928444 -0.550535 7.989211 14 8 0 0.797785 -0.398576 8.265150 15 1 0 -0.516641 -0.030510 6.292733 16 7 0 -1.141105 0.463718 3.771261 17 8 0 -1.222661 1.225252 2.833338 18 8 0 -2.068923 -0.055149 4.348828 19 8 0 1.852909 1.075144 1.285845 20 1 0 -0.637369 -1.218627 -0.216627 21 1 0 -0.316067 0.543120 -0.191144 22 1 0 1.012238 -0.593599 -0.530709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433266 0.000000 3 C 2.328048 1.328215 0.000000 4 C 3.662973 2.339750 1.502179 0.000000 5 C 4.305939 2.949502 2.551347 1.389264 0.000000 6 C 5.639732 4.245886 3.822204 2.427428 1.379744 7 C 6.303836 4.890457 4.256155 2.756059 2.355704 8 C 5.933701 4.596844 3.763858 2.411438 2.757982 9 C 4.678304 3.431179 2.475211 1.389111 2.387070 10 H 4.699415 3.665258 2.636154 2.132172 3.364687 11 H 6.793399 5.507558 4.634731 3.400499 3.838355 12 N 7.752537 6.329000 5.733428 4.233647 3.707533 13 O 8.459251 7.055875 6.365900 4.905653 4.652944 14 O 8.273547 6.853655 6.389776 4.906808 4.067512 15 H 6.312966 4.965271 4.699119 3.407896 2.149974 16 N 4.048269 2.951205 2.974395 2.485129 1.475511 17 O 3.522572 2.755960 2.731678 2.793975 2.293041 18 O 4.849327 3.812463 4.075193 3.505927 2.295086 19 O 2.651728 2.246028 1.197053 2.376515 3.530868 20 H 1.085124 2.016612 3.205724 4.353595 4.785460 21 H 1.089136 2.068509 2.608033 3.973164 4.518412 22 H 1.088581 2.076188 2.626041 4.036420 4.938153 6 7 8 9 10 6 C 0.000000 7 C 1.381416 0.000000 8 C 2.425667 1.382668 0.000000 9 C 2.792658 2.380527 1.386171 0.000000 10 H 3.874720 3.369842 2.149367 1.082157 0.000000 11 H 3.392793 2.134815 1.080746 2.160522 2.506421 12 N 2.455279 1.477589 2.464613 3.731718 4.611019 13 O 3.531507 2.298174 2.702896 4.087605 4.760311 14 O 2.690239 2.298677 3.538326 4.678192 5.642234 15 H 1.080905 2.154057 3.406421 3.873542 4.955594 16 N 2.436637 3.694466 4.230702 3.745338 4.612205 17 O 3.448369 4.581817 4.885283 4.138071 4.819728 18 O 2.737848 4.103478 4.912162 4.659289 5.596974 19 O 4.736810 5.013055 4.314412 2.961042 2.751755 20 H 6.058015 6.815632 6.572400 5.409772 5.514613 21 H 5.895810 6.653703 6.344012 5.082423 5.137375 22 H 6.233134 6.701100 6.116557 4.791284 4.565532 11 12 13 14 15 11 H 0.000000 12 N 2.656357 0.000000 13 O 2.382774 1.210915 0.000000 14 O 3.855349 1.210219 2.153820 0.000000 15 H 4.283146 2.675363 3.875187 2.398670 0.000000 16 N 5.310375 4.890045 5.948197 4.969696 2.644246 17 O 5.945306 5.858469 6.853329 6.018604 3.747374 18 O 5.967181 5.052911 6.202538 4.865546 2.487761 19 O 5.038395 6.467869 6.981027 7.210814 5.648554 20 H 7.454087 8.212518 8.972020 8.641336 6.618003 21 H 7.240240 8.111652 8.867985 8.581163 6.512291 22 H 6.854605 8.154490 8.732854 8.800634 7.015262 16 17 18 19 20 16 N 0.000000 17 O 1.210902 0.000000 18 O 1.209816 2.156919 0.000000 19 O 3.938940 3.446215 5.102960 0.000000 20 H 4.357440 3.951885 4.924064 3.704091 0.000000 21 H 4.048166 3.230280 4.903242 2.677500 1.790987 22 H 4.925622 4.429425 5.795979 2.606012 1.791789 21 22 21 H 0.000000 22 H 1.780963 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.163652 -0.431773 -0.821551 2 8 0 2.736175 -0.303202 -0.827202 3 6 0 2.112599 -0.956037 0.147022 4 6 0 0.635575 -0.682764 0.130838 5 6 0 0.085532 0.592733 0.106045 6 6 0 -1.273540 0.811848 0.013271 7 6 0 -2.089208 -0.302127 -0.032065 8 6 0 -1.594766 -1.592453 0.016455 9 6 0 -0.222894 -1.774307 0.096244 10 1 0 0.199795 -2.769928 0.129959 11 1 0 -2.279143 -2.428388 -0.012728 12 7 0 -3.549960 -0.098251 -0.120986 13 8 0 -4.244310 -1.089392 -0.163794 14 8 0 -3.949058 1.044013 -0.145109 15 1 0 -1.680879 1.812769 -0.010977 16 7 0 0.949299 1.779131 0.259340 17 8 0 1.938760 1.650568 0.945431 18 8 0 0.587116 2.798371 -0.282536 19 8 0 2.624667 -1.726477 0.906723 20 1 0 4.513092 0.164000 -1.658475 21 1 0 4.557993 -0.049888 0.119127 22 1 0 4.445270 -1.476485 -0.941036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0703233 0.3336054 0.2689487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.9502598365 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.82D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000785 -0.000143 0.000221 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052631012 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0032 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 0.000016215 -0.000062515 0.000061031 2 8 -0.000317049 -0.000078446 0.000110134 3 6 0.000294184 0.000335414 -0.000280303 4 6 0.000129965 -0.000106886 -0.000002970 5 6 -0.000029848 -0.000073465 0.000118867 6 6 -0.000146036 -0.000076158 -0.000138891 7 6 0.000120570 0.000068602 -0.000024661 8 6 0.000042911 -0.000059173 0.000135514 9 6 -0.000157889 0.000102613 -0.000093930 10 1 -0.000000380 0.000016484 -0.000044418 11 1 -0.000003726 0.000002405 -0.000027662 12 7 0.000056897 0.000032907 0.000064107 13 8 -0.000033950 0.000007269 -0.000037285 14 8 0.000028318 -0.000011371 -0.000013225 15 1 0.000039108 -0.000003910 0.000010047 16 7 -0.000007972 -0.000153493 0.000081825 17 8 0.000033575 0.000121779 -0.000161802 18 8 0.000098630 0.000044767 -0.000027562 19 8 -0.000106855 -0.000098459 0.000283918 20 1 0.000012338 -0.000037063 -0.000034909 21 1 -0.000048139 -0.000026467 0.000013815 22 1 -0.000020866 0.000055166 0.000008360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335414 RMS 0.000110117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341368 RMS 0.000097706 Search for a local minimum. Step number 19 out of a maximum of 107 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 DE= -1.25D-05 DEPred=-1.07D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.0481D+00 7.5249D-02 Trust test= 1.17D+00 RLast= 2.51D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00166 0.00615 0.01015 0.01092 0.02138 Eigenvalues --- 0.02197 0.02296 0.02673 0.02802 0.02810 Eigenvalues --- 0.02815 0.02820 0.02855 0.03458 0.07098 Eigenvalues --- 0.10496 0.10848 0.12178 0.12301 0.15532 Eigenvalues --- 0.15883 0.15981 0.16018 0.16099 0.16445 Eigenvalues --- 0.22266 0.22826 0.22918 0.24357 0.24618 Eigenvalues --- 0.25013 0.25020 0.25226 0.25832 0.26496 Eigenvalues --- 0.28766 0.29988 0.31965 0.32165 0.32371 Eigenvalues --- 0.33280 0.33363 0.33704 0.34528 0.35374 Eigenvalues --- 0.42015 0.43364 0.48952 0.50534 0.50907 Eigenvalues --- 0.55211 0.55981 0.56125 0.58223 0.74624 Eigenvalues --- 0.93082 0.94626 0.94789 0.95940 1.01016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.68530205D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11510 0.01717 -0.06630 -0.06598 Iteration 1 RMS(Cart)= 0.00789831 RMS(Int)= 0.00005352 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70848 -0.00004 -0.00005 -0.00004 -0.00008 2.70840 R2 2.05059 0.00002 -0.00005 0.00001 -0.00004 2.05055 R3 2.05817 -0.00001 -0.00002 -0.00007 -0.00009 2.05808 R4 2.05712 -0.00002 -0.00010 -0.00012 -0.00022 2.05690 R5 2.50996 0.00024 0.00049 0.00052 0.00102 2.51098 R6 2.83871 -0.00014 -0.00026 0.00009 -0.00017 2.83854 R7 2.26210 -0.00027 0.00002 -0.00051 -0.00049 2.26161 R8 2.62533 -0.00017 0.00038 -0.00022 0.00017 2.62550 R9 2.62504 -0.00016 0.00005 -0.00030 -0.00025 2.62479 R10 2.60734 -0.00011 0.00025 -0.00019 0.00007 2.60741 R11 2.78831 -0.00007 0.00031 -0.00029 0.00002 2.78833 R12 2.61050 0.00013 0.00001 0.00034 0.00035 2.61085 R13 2.04261 -0.00002 -0.00006 -0.00009 -0.00015 2.04247 R14 2.61286 0.00001 0.00009 0.00008 0.00018 2.61304 R15 2.79224 0.00002 0.00002 0.00007 0.00009 2.79233 R16 2.61948 0.00010 0.00006 0.00034 0.00040 2.61988 R17 2.04231 -0.00002 -0.00002 -0.00010 -0.00012 2.04219 R18 2.04498 0.00002 -0.00008 0.00006 -0.00002 2.04496 R19 2.28830 -0.00006 -0.00003 -0.00010 -0.00013 2.28816 R20 2.28698 -0.00002 -0.00005 -0.00004 -0.00010 2.28689 R21 2.28827 0.00021 0.00000 0.00032 0.00032 2.28859 R22 2.28622 -0.00012 -0.00023 -0.00014 -0.00036 2.28586 A1 1.84256 0.00005 -0.00021 0.00029 0.00008 1.84265 A2 1.90981 -0.00001 -0.00024 -0.00006 -0.00030 1.90951 A3 1.92124 0.00000 0.00026 -0.00003 0.00024 1.92148 A4 1.93589 -0.00001 -0.00009 -0.00004 -0.00013 1.93576 A5 1.93793 -0.00001 0.00005 -0.00009 -0.00004 1.93789 A6 1.91520 -0.00001 0.00021 -0.00007 0.00014 1.91534 A7 2.00491 0.00007 -0.00009 0.00011 0.00002 2.00493 A8 1.94368 -0.00031 -0.00138 -0.00102 -0.00240 1.94128 A9 2.19077 0.00034 -0.00006 0.00114 0.00108 2.19185 A10 2.14663 -0.00003 0.00139 -0.00008 0.00131 2.14794 A11 2.16097 -0.00032 -0.00105 -0.00096 -0.00201 2.15896 A12 2.05440 0.00022 0.00089 0.00081 0.00170 2.05610 A13 2.06725 0.00010 0.00016 0.00015 0.00031 2.06756 A14 2.13767 0.00006 -0.00017 0.00021 0.00004 2.13771 A15 2.09970 -0.00031 0.00010 -0.00106 -0.00096 2.09874 A16 2.04421 0.00026 0.00006 0.00080 0.00085 2.04506 A17 2.04402 -0.00007 -0.00001 -0.00030 -0.00030 2.04371 A18 2.11738 0.00006 -0.00001 0.00035 0.00034 2.11771 A19 2.12173 0.00001 0.00003 -0.00007 -0.00004 2.12168 A20 2.14153 0.00001 0.00005 0.00018 0.00023 2.14175 A21 2.06512 0.00000 0.00003 -0.00008 -0.00006 2.06507 A22 2.07647 -0.00001 -0.00008 -0.00009 -0.00017 2.07630 A23 2.06958 -0.00005 0.00012 -0.00020 -0.00008 2.06950 A24 2.08797 0.00003 -0.00018 0.00010 -0.00007 2.08790 A25 2.12562 0.00001 0.00006 0.00010 0.00016 2.12578 A26 2.10594 -0.00004 -0.00016 -0.00004 -0.00020 2.10574 A27 2.07234 -0.00001 0.00024 -0.00027 -0.00003 2.07231 A28 2.10489 0.00005 -0.00008 0.00031 0.00023 2.10512 A29 2.04437 -0.00001 0.00002 -0.00009 -0.00007 2.04429 A30 2.04592 0.00000 -0.00007 0.00005 -0.00002 2.04590 A31 2.19290 0.00001 0.00005 0.00004 0.00009 2.19299 A32 2.03963 -0.00008 0.00000 -0.00038 -0.00038 2.03925 A33 2.04386 0.00002 0.00045 -0.00014 0.00032 2.04417 A34 2.19919 0.00005 -0.00043 0.00051 0.00007 2.19926 D1 -3.12715 -0.00008 -0.00198 -0.00706 -0.00904 -3.13619 D2 -1.04280 -0.00008 -0.00234 -0.00697 -0.00931 -1.05211 D3 1.06326 -0.00010 -0.00206 -0.00711 -0.00917 1.05409 D4 3.06492 -0.00002 -0.00092 -0.00067 -0.00160 3.06333 D5 -0.14493 0.00000 -0.00158 -0.00007 -0.00166 -0.14659 D6 -0.89960 0.00002 -0.00561 -0.00251 -0.00812 -0.90772 D7 2.20525 0.00004 -0.00594 -0.00228 -0.00822 2.19703 D8 2.30823 -0.00002 -0.00491 -0.00315 -0.00806 2.30017 D9 -0.87010 0.00000 -0.00525 -0.00291 -0.00816 -0.87826 D10 3.07420 0.00002 -0.00058 -0.00008 -0.00066 3.07354 D11 -0.13015 -0.00001 -0.00099 -0.00103 -0.00202 -0.13217 D12 -0.03041 -0.00001 -0.00026 -0.00033 -0.00059 -0.03099 D13 3.04844 -0.00003 -0.00067 -0.00128 -0.00195 3.04649 D14 -3.08849 -0.00001 0.00094 -0.00015 0.00080 -3.08769 D15 0.05013 -0.00001 0.00088 -0.00018 0.00070 0.05083 D16 0.01839 0.00000 0.00060 0.00005 0.00065 0.01904 D17 -3.12617 0.00000 0.00054 0.00002 0.00055 -3.12562 D18 0.01925 0.00002 -0.00071 0.00094 0.00023 0.01948 D19 -3.13458 -0.00002 -0.00012 -0.00069 -0.00081 -3.13539 D20 -3.06147 0.00006 -0.00032 0.00193 0.00161 -3.05986 D21 0.06788 0.00002 0.00027 0.00030 0.00057 0.06845 D22 -0.54379 0.00002 0.00637 -0.00015 0.00621 -0.53758 D23 2.62990 0.00003 0.00585 0.00003 0.00588 2.63579 D24 2.53833 -0.00001 0.00598 -0.00107 0.00490 2.54323 D25 -0.57116 0.00000 0.00546 -0.00089 0.00457 -0.56659 D26 0.00404 -0.00003 0.00139 -0.00134 0.00005 0.00409 D27 3.13351 -0.00003 0.00109 -0.00111 -0.00002 3.13349 D28 -3.12528 0.00001 0.00080 0.00029 0.00109 -3.12419 D29 0.00419 0.00001 0.00050 0.00051 0.00102 0.00521 D30 -0.01513 0.00003 -0.00107 0.00110 0.00003 -0.01510 D31 3.13107 0.00001 -0.00124 0.00060 -0.00064 3.13043 D32 3.13866 0.00003 -0.00077 0.00088 0.00010 3.13876 D33 0.00167 0.00001 -0.00094 0.00038 -0.00056 0.00111 D34 3.13755 -0.00001 0.00061 0.00010 0.00071 3.13826 D35 -0.00370 0.00001 0.00059 0.00015 0.00074 -0.00296 D36 -0.01570 -0.00001 0.00032 0.00031 0.00064 -0.01506 D37 3.12623 0.00001 0.00030 0.00037 0.00067 3.12690 D38 0.00344 -0.00001 0.00003 -0.00042 -0.00038 0.00305 D39 -3.13513 -0.00001 0.00010 -0.00039 -0.00029 -3.13542 D40 3.14032 0.00000 0.00020 0.00009 0.00029 3.14062 D41 0.00176 0.00000 0.00027 0.00012 0.00039 0.00215 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.034660 0.001800 NO RMS Displacement 0.007900 0.001200 NO Predicted change in Energy=-3.269797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085693 -0.450702 0.025392 2 8 0 0.334016 -0.572071 1.431710 3 6 0 1.187535 0.317540 1.927372 4 6 0 1.304668 0.186329 3.419128 5 6 0 0.214408 0.178821 4.280278 6 6 0 0.344863 -0.021666 5.639167 7 6 0 1.624741 -0.195364 6.129643 8 6 0 2.745269 -0.169560 5.319840 9 6 0 2.574451 0.021169 3.957308 10 1 0 3.427978 0.041307 3.292380 11 1 0 3.724317 -0.300859 5.758128 12 7 0 1.796593 -0.401722 7.582670 13 8 0 2.926968 -0.555185 7.988682 14 8 0 0.796252 -0.403183 8.263716 15 1 0 -0.516895 -0.029506 6.291472 16 7 0 -1.138699 0.470017 3.768935 17 8 0 -1.216191 1.228829 2.828250 18 8 0 -2.069031 -0.042867 4.347402 19 8 0 1.845630 1.083904 1.285573 20 1 0 -0.625167 -1.234897 -0.213706 21 1 0 -0.334409 0.531950 -0.184423 22 1 0 1.012407 -0.580687 -0.530544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433222 0.000000 3 C 2.328471 1.328752 0.000000 4 C 3.661850 2.338197 1.502089 0.000000 5 C 4.303130 2.948302 2.549978 1.389353 0.000000 6 C 5.636107 4.243319 3.821332 2.427563 1.379779 7 C 6.300456 4.886559 4.255973 2.755908 2.355674 8 C 5.931574 4.592790 3.764657 2.411369 2.758136 9 C 4.677237 3.427846 2.476290 1.388980 2.387251 10 H 4.699591 3.662093 2.638018 2.132028 3.364800 11 H 6.791634 5.503234 4.635987 3.400438 3.838436 12 N 7.748679 6.324750 5.733297 4.233542 3.707577 13 O 8.455634 7.051069 6.366063 4.905357 4.652849 14 O 8.269046 6.849707 6.389194 4.906735 4.067560 15 H 6.309063 4.963437 4.697967 3.408084 2.150140 16 N 4.044870 2.952534 2.970854 2.484529 1.475523 17 O 3.517348 2.756212 2.723954 2.791177 2.292928 18 O 4.846538 3.815226 4.073286 3.506575 2.295157 19 O 2.653385 2.246906 1.196791 2.377044 3.528218 20 H 1.085104 2.016622 3.206269 4.352198 4.785330 21 H 1.089088 2.068221 2.611889 3.973865 4.512146 22 H 1.088466 2.076229 2.622752 4.034059 4.935348 6 7 8 9 10 6 C 0.000000 7 C 1.381603 0.000000 8 C 2.426065 1.382761 0.000000 9 C 2.793125 2.380730 1.386381 0.000000 10 H 3.875174 3.370124 2.149686 1.082147 0.000000 11 H 3.393054 2.134800 1.080681 2.160751 2.506951 12 N 2.455436 1.477635 2.464606 3.731910 4.611321 13 O 3.531590 2.298106 2.702672 4.087595 4.760469 14 O 2.690272 2.298663 3.538312 4.678377 5.642493 15 H 1.080828 2.154136 3.406670 3.873927 4.955965 16 N 2.437309 3.694898 4.230789 3.744921 4.611446 17 O 3.449910 4.582403 4.884330 4.135478 4.816007 18 O 2.737880 4.104094 4.913163 4.660279 5.597969 19 O 4.735860 5.015011 4.319240 2.966269 2.760092 20 H 6.055494 6.810345 6.566195 5.404869 5.509022 21 H 5.889151 6.650916 6.346136 5.086875 5.146304 22 H 6.230846 6.699367 6.115458 4.789888 4.564713 11 12 13 14 15 11 H 0.000000 12 N 2.656172 0.000000 13 O 2.382398 1.210844 0.000000 14 O 3.855128 1.210168 2.153764 0.000000 15 H 4.283220 2.675437 3.875184 2.398694 0.000000 16 N 5.310373 4.890853 5.948693 4.970871 2.645629 17 O 5.944136 5.860040 6.854088 6.021435 3.750510 18 O 5.968215 5.053591 6.203337 4.865920 2.487712 19 O 5.044877 6.470156 6.984810 7.211595 5.646258 20 H 7.446693 8.206253 8.964309 8.635905 6.616799 21 H 7.244359 8.108061 8.866684 8.574609 6.502749 22 H 6.854207 8.152988 8.731747 8.798706 7.013021 16 17 18 19 20 16 N 0.000000 17 O 1.211070 0.000000 18 O 1.209624 2.156936 0.000000 19 O 3.930670 3.431559 5.095977 0.000000 20 H 4.362554 3.958882 4.930455 3.705336 0.000000 21 H 4.034819 3.215491 4.886386 2.686654 1.790850 22 H 4.921052 4.418426 5.794727 2.600655 1.791654 21 22 21 H 0.000000 22 H 1.780919 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.159182 -0.431973 -0.829883 2 8 0 2.731252 -0.308971 -0.833141 3 6 0 2.112379 -0.955061 0.149277 4 6 0 0.635087 -0.683760 0.132669 5 6 0 0.085901 0.592172 0.106300 6 6 0 -1.272980 0.812191 0.012365 7 6 0 -2.089216 -0.301631 -0.032207 8 6 0 -1.595636 -1.592315 0.018203 9 6 0 -0.223722 -1.774904 0.099221 10 1 0 0.198569 -2.770621 0.134704 11 1 0 -2.280608 -2.427717 -0.009873 12 7 0 -3.549855 -0.097133 -0.122308 13 8 0 -4.244600 -1.087974 -0.163646 14 8 0 -3.948287 1.045258 -0.148806 15 1 0 -1.679934 1.813174 -0.012376 16 7 0 0.951294 1.777225 0.260933 17 8 0 1.942762 1.644945 0.943710 18 8 0 0.588982 2.798560 -0.276464 19 8 0 2.627739 -1.717428 0.914463 20 1 0 4.503646 0.149404 -1.678880 21 1 0 4.554827 -0.030840 0.102141 22 1 0 4.444665 -1.477485 -0.930697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0709486 0.3335879 0.2691319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.0783315158 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.77D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000328 -0.000153 0.000145 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.052634188 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0032 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 0.000012973 -0.000125127 0.000097195 2 8 -0.000114895 0.000168200 -0.000004756 3 6 0.000127693 -0.000051870 -0.000138936 4 6 0.000048574 -0.000015724 0.000144554 5 6 0.000075780 -0.000001071 0.000182939 6 6 0.000014497 -0.000010836 -0.000216867 7 6 0.000095217 0.000027218 -0.000089904 8 6 -0.000127732 0.000029418 0.000038096 9 6 -0.000156915 0.000051410 -0.000030477 10 1 0.000036191 -0.000003467 -0.000021699 11 1 0.000036727 -0.000020923 -0.000025953 12 7 0.000020585 0.000050656 -0.000059963 13 8 0.000055838 -0.000008385 0.000026523 14 8 -0.000025796 -0.000009613 0.000042446 15 1 -0.000014137 -0.000024539 0.000025163 16 7 0.000169295 -0.000105143 -0.000038259 17 8 -0.000085440 0.000059853 -0.000052026 18 8 -0.000055620 -0.000010796 0.000064192 19 8 -0.000077146 -0.000067135 0.000135242 20 1 -0.000027595 -0.000036316 -0.000035598 21 1 -0.000035197 0.000052425 -0.000008070 22 1 0.000027102 0.000051766 -0.000033843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216867 RMS 0.000077987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191071 RMS 0.000049027 Search for a local minimum. Step number 20 out of a maximum of 107 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 DE= -3.18D-06 DEPred=-3.27D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 2.0481D+00 7.8271D-02 Trust test= 9.71D-01 RLast= 2.61D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00202 0.00611 0.00774 0.01129 0.02141 Eigenvalues --- 0.02198 0.02328 0.02738 0.02804 0.02815 Eigenvalues --- 0.02818 0.02842 0.02893 0.03908 0.07247 Eigenvalues --- 0.10543 0.10836 0.12177 0.12373 0.15595 Eigenvalues --- 0.15852 0.15975 0.16010 0.16067 0.16446 Eigenvalues --- 0.22385 0.22814 0.22941 0.24528 0.24607 Eigenvalues --- 0.25011 0.25017 0.25234 0.25900 0.26603 Eigenvalues --- 0.28706 0.29895 0.31962 0.32156 0.32426 Eigenvalues --- 0.33276 0.33363 0.33817 0.34513 0.35620 Eigenvalues --- 0.42710 0.43361 0.48968 0.50332 0.50804 Eigenvalues --- 0.54785 0.55965 0.56121 0.61124 0.72282 