Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124406/Gau-5269.inp" -scrdir="/scratch/webmo-13362/124406/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5270. 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,m-2,3-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 H 7 B11 6 A10 5 D9 0 N 6 B12 7 A11 8 D10 0 O 13 B13 6 A12 7 D11 0 O 13 B14 6 A13 7 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 1.41166 B2 1.37123 B3 1.37053 B4 1.35272 B5 1.35538 B6 1.34241 B7 1.33983 B8 1.34904 B9 1.1038 B10 1.10446 B11 1.10335 B12 1.48412 B13 1.21983 B14 1.22267 B15 1.47923 B16 1.2227 B17 1.22144 B18 1.21471 B19 1.11504 B20 1.11609 B21 1.11604 A1 118.07876 A2 123.4305 A3 123.83909 A4 120.52819 A5 120.39083 A6 119.28968 A7 118.03583 A8 122.50098 A9 119.98652 A10 121.78829 A11 117.20696 A12 115.55249 A13 116.7379 A14 118.55274 A15 115.69185 A16 114.53733 A17 118.65199 A18 107.83667 A19 110.05142 A20 110.18998 D1 -171.15312 D2 -1.11606 D3 178.04318 D4 0.97156 D5 -0.03512 D6 -1.32178 D7 -179.77047 D8 179.90412 D9 179.10485 D10 -179.06628 D11 143.08998 D12 -32.21893 D13 179.07394 D14 136.90478 D15 -43.26904 D16 -178.7808 D17 176.11807 D18 -65.34226 D19 57.64667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4117 estimate D2E/DX2 ! ! R2 R(1,20) 1.115 estimate D2E/DX2 ! ! R3 R(1,21) 1.1161 estimate D2E/DX2 ! ! R4 R(1,22) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.3712 estimate D2E/DX2 ! ! R6 R(3,4) 1.3705 estimate D2E/DX2 ! ! R7 R(3,19) 1.2147 estimate D2E/DX2 ! ! R8 R(4,5) 1.3527 estimate D2E/DX2 ! ! R9 R(4,9) 1.349 estimate D2E/DX2 ! ! R10 R(5,6) 1.3554 estimate D2E/DX2 ! ! R11 R(5,16) 1.4792 estimate D2E/DX2 ! ! R12 R(6,7) 1.3424 estimate D2E/DX2 ! ! R13 R(6,13) 1.4841 estimate D2E/DX2 ! ! R14 R(7,8) 1.3398 estimate D2E/DX2 ! ! R15 R(7,12) 1.1033 estimate D2E/DX2 ! ! R16 R(8,9) 1.342 estimate D2E/DX2 ! ! R17 R(8,11) 1.1045 estimate D2E/DX2 ! ! R18 R(9,10) 1.1038 estimate D2E/DX2 ! ! R19 R(13,14) 1.2198 estimate D2E/DX2 ! ! R20 R(13,15) 1.2227 estimate D2E/DX2 ! ! R21 R(16,17) 1.2227 estimate D2E/DX2 ! ! R22 R(16,18) 1.2214 estimate D2E/DX2 ! ! A1 A(2,1,20) 107.8367 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.0514 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.19 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.7969 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.6753 estimate D2E/DX2 ! ! A6 A(21,1,22) 111.2053 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0788 estimate D2E/DX2 ! ! A8 A(2,3,4) 123.4305 estimate D2E/DX2 ! ! A9 A(2,3,19) 117.8781 estimate D2E/DX2 ! ! A10 A(4,3,19) 118.652 estimate D2E/DX2 ! ! A11 A(3,4,5) 123.8391 estimate D2E/DX2 ! ! A12 A(3,4,9) 118.1221 estimate D2E/DX2 ! ! A13 A(5,4,9) 118.0358 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.5282 estimate D2E/DX2 ! ! A15 A(4,5,16) 120.8914 estimate D2E/DX2 ! ! A16 A(6,5,16) 118.5527 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.3908 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.3948 estimate D2E/DX2 ! ! A19 A(7,6,13) 117.207 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.2897 estimate D2E/DX2 ! ! A21 A(6,7,12) 121.7883 estimate D2E/DX2 ! ! A22 A(8,7,12) 118.9166 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.3907 estimate D2E/DX2 ! ! A24 A(7,8,11) 119.6223 estimate D2E/DX2 ! ! A25 A(9,8,11) 119.9865 estimate D2E/DX2 ! ! A26 A(4,9,8) 121.3523 estimate D2E/DX2 ! ! A27 A(4,9,10) 122.501 estimate D2E/DX2 ! ! A28 A(8,9,10) 116.1446 estimate D2E/DX2 ! ! A29 A(6,13,14) 115.5525 estimate D2E