Eigenvalues --- 0.92915 0.94623 0.94812 0.95751 1.00762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.69281477D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91626 0.21178 -0.19586 0.02398 0.04384 Iteration 1 RMS(Cart)= 0.00530515 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70840 -0.00002 0.00004 -0.00017 -0.00013 2.70827 R2 2.05055 0.00004 -0.00001 0.00011 0.00010 2.05065 R3 2.05808 0.00006 -0.00003 0.00013 0.00010 2.05818 R4 2.05690 0.00004 -0.00002 0.00007 0.00005 2.05696 R5 2.51098 -0.00002 -0.00005 0.00013 0.00009 2.51106 R6 2.83854 0.00000 0.00011 -0.00014 -0.00002 2.83851 R7 2.26161 -0.00016 -0.00001 -0.00009 -0.00011 2.26150 R8 2.62550 -0.00011 0.00008 0.00001 0.00010 2.62559 R9 2.62479 -0.00015 0.00006 -0.00022 -0.00016 2.62463 R10 2.60741 -0.00019 0.00001 -0.00022 -0.00021 2.60720 R11 2.78833 -0.00002 -0.00005 0.00018 0.00013 2.78847 R12 2.61085 -0.00001 0.00005 0.00004 0.00009 2.61094 R13 2.04247 0.00003 0.00000 0.00003 0.00003 2.04250 R14 2.61304 -0.00013 -0.00002 -0.00014 -0.00016 2.61288 R15 2.79233 0.00002 0.00001 0.00006 0.00007 2.79239 R16 2.61988 -0.00005 0.00006 -0.00006 0.00000 2.61988 R17 2.04219 0.00002 -0.00003 0.00003 0.00001 2.04220 R18 2.04496 0.00004 -0.00002 0.00008 0.00006 2.04502 R19 2.28816 0.00005 -0.00003 0.00002 -0.00001 2.28815 R20 2.28689 0.00006 0.00000 0.00002 0.00002 2.28691 R21 2.28859 0.00009 0.00001 0.00002 0.00003 2.28862 R22 2.28586 0.00007 -0.00002 -0.00004 -0.00006 2.28580 A1 1.84265 0.00006 -0.00012 0.00044 0.00032 1.84297 A2 1.90951 -0.00002 0.00025 -0.00040 -0.00015 1.90936 A3 1.92148 0.00001 -0.00002 0.00012 0.00010 1.92158 A4 1.93576 -0.00001 0.00000 -0.00002 -0.00002 1.93574 A5 1.93789 0.00000 -0.00009 0.00018 0.00009 1.93799 A6 1.91534 -0.00004 -0.00003 -0.00030 -0.00032 1.91502 A7 2.00493 -0.00001 0.00020 -0.00009 0.00011 2.00504 A8 1.94128 0.00010 0.00038 -0.00021 0.00017 1.94145 A9 2.19185 0.00002 -0.00016 0.00026 0.00009 2.19194 A10 2.14794 -0.00012 -0.00018 -0.00002 -0.00020 2.14774 A11 2.15896 0.00002 0.00039 -0.00013 0.00026 2.15922 A12 2.05610 -0.00004 -0.00021 -0.00002 -0.00023 2.05587 A13 2.06756 0.00002 -0.00018 0.00015 -0.00003 2.06752 A14 2.13771 0.00001 0.00005 -0.00013 -0.00008 2.13762 A15 2.09874 0.00000 0.00034 0.00020 0.00054 2.09927 A16 2.04506 0.00000 -0.00035 -0.00011 -0.00045 2.04461 A17 2.04371 0.00000 0.00005 0.00003 0.00008 2.04379 A18 2.11771 0.00000 0.00011 0.00000 0.00011 2.11783 A19 2.12168 -0.00001 -0.00016 -0.00004 -0.00020 2.12148 A20 2.14175 -0.00001 -0.00001 0.00002 0.00001 2.14177 A21 2.06507 0.00000 -0.00003 0.00000 -0.00003 2.06504 A22 2.07630 0.00002 0.00004 -0.00002 0.00002 2.07632 A23 2.06950 -0.00001 -0.00010 -0.00002 -0.00012 2.06938 A24 2.08790 0.00003 0.00003 0.00016 0.00019 2.08809 A25 2.12578 -0.00002 0.00006 -0.00013 -0.00007 2.12571 A26 2.10574 0.00000 0.00019 -0.00005 0.00014 2.10589 A27 2.07231 0.00002 -0.00027 0.00008 -0.00019 2.07212 A28 2.10512 -0.00001 0.00008 -0.00003 0.00005 2.10517 A29 2.04429 0.00002 -0.00004 0.00008 0.00004 2.04434 A30 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 A31 2.19299 -0.00002 0.00004 -0.00008 -0.00004 2.19295 A32 2.03925 0.00010 -0.00021 0.00046 0.00025 2.03950 A33 2.04417 -0.00005 -0.00033 0.00022 -0.00012 2.04405 A34 2.19926 -0.00006 0.00056 -0.00070 -0.00015 2.19912 D1 -3.13619 -0.00003 -0.00012 -0.00438 -0.00450 -3.14069 D2 -1.05211 -0.00002 -0.00005 -0.00437 -0.00442 -1.05653 D3 1.05409 -0.00007 0.00007 -0.00491 -0.00485 1.04925 D4 3.06333 -0.00001 0.00110 0.00030 0.00140 3.06473 D5 -0.14659 0.00005 0.00166 0.00071 0.00237 -0.14421 D6 -0.90772 0.00006 0.00604 0.00479 0.01083 -0.89689 D7 2.19703 0.00008 0.00596 0.00492 0.01088 2.20791 D8 2.30017 0.00001 0.00551 0.00437 0.00987 2.31005 D9 -0.87826 0.00002 0.00542 0.00450 0.00992 -0.86834 D10 3.07354 0.00003 0.00010 -0.00010 0.00000 3.07354 D11 -0.13217 0.00004 0.00083 -0.00088 -0.00005 -0.13222 D12 -0.03099 0.00001 0.00018 -0.00022 -0.00004 -0.03103 D13 3.04649 0.00003 0.00092 -0.00101 -0.00009 3.04640 D14 -3.08769 -0.00004 -0.00021 -0.00019 -0.00041 -3.08810 D15 0.05083 -0.00003 -0.00019 -0.00024 -0.00043 0.05040 D16 0.01904 -0.00002 -0.00028 -0.00008 -0.00036 0.01868 D17 -3.12562 -0.00001 -0.00026 -0.00012 -0.00038 -3.12600 D18 0.01948 0.00001 0.00011 0.00050 0.00061 0.02009 D19 -3.13539 0.00000 0.00011 0.00005 0.00016 -3.13523 D20 -3.05986 -0.00001 -0.00062 0.00125 0.00062 -3.05924 D21 0.06845 -0.00001 -0.00063 0.00081 0.00018 0.06863 D22 -0.53758 -0.00003 -0.00606 -0.00202 -0.00809 -0.54566 D23 2.63579 0.00003 -0.00631 -0.00127 -0.00758 2.62821 D24 2.54323 -0.00001 -0.00536 -0.00277 -0.00813 2.53511 D25 -0.56659 0.00004 -0.00561 -0.00201 -0.00762 -0.57421 D26 0.00409 -0.00003 -0.00031 -0.00049 -0.00081 0.00328 D27 3.13349 -0.00002 -0.00007 -0.00057 -0.00063 3.13286 D28 -3.12419 -0.00002 -0.00031 -0.00005 -0.00037 -3.12456 D29 0.00521 -0.00002 -0.00006 -0.00013 -0.00019 0.00502 D30 -0.01510 0.00002 0.00022 0.00021 0.00043 -0.01467 D31 3.13043 0.00002 0.00027 0.00025 0.00052 3.13095 D32 3.13876 0.00002 -0.00003 0.00029 0.00026 3.13902 D33 0.00111 0.00002 0.00002 0.00032 0.00035 0.00145 D34 3.13826 -0.00001 -0.00006 0.00023 0.00017 3.13843 D35 -0.00296 0.00000 -0.00005 0.00025 0.00021 -0.00275 D36 -0.01506 0.00000 0.00018 0.00016 0.00034 -0.01472 D37 3.12690 0.00001 0.00019 0.00018 0.00037 3.12728 D38 0.00305 0.00000 0.00009 0.00008 0.00017 0.00322 D39 -3.13542 -0.00001 0.00007 0.00013 0.00019 -3.13522 D40 3.14062 0.00000 0.00004 0.00005 0.00008 3.14070 D41 0.00215 -0.00001 0.00001 0.00009 0.00010 0.00225 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.021282 0.001800 NO RMS Displacement 0.005305 0.001200 NO Predicted change in Energy=-1.176446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082259 -0.446986 0.025695 2 8 0 0.328000 -0.567509 1.432470 3 6 0 1.190213 0.314407 1.926957 4 6 0 1.306115 0.184360 3.418898 5 6 0 0.215265 0.176383 4.279378 6 6 0 0.345138 -0.023032 5.638369 7 6 0 1.624972 -0.194414 6.129910 8 6 0 2.745922 -0.168293 5.320846 9 6 0 2.575617 0.020864 3.958030 10 1 0 3.429446 0.041045 3.293444 11 1 0 3.724909 -0.298198 5.759699 12 7 0 1.796107 -0.398771 7.583340 13 8 0 2.926400 -0.550039 7.990384 14 8 0 0.795272 -0.400962 8.263678 15 1 0 -0.516934 -0.031444 6.290277 16 7 0 -1.138144 0.465890 3.767673 17 8 0 -1.217255 1.230801 2.832053 18 8 0 -2.067397 -0.054129 4.341418 19 8 0 1.855173 1.074008 1.284300 20 1 0 -0.632945 -1.227292 -0.213411 21 1 0 -0.331686 0.537900 -0.186143 22 1 0 1.008950 -0.582994 -0.528891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433154 0.000000 3 C 2.328535 1.328797 0.000000 4 C 3.662000 2.338357 1.502077 0.000000 5 C 4.301174 2.944651 2.550188 1.389404 0.000000 6 C 5.634798 4.241030 3.821334 2.427455 1.379670 7 C 6.301206 4.887461 4.255905 2.755853 2.355680 8 C 5.933919 4.596215 3.764534 2.411393 2.758203 9 C 4.679634 3.431678 2.476039 1.388894 2.387197 10 H 4.703192 3.667769 2.637457 2.131856 3.364720 11 H 6.794839 5.507852 4.635718 3.400408 3.838512 12 N 7.749684 6.325901 5.733272 4.233523 3.707564 13 O 8.457898 7.053951 6.366064 4.905421 4.652903 14 O 8.268910 6.849196 6.389192 4.906675 4.067478 15 H 6.306877 4.959796 4.698141 3.408064 2.150122 16 N 4.040436 2.944599 2.971940 2.485017 1.475593 17 O 3.518430 2.753282 2.730362 2.794070 2.293177 18 O 4.837439 3.803086 4.071543 3.505496 2.295110 19 O 2.653438 2.246951 1.196735 2.376856 3.530655 20 H 1.085157 2.016842 3.206542 4.352744 4.782773 21 H 1.089140 2.068096 2.613678 3.975387 4.513394 22 H 1.088494 2.076263 2.620949 4.032639 4.932144 6 7 8 9 10 6 C 0.000000 7 C 1.381651 0.000000 8 C 2.426043 1.382678 0.000000 9 C 2.792937 2.380574 1.386381 0.000000 10 H 3.875014 3.370031 2.149741 1.082177 0.000000 11 H 3.393123 2.134845 1.080686 2.160714 2.506950 12 N 2.455484 1.477670 2.464579 3.731837 4.611339 13 O 3.531661 2.298162 2.702728 4.087648 4.760640 14 O 2.690298 2.298702 3.538281 4.678266 5.642471 15 H 1.080845 2.154075 3.406576 3.873756 4.955824 16 N 2.436940 3.694723 4.230899 3.745171 4.611754 17 O 3.447982 4.580977 4.884499 4.137348 4.818738 18 O 2.739229 4.105115 4.913284 4.659419 5.596659 19 O 4.737258 5.014162 4.316300 2.962597 2.753544 20 H 6.053942 6.811956 6.570100 5.408667 5.514502 21 H 5.890472 6.652617 6.348015 5.088605 5.147863 22 H 6.228105 6.698515 6.116246 4.790777 4.567107 11 12 13 14 15 11 H 0.000000 12 N 2.656325 0.000000 13 O 2.382645 1.210839 0.000000 14 O 3.855288 1.210180 2.153746 0.000000 15 H 4.283212 2.675276 3.875030 2.398487 0.000000 16 N 5.310488 4.890479 5.948439 4.970271 2.645142 17 O 5.944236 5.857524 6.851982 6.017929 3.747403 18 O 5.968408 5.055245 6.204748 4.868192 2.490482 19 O 5.040640 6.469194 6.982594 7.211841 5.648781 20 H 7.451989 8.208293 8.968270 8.636183 6.613734 21 H 7.246244 8.109853 8.868727 8.576186 6.504036 22 H 6.855939 8.152414 8.732454 8.797049 7.009535 16 17 18 19 20 16 N 0.000000 17 O 1.211087 0.000000 18 O 1.209592 2.156842 0.000000 19 O 3.936610 3.443826 5.099531 0.000000 20 H 4.355585 3.957081 4.917360 3.705382 0.000000 21 H 4.035866 3.220846 4.884874 2.689231 1.790923 22 H 4.916364 4.420609 5.784766 2.597963 1.791777 21 22 21 H 0.000000 22 H 1.780782 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.160603 -0.427085 -0.823968 2 8 0 2.732990 -0.301227 -0.827207 3 6 0 2.111639 -0.958105 0.146516 4 6 0 0.634634 -0.685276 0.130561 5 6 0 0.086399 0.591149 0.105633 6 6 0 -1.272249 0.812171 0.012280 7 6 0 -2.089423 -0.301014 -0.032470 8 6 0 -1.596846 -1.592056 0.016279 9 6 0 -0.225003 -1.775631 0.096277 10 1 0 0.196725 -2.771671 0.130286 11 1 0 -2.282323 -2.427031 -0.012336 12 7 0 -3.550008 -0.095251 -0.121144 13 8 0 -4.245645 -1.085458 -0.162486 14 8 0 -3.947520 1.047496 -0.146609 15 1 0 -1.678635 1.813425 -0.011500 16 7 0 0.952139 1.775907 0.261254 17 8 0 1.939229 1.645433 0.950719 18 8 0 0.593955 2.795639 -0.281852 19 8 0 2.624888 -1.729128 0.904325 20 1 0 4.507143 0.160180 -1.668122 21 1 0 4.556275 -0.034068 0.111557 22 1 0 4.444190 -1.472377 -0.932420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0711625 0.3336612 0.2690830 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.0909520554 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000764 0.000103 0.000175 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. SCF Done: E(RM062X) = -869.052634726 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0032 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 -0.000014688 -0.000043905 0.000035292 2 8 0.000071004 0.000101734 -0.000040274 3 6 -0.000167007 -0.000151499 0.000009836 4 6 -0.000013509 0.000025630 0.000103106 5 6 0.000037159 -0.000018606 0.000101783 6 6 0.000017350 0.000010035 -0.000125016 7 6 0.000075534 0.000005169 -0.000055991 8 6 -0.000098033 0.000026677 0.000026276 9 6 -0.000076051 0.000046628 -0.000049902 10 1 0.000016908 0.000003701 -0.000014934 11 1 0.000025197 -0.000014280 -0.000014555 12 7 0.000006244 0.000027465 -0.000048693 13 8 0.000057201 -0.000002223 0.000010793 14 8 -0.000020281 -0.000003025 0.000030797 15 1 -0.000015328 -0.000025016 0.000011848 16 7 0.000130456 0.000011734 -0.000160717 17 8 0.000045981 0.000040593 0.000039633 18 8 -0.000065575 -0.000075139 0.000129029 19 8 0.000022348 0.000005359 0.000025465 20 1 0.000000635 -0.000008738 -0.000002193 21 1 -0.000050410 0.000016489 -0.000003465 22 1 0.000014863 0.000021216 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167007 RMS 0.000059224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138288 RMS 0.000042646 Search for a local minimum. Step number 21 out of a maximum of 107 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 DE= -5.38D-07 DEPred=-1.18D-06 R= 4.58D-01 Trust test= 4.58D-01 RLast= 2.75D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 ITU= 0 Eigenvalues --- 0.00166 0.00603 0.00648 0.01144 0.02145 Eigenvalues --- 0.02204 0.02358 0.02639 0.02803 0.02811 Eigenvalues --- 0.02818 0.02837 0.02853 0.04151 0.07585 Eigenvalues --- 0.10516 0.10838 0.12167 0.12500 0.15612 Eigenvalues --- 0.15883 0.15963 0.16019 0.16169 0.16462 Eigenvalues --- 0.22465 0.22879 0.23947 0.24563 0.24980 Eigenvalues --- 0.25015 0.25037 0.25225 0.25771 0.26916 Eigenvalues --- 0.29731 0.30820 0.31957 0.32186 0.32403 Eigenvalues --- 0.33281 0.33362 0.33749 0.34611 0.37278 Eigenvalues --- 0.42995 0.43415 0.48970 0.50606 0.51626 Eigenvalues --- 0.54393 0.55945 0.56142 0.61457 0.71141 Eigenvalues --- 0.94575 0.94785 0.95519 0.95759 0.99318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.01536425D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31860 -0.04893 -0.36518 0.08398 0.01154 Iteration 1 RMS(Cart)= 0.00221414 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 -0.00001 -0.00006 -0.00003 -0.00010 2.70817 R2 2.05065 0.00000 0.00005 -0.00005 -0.00001 2.05064 R3 2.05818 0.00003 0.00003 0.00009 0.00012 2.05829 R4 2.05696 0.00002 0.00001 0.00003 0.00004 2.05699 R5 2.51106 -0.00010 0.00013 -0.00010 0.00003 2.51109 R6 2.83851 -0.00001 -0.00001 -0.00007 -0.00009 2.83843 R7 2.26150 0.00000 -0.00015 0.00008 -0.00007 2.26143 R8 2.62559 -0.00013 -0.00009 -0.00007 -0.00016 2.62543 R9 2.62463 -0.00010 -0.00015 -0.00012 -0.00027 2.62436 R10 2.60720 -0.00013 -0.00014 -0.00018 -0.00031 2.60689 R11 2.78847 -0.00010 -0.00004 -0.00022 -0.00026 2.78821 R12 2.61094 -0.00001 0.00008 0.00002 0.00010 2.61104 R13 2.04250 0.00002 -0.00001 0.00006 0.00005 2.04255 R14 2.61288 -0.00008 -0.00003 -0.00014 -0.00017 2.61271 R15 2.79239 0.00000 0.00003 -0.00001 0.00002 2.79241 R16 2.61988 -0.00002 0.00004 0.00003 0.00007 2.61995 R17 2.04220 0.00002 -0.00001 0.00003 0.00002 2.04222 R18 2.04502 0.00002 0.00005 -0.00001 0.00004 2.04506 R19 2.28815 0.00005 -0.00001 0.00003 0.00002 2.28818 R20 2.28691 0.00005 0.00000 0.00004 0.00005 2.28696 R21 2.28862 0.00000 0.00008 0.00000 0.00007 2.28870 R22 2.28580 0.00014 -0.00002 0.00008 0.00006 2.28585 A1 1.84297 0.00001 0.00024 -0.00016 0.00008 1.84305 A2 1.90936 0.00001 -0.00016 0.00013 -0.00003 1.90933 A3 1.92158 -0.00001 0.00001 0.00008 0.00009 1.92167 A4 1.93574 -0.00001 -0.00001 -0.00010 -0.00011 1.93562 A5 1.93799 0.00000 0.00005 0.00005 0.00009 1.93808 A6 1.91502 0.00000 -0.00012 0.00001 -0.00011 1.91490 A7 2.00504 0.00003 -0.00003 0.00020 0.00016 2.00521 A8 1.94145 0.00014 -0.00023 0.00037 0.00014 1.94159 A9 2.19194 -0.00003 0.00037 -0.00028 0.00008 2.19203 A10 2.14774 -0.00011 -0.00012 -0.00010 -0.00022 2.14752 A11 2.15922 0.00002 -0.00023 -0.00005 -0.00028 2.15894 A12 2.05587 -0.00003 0.00014 0.00006 0.00020 2.05607 A13 2.06752 0.00001 0.00009 0.00000 0.00009 2.06762 A14 2.13762 0.00004 0.00002 0.00011 0.00013 2.13775 A15 2.09927 -0.00008 -0.00025 -0.00007 -0.00031 2.09896 A16 2.04461 0.00004 0.00020 -0.00006 0.00014 2.04474 A17 2.04379 -0.00002 -0.00007 -0.00009 -0.00016 2.04364 A18 2.11783 0.00000 0.00006 0.00011 0.00017 2.11800 A19 2.12148 0.00002 0.00000 -0.00002 -0.00002 2.12146 A20 2.14177 -0.00001 0.00004 0.00001 0.00005 2.14182 A21 2.06504 0.00000 -0.00002 -0.00004 -0.00006 2.06498 A22 2.07632 0.00001 -0.00002 0.00003 0.00001 2.07633 A23 2.06938 0.00000 -0.00005 0.00006 0.00001 2.06939 A24 2.08809 0.00001 0.00008 -0.00001 0.00007 2.08816 A25 2.12571 -0.00001 -0.00004 -0.00005 -0.00008 2.12562 A26 2.10589 -0.00002 -0.00004 -0.00008 -0.00012 2.10576 A27 2.07212 0.00002 -0.00001 0.00008 0.00007 2.07219 A28 2.10517 0.00000 0.00006 0.00000 0.00006 2.10523 A29 2.04434 0.00000 0.00001 -0.00001 0.00000 2.04434 A30 2.04590 0.00000 0.00002 -0.00003 -0.00001 2.04588 A31 2.19295 -0.00001 -0.00003 0.00004 0.00001 2.19296 A32 2.03950 -0.00004 0.00009 -0.00036 -0.00027 2.03923 A33 2.04405 -0.00005 0.00005 -0.00021 -0.00016 2.04390 A34 2.19912 0.00009 -0.00015 0.00056 0.00041 2.19953 D1 -3.14069 -0.00003 -0.00284 -0.00328 -0.00612 3.13638 D2 -1.05653 -0.00004 -0.00280 -0.00343 -0.00622 -1.06275 D3 1.04925 -0.00004 -0.00304 -0.00328 -0.00633 1.04292 D4 3.06473 0.00001 -0.00015 0.00002 -0.00014 3.06459 D5 -0.14421 -0.00004 0.00009 -0.00029 -0.00020 -0.14442 D6 -0.89689 -0.00004 0.00047 0.00186 0.00234 -0.89455 D7 2.20791 -0.00003 0.00059 0.00214 0.00273 2.21065 D8 2.31005 0.00000 0.00022 0.00217 0.00239 2.31243 D9 -0.86834 0.00000 0.00034 0.00245 0.00279 -0.86555 D10 3.07354 -0.00001 -0.00003 0.00024 0.00022 3.07375 D11 -0.13222 -0.00002 -0.00057 -0.00009 -0.00066 -0.13288 D12 -0.03103 -0.00001 -0.00015 -0.00004 -0.00019 -0.03122 D13 3.04640 -0.00003 -0.00070 -0.00037 -0.00107 3.04533 D14 -3.08810 0.00000 -0.00014 -0.00019 -0.00032 -3.08842 D15 0.05040 -0.00001 -0.00015 -0.00036 -0.00051 0.04989 D16 0.01868 0.00001 -0.00003 0.00008 0.00005 0.01873 D17 -3.12600 0.00000 -0.00005 -0.00009 -0.00014 -3.12614 D18 0.02009 0.00001 0.00042 -0.00006 0.00036 0.02045 D19 -3.13523 0.00000 -0.00015 0.00022 0.00007 -3.13516 D20 -3.05924 0.00003 0.00097 0.00026 0.00123 -3.05801 D21 0.06863 0.00002 0.00040 0.00054 0.00094 0.06957 D22 -0.54566 -0.00005 -0.00016 -0.00290 -0.00306 -0.54872 D23 2.62821 0.00004 0.00020 -0.00275 -0.00254 2.62566 D24 2.53511 -0.00006 -0.00068 -0.00321 -0.00389 2.53121 D25 -0.57421 0.00002 -0.00032 -0.00306 -0.00338 -0.57759 D26 0.00328 -0.00001 -0.00054 0.00012 -0.00042 0.00287 D27 3.13286 -0.00001 -0.00053 -0.00005 -0.00058 3.13228 D28 -3.12456 0.00000 0.00003 -0.00015 -0.00013 -3.12468 D29 0.00502 -0.00001 0.00004 -0.00033 -0.00029 0.00473 D30 -0.01467 0.00001 0.00038 -0.00009 0.00029 -0.01438 D31 3.13095 0.00001 0.00028 0.00019 0.00047 3.13142 D32 3.13902 0.00001 0.00037 0.00009 0.00046 3.13947 D33 0.00145 0.00002 0.00027 0.00037 0.00063 0.00209 D34 3.13843 0.00000 0.00005 0.00009 0.00013 3.13856 D35 -0.00275 0.00000 0.00007 0.00004 0.00010 -0.00265 D36 -0.01472 0.00000 0.00006 -0.00008 -0.00002 -0.01474 D37 3.12728 0.00000 0.00008 -0.00013 -0.00005 3.12723 D38 0.00322 0.00000 -0.00008 -0.00002 -0.00010 0.00313 D39 -3.13522 0.00000 -0.00007 0.00016 0.00009 -3.13513 D40 3.14070 -0.00001 0.00002 -0.00030 -0.00028 3.14042 D41 0.00225 0.00000 0.00003 -0.00013 -0.00009 0.00216 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010195 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-5.429324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080654 -0.446036 0.026065 2 8 0 0.326565 -0.566857 1.432731 3 6 0 1.190890 0.313139 1.926992 4 6 0 1.306809 0.183191 3.418895 5 6 0 0.215793 0.175287 4.279030 6 6 0 0.345133 -0.023736 5.637962 7 6 0 1.624954 -0.194394 6.129937 8 6 0 2.746059 -0.168390 5.321236 9 6 0 2.576122 0.020245 3.958263 10 1 0 3.430118 0.040245 3.293850 11 1 0 3.724974 -0.298138 5.760327 12 7 0 1.795737 -0.397612 7.583580 13 8 0 2.925981 -0.548121 7.991080 14 8 0 0.794673 -0.399675 8.263625 15 1 0 -0.517116 -0.032169 6.289684 16 7 0 -1.137061 0.465612 3.766715 17 8 0 -1.215201 1.233530 2.833429 18 8 0 -2.066614 -0.056448 4.338176 19 8 0 1.857596 1.071076 1.284245 20 1 0 -0.631552 -1.228797 -0.213946 21 1 0 -0.337081 0.537492 -0.184958 22 1 0 1.007961 -0.577846 -0.528542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433101 0.000000 3 C 2.328625 1.328813 0.000000 4 C 3.662059 2.338438 1.502031 0.000000 5 C 4.300235 2.943546 2.549882 1.389320 0.000000 6 C 5.633975 4.240199 3.821006 2.427323 1.379505 7 C 6.301225 4.887564 4.255672 2.755637 2.355473 8 C 5.934670 4.597086 3.764480 2.411214 2.757998 9 C 4.680487 3.432711 2.476028 1.388750 2.387066 10 H 4.704656 3.669384 2.637596 2.131786 3.364625 11 H 6.795933 5.509036 4.635698 3.400221 3.838323 12 N 7.749832 6.326141 5.733062 4.233319 3.707356 13 O 8.458591 7.054732 6.365962 4.905243 4.652715 14 O 8.268578 6.848955 6.388898 4.906468 4.067270 15 H 6.305675 4.958596 4.697829 3.408007 2.150098 16 N 4.038118 2.942052 2.971057 2.484600 1.475455 17 O 3.518732 2.753250 2.730937 2.794014 2.292899 18 O 4.832892 3.798609 4.069611 3.504638 2.294904 19 O 2.653708 2.246982 1.196699 2.376644 3.530820 20 H 1.085153 2.016854 3.206630 4.352986 4.782915 21 H 1.089202 2.068074 2.616364 3.976890 4.512655 22 H 1.088513 2.076299 2.618581 4.031222 4.930263 6 7 8 9 10 6 C 0.000000 7 C 1.381704 0.000000 8 C 2.426044 1.382589 0.000000 9 C 2.792962 2.380538 1.386419 0.000000 10 H 3.875060 3.370024 2.149828 1.082198 0.000000 11 H 3.393169 2.134821 1.080699 2.160709 2.506981 12 N 2.455498 1.477682 2.464520 3.731827 4.611367 13 O 3.531702 2.298184 2.702709 4.087671 4.760703 14 O 2.690265 2.298725 3.538228 4.678252 5.642497 15 H 1.080873 2.154135 3.406576 3.873809 4.955898 16 N 2.436785 3.694475 4.230498 3.744699 4.611253 17 O 3.446849 4.579565 4.883252 4.136598 4.818184 18 O 2.739897 4.105741 4.913325 4.658886 5.595894 19 O 4.737194 5.013608 4.315430 2.961570 2.752080 20 H 6.053999 6.812243 6.570461 5.408938 5.514731 21 H 5.889549 6.653055 6.349976 5.091225 5.151810 22 H 6.226729 6.697989 6.116253 4.790435 4.567227 11 12 13 14 15 11 H 0.000000 12 N 2.656333 0.000000 13 O 2.382675 1.210851 0.000000 14 O 3.855319 1.210205 2.153786 0.000000 15 H 4.283257 2.675258 3.875032 2.398395 0.000000 16 N 5.310102 4.890288 5.948212 4.970163 2.645277 17 O 5.942901 5.855793 6.850185 6.016144 3.746334 18 O 5.968536 5.056363 6.205760 4.869694 2.491970 19 O 5.039559 6.468577 6.981753 7.211426 5.648966 20 H 7.452341 8.208777 8.968936 8.636595 6.613790 21 H 7.248792 8.110088 8.869821 8.575413 6.502147 22 H 6.856404 8.152277 8.732906 8.796559 7.007983 16 17 18 19 20 16 N 0.000000 17 O 1.211126 0.000000 18 O 1.209622 2.157131 0.000000 19 O 3.936649 3.445060 5.098748 0.000000 20 H 4.355712 3.961085 4.914837 3.705381 0.000000 21 H 4.032475 3.219662 4.878811 2.694416 1.790902 22 H 4.913162 4.418866 5.780123 2.593650 1.791846 21 22 21 H 0.000000 22 H 1.780777 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.160879 -0.425135 -0.822310 2 8 0 2.733306 -0.299427 -0.826108 3 6 0 2.111238 -0.958663 0.145582 4 6 0 0.634289 -0.685792 0.129476 5 6 0 0.086490 0.590732 0.104722 6 6 0 -1.271902 0.812343 0.011484 7 6 0 -2.089463 -0.300639 -0.032903 8 6 0 -1.597346 -1.591769 0.015615 9 6 0 -0.225516 -1.775837 0.095353 10 1 0 0.195941 -2.772024 0.129097 11 1 0 -2.283047 -2.426573 -0.013135 12 7 0 -3.550038 -0.094349 -0.120710 13 8 0 -4.246066 -1.084315 -0.161604 14 8 0 -3.947148 1.048570 -0.145942 15 1 0 -1.678021 1.813738 -0.012229 16 7 0 0.952759 1.774770 0.261564 17 8 0 1.937467 1.643949 0.954430 18 8 0 0.596826 2.794212 -0.283629 19 8 0 2.623795 -1.731643 0.901807 20 1 0 4.507502 0.159033 -1.668572 21 1 0 4.556449 -0.028519 0.111810 22 1 0 4.444671 -1.470806 -0.926689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0715915 0.3336824 0.2691146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.1476738042 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000040 0.000091 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. SCF Done: E(RM062X) = -869.052635321 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0032 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 -0.000000336 -0.000019241 -0.000014090 2 8 0.000072505 0.000096857 -0.000013839 3 6 -0.000154881 -0.000185626 0.000044222 4 6 -0.000025389 0.000054705 0.000026892 5 6 0.000013031 0.000006013 0.000032187 6 6 0.000033075 0.000004925 -0.000007660 7 6 0.000027717 -0.000009115 -0.000004641 8 6 -0.000034608 0.000019805 -0.000006477 9 6 0.000005258 -0.000003584 -0.000024710 10 1 0.000004332 0.000007818 -0.000005124 11 1 0.000013626 0.000004296 -0.000007238 12 7 0.000002856 0.000007130 -0.000036353 13 8 0.000029835 0.000001142 0.000007931 14 8 0.000012499 -0.000003336 0.000015787 15 1 -0.000002019 -0.000014424 -0.000001901 16 7 0.000116828 0.000014757 -0.000096307 17 8 -0.000037749 -0.000027294 0.000077015 18 8 -0.000073650 -0.000017113 0.000034200 19 8 0.000041857 0.000058159 -0.000041390 20 1 -0.000008993 -0.000004937 0.000002929 21 1 -0.000029775 0.000000725 0.000015160 22 1 -0.000006015 0.000008335 0.000003407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185626 RMS 0.000045292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100352 RMS 0.000024421 Search for a local minimum. Step number 22 out of a maximum of 107 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 DE= -5.95D-07 DEPred=-5.43D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.39D-02 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 ITU= 0 0 Eigenvalues --- 0.00163 0.00549 0.00618 0.01148 0.02145 Eigenvalues --- 0.02205 0.02348 0.02618 0.02796 0.02806 Eigenvalues --- 0.02817 0.02837 0.02869 0.04154 0.07644 Eigenvalues --- 0.10519 0.10831 0.12149 0.12389 0.15574 Eigenvalues --- 0.15908 0.15996 0.16037 0.16180 0.16502 Eigenvalues --- 0.21741 0.22577 0.23034 0.24346 0.24635 Eigenvalues --- 0.25014 0.25016 0.25279 0.25738 0.26939 Eigenvalues --- 0.29703 0.31129 0.31964 0.32202 0.32423 Eigenvalues --- 0.33288 0.33362 0.33700 0.34618 0.36071 Eigenvalues --- 0.42823 0.43531 0.48940 0.50677 0.52033 Eigenvalues --- 0.55136 0.55969 0.56208 0.58426 0.74540 Eigenvalues --- 0.94135 0.94636 0.94850 0.96237 1.02824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.23593623D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28815 -0.28756 -0.01915 -0.02270 0.04126 Iteration 1 RMS(Cart)= 0.00074112 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70817 0.00000 -0.00003 0.00001 -0.00002 2.70815 R2 2.05064 0.00000 0.00001 0.00001 0.00001 2.05066 R3 2.05829 0.00001 0.00004 -0.00001 0.00004 2.05833 R4 2.05699 0.00000 0.00003 -0.00003 0.00000 2.05700 R5 2.51109 -0.00010 -0.00007 -0.00012 -0.00020 2.51090 R6 2.83843 0.00001 -0.00001 -0.00002 -0.00003 2.83839 R7 2.26143 0.00008 0.00000 0.00010 0.00010 2.26153 R8 2.62543 -0.00002 -0.00011 0.00003 -0.00008 2.62535 R9 2.62436 0.00000 -0.00009 0.00003 -0.00006 2.62430 R10 2.60689 -0.00001 -0.00012 0.00004 -0.00008 2.60680 R11 2.78821 -0.00001 -0.00009 0.00003 -0.00007 2.78814 R12 2.61104 -0.00001 0.00001 0.00001 0.00002 2.61106 R13 2.04255 0.00000 0.00003 -0.00001 0.00001 2.04257 R14 2.61271 -0.00003 -0.00006 -0.00001 -0.00008 2.61264 R15 2.79241 0.00000 0.00000 -0.00001 -0.00001 2.79240 R16 2.61995 -0.00001 -0.00001 0.00003 0.00002 2.61997 R17 2.04222 0.00001 0.00002 0.00001 0.00002 2.04225 R18 2.04506 0.00000 0.00003 -0.00001 0.00001 2.04507 R19 2.28818 0.00002 0.00002 0.00000 0.00002 2.28820 R20 2.28696 0.00001 0.00002 0.00000 0.00002 2.28698 R21 2.28870 -0.00006 0.00001 -0.00006 -0.00005 2.28865 R22 2.28585 0.00007 0.00005 0.00004 0.00009 2.28594 A1 1.84305 0.00000 0.00007 -0.00001 0.00005 1.84310 A2 1.90933 -0.00002 -0.00001 -0.00013 -0.00014 1.90919 A3 1.92167 0.00000 -0.00001 0.00003 0.00001 1.92169 A4 1.93562 0.00000 -0.00002 -0.00003 -0.00005 1.93558 A5 1.93808 0.00001 0.00004 0.00004 0.00008 1.93816 A6 1.91490 0.00001 -0.00006 0.00009 0.00004 1.91494 A7 2.00521 0.00001 0.00003 0.00010 0.00012 2.00533 A8 1.94159 0.00010 0.00020 0.00014 0.00034 1.94193 A9 2.19203 -0.00004 0.00004 -0.00007 -0.00003 2.19200 A10 2.14752 -0.00006 -0.00024 -0.00008 -0.00032 2.14719 A11 2.15894 0.00005 0.00004 0.00000 0.00004 2.15898 A12 2.05607 -0.00004 -0.00007 0.00000 -0.00007 2.05601 A13 2.06762 0.00000 0.00004 -0.00001 0.00003 2.06764 A14 2.13775 0.00000 0.00004 0.00000 0.00004 2.13779 A15 2.09896 -0.00001 -0.00012 -0.00007 -0.00019 2.09877 A16 2.04474 0.00000 0.00006 0.00008 0.00014 2.04489 A17 2.04364 0.00001 -0.00004 0.00002 -0.00002 2.04362 A18 2.11800 -0.00001 0.00003 -0.00006 -0.00004 2.11796 A19 2.12146 0.00001 0.00001 0.00004 0.00006 2.12152 A20 2.14182 -0.00001 0.00000 -0.00004 -0.00003 2.14178 A21 2.06498 0.00001 -0.00002 0.00003 0.00001 2.06499 A22 2.07633 0.00000 0.00001 0.00001 0.00002 2.07635 A23 2.06939 0.00001 0.00001 0.00005 0.00005 2.06945 A24 2.08816 0.00000 0.00004 -0.00004 -0.00001 2.08816 A25 2.12562 -0.00001 -0.00005 -0.00001 -0.00005 2.12557 A26 2.10576 -0.00001 -0.00005 -0.00002 -0.00007 2.10570 A27 2.07219 0.00001 0.00004 0.00005 0.00008 2.07227 A28 2.10523 0.00000 0.00001 -0.00003 -0.00002 2.10521 A29 2.04434 0.00001 0.00001 0.00002 0.00002 2.04436 A30 2.04588 0.00001 0.00000 0.00003 0.00003 2.04592 A31 2.19296 -0.00002 -0.00001 -0.00004 -0.00006 2.19291 A32 2.03923 0.00002 -0.00001 0.00005 0.00003 2.03926 A33 2.04390 0.00002 -0.00005 0.00013 0.00008 2.04398 A34 2.19953 -0.00005 0.00005 -0.00018 -0.00013 2.19940 D1 3.13638 -0.00001 -0.00117 -0.00108 -0.00225 3.13413 D2 -1.06275 -0.00002 -0.00116 -0.00119 -0.00235 -1.06510 D3 1.04292 -0.00002 -0.00125 -0.00114 -0.00239 1.04053 D4 3.06459 0.00001 -0.00008 0.00016 0.00008 3.06467 D5 -0.14442 -0.00001 -0.00012 0.00013 0.00001 -0.14441 D6 -0.89455 -0.00002 0.00055 -0.00006 0.00048 -0.89407 D7 2.21065 -0.00002 0.00075 -0.00028 0.00047 2.21112 D8 2.31243 0.00000 0.00058 -0.00004 0.00054 2.31297 D9 -0.86555 -0.00001 0.00078 -0.00025 0.00053 -0.86502 D10 3.07375 -0.00001 0.00016 -0.00014 0.00002 3.07377 D11 -0.13288 -0.00001 -0.00014 0.00005 -0.00009 -0.13297 D12 -0.03122 0.00000 -0.00004 0.00007 0.00003 -0.03119 D13 3.04533 0.00000 -0.00034 0.00026 -0.00008 3.04525 D14 -3.08842 0.00001 -0.00021 0.00009 -0.00012 -3.08854 D15 0.04989 0.00000 -0.00026 0.00016 -0.00011 0.04979 D16 0.01873 0.00000 -0.00001 -0.00011 -0.00013 0.01860 D17 -3.12614 0.00000 -0.00006 -0.00005 -0.00011 -3.12625 D18 0.02045 0.00000 0.00016 -0.00007 0.00009 0.02054 D19 -3.13516 0.00000 0.00004 0.00013 0.00016 -3.13499 D20 -3.05801 0.00000 0.00045 -0.00025 0.00021 -3.05780 D21 0.06957 0.00001 0.00034 -0.00005 0.00028 0.06985 D22 -0.54872 -0.00003 -0.00098 0.00019 -0.00079 -0.54951 D23 2.62566 0.00002 -0.00070 0.00029 -0.00041 2.62525 D24 2.53121 -0.00003 -0.00126 0.00036 -0.00090 2.53031 D25 -0.57759 0.00001 -0.00098 0.00046 -0.00052 -0.57811 D26 0.00287 0.00000 -0.00022 0.00010 -0.00012 0.00275 D27 3.13228 0.00000 -0.00028 0.00009 -0.00019 3.13209 D28 -3.12468 0.00000 -0.00010 -0.00009 -0.00019 -3.12488 D29 0.00473 0.00000 -0.00016 -0.00011 -0.00027 0.00446 D30 -0.01438 0.00000 0.00017 -0.00014 0.00003 -0.01435 D31 3.13142 0.00000 0.00026 -0.00007 0.00019 3.13161 D32 3.13947 0.00000 0.00023 -0.00012 0.00010 3.13958 D33 0.00209 0.00000 0.00031 -0.00005 0.00026 0.00235 D34 3.13856 0.00000 -0.00004 -0.00011 -0.00015 3.13842 D35 -0.00265 0.00000 -0.00005 -0.00012 -0.00017 -0.00282 D36 -0.01474 0.00000 -0.00010 -0.00013 -0.00022 -0.01497 D37 3.12723 0.00000 -0.00010 -0.00014 -0.00024 3.12699 D38 0.00313 0.00000 -0.00005 0.00015 0.00010 0.00322 D39 -3.13513 0.00000 0.00000 0.00008 0.00008 -3.13505 D40 3.14042 0.00000 -0.00013 0.00007 -0.00006 3.14035 D41 0.00216 0.00000 -0.00008 0.00000 -0.00008 0.00208 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004037 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-1.167184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080516 -0.445757 0.025882 2 8 0 0.326139 -0.566701 1.432576 3 6 0 1.190811 0.312666 1.927068 4 6 0 1.306733 0.182841 3.418963 5 6 0 0.215794 0.175066 4.279124 6 6 0 0.345131 -0.023815 5.638033 7 6 0 1.624978 -0.194370 6.130006 8 6 0 2.745999 -0.168520 5.321252 9 6 0 2.576050 0.019871 3.958237 10 1 0 3.430048 0.039657 3.293812 11 1 0 3.724939 -0.298346 5.760293 12 7 0 1.795832 -0.397193 7.583691 13 8 0 2.926081 -0.547778 7.991184 14 8 0 0.794831 -0.398877 8.263849 15 1 0 -0.517156 -0.032284 6.289716 16 7 0 -1.136915 0.465555 3.766623 17 8 0 -1.214921 1.234081 2.833859 18 8 0 -2.066694 -0.056678 4.337662 19 8 0 1.858132 1.070281 1.284484 20 1 0 -0.630334 -1.229578 -0.214720 21 1 0 -0.338844 0.537182 -0.184759 22 1 0 1.008244 -0.575710 -0.528463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433090 0.000000 3 C 2.328619 1.328709 0.000000 4 C 3.662205 2.338613 1.502013 0.000000 5 C 4.300441 2.943676 2.549855 1.389276 0.000000 6 C 5.634208 4.240396 3.820949 2.427273 1.379462 7 C 6.301499 4.887889 4.255617 2.755598 2.355429 8 C 5.934863 4.597398 3.764390 2.411149 2.757901 9 C 4.680589 3.432947 2.475936 1.388719 2.387019 10 H 4.704717 3.669622 2.637557 2.131814 3.364611 11 H 6.796103 5.509355 4.635596 3.400160 3.838239 12 N 7.750170 6.326527 5.733003 4.233274 3.707312 13 O 8.458941 7.055168 6.365926 4.905231 4.652692 14 O 8.269011 6.849389 6.388888 4.906461 4.067275 15 H 6.305854 4.958685 4.697748 3.407943 2.150044 16 N 4.038041 2.941743 2.970799 2.484394 1.475419 17 O 3.519197 2.753411 2.731085 2.793957 2.292870 18 O 4.832529 3.798065 4.069240 3.504481 2.294969 19 O 2.653745 2.246919 1.196751 2.376467 3.530801 20 H 1.085160 2.016886 3.206609 4.353253 4.783680 21 H 1.089221 2.067978 2.617263 3.977474 4.512761 22 H 1.088515 2.076300 2.617666 4.030716 4.929963 6 7 8 9 10 6 C 0.000000 7 C 1.381714 0.000000 8 C 2.425996 1.382548 0.000000 9 C 2.792959 2.380550 1.386428 0.000000 10 H 3.875063 3.370021 2.149831 1.082204 0.000000 11 H 3.393143 2.134792 1.080711 2.160698 2.506937 12 N 2.455510 1.477676 2.464495 3.731835 4.611351 13 O 3.531736 2.298205 2.702740 4.087714 4.760710 14 O 2.690318 2.298750 3.538220 4.678289 5.642513 15 H 1.080880 2.154186 3.406562 3.873814 4.955909 16 N 2.436825 3.694473 4.230360 3.744523 4.611084 17 O 3.446659 4.579311 4.882961 4.136423 4.818086 18 O 2.740246 4.106081 4.913448 4.658851 5.595809 19 O 4.737047 5.013262 4.314909 2.961035 2.751456 20 H 6.054760 6.812756 6.570574 5.408843 5.514296 21 H 5.889605 6.653422 6.350624 5.092017 5.152916 22 H 6.226554 6.697835 6.115943 4.789907 4.566574 11 12 13 14 15 11 H 0.000000 12 N 2.656314 0.000000 13 O 2.382701 1.210863 0.000000 14 O 3.855313 1.210216 2.153775 0.000000 15 H 4.283276 2.675340 3.875127 2.398520 0.000000 16 N 5.309980 4.890331 5.948251 4.970304 2.645363 17 O 5.942607 5.855476 6.849885 6.015850 3.746132 18 O 5.968693 5.056853 6.206223 4.870356 2.492425 19 O 5.038947 6.468181 6.981293 7.211143 5.648893 20 H 7.452273 8.209406 8.969381 8.637551 6.614682 21 H 7.249558 8.110408 8.870339 8.575570 6.501917 22 H 6.856078 8.152251 8.732884 8.796679 7.007833 16 17 18 19 20 16 N 0.000000 17 O 1.211102 0.000000 18 O 1.209670 2.157081 0.000000 19 O 3.936625 3.445439 5.098646 0.000000 20 H 4.356741 3.962978 4.915588 3.705324 0.000000 21 H 4.031808 3.219509 4.877543 2.696214 1.790896 22 H 4.912607 4.418486 5.779603 2.591982 1.791903 21 22 21 H 0.000000 22 H 1.780816 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.161205 -0.425184 -0.821699 2 8 0 2.733672 -0.299164 -0.825764 3 6 0 2.111144 -0.958608 0.145348 4 6 0 0.634220 -0.685703 0.129222 5 6 0 0.086420 0.590772 0.104450 6 6 0 -1.271925 0.812411 0.011223 7 6 0 -2.089504 -0.300576 -0.033029 8 6 0 -1.597361 -1.591654 0.015476 9 6 0 -0.225520 -1.775759 0.095093 10 1 0 0.195903 -2.771970 0.128743 11 1 0 -2.283046 -2.426485 -0.013338 12 7 0 -3.550090 -0.094297 -0.120572 13 8 0 -4.246140 -1.084261 -0.161512 14 8 0 -3.947264 1.048617 -0.145544 15 1 0 -1.677975 1.813837 -0.012651 16 7 0 0.952860 1.774623 0.261419 17 8 0 1.937025 1.643877 0.955028 18 8 0 0.597444 2.794124 -0.284107 19 8 0 2.623281 -1.732101 0.901415 20 1 0 4.508038 0.157387 -1.668983 21 1 0 4.556709 -0.026861 0.111744 22 1 0 4.444781 -1.471114 -0.924070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716487 0.3336772 0.2691091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.1508035605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000017 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052635447 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0032 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 -0.000003643 -0.000001853 -0.000020405 2 8 0.000026588 0.000033391 0.000009751 3 6 -0.000055223 -0.000077209 0.000012845 4 6 -0.000017876 0.000026053 -0.000009793 5 6 -0.000005526 0.000001684 -0.000005325 6 6 0.000012639 -0.000002602 0.000023535 7 6 -0.000000976 -0.000003200 0.000009539 8 6 0.000010690 0.000006036 -0.000019173 9 6 0.000023315 -0.000006976 -0.000001406 10 1 -0.000003964 0.000010771 -0.000005467 11 1 0.000006666 0.000011915 -0.000006910 12 7 0.000008908 -0.000003124 -0.000004346 13 8 0.000018948 0.000004618 -0.000009588 14 8 0.000016373 -0.000002331 -0.000004913 15 1 0.000004405 -0.000006413 0.000001407 16 7 0.000007196 0.000023157 -0.000011975 17 8 -0.000009690 -0.000022855 0.000032754 18 8 -0.000008061 -0.000023877 0.000019157 19 8 0.000009181 0.000032396 -0.000030426 20 1 -0.000006475 -0.000001225 0.000008991 21 1 -0.000018715 -0.000004175 0.000007941 22 1 -0.000014761 0.000005818 0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077209 RMS 0.000018363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044608 RMS 0.000011764 Search for a local minimum. Step number 23 out of a maximum of 107 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 DE= -1.26D-07 DEPred=-1.17D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.51D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 ITU= 1 0 0 Eigenvalues --- 0.00161 0.00502 0.00616 0.01155 0.02145 Eigenvalues --- 0.02206 0.02368 0.02744 0.02776 0.02807 Eigenvalues --- 0.02818 0.02838 0.02871 0.04132 0.07611 Eigenvalues --- 0.10579 0.10824 0.12190 0.12609 0.15528 Eigenvalues --- 0.15802 0.15990 0.16031 0.16176 0.16521 Eigenvalues --- 0.19797 0.22569 0.22982 0.24382 0.24667 Eigenvalues --- 0.25016 0.25022 0.25400 0.25744 0.26946 Eigenvalues --- 0.29788 0.31919 0.32083 0.32302 0.32574 Eigenvalues --- 0.33288 0.33368 0.33726 0.34651 0.36112 Eigenvalues --- 0.42273 0.43430 0.48899 0.50088 0.50743 Eigenvalues --- 0.54907 0.55953 0.56165 0.58804 0.75857 Eigenvalues --- 0.92279 0.94629 0.94878 0.95907 1.02195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.88888921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19226 -0.17650 -0.06002 0.01531 0.02895 Iteration 1 RMS(Cart)= 0.00029726 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70815 0.00001 0.00000 0.00002 0.00003 2.70817 R2 2.05066 0.00000 0.00000 -0.00001 -0.00001 2.05065 R3 2.05833 0.00000 0.00001 0.00000 0.00000 2.05833 R4 2.05700 0.00000 0.00001 -0.00002 -0.00001 2.05698 R5 2.51090 -0.00004 -0.00007 -0.00006 -0.00013 2.51077 R6 2.83839 0.00001 0.00000 0.00001 0.00001 2.83840 R7 2.26153 0.00004 0.00004 0.00002 0.00006 2.26159 R8 2.62535 0.00002 -0.00003 0.00003 0.00000 2.62535 R9 2.62430 0.00002 0.00000 0.00003 0.00003 2.62432 R10 2.60680 0.00001 -0.00001 0.00002 0.00000 2.60681 R11 2.78814 0.00000 -0.00002 -0.00001 -0.00003 2.78811 R12 2.61106 -0.00001 -0.00001 -0.00001 -0.00001 2.61105 R13 2.04257 0.00000 0.00001 0.00000 0.00001 2.04258 R14 2.61264 0.00001 -0.00002 0.00002 0.00000 2.61264 R15 2.79240 -0.00001 -0.00001 -0.00002 -0.00003 2.79237 R16 2.61997 0.00000 -0.00001 0.00000 -0.00001 2.61996 R17 2.04225 0.00000 0.00001 0.00000 0.00000 2.04225 R18 2.04507 0.00000 0.00000 -0.00001 -0.00001 2.04506 R19 2.28820 0.00000 0.00001 0.00000 0.00001 2.28821 R20 2.28698 0.00000 0.00001 -0.00001 0.00000 2.28698 R21 2.28865 -0.00003 -0.00002 -0.00001 -0.00003 2.28862 R22 2.28594 0.00002 0.00003 0.00000 0.00003 2.28598 A1 1.84310 -0.00001 -0.00001 -0.00002 -0.00003 1.84308 A2 1.90919 0.00000 -0.00001 -0.00002 -0.00004 1.90915 A3 1.92169 0.00000 -0.00001 0.00000 0.00000 1.92168 A4 1.93558 0.00000 -0.00001 0.00000 -0.00001 1.93557 A5 1.93816 0.00000 0.00001 0.00003 0.00004 1.93820 A6 1.91494 0.00000 0.00002 0.00001 0.00003 1.91497 A7 2.00533 0.00000 0.00002 0.00001 0.00003 2.00536 A8 1.94193 0.00003 0.00013 -0.00001 0.00012 1.94205 A9 2.19200 -0.00002 -0.00004 0.00001 -0.00003 2.19197 A10 2.14719 -0.00001 -0.00009 0.00000 -0.00009 2.14710 A11 2.15898 0.00004 0.00005 0.00004 0.00009 2.15907 A12 2.05601 -0.00003 -0.00005 -0.00002 -0.00007 2.05593 A13 2.06764 -0.00001 0.00000 -0.00002 -0.00002 2.06762 A14 2.13779 0.00000 0.00001 0.00001 0.00002 2.13781 A15 2.09877 0.00003 -0.00004 0.00005 0.00001 2.09878 A16 2.04489 -0.00003 0.00003 -0.00005 -0.00003 2.04486 A17 2.04362 0.00000 0.00000 0.00000 0.00000 2.04361 A18 2.11796 -0.00001 -0.00002 -0.00002 -0.00004 2.11792 A19 2.12152 0.00000 0.00002 0.00002 0.00004 2.12157 A20 2.14178 0.00000 -0.00001 0.00000 -0.00001 2.14178 A21 2.06499 0.00000 0.00000 -0.00001 -0.00001 2.06498 A22 2.07635 0.00000 0.00001 0.00001 0.00001 2.07636 A23 2.06945 0.00000 0.00002 0.00000 0.00002 2.06947 A24 2.08816 0.00000 -0.00001 -0.00001 -0.00002 2.08814 A25 2.12557 0.00000 -0.00001 0.00001 0.00000 2.12557 A26 2.10570 0.00000 -0.00002 0.00001 -0.00001 2.10569 A27 2.07227 0.00000 0.00003 -0.00001 0.00001 2.07229 A28 2.10521 0.00000 -0.00001 0.00001 -0.00001 2.10521 A29 2.04436 0.00000 0.00000 -0.00001 -0.00001 2.04435 A30 2.04592 0.00000 0.00001 -0.00002 -0.00002 2.04590 A31 2.19291 0.00001 -0.00001 0.00003 0.00002 2.19293 A32 2.03926 0.00001 0.00000 0.00003 0.00003 2.03929 A33 2.04398 -0.00001 0.00001 -0.00005 -0.00004 2.04394 A34 2.19940 0.00000 -0.00001 0.00003 0.00001 2.19942 D1 3.13413 0.00000 -0.00007 -0.00047 -0.00054 3.13358 D2 -1.06510 -0.00001 -0.00009 -0.00050 -0.00058 -1.06568 D3 1.04053 0.00000 -0.00008 -0.00050 -0.00058 1.03996 D4 3.06467 0.00001 0.00000 0.00012 0.00012 3.06479 D5 -0.14441 0.00000 -0.00006 0.00012 0.00006 -0.14434 D6 -0.89407 -0.00001 -0.00011 -0.00001 -0.00012 -0.89420 D7 2.21112 -0.00001 -0.00011 -0.00012 -0.00023 2.21089 D8 2.31297 0.00000 -0.00006 -0.00001 -0.00008 2.31289 D9 -0.86502 -0.00001 -0.00006 -0.00012 -0.00018 -0.86521 D10 3.07377 -0.00001 0.00003 -0.00011 -0.00008 3.07369 D11 -0.13297 -0.00001 0.00003 -0.00003 0.00001 -0.13296 D12 -0.03119 0.00000 0.00002 0.00000 0.00002 -0.03117 D13 3.04525 0.00000 0.00003 0.00008 0.00011 3.04536 D14 -3.08854 0.00000 -0.00003 0.00009 0.00006 -3.08849 D15 0.04979 0.00000 -0.00003 0.00011 0.00009 0.04987 D16 0.01860 0.00000 -0.00003 -0.00001 -0.00004 0.01856 D17 -3.12625 0.00000 -0.00002 0.00001 -0.00001 -3.12626 D18 0.02054 0.00000 -0.00001 0.00000 -0.00001 0.02053 D19 -3.13499 0.00000 0.00005 0.00001 0.00006 -3.13494 D20 -3.05780 0.00000 -0.00002 -0.00008 -0.00010 -3.05790 D21 0.06985 0.00000 0.00004 -0.00008 -0.00003 0.06982 D22 -0.54951 0.00000 -0.00002 0.00013 0.00011 -0.54941 D23 2.62525 0.00000 0.00005 0.00004 0.00009 2.62534 D24 2.53031 0.00000 -0.00002 0.00021 0.00019 2.53051 D25 -0.57811 0.00000 0.00005 0.00012 0.00017 -0.57793 D26 0.00275 0.00000 0.00001 0.00001 0.00001 0.00276 D27 3.13209 0.00000 -0.00002 0.00003 0.00002 3.13210 D28 -3.12488 0.00000 -0.00005 0.00000 -0.00005 -3.12493 D29 0.00446 0.00000 -0.00008 0.00003 -0.00005 0.00441 D30 -0.01435 0.00000 -0.00001 -0.00002 -0.00003 -0.01438 D31 3.13161 0.00000 0.00004 -0.00006 -0.00002 3.13159 D32 3.13958 0.00000 0.00001 -0.00005 -0.00003 3.13955 D33 0.00235 0.00000 0.00006 -0.00008 -0.00002 0.00233 D34 3.13842 0.00000 -0.00005 -0.00003 -0.00008 3.13833 D35 -0.00282 0.00000 -0.00006 -0.00003 -0.00010 -0.00291 D36 -0.01497 0.00000 -0.00008 0.00000 -0.00008 -0.01505 D37 3.12699 0.00000 -0.00008 -0.00001 -0.00009 3.12690 D38 0.00322 0.00000 0.00002 0.00002 0.00004 0.00327 D39 -3.13505 0.00000 0.00002 0.00000 0.00001 -3.13503 D40 3.14035 0.00000 -0.00003 0.00006 0.00003 3.14038 D41 0.00208 0.00000 -0.00003 0.00003 0.00000 0.00208 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.806228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3287 -DE/DX = 0.0 ! ! R6 R(3,4) 1.502 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1968 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3795 -DE/DX = 0.0 ! ! R11 R(5,16) 1.4754 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0809 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3825 -DE/DX = 0.0 ! ! R15 R(7,12) 1.4777 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0807 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0822 -DE/DX = 0.0 ! ! R19 R(12,13) 1.2109 -DE/DX = 0.0 ! ! R20 R(12,14) 1.2102 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2111 -DE/DX = 0.0 ! ! R22 R(16,18) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6019 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3885 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.1046 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9005 -DE/DX = 0.0 ! ! A5 A(20,1,22) 111.0483 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.7179 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.897 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.2645 -DE/DX = 0.0 ! ! A9 A(2,3,19) 125.5924 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.0251 -DE/DX = 0.0 ! ! A11 A(3,4,5) 123.7005 -DE/DX = 0.0 ! ! A12 A(3,4,9) 117.8005 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.4672 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.4865 -DE/DX = 0.0 ! ! A15 A(4,5,16) 120.2504 -DE/DX = 0.0 ! ! A16 A(6,5,16) 117.1635 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.0906 -DE/DX = 0.0 ! ! A18 A(5,6,15) 121.3502 -DE/DX = 0.0 ! ! A19 A(7,6,15) 121.5543 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.7152 -DE/DX = 0.0 ! ! A21 A(6,7,12) 118.3151 -DE/DX = 0.0 ! ! A22 A(8,7,12) 118.966 -DE/DX = 0.0 ! ! A23 A(7,8,9) 118.5707 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.6425 -DE/DX = 0.0 ! ! A25 A(9,8,11) 121.7863 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.6475 -DE/DX = 0.0 ! ! A27 A(4,9,10) 118.7324 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.6198 -DE/DX = 0.0 ! ! A29 A(7,12,13) 117.1333 -DE/DX = 0.0 ! ! A30 A(7,12,14) 117.2224 -DE/DX = 0.0 ! ! A31 A(13,12,14) 125.6443 -DE/DX = 0.0 ! ! A32 A(5,16,17) 116.8412 -DE/DX = 0.0 ! ! A33 A(5,16,18) 117.1114 -DE/DX = 0.0 ! ! A34 A(17,16,18) 126.0164 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.5722 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -61.0258 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 59.6182 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 175.5927 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) -8.2739 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -51.2266 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 126.6878 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 132.5234 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -49.5622 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 176.1143 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) -7.6186 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.7871 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 174.4801 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -176.9606 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 2.8527 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.0657 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -179.121 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 1.1767 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.6218 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) -175.1992 -DE/DX = 0.0 ! ! D21 D(16,5,6,15) 4.0024 -DE/DX = 0.0 ! ! D22 D(4,5,16,17) -31.4848 -DE/DX = 0.0 ! ! D23 D(4,5,16,18) 150.4158 -DE/DX = 0.0 ! ! D24 D(6,5,16,17) 144.9763 -DE/DX = 0.0 ! ! D25 D(6,5,16,18) -33.1231 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.1576 -DE/DX = 0.0 ! ! D27 D(5,6,7,12) 179.4553 -DE/DX = 0.0 ! ! D28 D(15,6,7,8) -179.0422 -DE/DX = 0.0 ! ! D29 D(15,6,7,12) 0.2555 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) -0.8221 -DE/DX = 0.0 ! ! D31 D(6,7,8,11) 179.428 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 179.8846 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 0.1347 -DE/DX = 0.0 ! ! D34 D(6,7,12,13) 179.8179 -DE/DX = 0.0 ! ! D35 D(6,7,12,14) -0.1614 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) -0.8575 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) 179.1632 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) 0.1847 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) -179.6251 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 179.9289 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) 0.1192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080516 -0.445757 0.025882 2 8 0 0.326139 -0.566701 1.432576 3 6 0 1.190811 0.312666 1.927068 4 6 0 1.306733 0.182841 3.418963 5 6 0 0.215794 0.175066 4.279124 6 6 0 0.345131 -0.023815 5.638033 7 6 0 1.624978 -0.194370 6.130006 8 6 0 2.745999 -0.168520 5.321252 9 6 0 2.576050 0.019871 3.958237 10 1 0 3.430048 0.039657 3.293812 11 1 0 3.724939 -0.298346 5.760293 12 7 0 1.795832 -0.397193 7.583691 13 8 0 2.926081 -0.547778 7.991184 14 8 0 0.794831 -0.398877 8.263849 15 1 0 -0.517156 -0.032284 6.289716 16 7 0 -1.136915 0.465555 3.766623 17 8 0 -1.214921 1.234081 2.833859 18 8 0 -2.066694 -0.056678 4.337662 19 8 0 1.858132 1.070281 1.284484 20 1 0 -0.630334 -1.229578 -0.214720 21 1 0 -0.338844 0.537182 -0.184759 22 1 0 1.008244 -0.575710 -0.528463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433090 0.000000 3 C 2.328619 1.328709 0.000000 4 C 3.662205 2.338613 1.502013 0.000000 5 C 4.300441 2.943676 2.549855 1.389276 0.000000 6 C 5.634208 4.240396 3.820949 2.427273 1.379462 7 C 6.301499 4.887889 4.255617 2.755598 2.355429 8 C 5.934863 4.597398 3.764390 2.411149 2.757901 9 C 4.680589 3.432947 2.475936 1.388719 2.387019 10 H 4.704717 3.669622 2.637557 2.131814 3.364611 11 H 6.796103 5.509355 4.635596 3.400160 3.838239 12 N 7.750170 6.326527 5.733003 4.233274 3.707312 13 O 8.458941 7.055168 6.365926 4.905231 4.652692 14 O 8.269011 6.849389 6.388888 4.906461 4.067275 15 H 6.305854 4.958685 4.697748 3.407943 2.150044 16 N 4.038041 2.941743 2.970799 2.484394 1.475419 17 O 3.519197 2.753411 2.731085 2.793957 2.292870 18 O 4.832529 3.798065 4.069240 3.504481 2.294969 19 O 2.653745 2.246919 1.196751 2.376467 3.530801 20 H 1.085160 2.016886 3.206609 4.353253 4.783680 21 H 1.089221 2.067978 2.617263 3.977474 4.512761 22 H 1.088515 2.076300 2.617666 4.030716 4.929963 6 7 8 9 10 6 C 0.000000 7 C 1.381714 0.000000 8 C 2.425996 1.382548 0.000000 9 C 2.792959 2.380550 1.386428 0.000000 10 H 3.875063 3.370021 2.149831 1.082204 0.000000 11 H 3.393143 2.134792 1.080711 2.160698 2.506937 12 N 2.455510 1.477676 2.464495 3.731835 4.611351 13 O 3.531736 2.298205 2.702740 4.087714 4.760710 14 O 2.690318 2.298750 3.538220 4.678289 5.642513 15 H 1.080880 2.154186 3.406562 3.873814 4.955909 16 N 2.436825 3.694473 4.230360 3.744523 4.611084 17 O 3.446659 4.579311 4.882961 4.136423 4.818086 18 O 2.740246 4.106081 4.913448 4.658851 5.595809 19 O 4.737047 5.013262 4.314909 2.961035 2.751456 20 H 6.054760 6.812756 6.570574 5.408843 5.514296 21 H 5.889605 6.653422 6.350624 5.092017 5.152916 22 H 6.226554 6.697835 6.115943 4.789907 4.566574 11 12 13 14 15 11 H 0.000000 12 N 2.656314 0.000000 13 O 2.382701 1.210863 0.000000 14 O 3.855313 1.210216 2.153775 0.000000 15 H 4.283276 2.675340 3.875127 2.398520 0.000000 16 N 5.309980 4.890331 5.948251 4.970304 2.645363 17 O 5.942607 5.855476 6.849885 6.015850 3.746132 18 O 5.968693 5.056853 6.206223 4.870356 2.492425 19 O 5.038947 6.468181 6.981293 7.211143 5.648893 20 H 7.452273 8.209406 8.969381 8.637551 6.614682 21 H 7.249558 8.110408 8.870339 8.575570 6.501917 22 H 6.856078 8.152251 8.732884 8.796679 7.007833 16 17 18 19 20 16 N 0.000000 17 O 1.211102 0.000000 18 O 1.209670 2.157081 0.000000 19 O 3.936625 3.445439 5.098646 0.000000 20 H 4.356741 3.962978 4.915588 3.705324 0.000000 21 H 4.031808 3.219509 4.877543 2.696214 1.790896 22 H 4.912607 4.418486 5.779603 2.591982 1.791903 21 22 21 H 0.000000 22 H 1.780816 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.161205 -0.425184 -0.821699 2 8 0 2.733672 -0.299164 -0.825764 3 6 0 2.111144 -0.958608 0.145348 4 6 0 0.634220 -0.685703 0.129222 5 6 0 0.086420 0.590772 0.104450 6 6 0 -1.271925 0.812411 0.011223 7 6 0 -2.089504 -0.300576 -0.033029 8 6 0 -1.597361 -1.591654 0.015476 9 6 0 -0.225520 -1.775759 0.095093 10 1 0 0.195903 -2.771970 0.128743 11 1 0 -2.283046 -2.426485 -0.013338 12 7 0 -3.550090 -0.094297 -0.120572 13 8 0 -4.246140 -1.084261 -0.161512 14 8 0 -3.947264 1.048617 -0.145544 15 1 0 -1.677975 1.813837 -0.012651 16 7 0 0.952860 1.774623 0.261419 17 8 0 1.937025 1.643877 0.955028 18 8 0 0.597444 2.794124 -0.284107 19 8 0 2.623281 -1.732101 0.901415 20 1 0 4.508038 0.157387 -1.668983 21 1 0 4.556709 -0.026861 0.111744 22 1 0 4.444781 -1.471114 -0.924070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716487 0.3336772 0.2691091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69977 -19.69111 -19.69089 -19.68979 -19.68959 Alpha occ. eigenvalues -- -19.64660 -15.03075 -15.03019 -10.71098 -10.65340 Alpha occ. eigenvalues -- -10.64861 -10.62541 -10.61663 -10.61152 -10.60971 Alpha occ. eigenvalues -- -10.60789 -1.40444 -1.40349 -1.27275 -1.21864 Alpha occ. eigenvalues -- -1.21748 -1.17930 -1.05539 -0.97237 -0.94027 Alpha occ. eigenvalues -- -0.87509 -0.84435 -0.82640 -0.75074 -0.72299 Alpha occ. eigenvalues -- -0.70279 -0.68517 -0.66401 -0.65835 -0.65437 Alpha occ. eigenvalues -- -0.64436 -0.63673 -0.63068 -0.60342 -0.59496 Alpha occ. eigenvalues -- -0.57687 -0.56877 -0.55412 -0.51519 -0.50369 Alpha occ. eigenvalues -- -0.49618 -0.48672 -0.46016 -0.42552 -0.41993 Alpha occ. eigenvalues -- -0.41562 -0.41434 -0.41141 -0.40997 -0.39982 Alpha occ. eigenvalues -- -0.39743 -0.37395 -0.37125 Alpha virt. eigenvalues -- -0.09287 -0.07270 -0.01930 -0.00259 -0.00180 Alpha virt. eigenvalues -- 0.01287 0.01639 0.02906 0.03457 0.04027 Alpha virt. eigenvalues -- 0.04267 0.04499 0.05519 0.06123 0.06481 Alpha virt. eigenvalues -- 0.07310 0.08427 0.08696 0.09842 0.10573 Alpha virt. eigenvalues -- 0.11160 0.11630 0.11711 0.12248 0.12894 Alpha virt. eigenvalues -- 0.13189 0.14215 0.14640 0.15405 0.16129 Alpha virt. eigenvalues -- 0.16298 0.16833 0.17144 0.17714 0.18306 Alpha virt. eigenvalues -- 0.18484 0.18889 0.19694 0.19807 0.20314 Alpha virt. eigenvalues -- 0.20759 0.20928 0.21506 0.21750 0.22091 Alpha virt. eigenvalues -- 0.22761 0.23080 0.23801 0.23886 0.24840 Alpha virt. eigenvalues -- 0.25128 0.25732 0.27209 0.27446 0.27945 Alpha virt. eigenvalues -- 0.28253 0.28627 0.29299 0.29456 0.30357 Alpha virt. eigenvalues -- 0.31215 0.31536 0.31975 0.32605 0.32891 Alpha virt. eigenvalues -- 0.33834 0.34195 0.34221 0.35159 0.35871 Alpha virt. eigenvalues -- 0.35955 0.36716 0.36926 0.37370 0.38538 Alpha virt. eigenvalues -- 0.38999 0.39806 0.40606 0.40735 0.43193 Alpha virt. eigenvalues -- 0.44067 0.44549 0.45309 0.45762 0.47418 Alpha virt. eigenvalues -- 0.48292 0.48841 0.49698 0.51105 0.51536 Alpha virt. eigenvalues -- 0.51686 0.52371 0.53543 0.53791 0.54871 Alpha virt. eigenvalues -- 0.55376 0.56221 0.58044 0.59277 0.60232 Alpha virt. eigenvalues -- 0.61078 0.62108 0.62567 0.63009 0.63487 Alpha virt. eigenvalues -- 0.64723 0.65314 0.66032 0.66102 0.67985 Alpha virt. eigenvalues -- 0.68705 0.69387 0.70600 0.70815 0.72143 Alpha virt. eigenvalues -- 0.73127 0.73736 0.74808 0.75349 0.78020 Alpha virt. eigenvalues -- 0.78597 0.79861 0.80346 0.81507 0.81571 Alpha virt. eigenvalues -- 0.82513 0.82727 0.83507 0.85296 0.86953 Alpha virt. eigenvalues -- 0.87752 0.89813 0.90238 0.90876 0.91905 Alpha virt. eigenvalues -- 0.94106 0.94633 0.95602 0.97861 0.98185 Alpha virt. eigenvalues -- 0.99818 1.00507 1.01412 1.03705 1.04543 Alpha virt. eigenvalues -- 1.06229 1.08061 1.09366 1.09727 1.10560 Alpha virt. eigenvalues -- 1.10723 1.12078 1.13040 1.13820 1.14350 Alpha virt. eigenvalues -- 1.14908 1.15727 1.16584 1.17459 1.18174 Alpha virt. eigenvalues -- 1.18628 1.19884 1.21065 1.21094 1.21954 Alpha virt. eigenvalues -- 1.22119 1.23822 1.24693 1.25245 1.26379 Alpha virt. eigenvalues -- 1.27190 1.27386 1.29110 1.29906 1.30447 Alpha virt. eigenvalues -- 1.32042 1.33452 1.35244 1.35420 1.36273 Alpha virt. eigenvalues -- 1.37736 1.38137 1.39744 1.41813 1.43048 Alpha virt. eigenvalues -- 1.43893 1.45354 1.48463 1.51883 1.52191 Alpha virt. eigenvalues -- 1.53676 1.55311 1.56446 1.58389 1.59834 Alpha virt. eigenvalues -- 1.60633 1.63531 1.63853 1.65229 1.65918 Alpha virt. eigenvalues -- 1.67293 1.67466 1.68236 1.68727 1.69660 Alpha virt. eigenvalues -- 1.70614 1.73277 1.76829 1.77252 1.78118 Alpha virt. eigenvalues -- 1.79742 1.80021 1.81219 1.85135 1.85600 Alpha virt. eigenvalues -- 1.87724 1.88800 1.89744 1.90852 1.93404 Alpha virt. eigenvalues -- 1.94318 1.95175 1.97605 1.98568 2.00622 Alpha virt. eigenvalues -- 2.01465 2.04630 2.06948 2.08035 2.08818 Alpha virt. eigenvalues -- 2.14701 2.16746 2.20223 2.20342 2.25747 Alpha virt. eigenvalues -- 2.27256 2.30005 2.30944 2.32375 2.34261 Alpha virt. eigenvalues -- 2.35955 2.38428 2.41548 2.43224 2.47372 Alpha virt. eigenvalues -- 2.53353 2.55082 2.57191 2.57925 2.60351 Alpha virt. eigenvalues -- 2.61174 2.62436 2.63370 2.66042 2.67691 Alpha virt. eigenvalues -- 2.68682 2.71534 2.73515 2.74333 2.74775 Alpha virt. eigenvalues -- 2.78162 2.78943 2.84738 2.85923 2.90896 Alpha virt. eigenvalues -- 2.91043 2.96493 2.98213 3.00473 3.03051 Alpha virt. eigenvalues -- 3.05594 3.08345 3.10701 3.13008 3.14572 Alpha virt. eigenvalues -- 3.16301 3.18025 3.18735 3.23376 3.24372 Alpha virt. eigenvalues -- 3.24662 3.27106 3.31192 3.32234 3.34213 Alpha virt. eigenvalues -- 3.38004 3.39917 3.40874 3.42773 3.45169 Alpha virt. eigenvalues -- 3.46069 3.47222 3.47871 3.49095 3.52073 Alpha virt. eigenvalues -- 3.53590 3.55131 3.56640 3.57238 3.57963 Alpha virt. eigenvalues -- 3.59094 3.59935 3.64000 3.66150 3.68109 Alpha virt. eigenvalues -- 3.69929 3.70581 3.76495 3.78484 3.80767 Alpha virt. eigenvalues -- 3.83951 3.85250 3.87372 3.89487 3.91188 Alpha virt. eigenvalues -- 3.91747 3.94146 3.96514 3.99868 4.01066 Alpha virt. eigenvalues -- 4.05781 4.13051 4.16862 4.19734 4.25908 Alpha virt. eigenvalues -- 4.27986 4.33261 4.50582 4.52340 4.57362 Alpha virt. eigenvalues -- 4.66125 4.67466 4.76062 4.78683 4.80021 Alpha virt. eigenvalues -- 4.81615 4.83796 4.88669 5.01977 5.05051 Alpha virt. eigenvalues -- 5.07631 5.08481 5.10617 5.11626 5.11845 Alpha virt. eigenvalues -- 5.13006 5.15922 5.16601 5.20312 5.26560 Alpha virt. eigenvalues -- 5.29914 5.41369 5.46067 5.47179 5.52570 Alpha virt. eigenvalues -- 5.54167 5.56489 5.83894 6.04113 6.09627 Alpha virt. eigenvalues -- 6.19434 6.40173 6.42390 6.71372 6.73372 Alpha virt. eigenvalues -- 6.74896 6.77104 6.79867 6.80969 6.81478 Alpha virt. eigenvalues -- 6.83134 6.84775 6.87201 6.90168 6.92586 Alpha virt. eigenvalues -- 6.93515 6.94296 6.97039 6.99615 7.02249 Alpha virt. eigenvalues -- 7.03018 7.03803 7.11589 7.12790 7.14855 Alpha virt. eigenvalues -- 7.19455 7.22830 7.23302 7.24345 7.25486 Alpha virt. eigenvalues -- 7.27311 7.40286 7.45775 23.70176 24.03755 Alpha virt. eigenvalues -- 24.07061 24.08151 24.12608 24.18143 24.23702 Alpha virt. eigenvalues -- 24.33261 35.63095 35.65845 50.03426 50.04336 Alpha virt. eigenvalues -- 50.07805 50.11797 50.14875 50.15812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123044 0.139890 0.119108 -0.311199 -0.021481 -0.014292 2 O 0.139890 8.154327 0.100295 0.024372 -0.023961 0.012041 3 C 0.119108 0.100295 10.050440 -1.481580 -2.446790 -0.088590 4 C -0.311199 0.024372 -1.481580 17.734889 -4.385249 0.857916 5 C -0.021481 -0.023961 -2.446790 -4.385249 21.642327 -2.486766 6 C -0.014292 0.012041 -0.088590 0.857916 -2.486766 19.261942 7 C 0.001523 0.010937 -0.856500 -3.128538 -2.983958 -4.379652 8 C -0.013856 0.016138 -0.358694 -0.046644 -1.810773 -6.005323 9 C -0.005423 -0.013694 0.241559 -4.527898 -0.425423 -1.743686 10 H 0.000751 0.001525 0.052341 -0.029703 -0.020448 -0.000473 11 H 0.000029 0.000040 0.007028 0.016623 -0.021584 0.011473 12 N 0.000032 0.000077 0.002205 -0.033008 0.092002 0.327482 13 O 0.000019 0.000018 0.008688 0.039396 0.076741 -0.124650 14 O 0.000028 -0.000023 0.008989 0.065194 -0.027809 0.343761 15 H 0.000096 0.000034 0.004741 -0.001145 -0.098998 0.355390 16 N 0.007100 0.006544 -0.180423 -0.353955 0.087367 0.082215 17 O 0.001539 -0.015529 0.133265 0.239323 -0.527624 0.142578 18 O -0.000582 -0.006097 0.094759 0.121601 -0.126933 -0.102574 19 O -0.010159 -0.080462 0.291712 0.006041 0.063021 0.002286 20 H 0.403595 -0.049870 -0.016677 0.019979 0.019849 -0.000686 21 H 0.416902 -0.036163 0.021504 0.010727 -0.033715 -0.001678 22 H 0.429647 -0.038269 0.000832 -0.015136 0.010213 0.000421 7 8 9 10 11 12 1 C 0.001523 -0.013856 -0.005423 0.000751 0.000029 0.000032 2 O 0.010937 0.016138 -0.013694 0.001525 0.000040 0.000077 3 C -0.856500 -0.358694 0.241559 0.052341 0.007028 0.002205 4 C -3.128538 -0.046644 -4.527898 -0.029703 0.016623 -0.033008 5 C -2.983958 -1.810773 -0.425423 -0.020448 -0.021584 0.092002 6 C -4.379652 -6.005323 -1.743686 -0.000473 0.011473 0.327482 7 C 17.036088 1.385021 -0.380577 0.009010 -0.018222 -0.271815 8 C 1.385021 11.861353 0.615984 -0.024775 0.422250 -0.216740 9 C -0.380577 0.615984 12.208459 0.361901 -0.060779 -0.060265 10 H 0.009010 -0.024775 0.361901 0.480695 -0.003036 -0.000294 11 H -0.018222 0.422250 -0.060779 -0.003036 0.463261 -0.008962 12 N -0.271815 -0.216740 -0.060265 -0.000294 -0.008962 6.374202 13 O -0.475514 0.287265 0.154425 0.000153 0.003979 0.412958 14 O -0.485105 0.057200 0.012052 0.000019 0.000409 0.411646 15 H 0.077519 0.013220 0.009716 0.000044 -0.000095 -0.013209 16 N 0.037300 0.043931 0.028561 0.000013 0.000110 -0.011466 17 O 0.007432 -0.017556 0.080922 0.000108 -0.000001 -0.000890 18 O 0.109944 0.007511 -0.068094 0.000080 0.000002 0.005403 19 O 0.016843 0.001490 -0.047120 0.003644 0.000033 -0.000040 20 H 0.000285 -0.000300 -0.004312 -0.000004 0.000000 0.000000 21 H -0.000840 0.002158 0.004180 0.000005 0.000000 0.000000 22 H 0.000313 -0.001601 -0.001313 0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000019 0.000028 0.000096 0.007100 0.001539 -0.000582 2 O 0.000018 -0.000023 0.000034 0.006544 -0.015529 -0.006097 3 C 0.008688 0.008989 0.004741 -0.180423 0.133265 0.094759 4 C 0.039396 0.065194 -0.001145 -0.353955 0.239323 0.121601 5 C 0.076741 -0.027809 -0.098998 0.087367 -0.527624 -0.126933 6 C -0.124650 0.343761 0.355390 0.082215 0.142578 -0.102574 7 C -0.475514 -0.485105 0.077519 0.037300 0.007432 0.109944 8 C 0.287265 0.057200 0.013220 0.043931 -0.017556 0.007511 9 C 0.154425 0.012052 0.009716 0.028561 0.080922 -0.068094 10 H 0.000153 0.000019 0.000044 0.000013 0.000108 0.000080 11 H 0.003979 0.000409 -0.000095 0.000110 -0.000001 0.000002 12 N 0.412958 0.411646 -0.013209 -0.011466 -0.000890 0.005403 13 O 7.782934 -0.048662 0.000863 -0.001231 -0.000032 0.000135 14 O -0.048662 7.769018 0.003822 0.006128 0.000133 -0.001779 15 H 0.000863 0.003822 0.426402 -0.004130 -0.000564 0.008571 16 N -0.001231 0.006128 -0.004130 6.672247 0.300757 0.238087 17 O -0.000032 0.000133 -0.000564 0.300757 7.821460 -0.043825 18 O 0.000135 -0.001779 0.008571 0.238087 -0.043825 7.864695 19 O 0.000010 0.000000 0.000015 0.000877 -0.006503 -0.000050 20 H 0.000000 0.000000 0.000000 -0.000101 0.000067 -0.000073 21 H 0.000000 0.000000 0.000000 0.003827 -0.001543 -0.000064 22 H 0.000000 0.000000 0.000000 -0.000635 -0.000231 0.000005 19 20 21 22 1 C -0.010159 0.403595 0.416902 0.429647 2 O -0.080462 -0.049870 -0.036163 -0.038269 3 C 0.291712 -0.016677 0.021504 0.000832 4 C 0.006041 0.019979 0.010727 -0.015136 5 C 0.063021 0.019849 -0.033715 0.010213 6 C 0.002286 -0.000686 -0.001678 0.000421 7 C 0.016843 0.000285 -0.000840 0.000313 8 C 0.001490 -0.000300 0.002158 -0.001601 9 C -0.047120 -0.004312 0.004180 -0.001313 10 H 0.003644 -0.000004 0.000005 0.000043 11 H 0.000033 0.000000 0.000000 0.000000 12 N -0.000040 0.000000 0.000000 0.000000 13 O 0.000010 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000015 0.000000 0.000000 0.000000 16 N 0.000877 -0.000101 0.003827 -0.000635 17 O -0.006503 0.000067 -0.001543 -0.000231 18 O -0.000050 -0.000073 -0.000064 0.000005 19 O 8.148313 0.003606 -0.004384 -0.009042 20 H 0.003606 0.499824 -0.020979 -0.022729 21 H -0.004384 -0.020979 0.485163 -0.030101 22 H -0.009042 -0.022729 -0.030101 0.499801 Mulliken charges: 1 1 C -0.266310 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550007 6 C -0.449135 7 C 0.288508 8 C -0.217259 9 C -0.379174 10 H 0.168400 11 H 0.187440 12 N -0.009316 13 O -0.117494 14 O -0.115019 15 H 0.217708 16 N 0.036878 17 O -0.113287 18 O -0.100721 19 O -0.380131 20 H 0.168526 21 H 0.185001 22 H 0.177782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264998 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550007 6 C -0.231427 7 C 0.288508 8 C -0.029819 9 C -0.210774 12 N -0.009316 13 O -0.117494 14 O -0.115019 16 N 0.036878 17 O -0.113287 18 O -0.100721 19 O -0.380131 Electronic spatial extent (au): = 3826.6996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1456 Y= -2.6219 Z= -1.4685 Tot= 3.6925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.0887 YY= -94.7317 ZZ= -91.8067 XY= 0.6381 XZ= -8.5680 YZ= 3.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5463 YY= 0.8107 ZZ= 3.7357 XY= 0.6381 XZ= -8.5680 YZ= 3.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 154.2801 YYY= -22.4832 ZZZ= -3.0183 XYY= -15.8409 XXY= 3.9225 XXZ= -22.3410 XZZ= -4.5911 YZZ= 8.0133 YYZ= -3.8044 XYZ= 5.9046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3653.7648 YYYY= -1068.7944 ZZZZ= -210.1840 XXXY= -3.0759 XXXZ= -115.2551 YYYX= 1.7927 YYYZ= 16.4405 ZZZX= -3.2412 ZZZY= 1.1660 XXYY= -810.7804 XXZZ= -595.5598 YYZZ= -218.9194 XXYZ= 17.6153 YYXZ= -23.3328 ZZXY= 6.7232 N-N= 1.101150803561D+03 E-N=-4.237335380844D+03 KE= 8.662936943295D+02 B after Tr= 0.021955 -0.526045 0.031500 Rot= 0.999392 0.018194 0.000085 -0.029751 Ang= 4.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 N,7,B11,6,A10,5,D9,0 O,12,B12,7,A11,6,D10,0 O,12,B13,7,A12,6,D11,0 H,6,B14,7,A13,8,D12,0 N,5,B15,6,A14,7,D13,0 O,16,B16,5,A15,6,D14,0 O,16,B17,5,A16,6,D15,0 O,3,B18,4,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.43308968 B2=1.32870857 B3=1.50201296 B4=1.38927567 B5=1.37946174 B6=1.38171437 B7=1.38254839 B8=1.38871853 B9=1.08220425 B10=1.08071084 B11=1.47767598 B12=1.21086319 B13=1.21021594 B14=1.08088013 B15=1.47541916 B16=1.21110176 B17=1.20966992 B18=1.19675098 B19=1.08516041 B20=1.08922071 B21=1.08851505 A1=114.89698687 A2=111.26448648 A3=123.70052442 A4=122.48645776 A5=117.09055704 A6=122.71521341 A7=118.46720284 A8=118.73243991 A9=121.78630482 A10=118.31513261 A11=117.13331729 A12=117.22236725 A13=121.55427344 A14=117.1635037 A15=116.84117315 A16=117.11142174 A17=123.02513716 A18=105.60190986 A19=109.38854079 A20=110.10459803 D1=175.59272736 D2=-51.2266265 D3=176.11432384 D4=1.17666506 D5=0.15758125 D6=-1.78705978 D7=-179.12099064 D8=179.92892143 D9=179.4552577 D10=179.81794578 D11=-0.16136471 D12=-179.04219856 D13=-175.19917115 D14=144.97633801 D15=-33.12307734 D16=132.52341158 D17=179.5721749 D18=-61.02576611 D19=59.61822426 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\C8H6N2O6\ZDANOVSKAIA\18 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\11. o, p-dinitromethyl benzoate\\0,1\C,0.0718149089,-0.2455480769,0.021136146 5\O,0.317437322,-0.3664920217,1.4278302273\C,1.1821098235,0.51287447,1 .9223224056\C,1.2980319468,0.3830496435,3.4142173471\C,0.2070922882,0. 3752744746,4.2743784325\C,0.3364299365,0.1763939824,5.6332871868\C,1.6 162768007,0.005838675,6.1252602466\C,2.7372977262,0.0316884272,5.31650 5692\C,2.5673481001,0.2200791689,3.9534911849\H,3.4213470347,0.2398653 381,3.2890663417\H,3.7162379479,-0.0981374888,5.7555469115\N,1.7871308 314,-0.1969843628,7.5789445414\O,2.9173800467,-0.3475692479,7.98643757 43\O,0.7861293276,-0.1986681293,8.2591031797\H,-0.525857287,0.16792452 79,6.2849702986\N,-1.1456163191,0.6657632459,3.7618773085\O,-1.2236228 374,1.4342897128,2.829112849\O,-2.0753955082,0.1435306895,4.3329159451 \O,1.8494301535,1.2704898774,1.2797374815\H,-0.6390349128,-1.029369645 7,-0.2194660044\H,-0.347545148,0.7373909361,-0.189505255\H,0.999542721 5,-0.3755011888,-0.5332087922\\Version=EM64L-G09RevD.01\State=1-A\HF=- 869.0526354\RMSD=7.445e-09\RMSF=1.836e-05\Dipole=0.7358551,-0.5538406, -1.1235148\Quadrupole=0.4995385,1.8685679,-2.3681063,-0.4345215,-0.131 2892,7.1476097\PG=C01 [X(C8H6N2O6)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 16 hours 52 minutes 3.1 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:01:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "/scratch/webmo-13362/124407/Gau-10228.chk" ------------------------------ 11. o,p-dinitromethyl benzoate ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0805163162,-0.4457565702,0.0258822055 O,0,0.3261387292,-0.5667005151,1.4325762862 C,0,1.1908112307,0.3126659767,1.9270684646 C,0,1.3067333541,0.1828411501,3.4189634061 C,0,0.2157936954,0.1750659813,4.2791244915 C,0,0.3451313438,-0.0238145109,5.6380332457 C,0,1.6249782079,-0.1943698183,6.1300063056 C,0,2.7459991334,-0.1685200661,5.321251751 C,0,2.5760495074,0.0198706755,3.9582372439 H,0,3.430048442,0.0396568448,3.2938124007 H,0,3.7249393552,-0.2983459821,5.7602929704 N,0,1.7958322387,-0.3971928562,7.5836906004 O,0,2.926081454,-0.5477777413,7.9911836333 O,0,0.7948307349,-0.3988766227,8.2638492387 H,0,-0.5171558798,-0.0322839655,6.2897163575 N,0,-1.1369149118,0.4655547525,3.7666233675 O,0,-1.2149214302,1.2340812195,2.833858908 O,0,-2.0666941009,-0.0566778038,4.3376620041 O,0,1.8581315608,1.070281384,1.2844835405 H,0,-0.6303335056,-1.229578139,-0.2147199454 H,0,-0.3388437408,0.5371824428,-0.184759196 H,0,1.0082441287,-0.5757096821,-0.5284627332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0852 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3287 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.502 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1968 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3795 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.4754 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3825 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.4777 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3864 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.2109 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.2102 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2111 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.2097 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.6019 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3885 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.1046 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.9005 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 111.0483 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.7179 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.897 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.2645 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 125.5924 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 123.0251 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 123.7005 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 117.8005 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.4672 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.4865 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 120.2504 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 117.1635 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.0906 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 121.3502 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 121.5543 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.7152 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 118.3151 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 118.966 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 118.5707 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.6425 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 121.7863 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.6475 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 118.7324 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.6198 calculate D2E/DX2 analytically ! ! A29 A(7,12,13) 117.1333 calculate D2E/DX2 analytically ! ! A30 A(7,12,14) 117.2224 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 125.6443 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 116.8412 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 117.1114 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 126.0164 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.5722 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -61.0258 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 59.6182 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 175.5927 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) -8.2739 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -51.2266 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 126.6878 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 132.5234 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -49.5622 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 176.1143 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) -7.6186 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -1.7871 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 174.4801 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -176.9606 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 2.8527 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 1.0657 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -179.121 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 1.1767 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) -179.6218 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) -175.1992 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,15) 4.0024 calculate D2E/DX2 analytically ! ! D22 D(4,5,16,17) -31.4848 calculate D2E/DX2 analytically ! ! D23 D(4,5,16,18) 150.4158 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,17) 144.9763 calculate D2E/DX2 analytically ! ! D25 D(6,5,16,18) -33.1231 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.1576 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,12) 179.4553 calculate D2E/DX2 analytically ! ! D28 D(15,6,7,8) -179.0422 calculate D2E/DX2 analytically ! ! D29 D(15,6,7,12) 0.2555 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) -0.8221 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,11) 179.428 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) 179.8846 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) 0.1347 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,13) 179.8179 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,14) -0.1614 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) -0.8575 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) 179.1632 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,4) 0.1847 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) -179.6251 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,4) 179.9289 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,10) 0.1192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.080516 -0.445757 0.025882 2 8 0 0.326139 -0.566701 1.432576 3 6 0 1.190811 0.312666 1.927068 4 6 0 1.306733 0.182841 3.418963 5 6 0 0.215794 0.175066 4.279124 6 6 0 0.345131 -0.023815 5.638033 7 6 0 1.624978 -0.194370 6.130006 8 6 0 2.745999 -0.168520 5.321252 9 6 0 2.576050 0.019871 3.958237 10 1 0 3.430048 0.039657 3.293812 11 1 0 3.724939 -0.298346 5.760293 12 7 0 1.795832 -0.397193 7.583691 13 8 0 2.926081 -0.547778 7.991184 14 8 0 0.794831 -0.398877 8.263849 15 1 0 -0.517156 -0.032284 6.289716 16 7 0 -1.136915 0.465555 3.766623 17 8 0 -1.214921 1.234081 2.833859 18 8 0 -2.066694 -0.056678 4.337662 19 8 0 1.858132 1.070281 1.284484 20 1 0 -0.630334 -1.229578 -0.214720 21 1 0 -0.338844 0.537182 -0.184759 22 1 0 1.008244 -0.575710 -0.528463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433090 0.000000 3 C 2.328619 1.328709 0.000000 4 C 3.662205 2.338613 1.502013 0.000000 5 C 4.300441 2.943676 2.549855 1.389276 0.000000 6 C 5.634208 4.240396 3.820949 2.427273 1.379462 7 C 6.301499 4.887889 4.255617 2.755598 2.355429 8 C 5.934863 4.597398 3.764390 2.411149 2.757901 9 C 4.680589 3.432947 2.475936 1.388719 2.387019 10 H 4.704717 3.669622 2.637557 2.131814 3.364611 11 H 6.796103 5.509355 4.635596 3.400160 3.838239 12 N 7.750170 6.326527 5.733003 4.233274 3.707312 13 O 8.458941 7.055168 6.365926 4.905231 4.652692 14 O 8.269011 6.849389 6.388888 4.906461 4.067275 15 H 6.305854 4.958685 4.697748 3.407943 2.150044 16 N 4.038041 2.941743 2.970799 2.484394 1.475419 17 O 3.519197 2.753411 2.731085 2.793957 2.292870 18 O 4.832529 3.798065 4.069240 3.504481 2.294969 19 O 2.653745 2.246919 1.196751 2.376467 3.530801 20 H 1.085160 2.016886 3.206609 4.353253 4.783680 21 H 1.089221 2.067978 2.617263 3.977474 4.512761 22 H 1.088515 2.076300 2.617666 4.030716 4.929963 6 7 8 9 10 6 C 0.000000 7 C 1.381714 0.000000 8 C 2.425996 1.382548 0.000000 9 C 2.792959 2.380550 1.386428 0.000000 10 H 3.875063 3.370021 2.149831 1.082204 0.000000 11 H 3.393143 2.134792 1.080711 2.160698 2.506937 12 N 2.455510 1.477676 2.464495 3.731835 4.611351 13 O 3.531736 2.298205 2.702740 4.087714 4.760710 14 O 2.690318 2.298750 3.538220 4.678289 5.642513 15 H 1.080880 2.154186 3.406562 3.873814 4.955909 16 N 2.436825 3.694473 4.230360 3.744523 4.611084 17 O 3.446659 4.579311 4.882961 4.136423 4.818086 18 O 2.740246 4.106081 4.913448 4.658851 5.595809 19 O 4.737047 5.013262 4.314909 2.961035 2.751456 20 H 6.054760 6.812756 6.570574 5.408843 5.514296 21 H 5.889605 6.653422 6.350624 5.092017 5.152916 22 H 6.226554 6.697835 6.115943 4.789907 4.566574 11 12 13 14 15 11 H 0.000000 12 N 2.656314 0.000000 13 O 2.382701 1.210863 0.000000 14 O 3.855313 1.210216 2.153775 0.000000 15 H 4.283276 2.675340 3.875127 2.398520 0.000000 16 N 5.309980 4.890331 5.948251 4.970304 2.645363 17 O 5.942607 5.855476 6.849885 6.015850 3.746132 18 O 5.968693 5.056853 6.206223 4.870356 2.492425 19 O 5.038947 6.468181 6.981293 7.211143 5.648893 20 H 7.452273 8.209406 8.969381 8.637551 6.614682 21 H 7.249558 8.110408 8.870339 8.575570 6.501917 22 H 6.856078 8.152251 8.732884 8.796679 7.007833 16 17 18 19 20 16 N 0.000000 17 O 1.211102 0.000000 18 O 1.209670 2.157081 0.000000 19 O 3.936625 3.445439 5.098646 0.000000 20 H 4.356741 3.962978 4.915588 3.705324 0.000000 21 H 4.031808 3.219509 4.877543 2.696214 1.790896 22 H 4.912607 4.418486 5.779603 2.591982 1.791903 21 22 21 H 0.000000 22 H 1.780816 0.000000 Stoichiometry C8H6N2O6 Framework group C1[X(C8H6N2O6)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.161205 -0.425184 -0.821699 2 8 0 2.733672 -0.299164 -0.825764 3 6 0 2.111144 -0.958608 0.145348 4 6 0 0.634220 -0.685703 0.129222 5 6 0 0.086420 0.590772 0.104450 6 6 0 -1.271925 0.812411 0.011223 7 6 0 -2.089504 -0.300576 -0.033029 8 6 0 -1.597361 -1.591654 0.015476 9 6 0 -0.225520 -1.775759 0.095093 10 1 0 0.195903 -2.771970 0.128743 11 1 0 -2.283046 -2.426485 -0.013338 12 7 0 -3.550090 -0.094297 -0.120572 13 8 0 -4.246140 -1.084261 -0.161512 14 8 0 -3.947264 1.048617 -0.145544 15 1 0 -1.677975 1.813837 -0.012651 16 7 0 0.952860 1.774623 0.261419 17 8 0 1.937025 1.643877 0.955028 18 8 0 0.597444 2.794124 -0.284107 19 8 0 2.623281 -1.732101 0.901415 20 1 0 4.508038 0.157387 -1.668983 21 1 0 4.556709 -0.026861 0.111744 22 1 0 4.444781 -1.471114 -0.924070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716487 0.3336772 0.2691091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.1508035605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124407/Gau-10228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052635447 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.22009810D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.44D-14 1.45D-09 XBig12= 1.06D+02 5.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.44D-14 1.45D-09 XBig12= 3.36D+01 1.27D+00. 66 vectors produced by pass 2 Test12= 3.44D-14 1.45D-09 XBig12= 9.26D-01 1.62D-01. 66 vectors produced by pass 3 Test12= 3.44D-14 1.45D-09 XBig12= 1.20D-02 1.27D-02. 66 vectors produced by pass 4 Test12= 3.44D-14 1.45D-09 XBig12= 1.25D-04 9.08D-04. 66 vectors produced by pass 5 Test12= 3.44D-14 1.45D-09 XBig12= 1.07D-06 8.75D-05. 63 vectors produced by pass 6 Test12= 3.44D-14 1.45D-09 XBig12= 6.16D-09 7.43D-06. 37 vectors produced by pass 7 Test12= 3.44D-14 1.45D-09 XBig12= 3.06D-11 4.49D-07. 17 vectors produced by pass 8 Test12= 3.44D-14 1.45D-09 XBig12= 1.01D-12 9.45D-08. 17 vectors produced by pass 9 Test12= 3.44D-14 1.45D-09 XBig12= 1.65D-13 4.24D-08. 13 vectors produced by pass 10 Test12= 3.44D-14 1.45D-09 XBig12= 2.27D-14 1.62D-08. 11 vectors produced by pass 11 Test12= 3.44D-14 1.45D-09 XBig12= 2.52D-15 5.86D-09. 11 vectors produced by pass 12 Test12= 3.44D-14 1.45D-09 XBig12= 8.86D-15 9.74D-09. 11 vectors produced by pass 13 Test12= 3.44D-14 1.45D-09 XBig12= 8.66D-15 8.00D-09. 11 vectors produced by pass 14 Test12= 3.44D-14 1.45D-09 XBig12= 1.75D-14 1.02D-08. 11 vectors produced by pass 15 Test12= 3.44D-14 1.45D-09 XBig12= 8.77D-15 7.51D-09. 11 vectors produced by pass 16 Test12= 3.44D-14 1.45D-09 XBig12= 8.40D-15 9.00D-09. 9 vectors produced by pass 17 Test12= 3.44D-14 1.45D-09 XBig12= 3.10D-15 5.83D-09. 9 vectors produced by pass 18 Test12= 3.44D-14 1.45D-09 XBig12= 7.16D-15 9.61D-09. 9 vectors produced by pass 19 Test12= 3.44D-14 1.45D-09 XBig12= 6.94D-15 6.66D-09. 9 vectors produced by pass 20 Test12= 3.44D-14 1.45D-09 XBig12= 7.02D-15 7.15D-09. 2 vectors produced by pass 21 Test12= 3.44D-14 1.45D-09 XBig12= 1.08D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 647 with 69 vectors. Isotropic polarizability for W= 0.000000 130.18 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69977 -19.69111 -19.69089 -19.68979 -19.68959 Alpha occ. eigenvalues -- -19.64660 -15.03075 -15.03019 -10.71098 -10.65340 Alpha occ. eigenvalues -- -10.64861 -10.62541 -10.61663 -10.61152 -10.60971 Alpha occ. eigenvalues -- -10.60789 -1.40444 -1.40349 -1.27275 -1.21864 Alpha occ. eigenvalues -- -1.21748 -1.17930 -1.05539 -0.97237 -0.94027 Alpha occ. eigenvalues -- -0.87509 -0.84435 -0.82640 -0.75074 -0.72299 Alpha occ. eigenvalues -- -0.70279 -0.68517 -0.66401 -0.65834 -0.65437 Alpha occ. eigenvalues -- -0.64436 -0.63673 -0.63068 -0.60342 -0.59496 Alpha occ. eigenvalues -- -0.57687 -0.56877 -0.55412 -0.51519 -0.50369 Alpha occ. eigenvalues -- -0.49618 -0.48672 -0.46016 -0.42552 -0.41993 Alpha occ. eigenvalues -- -0.41562 -0.41434 -0.41141 -0.40997 -0.39982 Alpha occ. eigenvalues -- -0.39743 -0.37395 -0.37125 Alpha virt. eigenvalues -- -0.09287 -0.07270 -0.01930 -0.00259 -0.00180 Alpha virt. eigenvalues -- 0.01287 0.01639 0.02906 0.03457 0.04027 Alpha virt. eigenvalues -- 0.04267 0.04499 0.05519 0.06123 0.06481 Alpha virt. eigenvalues -- 0.07310 0.08427 0.08696 0.09842 0.10573 Alpha virt. eigenvalues -- 0.11160 0.11630 0.11711 0.12248 0.12894 Alpha virt. eigenvalues -- 0.13189 0.14215 0.14640 0.15405 0.16129 Alpha virt. eigenvalues -- 0.16298 0.16833 0.17144 0.17714 0.18306 Alpha virt. eigenvalues -- 0.18484 0.18889 0.19694 0.19807 0.20314 Alpha virt. eigenvalues -- 0.20759 0.20928 0.21506 0.21750 0.22091 Alpha virt. eigenvalues -- 0.22761 0.23080 0.23801 0.23886 0.24840 Alpha virt. eigenvalues -- 0.25128 0.25732 0.27209 0.27446 0.27945 Alpha virt. eigenvalues -- 0.28253 0.28627 0.29299 0.29456 0.30357 Alpha virt. eigenvalues -- 0.31215 0.31536 0.31975 0.32605 0.32891 Alpha virt. eigenvalues -- 0.33834 0.34195 0.34221 0.35159 0.35871 Alpha virt. eigenvalues -- 0.35955 0.36716 0.36926 0.37370 0.38538 Alpha virt. eigenvalues -- 0.38999 0.39806 0.40606 0.40735 0.43193 Alpha virt. eigenvalues -- 0.44067 0.44549 0.45309 0.45762 0.47418 Alpha virt. eigenvalues -- 0.48292 0.48841 0.49698 0.51105 0.51536 Alpha virt. eigenvalues -- 0.51686 0.52371 0.53543 0.53791 0.54871 Alpha virt. eigenvalues -- 0.55376 0.56221 0.58044 0.59277 0.60232 Alpha virt. eigenvalues -- 0.61078 0.62108 0.62567 0.63009 0.63487 Alpha virt. eigenvalues -- 0.64723 0.65314 0.66032 0.66102 0.67985 Alpha virt. eigenvalues -- 0.68705 0.69387 0.70600 0.70815 0.72143 Alpha virt. eigenvalues -- 0.73127 0.73736 0.74808 0.75349 0.78020 Alpha virt. eigenvalues -- 0.78597 0.79861 0.80346 0.81507 0.81571 Alpha virt. eigenvalues -- 0.82513 0.82727 0.83507 0.85296 0.86953 Alpha virt. eigenvalues -- 0.87752 0.89813 0.90238 0.90876 0.91905 Alpha virt. eigenvalues -- 0.94106 0.94633 0.95602 0.97861 0.98185 Alpha virt. eigenvalues -- 0.99818 1.00507 1.01412 1.03705 1.04543 Alpha virt. eigenvalues -- 1.06229 1.08061 1.09366 1.09727 1.10560 Alpha virt. eigenvalues -- 1.10723 1.12078 1.13040 1.13820 1.14350 Alpha virt. eigenvalues -- 1.14908 1.15727 1.16584 1.17459 1.18174 Alpha virt. eigenvalues -- 1.18628 1.19884 1.21065 1.21094 1.21954 Alpha virt. eigenvalues -- 1.22119 1.23822 1.24693 1.25245 1.26379 Alpha virt. eigenvalues -- 1.27190 1.27386 1.29110 1.29906 1.30447 Alpha virt. eigenvalues -- 1.32042 1.33452 1.35244 1.35420 1.36273 Alpha virt. eigenvalues -- 1.37736 1.38137 1.39744 1.41813 1.43048 Alpha virt. eigenvalues -- 1.43893 1.45354 1.48463 1.51883 1.52191 Alpha virt. eigenvalues -- 1.53676 1.55311 1.56446 1.58389 1.59834 Alpha virt. eigenvalues -- 1.60633 1.63531 1.63853 1.65229 1.65918 Alpha virt. eigenvalues -- 1.67293 1.67466 1.68236 1.68727 1.69660 Alpha virt. eigenvalues -- 1.70614 1.73277 1.76829 1.77252 1.78118 Alpha virt. eigenvalues -- 1.79742 1.80021 1.81219 1.85135 1.85600 Alpha virt. eigenvalues -- 1.87724 1.88800 1.89744 1.90852 1.93404 Alpha virt. eigenvalues -- 1.94318 1.95175 1.97605 1.98568 2.00622 Alpha virt. eigenvalues -- 2.01465 2.04630 2.06948 2.08035 2.08818 Alpha virt. eigenvalues -- 2.14701 2.16746 2.20223 2.20342 2.25747 Alpha virt. eigenvalues -- 2.27256 2.30005 2.30944 2.32375 2.34261 Alpha virt. eigenvalues -- 2.35955 2.38428 2.41548 2.43224 2.47372 Alpha virt. eigenvalues -- 2.53353 2.55082 2.57191 2.57925 2.60351 Alpha virt. eigenvalues -- 2.61174 2.62436 2.63370 2.66042 2.67691 Alpha virt. eigenvalues -- 2.68682 2.71534 2.73515 2.74333 2.74775 Alpha virt. eigenvalues -- 2.78162 2.78943 2.84738 2.85923 2.90896 Alpha virt. eigenvalues -- 2.91043 2.96493 2.98213 3.00473 3.03051 Alpha virt. eigenvalues -- 3.05594 3.08345 3.10701 3.13008 3.14572 Alpha virt. eigenvalues -- 3.16301 3.18025 3.18735 3.23376 3.24372 Alpha virt. eigenvalues -- 3.24662 3.27106 3.31192 3.32234 3.34213 Alpha virt. eigenvalues -- 3.38004 3.39917 3.40874 3.42773 3.45169 Alpha virt. eigenvalues -- 3.46069 3.47222 3.47871 3.49095 3.52073 Alpha virt. eigenvalues -- 3.53590 3.55131 3.56640 3.57238 3.57963 Alpha virt. eigenvalues -- 3.59094 3.59935 3.64000 3.66150 3.68109 Alpha virt. eigenvalues -- 3.69929 3.70581 3.76495 3.78484 3.80767 Alpha virt. eigenvalues -- 3.83951 3.85250 3.87372 3.89487 3.91188 Alpha virt. eigenvalues -- 3.91747 3.94146 3.96514 3.99868 4.01066 Alpha virt. eigenvalues -- 4.05781 4.13051 4.16862 4.19734 4.25908 Alpha virt. eigenvalues -- 4.27986 4.33261 4.50582 4.52340 4.57362 Alpha virt. eigenvalues -- 4.66125 4.67466 4.76062 4.78683 4.80021 Alpha virt. eigenvalues -- 4.81615 4.83796 4.88669 5.01977 5.05051 Alpha virt. eigenvalues -- 5.07631 5.08481 5.10617 5.11626 5.11845 Alpha virt. eigenvalues -- 5.13006 5.15922 5.16601 5.20312 5.26560 Alpha virt. eigenvalues -- 5.29914 5.41369 5.46067 5.47179 5.52570 Alpha virt. eigenvalues -- 5.54167 5.56489 5.83894 6.04113 6.09627 Alpha virt. eigenvalues -- 6.19434 6.40173 6.42390 6.71372 6.73372 Alpha virt. eigenvalues -- 6.74896 6.77104 6.79867 6.80969 6.81478 Alpha virt. eigenvalues -- 6.83134 6.84775 6.87201 6.90168 6.92586 Alpha virt. eigenvalues -- 6.93515 6.94296 6.97039 6.99615 7.02249 Alpha virt. eigenvalues -- 7.03018 7.03803 7.11589 7.12790 7.14855 Alpha virt. eigenvalues -- 7.19455 7.22830 7.23302 7.24345 7.25486 Alpha virt. eigenvalues -- 7.27311 7.40286 7.45775 23.70176 24.03755 Alpha virt. eigenvalues -- 24.07061 24.08151 24.12608 24.18143 24.23702 Alpha virt. eigenvalues -- 24.33261 35.63095 35.65845 50.03426 50.04336 Alpha virt. eigenvalues -- 50.07805 50.11797 50.14875 50.15812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123044 0.139890 0.119108 -0.311199 -0.021481 -0.014292 2 O 0.139890 8.154327 0.100295 0.024372 -0.023961 0.012041 3 C 0.119108 0.100295 10.050440 -1.481581 -2.446789 -0.088590 4 C -0.311199 0.024372 -1.481581 17.734891 -4.385248 0.857915 5 C -0.021481 -0.023961 -2.446789 -4.385248 21.642325 -2.486766 6 C -0.014292 0.012041 -0.088590 0.857915 -2.486766 19.261942 7 C 0.001523 0.010937 -0.856500 -3.128538 -2.983958 -4.379652 8 C -0.013856 0.016138 -0.358694 -0.046644 -1.810773 -6.005323 9 C -0.005423 -0.013694 0.241559 -4.527898 -0.425423 -1.743686 10 H 0.000751 0.001525 0.052341 -0.029703 -0.020448 -0.000473 11 H 0.000029 0.000040 0.007028 0.016623 -0.021584 0.011473 12 N 0.000032 0.000077 0.002205 -0.033008 0.092002 0.327482 13 O 0.000019 0.000018 0.008688 0.039396 0.076741 -0.124650 14 O 0.000028 -0.000023 0.008989 0.065194 -0.027809 0.343761 15 H 0.000096 0.000034 0.004741 -0.001145 -0.098998 0.355390 16 N 0.007100 0.006544 -0.180423 -0.353956 0.087367 0.082215 17 O 0.001539 -0.015529 0.133265 0.239323 -0.527624 0.142578 18 O -0.000582 -0.006097 0.094759 0.121601 -0.126933 -0.102574 19 O -0.010159 -0.080462 0.291712 0.006041 0.063021 0.002286 20 H 0.403595 -0.049870 -0.016677 0.019979 0.019849 -0.000686 21 H 0.416902 -0.036163 0.021504 0.010727 -0.033715 -0.001678 22 H 0.429647 -0.038269 0.000832 -0.015136 0.010213 0.000421 7 8 9 10 11 12 1 C 0.001523 -0.013856 -0.005423 0.000751 0.000029 0.000032 2 O 0.010937 0.016138 -0.013694 0.001525 0.000040 0.000077 3 C -0.856500 -0.358694 0.241559 0.052341 0.007028 0.002205 4 C -3.128538 -0.046644 -4.527898 -0.029703 0.016623 -0.033008 5 C -2.983958 -1.810773 -0.425423 -0.020448 -0.021584 0.092002 6 C -4.379652 -6.005323 -1.743686 -0.000473 0.011473 0.327482 7 C 17.036087 1.385021 -0.380578 0.009010 -0.018222 -0.271815 8 C 1.385021 11.861354 0.615984 -0.024775 0.422250 -0.216740 9 C -0.380578 0.615984 12.208460 0.361901 -0.060779 -0.060265 10 H 0.009010 -0.024775 0.361901 0.480695 -0.003036 -0.000294 11 H -0.018222 0.422250 -0.060779 -0.003036 0.463261 -0.008962 12 N -0.271815 -0.216740 -0.060265 -0.000294 -0.008962 6.374202 13 O -0.475514 0.287264 0.154425 0.000153 0.003979 0.412958 14 O -0.485105 0.057200 0.012052 0.000019 0.000409 0.411646 15 H 0.077519 0.013220 0.009716 0.000044 -0.000095 -0.013209 16 N 0.037300 0.043931 0.028561 0.000013 0.000110 -0.011466 17 O 0.007432 -0.017556 0.080922 0.000108 -0.000001 -0.000890 18 O 0.109944 0.007511 -0.068094 0.000080 0.000002 0.005403 19 O 0.016843 0.001490 -0.047120 0.003644 0.000033 -0.000040 20 H 0.000285 -0.000300 -0.004312 -0.000004 0.000000 0.000000 21 H -0.000840 0.002158 0.004180 0.000005 0.000000 0.000000 22 H 0.000313 -0.001601 -0.001313 0.000043 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000019 0.000028 0.000096 0.007100 0.001539 -0.000582 2 O 0.000018 -0.000023 0.000034 0.006544 -0.015529 -0.006097 3 C 0.008688 0.008989 0.004741 -0.180423 0.133265 0.094759 4 C 0.039396 0.065194 -0.001145 -0.353956 0.239323 0.121601 5 C 0.076741 -0.027809 -0.098998 0.087367 -0.527624 -0.126933 6 C -0.124650 0.343761 0.355390 0.082215 0.142578 -0.102574 7 C -0.475514 -0.485105 0.077519 0.037300 0.007432 0.109944 8 C 0.287264 0.057200 0.013220 0.043931 -0.017556 0.007511 9 C 0.154425 0.012052 0.009716 0.028561 0.080922 -0.068094 10 H 0.000153 0.000019 0.000044 0.000013 0.000108 0.000080 11 H 0.003979 0.000409 -0.000095 0.000110 -0.000001 0.000002 12 N 0.412958 0.411646 -0.013209 -0.011466 -0.000890 0.005403 13 O 7.782934 -0.048662 0.000863 -0.001231 -0.000032 0.000135 14 O -0.048662 7.769018 0.003822 0.006128 0.000133 -0.001779 15 H 0.000863 0.003822 0.426402 -0.004130 -0.000564 0.008571 16 N -0.001231 0.006128 -0.004130 6.672247 0.300757 0.238087 17 O -0.000032 0.000133 -0.000564 0.300757 7.821460 -0.043825 18 O 0.000135 -0.001779 0.008571 0.238087 -0.043825 7.864695 19 O 0.000010 0.000000 0.000015 0.000877 -0.006503 -0.000050 20 H 0.000000 0.000000 0.000000 -0.000101 0.000067 -0.000073 21 H 0.000000 0.000000 0.000000 0.003827 -0.001543 -0.000064 22 H 0.000000 0.000000 0.000000 -0.000635 -0.000231 0.000005 19 20 21 22 1 C -0.010159 0.403595 0.416902 0.429647 2 O -0.080462 -0.049870 -0.036163 -0.038269 3 C 0.291712 -0.016677 0.021504 0.000832 4 C 0.006041 0.019979 0.010727 -0.015136 5 C 0.063021 0.019849 -0.033715 0.010213 6 C 0.002286 -0.000686 -0.001678 0.000421 7 C 0.016843 0.000285 -0.000840 0.000313 8 C 0.001490 -0.000300 0.002158 -0.001601 9 C -0.047120 -0.004312 0.004180 -0.001313 10 H 0.003644 -0.000004 0.000005 0.000043 11 H 0.000033 0.000000 0.000000 0.000000 12 N -0.000040 0.000000 0.000000 0.000000 13 O 0.000010 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 H 0.000015 0.000000 0.000000 0.000000 16 N 0.000877 -0.000101 0.003827 -0.000635 17 O -0.006503 0.000067 -0.001543 -0.000231 18 O -0.000050 -0.000073 -0.000064 0.000005 19 O 8.148313 0.003606 -0.004384 -0.009042 20 H 0.003606 0.499824 -0.020979 -0.022729 21 H -0.004384 -0.020979 0.485163 -0.030101 22 H -0.009042 -0.022729 -0.030101 0.499801 Mulliken charges: 1 1 C -0.266310 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550007 6 C -0.449135 7 C 0.288508 8 C -0.217259 9 C -0.379174 10 H 0.168400 11 H 0.187440 12 N -0.009315 13 O -0.117494 14 O -0.115019 15 H 0.217708 16 N 0.036878 17 O -0.113287 18 O -0.100721 19 O -0.380131 20 H 0.168526 21 H 0.185001 22 H 0.177782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264998 2 O -0.202171 3 C 0.291788 4 C 1.177992 5 C -0.550007 6 C -0.231426 7 C 0.288508 8 C -0.029819 9 C -0.210774 12 N -0.009315 13 O -0.117494 14 O -0.115019 16 N 0.036878 17 O -0.113287 18 O -0.100721 19 O -0.380131 APT charges: 1 1 C 0.469941 2 O -0.917253 3 C 1.319180 4 C -0.032494 5 C -0.004139 6 C -0.060241 7 C -0.047414 8 C 0.014083 9 C -0.116467 10 H 0.085879 11 H 0.127961 12 N 1.272540 13 O -0.701377 14 O -0.690245 15 H 0.156558 16 N 1.186984 17 O -0.677528 18 O -0.656209 19 O -0.758818 20 H 0.020183 21 H 0.004441 22 H 0.004434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498999 2 O -0.917253 3 C 1.319180 4 C -0.032494 5 C -0.004139 6 C 0.096317 7 C -0.047414 8 C 0.142044 9 C -0.030588 12 N 1.272540 13 O -0.701377 14 O -0.690245 16 N 1.186984 17 O -0.677528 18 O -0.656209 19 O -0.758818 Electronic spatial extent (au): = 3826.6997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1456 Y= -2.6219 Z= -1.4685 Tot= 3.6925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.0887 YY= -94.7317 ZZ= -91.8067 XY= 0.6381 XZ= -8.5680 YZ= 3.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5463 YY= 0.8107 ZZ= 3.7357 XY= 0.6381 XZ= -8.5680 YZ= 3.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 154.2802 YYY= -22.4832 ZZZ= -3.0183 XYY= -15.8409 XXY= 3.9226 XXZ= -22.3410 XZZ= -4.5911 YZZ= 8.0133 YYZ= -3.8044 XYZ= 5.9046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3653.7651 YYYY= -1068.7944 ZZZZ= -210.1840 XXXY= -3.0762 XXXZ= -115.2552 YYYX= 1.7927 YYYZ= 16.4405 ZZZX= -3.2412 ZZZY= 1.1660 XXYY= -810.7804 XXZZ= -595.5598 YYZZ= -218.9194 XXYZ= 17.6153 YYXZ= -23.3328 ZZXY= 6.7232 N-N= 1.101150803561D+03 E-N=-4.237335377663D+03 KE= 8.662936934334D+02 Exact polarizability: 174.465 1.438 136.886 5.237 -6.320 79.203 Approx polarizability: 193.711 -2.634 197.501 14.876 -14.282 114.395 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 --- -9.5288 -5.1889 -0.0006 0.0002 0.0006 2.1446 Low frequencies --- 33.6388 50.3368 62.7219 Diagonal vibrational polarizability: 31.2957148 31.1863200 38.2782181 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 -- 33.5303 50.3122 62.6924 Red. masses -- 9.1680 14.1568 6.0887 Frc consts -- 0.0061 0.0211 0.0141 IR Inten -- 0.9648 0.0547 1.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.16 -0.05 0.03 -0.14 -0.13 0.02 -0.27 2 8 0.02 0.22 0.14 -0.05 0.04 -0.04 -0.13 0.05 -0.03 3 6 -0.01 -0.04 -0.06 0.00 0.00 -0.04 0.00 0.00 0.03 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.03 0.00 -0.01 0.17 5 6 0.01 -0.03 -0.05 0.00 0.00 0.05 0.01 0.00 0.10 6 6 0.01 -0.01 -0.04 0.01 0.00 0.00 0.01 0.00 0.05 7 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.07 8 6 -0.03 -0.01 0.04 0.00 0.00 0.05 0.00 0.00 0.20 9 6 -0.03 -0.03 0.02 0.00 0.00 0.04 0.00 0.00 0.26 10 1 -0.03 -0.03 0.03 0.00 0.00 0.03 -0.01 0.00 0.32 11 1 -0.04 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.22 12 7 -0.01 0.02 0.05 0.01 0.00 -0.07 0.02 0.00 -0.10 13 8 -0.02 0.03 0.12 -0.02 0.00 0.51 0.03 0.00 -0.29 14 8 0.01 0.02 0.01 0.05 0.00 -0.70 0.02 0.00 -0.06 15 1 0.03 -0.01 -0.07 0.01 0.00 -0.03 0.02 0.00 -0.03 16 7 0.02 -0.05 -0.06 0.00 -0.01 0.13 0.02 -0.01 0.05 17 8 -0.17 0.03 0.23 0.01 -0.06 0.10 -0.01 0.02 0.10 18 8 0.21 -0.14 -0.34 -0.01 0.04 0.22 0.06 -0.04 -0.03 19 8 -0.03 -0.24 -0.24 0.04 -0.04 -0.10 0.10 -0.03 -0.07 20 1 0.04 0.42 0.29 -0.10 0.05 -0.14 -0.26 0.05 -0.30 21 1 -0.02 0.06 0.26 0.02 -0.01 -0.15 0.03 -0.04 -0.32 22 1 0.04 0.27 -0.04 -0.07 0.03 -0.20 -0.18 0.01 -0.37 4 5 6 A A A Frequencies -- 84.3607 104.0494 150.4393 Red. masses -- 4.4375 6.1198 5.9278 Frc consts -- 0.0186 0.0390 0.0790 IR Inten -- 1.2283 4.5028 1.1920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.28 0.02 -0.03 -0.23 -0.19 -0.02 0.00 -0.01 2 8 -0.10 -0.07 -0.10 -0.01 0.01 -0.01 -0.02 0.00 0.04 3 6 -0.01 0.00 0.01 0.00 0.09 0.06 0.00 -0.02 0.03 4 6 -0.03 -0.08 -0.01 0.00 0.04 -0.02 0.00 -0.02 0.07 5 6 0.00 -0.07 0.00 -0.02 0.03 0.01 -0.01 -0.02 0.26 6 6 0.01 -0.03 0.01 -0.02 0.02 -0.02 -0.02 -0.02 0.37 7 6 -0.01 -0.01 -0.01 0.00 0.01 -0.07 -0.01 -0.01 0.13 8 6 -0.04 -0.02 -0.04 0.03 0.01 -0.16 0.01 -0.02 -0.18 9 6 -0.04 -0.06 -0.04 0.03 0.03 -0.14 0.00 -0.02 -0.17 10 1 -0.07 -0.07 -0.07 0.04 0.03 -0.20 0.01 -0.02 -0.39 11 1 -0.06 0.00 -0.06 0.04 0.01 -0.23 0.02 -0.02 -0.43 12 7 -0.01 0.03 0.00 -0.01 -0.03 0.02 0.01 0.02 0.00 13 8 -0.04 0.06 0.01 0.01 -0.05 0.09 -0.01 0.03 -0.03 14 8 0.03 0.05 0.00 -0.04 -0.04 0.05 0.03 0.02 -0.11 15 1 0.04 -0.02 0.02 -0.03 0.02 0.02 -0.02 -0.02 0.49 16 7 0.05 -0.10 0.00 0.00 0.00 0.06 0.00 0.01 0.01 17 8 0.04 -0.14 0.01 -0.15 0.00 0.27 0.09 0.16 -0.10 18 8 0.11 -0.10 -0.02 0.18 -0.04 -0.14 -0.08 -0.12 -0.18 19 8 0.08 0.19 0.14 0.02 0.18 0.14 0.01 -0.03 0.01 20 1 -0.16 0.16 -0.10 -0.04 -0.29 -0.24 -0.04 0.05 0.02 21 1 -0.24 0.61 -0.05 0.18 -0.31 -0.25 0.00 -0.05 0.01 22 1 0.20 0.32 0.30 -0.23 -0.28 -0.24 -0.03 0.01 -0.08 7 8 9 A A A Frequencies -- 163.9847 175.1050 196.9181 Red. masses -- 8.3300 1.1348 7.4760 Frc consts -- 0.1320 0.0205 0.1708 IR Inten -- 5.9388 0.4692 4.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.11 0.01 0.00 -0.02 0.19 -0.11 0.09 2 8 -0.01 0.04 0.08 0.01 0.00 0.01 0.18 -0.02 -0.17 3 6 0.06 -0.04 0.09 0.01 -0.01 0.00 0.05 0.06 -0.19 4 6 0.04 -0.12 0.04 0.01 0.00 0.00 0.02 -0.02 -0.20 5 6 0.03 -0.12 -0.06 0.00 0.00 0.00 -0.03 -0.04 -0.04 6 6 0.06 -0.14 -0.16 0.00 0.00 0.00 -0.04 -0.06 0.17 7 6 0.04 -0.10 -0.13 0.01 0.00 -0.01 -0.05 -0.05 0.25 8 6 0.02 -0.11 -0.08 0.01 0.00 -0.01 -0.02 -0.04 0.25 9 6 0.03 -0.11 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 10 1 0.02 -0.12 0.05 0.01 0.00 0.00 0.01 -0.02 -0.05 11 1 0.01 -0.11 -0.07 0.01 -0.01 -0.01 0.00 -0.06 0.36 12 7 0.07 0.10 0.00 0.01 0.00 0.00 -0.02 0.04 0.03 13 8 -0.10 0.22 0.06 0.00 0.01 0.00 -0.09 0.09 -0.12 14 8 0.26 0.17 0.09 0.02 0.01 0.00 0.07 0.07 -0.10 15 1 0.06 -0.14 -0.20 0.00 -0.01 0.00 -0.05 -0.06 0.22 16 7 -0.13 -0.02 -0.01 -0.02 0.01 0.01 -0.09 -0.03 0.01 17 8 -0.15 0.13 0.04 -0.03 0.04 0.03 -0.16 -0.03 0.12 18 8 -0.30 -0.06 0.02 -0.03 0.00 -0.01 -0.06 -0.04 -0.02 19 8 0.15 0.01 0.07 -0.01 -0.05 -0.02 0.02 0.18 -0.04 20 1 -0.10 0.24 0.01 -0.04 -0.47 -0.35 0.38 -0.17 0.13 21 1 0.11 -0.27 -0.05 0.06 0.52 -0.26 0.04 -0.10 0.15 22 1 -0.06 0.03 -0.45 0.01 -0.06 0.55 0.14 -0.13 0.19 10 11 12 A A A Frequencies -- 249.5840 279.4516 314.6412 Red. masses -- 7.3429 9.3793 4.9378 Frc consts -- 0.2695 0.4316 0.2880 IR Inten -- 0.9942 0.6989 10.9477 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.06 -0.22 -0.06 0.07 -0.05 -0.14 0.21 2 8 0.10 0.37 0.24 -0.18 0.15 0.03 -0.06 0.02 -0.15 3 6 0.05 0.15 0.07 -0.21 0.12 -0.04 -0.01 0.08 -0.07 4 6 -0.01 -0.02 -0.01 -0.11 0.05 -0.10 -0.01 0.05 0.17 5 6 -0.05 -0.05 -0.01 -0.03 0.06 -0.06 -0.05 0.03 0.14 6 6 -0.06 -0.04 0.00 -0.01 -0.05 0.04 -0.04 -0.03 -0.03 7 6 -0.07 -0.04 0.01 0.12 -0.14 0.09 -0.01 -0.06 -0.17 8 6 -0.03 -0.03 0.01 0.07 -0.15 0.05 0.03 -0.05 -0.10 9 6 -0.01 -0.02 0.00 0.06 -0.06 -0.05 0.03 0.01 0.14 10 1 -0.02 -0.03 0.00 0.20 0.00 -0.04 0.07 0.03 0.20 11 1 -0.01 -0.05 0.02 0.05 -0.14 0.07 0.06 -0.07 -0.17 12 7 -0.09 0.01 0.00 0.21 -0.06 0.03 -0.02 -0.02 -0.05 13 8 -0.15 0.04 -0.02 0.12 0.01 -0.02 -0.10 0.03 0.05 14 8 -0.05 0.02 -0.01 0.37 -0.01 0.00 0.04 0.00 0.05 15 1 -0.04 -0.03 0.00 -0.15 -0.10 0.07 -0.09 -0.05 -0.06 16 7 0.03 -0.12 -0.05 0.02 0.02 -0.04 0.00 0.01 0.05 17 8 0.12 -0.23 -0.19 0.02 -0.06 -0.05 0.05 0.01 -0.01 18 8 0.05 -0.07 0.04 0.07 0.07 0.02 0.04 -0.02 -0.03 19 8 0.07 0.08 -0.01 -0.33 0.08 0.00 0.15 0.09 -0.18 20 1 0.05 -0.34 -0.26 -0.09 -0.15 0.06 0.25 -0.25 0.27 21 1 0.42 -0.03 -0.23 -0.18 -0.10 0.07 -0.28 -0.12 0.30 22 1 -0.30 -0.18 0.07 -0.39 -0.11 0.12 -0.16 -0.18 0.39 13 14 15 A A A Frequencies -- 331.0863 368.5816 393.4843 Red. masses -- 6.8045 9.2205 9.3009 Frc consts -- 0.4395 0.7380 0.8485 IR Inten -- 1.2332 3.2714 6.6534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.12 0.10 0.05 -0.04 0.18 0.07 -0.13 2 8 -0.08 0.14 0.01 0.07 -0.06 -0.04 0.15 0.03 -0.07 3 6 -0.05 0.01 -0.06 0.03 0.07 0.03 -0.05 0.10 -0.12 4 6 -0.04 -0.13 -0.07 0.01 0.13 0.14 -0.03 0.02 -0.07 5 6 0.08 -0.10 -0.03 -0.15 0.04 0.05 0.00 -0.03 0.23 6 6 0.12 0.09 -0.05 -0.10 0.14 0.12 0.01 -0.02 -0.08 7 6 0.06 0.17 0.02 0.05 0.10 -0.07 0.02 -0.01 -0.28 8 6 -0.07 0.12 0.05 0.11 0.13 -0.13 -0.01 -0.02 0.07 9 6 -0.11 -0.07 -0.05 0.08 0.11 0.17 -0.02 -0.01 0.13 10 1 -0.23 -0.12 -0.08 0.08 0.12 0.28 0.00 0.00 0.29 11 1 -0.19 0.22 0.10 0.12 0.12 -0.30 -0.02 -0.02 0.27 12 7 0.09 0.08 0.01 0.13 0.06 -0.02 0.00 0.00 -0.10 13 8 0.30 -0.07 0.01 0.23 -0.01 0.04 -0.02 0.00 0.06 14 8 -0.12 0.00 -0.01 0.08 0.04 0.02 -0.02 0.00 0.06 15 1 0.24 0.14 -0.07 -0.09 0.14 0.23 0.00 -0.02 -0.10 16 7 0.02 -0.11 0.01 -0.21 -0.14 -0.05 0.07 -0.09 0.18 17 8 0.02 0.05 0.03 -0.22 -0.36 -0.08 0.20 0.15 0.05 18 8 -0.18 -0.17 0.02 -0.12 -0.11 -0.06 -0.09 -0.26 -0.03 19 8 0.09 0.11 -0.05 -0.07 -0.05 -0.02 -0.38 0.06 0.05 20 1 0.08 -0.25 0.10 0.03 0.11 -0.03 0.10 0.13 -0.12 21 1 -0.11 -0.13 0.13 0.07 0.06 -0.04 0.22 0.06 -0.14 22 1 -0.31 -0.18 0.23 0.20 0.08 -0.09 0.21 0.09 -0.20 16 17 18 A A A Frequencies -- 428.1425 498.4562 538.8912 Red. masses -- 3.6282 7.2631 8.5597 Frc consts -- 0.3919 1.0632 1.4646 IR Inten -- 1.9780 5.5201 3.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.16 -0.01 0.04 0.04 0.01 -0.01 2 8 0.02 0.04 0.01 -0.11 0.01 -0.04 0.02 0.02 -0.05 3 6 -0.01 -0.03 -0.05 0.00 0.06 0.03 -0.01 0.06 -0.02 4 6 -0.02 -0.08 -0.09 0.17 0.08 -0.02 0.00 -0.03 0.14 5 6 0.06 -0.04 -0.16 0.14 -0.02 -0.19 0.00 -0.05 0.10 6 6 0.04 -0.03 0.22 0.11 -0.01 0.03 0.00 -0.24 -0.06 7 6 0.01 0.00 -0.10 0.07 0.01 0.09 0.01 -0.17 0.07 8 6 -0.05 -0.03 -0.15 0.30 0.05 -0.05 0.03 -0.28 -0.03 9 6 -0.07 -0.07 0.24 0.30 0.06 0.05 0.07 -0.14 0.01 10 1 -0.11 -0.07 0.57 0.36 0.08 0.15 0.20 -0.09 -0.13 11 1 -0.08 0.00 -0.28 0.39 -0.03 -0.12 0.13 -0.35 -0.17 12 7 0.00 0.01 -0.03 -0.11 0.03 0.04 0.01 0.25 0.03 13 8 0.01 -0.01 0.02 -0.17 0.08 -0.03 0.28 0.10 0.01 14 8 -0.03 0.00 0.01 -0.18 0.01 -0.03 -0.34 0.16 -0.03 15 1 0.03 -0.02 0.58 0.15 0.02 0.16 -0.12 -0.29 -0.29 16 7 0.05 0.03 -0.07 0.07 -0.11 -0.04 -0.04 0.06 -0.01 17 8 -0.02 0.04 0.02 0.02 -0.02 0.07 -0.04 -0.01 -0.04 18 8 0.03 0.08 0.03 -0.12 -0.15 0.02 0.09 0.12 0.00 19 8 -0.02 0.03 0.02 -0.12 -0.03 0.02 -0.10 0.02 -0.01 20 1 0.01 -0.01 -0.03 -0.04 -0.03 0.08 0.07 0.01 0.00 21 1 0.06 -0.01 -0.03 -0.23 -0.03 0.08 0.02 0.00 0.00 22 1 -0.02 -0.01 -0.02 -0.19 -0.02 0.08 0.04 0.00 -0.01 19 20 21 A A A Frequencies -- 556.2624 628.9318 684.9003 Red. masses -- 4.4473 6.2577 7.1035 Frc consts -- 0.8108 1.4584 1.9633 IR Inten -- 2.5415 14.6750 3.9781 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 2 8 0.06 0.01 -0.06 0.00 0.08 -0.05 -0.01 0.06 -0.06 3 6 -0.02 0.07 -0.02 -0.01 -0.04 -0.10 0.04 0.02 -0.01 4 6 -0.05 -0.03 0.21 0.06 -0.20 0.14 0.13 0.11 0.15 5 6 0.02 -0.02 -0.07 0.09 -0.12 0.22 0.24 0.02 0.00 6 6 0.03 0.03 -0.15 0.19 0.07 0.03 0.23 -0.28 0.07 7 6 -0.02 0.03 0.27 0.10 0.11 -0.06 -0.08 -0.06 -0.06 8 6 -0.06 0.02 -0.19 0.08 0.13 0.07 -0.22 -0.01 0.05 9 6 -0.09 -0.03 0.11 0.06 -0.20 -0.02 -0.16 0.36 -0.06 10 1 -0.12 -0.05 -0.07 -0.09 -0.27 -0.36 -0.18 0.35 -0.30 11 1 -0.09 0.06 -0.67 -0.08 0.26 -0.02 -0.02 -0.17 0.06 12 7 -0.01 -0.05 0.13 -0.02 -0.06 -0.08 -0.01 -0.01 -0.06 13 8 -0.04 -0.03 -0.05 -0.14 0.01 0.02 0.02 -0.06 0.02 14 8 0.07 -0.03 -0.04 -0.01 -0.07 0.03 0.04 0.00 0.02 15 1 0.08 0.05 -0.42 0.44 0.16 -0.19 0.29 -0.26 0.08 16 7 0.07 -0.04 -0.05 -0.08 0.06 -0.09 0.05 0.01 -0.09 17 8 0.02 0.05 0.04 -0.15 -0.07 -0.06 -0.05 -0.12 0.04 18 8 -0.02 -0.03 0.04 0.04 0.17 -0.01 -0.08 0.01 -0.02 19 8 -0.09 0.03 -0.03 -0.13 0.03 0.04 -0.07 0.00 0.03 20 1 0.11 0.02 -0.02 0.10 -0.03 0.01 0.09 -0.03 0.03 21 1 0.08 0.01 -0.02 0.00 -0.03 0.01 -0.06 -0.02 0.03 22 1 0.11 0.01 -0.03 -0.07 -0.02 0.02 -0.08 -0.02 0.04 22 23 24 A A A Frequencies -- 705.0689 763.1180 775.6036 Red. masses -- 6.2849 9.1131 4.4168 Frc consts -- 1.8408 3.1268 1.5654 IR Inten -- 1.6764 22.8093 53.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.01 0.06 0.00 0.00 0.02 0.00 0.00 2 8 0.02 -0.07 -0.04 0.03 -0.08 0.15 0.00 -0.02 -0.04 3 6 -0.02 0.23 0.18 -0.17 -0.09 -0.07 0.01 0.15 0.12 4 6 -0.10 0.00 0.28 -0.19 0.11 -0.05 -0.01 -0.03 0.04 5 6 -0.03 -0.01 -0.20 0.13 0.27 0.09 0.06 0.00 -0.01 6 6 -0.06 0.08 0.14 0.15 0.15 0.00 0.11 -0.01 -0.03 7 6 0.04 0.00 -0.13 0.29 -0.04 0.05 0.06 0.02 -0.14 8 6 -0.02 -0.05 0.16 -0.06 -0.22 -0.01 -0.05 -0.01 -0.05 9 6 0.00 -0.13 -0.16 -0.06 -0.03 0.01 -0.04 -0.05 -0.06 10 1 0.04 -0.12 -0.47 0.25 0.09 0.03 -0.06 -0.05 0.39 11 1 -0.11 0.02 0.27 -0.23 -0.08 -0.11 -0.17 0.06 0.55 12 7 0.02 0.00 -0.12 0.12 -0.02 -0.04 0.00 -0.01 0.34 13 8 -0.01 0.02 0.03 -0.11 0.16 0.01 -0.03 0.02 -0.10 14 8 -0.02 -0.01 0.03 -0.14 -0.14 0.01 -0.01 -0.04 -0.10 15 1 -0.14 0.06 0.40 -0.14 0.03 -0.19 0.12 0.00 0.47 16 7 0.14 -0.08 -0.19 0.12 0.10 -0.04 -0.08 0.06 0.12 17 8 -0.01 0.07 0.07 0.01 -0.20 0.09 0.01 -0.04 -0.04 18 8 -0.02 -0.01 0.08 -0.20 0.00 -0.09 0.00 0.01 -0.06 19 8 -0.02 -0.02 -0.10 0.09 0.10 -0.07 -0.02 -0.02 -0.04 20 1 0.03 0.05 0.00 -0.23 0.06 -0.08 0.04 0.01 0.02 21 1 0.04 0.04 -0.01 0.20 0.06 -0.09 -0.02 0.01 0.01 22 1 0.18 0.02 -0.02 0.18 0.04 -0.09 0.05 0.01 0.01 25 26 27 A A A Frequencies -- 807.9035 815.5591 853.8302 Red. masses -- 8.8535 4.2572 5.2168 Frc consts -- 3.4048 1.6683 2.2408 IR Inten -- 7.0435 2.4426 42.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.03 0.03 2 8 0.01 0.08 0.05 0.00 -0.06 0.01 0.03 -0.18 0.23 3 6 -0.07 -0.35 -0.30 0.02 0.16 0.13 -0.21 0.06 -0.06 4 6 -0.02 0.03 0.20 0.01 0.01 -0.19 -0.03 -0.01 0.02 5 6 -0.08 0.04 0.08 -0.01 -0.05 0.26 0.06 -0.05 -0.02 6 6 -0.14 0.04 0.00 0.01 -0.02 0.02 0.09 -0.12 0.00 7 6 -0.04 -0.03 -0.24 -0.03 0.01 0.01 -0.08 0.02 -0.03 8 6 0.08 0.00 0.02 0.00 0.01 -0.08 0.09 0.10 0.03 9 6 0.06 0.07 -0.03 -0.01 0.01 -0.01 0.06 0.01 0.03 10 1 0.11 0.08 -0.21 -0.02 0.03 0.58 0.05 0.00 -0.22 11 1 0.19 -0.10 0.34 0.00 -0.01 0.29 0.19 0.03 -0.12 12 7 -0.05 0.02 0.34 -0.02 0.00 0.04 -0.12 0.02 0.02 13 8 0.04 -0.03 -0.10 0.01 -0.03 -0.01 0.02 -0.12 0.00 14 8 0.02 0.05 -0.10 0.02 0.02 -0.01 0.05 0.10 0.00 15 1 -0.27 0.00 0.19 0.10 0.00 -0.53 0.29 -0.05 0.11 16 7 0.17 -0.09 -0.25 0.13 -0.07 -0.25 -0.05 0.00 0.04 17 8 -0.03 0.04 0.07 -0.07 0.02 0.05 -0.01 0.01 -0.03 18 8 -0.04 0.01 0.08 -0.02 0.04 0.07 0.03 0.00 0.00 19 8 0.01 0.07 0.09 0.01 -0.02 -0.06 0.01 0.17 -0.19 20 1 0.01 -0.04 -0.04 -0.08 0.03 0.01 -0.52 0.12 -0.10 21 1 0.10 -0.02 -0.02 -0.04 0.02 0.00 0.23 0.11 -0.13 22 1 -0.07 -0.02 -0.02 0.04 0.01 -0.01 0.29 0.07 -0.15 28 29 30 A A A Frequencies -- 876.7714 890.4131 954.7485 Red. masses -- 11.3597 1.7777 1.8809 Frc consts -- 5.1450 0.8304 1.0102 IR Inten -- 22.0284 11.8132 18.1308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 2 8 0.01 -0.06 0.09 -0.01 0.01 0.01 0.00 0.01 -0.01 3 6 -0.04 0.00 -0.05 -0.04 -0.06 -0.06 0.00 -0.01 0.00 4 6 0.03 0.06 -0.01 -0.01 0.00 0.11 -0.01 0.02 -0.01 5 6 -0.05 -0.12 0.01 0.01 0.00 -0.04 0.02 0.03 0.09 6 6 0.05 -0.06 0.00 0.01 0.00 0.03 0.05 0.05 -0.17 7 6 0.13 -0.02 -0.03 0.00 0.00 0.08 0.04 0.00 0.08 8 6 -0.04 0.02 0.03 0.02 0.01 -0.09 -0.02 -0.06 -0.01 9 6 -0.07 0.25 0.03 0.01 0.01 -0.12 0.00 0.00 0.00 10 1 -0.04 0.26 -0.26 0.02 0.04 0.72 0.10 0.04 0.04 11 1 -0.01 0.00 -0.20 -0.01 0.00 0.63 -0.04 -0.05 0.04 12 7 0.28 -0.04 0.06 0.00 0.00 -0.08 -0.05 0.01 -0.05 13 8 -0.05 0.30 -0.01 0.00 0.00 0.02 -0.01 -0.05 0.01 14 8 -0.13 -0.28 -0.02 0.00 0.00 0.02 0.01 0.05 0.01 15 1 0.08 -0.05 0.03 0.05 0.01 -0.14 -0.01 0.05 0.95 16 7 -0.19 -0.27 -0.05 -0.03 -0.01 0.02 -0.01 -0.05 -0.04 17 8 -0.15 0.25 -0.17 -0.01 0.02 -0.02 -0.04 0.03 -0.02 18 8 0.26 -0.10 0.20 0.02 -0.01 0.01 0.03 -0.01 0.03 19 8 0.00 0.06 -0.06 0.00 0.03 0.00 0.01 -0.01 0.01 20 1 -0.21 0.04 -0.03 0.00 0.00 -0.01 0.03 -0.01 0.00 21 1 0.05 0.04 -0.04 0.05 0.00 -0.01 0.00 -0.01 0.01 22 1 0.07 0.02 -0.05 0.03 0.00 -0.01 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 959.6322 1011.2530 1025.4695 Red. masses -- 4.0123 1.4546 5.5955 Frc consts -- 2.1770 0.8764 3.4669 IR Inten -- 15.8742 2.3559 10.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.05 0.00 0.00 0.37 -0.01 -0.03 2 8 0.01 -0.02 0.03 0.03 -0.01 0.01 -0.27 0.08 -0.08 3 6 0.00 0.02 -0.01 0.03 0.01 -0.01 -0.20 -0.06 0.14 4 6 0.04 -0.06 0.02 0.02 0.00 -0.01 -0.16 0.02 -0.10 5 6 -0.06 -0.08 0.04 0.00 0.00 -0.01 0.02 0.04 0.01 6 6 -0.10 -0.15 -0.13 0.00 0.03 0.01 0.06 -0.13 0.01 7 6 -0.13 0.00 0.06 0.01 0.00 0.03 -0.01 -0.01 0.01 8 6 0.07 0.18 -0.04 -0.01 -0.03 -0.13 0.11 0.11 -0.05 9 6 0.00 -0.01 0.00 -0.01 0.00 0.11 0.01 0.02 0.08 10 1 -0.30 -0.13 0.02 -0.01 -0.03 -0.63 0.03 0.02 -0.42 11 1 0.11 0.15 0.22 -0.04 -0.04 0.74 0.17 0.07 0.30 12 7 0.14 -0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 13 8 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 14 8 -0.03 -0.13 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.26 -0.20 0.67 0.00 0.03 -0.07 0.03 -0.15 -0.05 16 7 0.10 0.09 -0.03 -0.01 0.00 0.01 -0.01 -0.01 0.00 17 8 0.07 -0.06 0.08 0.00 0.00 0.00 -0.02 0.01 -0.02 18 8 -0.08 0.07 -0.06 0.00 0.00 0.00 0.01 -0.01 0.01 19 8 -0.02 0.02 -0.03 -0.01 0.00 0.00 0.07 -0.05 0.03 20 1 -0.10 0.02 -0.01 -0.06 0.00 0.00 0.45 -0.04 -0.01 21 1 0.01 0.02 -0.02 -0.03 0.00 0.00 0.21 -0.04 0.04 22 1 0.02 0.01 -0.02 -0.03 0.01 0.00 0.18 -0.06 0.03 34 35 36 A A A Frequencies -- 1093.9690 1148.6210 1169.7303 Red. masses -- 2.1466 2.1106 1.6671 Frc consts -- 1.5136 1.6406 1.3439 IR Inten -- 66.7007 6.1042 25.4881 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.06 0.03 -0.02 -0.07 0.04 -0.03 2 8 -0.07 0.00 0.01 0.08 0.01 -0.02 0.10 0.00 -0.02 3 6 -0.02 0.01 0.00 -0.01 -0.03 0.01 -0.04 -0.01 0.03 4 6 0.06 -0.05 0.00 -0.11 0.07 0.00 -0.11 0.00 0.00 5 6 -0.06 -0.14 -0.01 -0.02 0.07 0.00 0.04 0.05 0.00 6 6 -0.02 0.13 -0.01 0.05 -0.08 0.00 0.03 0.01 0.00 7 6 -0.09 0.01 -0.01 -0.16 0.02 -0.01 -0.04 0.01 0.00 8 6 -0.04 -0.12 0.00 -0.04 0.02 -0.01 0.10 0.00 0.01 9 6 0.02 0.08 0.00 0.09 -0.09 0.01 -0.08 -0.01 -0.01 10 1 0.15 0.14 0.00 0.56 0.10 -0.03 -0.39 -0.13 0.02 11 1 0.30 -0.41 0.00 -0.29 0.21 0.01 0.68 -0.46 0.01 12 7 0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 13 8 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 0.00 14 8 0.00 -0.03 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 15 1 0.65 0.41 0.08 0.62 0.15 0.05 0.15 0.06 0.02 16 7 0.02 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 17 8 0.03 -0.02 0.03 0.00 0.01 0.00 -0.02 0.00 -0.01 18 8 -0.03 0.04 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.01 19 8 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.02 -0.01 0.01 20 1 -0.03 0.01 -0.01 0.14 -0.03 0.02 0.20 -0.05 0.02 21 1 0.07 0.01 -0.01 -0.08 -0.05 0.02 -0.07 -0.07 0.02 22 1 0.07 -0.01 -0.02 -0.11 0.00 0.05 -0.14 0.00 0.06 37 38 39 A A A Frequencies -- 1189.5108 1202.1527 1236.8482 Red. masses -- 1.2961 3.8779 1.8391 Frc consts -- 1.0805 3.3019 1.6577 IR Inten -- 2.7746 41.5182 18.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.08 -0.07 0.05 -0.10 0.04 0.08 -0.12 2 8 0.00 0.05 0.04 0.11 -0.01 0.01 -0.04 -0.08 0.11 3 6 0.00 0.00 -0.01 -0.08 -0.03 0.05 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 -0.13 -0.03 0.00 0.09 -0.01 0.00 5 6 0.01 0.02 0.00 -0.18 -0.22 -0.02 0.06 0.02 0.01 6 6 0.00 0.00 0.00 0.02 -0.06 0.00 -0.02 0.04 0.00 7 6 -0.02 0.00 0.00 0.24 -0.06 0.02 -0.05 0.02 0.00 8 6 0.00 0.00 0.00 0.06 0.04 0.00 -0.04 -0.02 0.00 9 6 0.00 -0.01 0.00 -0.04 0.16 0.00 0.03 -0.02 0.00 10 1 -0.03 -0.03 0.00 0.25 0.30 -0.02 0.00 -0.04 0.01 11 1 0.04 -0.03 0.00 -0.21 0.28 0.01 -0.04 -0.03 0.00 12 7 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 14 8 0.00 0.00 0.00 -0.02 0.06 0.00 0.01 -0.01 0.00 15 1 0.01 0.01 0.00 0.18 -0.01 0.03 -0.22 -0.04 -0.02 16 7 0.00 0.00 0.00 0.02 0.03 0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.05 -0.01 0.04 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.02 0.05 -0.03 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 0.04 -0.04 20 1 0.03 0.26 0.19 0.50 -0.03 0.08 0.67 -0.07 0.04 21 1 -0.61 0.22 0.03 -0.32 -0.11 0.09 -0.32 -0.25 0.18 22 1 0.64 0.04 0.17 -0.12 0.00 0.21 -0.34 -0.06 0.32 40 41 42 A A A Frequencies -- 1279.0703 1343.9510 1357.0009 Red. masses -- 1.4788 4.5232 7.3231 Frc consts -- 1.4254 4.8135 7.9452 IR Inten -- 48.7198 331.8563 108.2008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.08 0.00 0.00 0.07 0.00 -0.01 2 8 0.04 0.02 -0.03 -0.11 -0.05 0.08 -0.09 -0.06 0.08 3 6 -0.04 0.00 0.04 0.27 0.07 -0.15 0.29 0.11 -0.13 4 6 -0.04 -0.11 0.00 -0.15 0.15 0.01 -0.20 -0.27 0.01 5 6 0.06 -0.05 0.01 0.05 -0.11 -0.01 -0.24 0.21 -0.02 6 6 0.03 0.04 0.00 -0.05 -0.10 0.00 0.25 0.04 0.02 7 6 -0.05 0.06 0.00 0.05 0.20 0.00 0.01 -0.25 0.01 8 6 -0.05 0.03 0.00 0.11 -0.03 0.01 -0.14 0.19 -0.01 9 6 0.02 0.03 0.00 -0.20 -0.09 -0.01 0.15 0.09 0.00 10 1 0.64 0.29 0.00 0.58 0.24 -0.02 -0.03 0.01 0.03 11 1 0.23 -0.20 0.02 0.28 -0.15 0.02 0.40 -0.24 0.03 12 7 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 13 8 0.01 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.00 14 8 0.01 -0.02 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 15 1 -0.57 -0.19 -0.05 0.02 -0.09 0.02 0.02 -0.06 -0.03 16 7 -0.01 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 17 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.03 0.01 0.02 18 8 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 0.01 19 8 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.04 -0.01 0.01 20 1 -0.02 0.00 0.01 -0.22 0.07 -0.06 -0.23 0.09 -0.05 21 1 0.04 0.03 -0.03 -0.20 -0.02 0.11 -0.23 -0.02 0.12 22 1 0.06 0.02 -0.04 -0.24 -0.08 0.08 -0.25 -0.09 0.10 43 44 45 A A A Frequencies -- 1454.6675 1460.6859 1475.3754 Red. masses -- 4.0845 14.0106 12.0362 Frc consts -- 5.0923 17.6124 15.4363 IR Inten -- 23.6083 323.6693 114.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.01 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.04 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.02 4 6 -0.07 -0.19 0.00 0.03 0.00 0.00 0.02 0.07 0.00 5 6 0.22 0.06 0.02 -0.03 -0.03 0.00 -0.16 -0.12 -0.02 6 6 -0.16 0.09 -0.01 0.00 -0.01 0.00 0.05 -0.04 0.00 7 6 -0.08 -0.20 0.00 -0.11 0.04 -0.01 0.10 0.06 0.01 8 6 0.21 -0.01 0.01 -0.01 0.01 0.00 -0.08 0.02 0.00 9 6 -0.14 0.11 -0.01 0.00 -0.02 0.00 0.03 -0.03 0.00 10 1 0.21 0.29 0.00 0.12 0.03 0.00 0.02 -0.05 0.01 11 1 -0.37 0.49 -0.02 0.03 -0.02 0.00 0.18 -0.19 0.01 12 7 -0.01 -0.02 0.00 0.66 -0.08 0.04 -0.22 0.03 -0.01 13 8 0.03 0.03 0.00 -0.30 -0.31 -0.02 0.09 0.09 0.01 14 8 -0.01 0.02 0.00 -0.20 0.37 -0.01 0.07 -0.12 0.00 15 1 0.24 0.28 0.02 -0.02 -0.02 0.02 -0.04 -0.08 0.03 16 7 0.04 0.05 0.03 0.14 0.20 0.03 0.35 0.49 0.07 17 8 -0.07 0.00 -0.05 -0.13 -0.01 -0.08 -0.31 -0.02 -0.20 18 8 0.01 -0.05 0.02 0.03 -0.15 0.06 0.06 -0.34 0.15 19 8 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 20 1 -0.17 0.09 -0.02 0.12 -0.06 0.02 -0.22 0.06 -0.06 21 1 -0.12 0.01 0.05 0.09 -0.02 -0.04 -0.11 -0.09 0.09 22 1 -0.15 -0.06 0.07 0.12 0.04 -0.03 -0.10 -0.04 0.12 46 47 48 A A A Frequencies -- 1486.3850 1497.5143 1504.7168 Red. masses -- 1.2828 1.0438 1.0472 Frc consts -- 1.6699 1.3791 1.3970 IR Inten -- 27.7194 11.4032 15.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.02 -0.02 -0.03 -0.04 0.01 -0.04 0.03 2 8 0.05 0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.01 3 6 -0.07 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 -0.56 0.26 -0.10 0.04 0.56 0.40 0.32 0.04 0.20 21 1 -0.44 0.07 0.17 0.44 0.09 -0.26 -0.14 0.65 -0.21 22 1 -0.54 -0.19 0.13 -0.17 -0.11 0.46 -0.34 -0.06 -0.50 49 50 51 A A A Frequencies -- 1539.9005 1653.4786 1677.5559 Red. masses -- 3.1204 10.0618 9.2947 Frc consts -- 4.3595 16.2078 15.4114 IR Inten -- 7.6310 114.0630 133.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 3 6 -0.07 -0.01 0.04 0.02 0.01 0.02 0.05 0.02 -0.03 4 6 0.19 -0.07 0.00 -0.05 -0.37 0.00 -0.21 0.03 -0.01 5 6 -0.03 0.16 0.00 -0.07 0.24 0.00 0.27 -0.10 0.02 6 6 -0.15 -0.09 -0.01 -0.13 -0.21 -0.01 -0.30 -0.05 -0.02 7 6 0.17 -0.03 0.01 0.06 0.41 0.00 0.16 -0.03 0.01 8 6 -0.09 0.14 -0.01 0.08 -0.26 0.01 -0.27 0.12 -0.02 9 6 -0.12 -0.10 0.00 0.14 0.20 0.00 0.30 0.05 0.02 10 1 0.54 0.16 0.01 -0.30 0.04 -0.01 -0.27 -0.21 0.00 11 1 0.43 -0.26 0.02 -0.28 0.00 -0.01 0.20 -0.26 0.01 12 7 -0.01 0.00 0.00 0.04 0.35 0.00 0.03 0.09 0.00 13 8 -0.01 -0.01 0.00 -0.11 -0.14 -0.01 -0.03 -0.05 0.00 14 8 -0.01 0.02 0.00 0.07 -0.18 0.00 0.01 -0.02 0.00 15 1 0.44 0.14 0.03 0.23 -0.09 0.02 0.24 0.17 0.01 16 7 -0.01 -0.01 -0.02 -0.03 0.05 -0.05 0.26 -0.21 0.24 17 8 0.01 0.00 0.01 0.02 0.00 0.02 -0.17 0.02 -0.12 18 8 0.00 -0.02 0.01 0.01 -0.05 0.03 -0.06 0.17 -0.09 19 8 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 20 1 -0.09 0.03 -0.03 -0.01 0.00 -0.01 0.02 -0.01 0.01 21 1 -0.10 0.02 0.04 -0.02 0.00 0.01 0.01 0.01 -0.01 22 1 -0.09 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 52 53 54 A A A Frequencies -- 1706.4845 1717.8965 1854.8458 Red. masses -- 10.4551 12.0127 12.1549 Frc consts -- 17.9383 20.8875 24.6387 IR Inten -- 114.1287 338.5944 285.7181 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 -0.03 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 3 6 -0.03 -0.01 0.02 0.00 0.01 -0.03 -0.37 0.52 -0.49 4 6 0.18 0.07 0.00 -0.11 0.18 -0.01 0.07 -0.05 0.02 5 6 -0.21 0.04 -0.02 0.24 -0.21 0.03 0.00 0.02 0.00 6 6 0.24 0.11 0.02 -0.10 0.13 -0.01 0.00 0.00 0.00 7 6 -0.13 -0.19 0.00 0.03 -0.30 0.00 0.00 0.01 0.00 8 6 0.15 0.04 0.01 -0.14 0.20 -0.01 0.01 -0.02 0.00 9 6 -0.26 -0.10 -0.01 0.08 -0.07 0.00 -0.01 0.02 0.00 10 1 0.34 0.15 0.01 0.00 -0.12 0.00 -0.04 0.01 0.02 11 1 0.03 0.18 -0.01 0.24 -0.08 0.01 -0.03 0.01 0.00 12 7 0.05 0.43 0.00 0.06 0.44 0.00 0.00 0.00 0.00 13 8 -0.09 -0.15 -0.01 -0.10 -0.16 -0.01 0.00 0.00 0.00 14 8 0.05 -0.19 0.00 0.05 -0.18 0.00 0.00 0.00 0.00 15 1 -0.26 -0.09 -0.03 -0.02 0.21 0.01 0.00 0.00 0.00 16 7 0.23 -0.21 0.19 -0.29 0.24 -0.23 0.01 -0.01 0.01 17 8 -0.12 0.03 -0.09 0.15 -0.03 0.10 0.00 0.00 0.00 18 8 -0.06 0.14 -0.08 0.07 -0.15 0.08 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.02 -0.02 0.02 0.23 -0.33 0.32 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.20 -0.06 0.04 21 1 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.10 0.03 -0.09 22 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.10 0.07 -0.07 55 56 57 A A A Frequencies -- 3086.5630 3171.0851 3201.7138 Red. masses -- 1.0306 1.1064 1.1081 Frc consts -- 5.7849 6.5551 6.6928 IR Inten -- 20.5595 5.4244 4.2847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.01 0.08 0.04 -0.01 -0.04 0.09 2 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 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 1 0.14 0.25 -0.36 -0.06 -0.09 0.16 0.27 0.47 -0.68 21 1 0.19 0.21 0.47 -0.25 -0.25 -0.61 -0.16 -0.17 -0.37 22 1 0.17 -0.67 -0.07 0.17 -0.65 -0.06 -0.05 0.20 0.04 58 59 60 A A A Frequencies -- 3204.9688 3232.7210 3236.2249 Red. masses -- 1.0923 1.0933 1.0941 Frc consts -- 6.6104 6.7315 6.7513 IR Inten -- 1.7162 26.8392 11.9263 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 8 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 0.03 -0.08 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 9 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.38 0.91 -0.03 0.01 -0.02 0.00 -0.06 0.15 0.00 11 1 -0.10 -0.13 0.00 0.00 0.00 0.00 0.62 0.76 0.02 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 0.00 -0.37 0.92 -0.02 0.00 0.00 0.00 16 7 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 226.02259 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1684.079125408.644026706.35521 X 0.99996 -0.00398 -0.00786 Y 0.00400 0.99999 0.00225 Z 0.00785 -0.00228 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05143 0.01601 0.01292 Rotational constants (GHZ): 1.07165 0.33368 0.26911 Zero-point vibrational energy 394270.1 (Joules/Mol) 94.23282 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.24 72.39 90.20 121.38 149.70 (Kelvin) 216.45 235.94 251.94 283.32 359.10 402.07 452.70 476.36 530.31 566.14 616.00 717.17 775.34 800.34 904.89 985.42 1014.44 1097.96 1115.92 1162.39 1173.41 1228.47 1261.48 1281.10 1373.67 1380.69 1454.97 1475.42 1573.98 1652.61 1682.98 1711.44 1729.63 1779.55 1840.29 1933.64 1952.42 2092.94 2101.60 2122.73 2138.57 2154.59 2164.95 2215.57 2378.98 2413.63 2455.25 2471.67 2668.71 4440.87 4562.48 4606.55 4611.23 4651.16 4656.20 Zero-point correction= 0.150170 (Hartree/Particle) Thermal correction to Energy= 0.163926 Thermal correction to Enthalpy= 0.164870 Thermal correction to Gibbs Free Energy= 0.107822 Sum of electronic and zero-point Energies= -868.902466 Sum of electronic and thermal Energies= -868.888709 Sum of electronic and thermal Enthalpies= -868.887765 Sum of electronic and thermal Free Energies= -868.944814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.865 48.992 120.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.480 Vibrational 101.088 43.030 45.440 Vibration 1 0.594 1.983 5.609 Vibration 2 0.595 1.977 4.805 Vibration 3 0.597 1.972 4.371 Vibration 4 0.601 1.960 3.787 Vibration 5 0.605 1.946 3.377 Vibration 6 0.618 1.902 2.667 Vibration 7 0.623 1.887 2.503 Vibration 8 0.627 1.873 2.380 Vibration 9 0.636 1.844 2.162 Vibration 10 0.662 1.763 1.734 Vibration 11 0.680 1.712 1.537 Vibration 12 0.702 1.646 1.338 Vibration 13 0.713 1.613 1.255 Vibration 14 0.741 1.537 1.086 Vibration 15 0.761 1.484 0.987 Vibration 16 0.790 1.409 0.865 Vibration 17 0.854 1.253 0.662 Vibration 18 0.894 1.164 0.568 Vibration 19 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.254451D-49 -49.594396 -114.195318 Total V=0 0.301061D+20 19.478655 44.851260 Vib (Bot) 0.680935D-64 -64.166895 -147.749735 Vib (Bot) 1 0.617350D+01 0.790531 1.820266 Vib (Bot) 2 0.410868D+01 0.613703 1.413103 Vib (Bot) 3 0.329285D+01 0.517572 1.191754 Vib (Bot) 4 0.243953D+01 0.387307 0.891807 Vib (Bot) 5 0.197083D+01 0.294650 0.678456 Vib (Bot) 6 0.134767D+01 0.129585 0.298381 Vib (Bot) 7 0.123130D+01 0.090365 0.208074 Vib (Bot) 8 0.114894D+01 0.060299 0.138843 Vib (Bot) 9 0.101376D+01 0.005937 0.013671 Vib (Bot) 10 0.782142D+00 -0.106714 -0.245719 Vib (Bot) 11 0.688196D+00 -0.162288 -0.373682 Vib (Bot) 12 0.599352D+00 -0.222318 -0.511906 Vib (Bot) 13 0.563966D+00 -0.248747 -0.572762 Vib (Bot) 14 0.494423D+00 -0.305902 -0.704364 Vib (Bot) 15 0.455119D+00 -0.341875 -0.787196 Vib (Bot) 16 0.407554D+00 -0.389815 -0.897583 Vib (Bot) 17 0.330176D+00 -0.481255 -1.108130 Vib (Bot) 18 0.294310D+00 -0.531195 -1.223122 Vib (Bot) 19 0.280421D+00 -0.552189 -1.271463 Vib (V=0) 0.805669D+05 4.906156 11.296843 Vib (V=0) 1 0.669371D+01 0.825667 1.901169 Vib (V=0) 2 0.463900D+01 0.666424 1.534498 Vib (V=0) 3 0.383060D+01 0.583266 1.343020 Vib (V=0) 4 0.299025D+01 0.475707 1.095356 Vib (V=0) 5 0.253327D+01 0.403681 0.929510 Vib (V=0) 6 0.193744D+01 0.287228 0.661366 Vib (V=0) 7 0.182895D+01 0.262202 0.603742 Vib (V=0) 8 0.175302D+01 0.243788 0.561343 Vib (V=0) 9 0.163036D+01 0.212284 0.488802 Vib (V=0) 10 0.142830D+01 0.154820 0.356487 Vib (V=0) 11 0.135065D+01 0.130544 0.300589 Vib (V=0) 12 0.128053D+01 0.107389 0.247272 Vib (V=0) 13 0.125370D+01 0.098192 0.226096 Vib (V=0) 14 0.120317D+01 0.080328 0.184963 Vib (V=0) 15 0.117612D+01 0.070450 0.162218 Vib (V=0) 16 0.114506D+01 0.058827 0.135455 Vib (V=0) 17 0.109918D+01 0.041069 0.094564 Vib (V=0) 18 0.108019D+01 0.033499 0.077135 Vib (V=0) 19 0.107327D+01 0.030708 0.070708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.279779D+07 6.446815 14.844340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003650 -0.000001849 -0.000020399 2 8 0.000026584 0.000033383 0.000009740 3 6 -0.000055221 -0.000077213 0.000012850 4 6 -0.000017902 0.000026062 -0.000009780 5 6 -0.000005511 0.000001676 -0.000005281 6 6 0.000012679 -0.000002619 0.000023616 7 6 -0.000000976 -0.000003196 0.000009525 8 6 0.000010603 0.000006048 -0.000019199 9 6 0.000023321 -0.000006986 -0.000001411 10 1 -0.000003941 0.000010772 -0.000005485 11 1 0.000006689 0.000011912 -0.000006904 12 7 0.000008669 -0.000003107 -0.000004324 13 8 0.000019025 0.000004606 -0.000009545 14 8 0.000016509 -0.000002331 -0.000005003 15 1 0.000004440 -0.000006411 0.000001375 16 7 0.000007143 0.000023156 -0.000011981 17 8 -0.000009678 -0.000022851 0.000032757 18 8 -0.000008027 -0.000023877 0.000019148 19 8 0.000009184 0.000032412 -0.000030439 20 1 -0.000006474 -0.000001226 0.000008992 21 1 -0.000018714 -0.000004177 0.000007942 22 1 -0.000014752 0.000005817 0.000003805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077213 RMS 0.000018367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044602 RMS 0.000011767 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 --- 0.00169 0.00333 0.00417 0.00828 0.01777 Eigenvalues --- 0.01822 0.01856 0.01953 0.02045 0.02076 Eigenvalues --- 0.02273 0.02763 0.02832 0.03562 0.07262 Eigenvalues --- 0.08347 0.08475 0.10599 0.11141 0.12055 Eigenvalues --- 0.12284 0.12355 0.13397 0.17117 0.17869 Eigenvalues --- 0.18476 0.18816 0.18989 0.19216 0.19631 Eigenvalues --- 0.22860 0.24188 0.24479 0.25097 0.25457 Eigenvalues --- 0.26163 0.26446 0.34638 0.34795 0.35143 Eigenvalues --- 0.35334 0.35727 0.36303 0.36394 0.37845 Eigenvalues --- 0.38414 0.38965 0.39458 0.42071 0.45518 Eigenvalues --- 0.48741 0.49384 0.49984 0.53337 0.55874 Eigenvalues --- 0.64438 0.65121 0.85999 0.86477 0.92957 Angle between quadratic step and forces= 76.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062034 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70815 0.00001 0.00000 0.00005 0.00005 2.70820 R2 2.05066 0.00000 0.00000 -0.00001 -0.00001 2.05064 R3 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R4 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05697 R5 2.51090 -0.00004 0.00000 -0.00014 -0.00014 2.51075 R6 2.83839 0.00001 0.00000 0.00003 0.00003 2.83843 R7 2.26153 0.00004 0.00000 0.00007 0.00007 2.26161 R8 2.62535 0.00002 0.00000 0.00001 0.00001 2.62536 R9 2.62430 0.00002 0.00000 0.00008 0.00008 2.62437 R10 2.60680 0.00001 0.00000 0.00005 0.00005 2.60686 R11 2.78814 0.00000 0.00000 -0.00001 -0.00001 2.78812 R12 2.61106 -0.00001 0.00000 -0.00004 -0.00004 2.61102 R13 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 R14 2.61264 0.00001 0.00000 0.00004 0.00004 2.61267 R15 2.79240 -0.00001 0.00000 -0.00003 -0.00003 2.79237 R16 2.61997 0.00000 0.00000 -0.00003 -0.00003 2.61994 R17 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R18 2.04507 0.00000 0.00000 -0.00001 -0.00001 2.04506 R19 2.28820 0.00000 0.00000 0.00001 0.00001 2.28821 R20 2.28698 0.00000 0.00000 0.00000 0.00000 2.28697 R21 2.28865 -0.00003 0.00000 -0.00004 -0.00004 2.28861 R22 2.28594 0.00002 0.00000 0.00004 0.00004 2.28598 A1 1.84310 -0.00001 0.00000 -0.00005 -0.00005 1.84305 A2 1.90919 0.00000 0.00000 -0.00005 -0.00005 1.90914 A3 1.92169 0.00000 0.00000 -0.00001 -0.00001 1.92168 A4 1.93558 0.00000 0.00000 0.00000 0.00000 1.93558 A5 1.93816 0.00000 0.00000 0.00007 0.00007 1.93823 A6 1.91494 0.00000 0.00000 0.00003 0.00003 1.91497 A7 2.00533 0.00000 0.00000 0.00003 0.00003 2.00536 A8 1.94193 0.00003 0.00000 0.00014 0.00014 1.94207 A9 2.19200 -0.00002 0.00000 -0.00004 -0.00004 2.19196 A10 2.14719 -0.00001 0.00000 -0.00010 -0.00010 2.14709 A11 2.15898 0.00004 0.00000 0.00018 0.00018 2.15916 A12 2.05601 -0.00003 0.00000 -0.00014 -0.00014 2.05586 A13 2.06764 -0.00001 0.00000 -0.00004 -0.00004 2.06760 A14 2.13779 0.00000 0.00000 0.00001 0.00001 2.13780 A15 2.09877 0.00003 0.00000 0.00004 0.00004 2.09881 A16 2.04489 -0.00003 0.00000 -0.00004 -0.00004 2.04484 A17 2.04362 0.00000 0.00000 0.00002 0.00002 2.04363 A18 2.11796 -0.00001 0.00000 -0.00007 -0.00007 2.11789 A19 2.12152 0.00000 0.00000 0.00006 0.00006 2.12158 A20 2.14178 0.00000 0.00000 -0.00002 -0.00002 2.14177 A21 2.06499 0.00000 0.00000 0.00001 0.00001 2.06500 A22 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A23 2.06945 0.00000 0.00000 0.00002 0.00002 2.06947 A24 2.08816 0.00000 0.00000 -0.00003 -0.00003 2.08812 A25 2.12557 0.00000 0.00000 0.00002 0.00002 2.12559 A26 2.10570 0.00000 0.00000 0.00001 0.00001 2.10571 A27 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A28 2.10521 0.00000 0.00000 -0.00001 -0.00001 2.10520 A29 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 A30 2.04592 0.00000 0.00000 -0.00001 -0.00001 2.04591 A31 2.19291 0.00001 0.00000 0.00001 0.00001 2.19292 A32 2.03926 0.00001 0.00000 0.00003 0.00003 2.03930 A33 2.04398 -0.00001 0.00000 -0.00003 -0.00003 2.04395 A34 2.19940 0.00000 0.00000 0.00000 0.00000 2.19940 D1 3.13413 0.00000 0.00000 -0.00086 -0.00086 3.13326 D2 -1.06510 -0.00001 0.00000 -0.00091 -0.00091 -1.06601 D3 1.04053 0.00000 0.00000 -0.00091 -0.00091 1.03962 D4 3.06467 0.00001 0.00000 0.00028 0.00028 3.06495 D5 -0.14441 0.00000 0.00000 0.00023 0.00023 -0.14418 D6 -0.89407 -0.00001 0.00000 -0.00044 -0.00044 -0.89452 D7 2.21112 -0.00001 0.00000 -0.00060 -0.00060 2.21051 D8 2.31297 0.00000 0.00000 -0.00039 -0.00039 2.31258 D9 -0.86502 -0.00001 0.00000 -0.00056 -0.00056 -0.86558 D10 3.07377 -0.00001 0.00000 -0.00011 -0.00011 3.07367 D11 -0.13297 -0.00001 0.00000 0.00009 0.00009 -0.13288 D12 -0.03119 0.00000 0.00000 0.00006 0.00006 -0.03113 D13 3.04525 0.00000 0.00000 0.00025 0.00025 3.04550 D14 -3.08854 0.00000 0.00000 0.00011 0.00011 -3.08844 D15 0.04979 0.00000 0.00000 0.00016 0.00016 0.04995 D16 0.01860 0.00000 0.00000 -0.00004 -0.00004 0.01856 D17 -3.12625 0.00000 0.00000 0.00002 0.00002 -3.12623 D18 0.02054 0.00000 0.00000 -0.00007 -0.00007 0.02047 D19 -3.13499 0.00000 0.00000 0.00003 0.00003 -3.13496 D20 -3.05780 0.00000 0.00000 -0.00026 -0.00026 -3.05806 D21 0.06985 0.00000 0.00000 -0.00016 -0.00016 0.06969 D22 -0.54951 0.00000 0.00000 0.00046 0.00046 -0.54906 D23 2.62525 0.00000 0.00000 0.00035 0.00035 2.62560 D24 2.53031 0.00000 0.00000 0.00064 0.00064 2.53096 D25 -0.57811 0.00000 0.00000 0.00053 0.00053 -0.57758 D26 0.00275 0.00000 0.00000 0.00007 0.00007 0.00282 D27 3.13209 0.00000 0.00000 0.00010 0.00010 3.13218 D28 -3.12488 0.00000 0.00000 -0.00003 -0.00003 -3.12490 D29 0.00446 0.00000 0.00000 0.00000 0.00000 0.00445 D30 -0.01435 0.00000 0.00000 -0.00006 -0.00006 -0.01440 D31 3.13161 0.00000 0.00000 -0.00008 -0.00008 3.13153 D32 3.13958 0.00000 0.00000 -0.00008 -0.00008 3.13950 D33 0.00235 0.00000 0.00000 -0.00011 -0.00011 0.00225 D34 3.13842 0.00000 0.00000 -0.00005 -0.00005 3.13837 D35 -0.00282 0.00000 0.00000 -0.00005 -0.00005 -0.00287 D36 -0.01497 0.00000 0.00000 -0.00002 -0.00002 -0.01499 D37 3.12699 0.00000 0.00000 -0.00003 -0.00003 3.12696 D38 0.00322 0.00000 0.00000 0.00004 0.00004 0.00326 D39 -3.13505 0.00000 0.00000 -0.00002 -0.00002 -3.13507 D40 3.14035 0.00000 0.00000 0.00007 0.00007 3.14042 D41 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 431 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:35:24 2017.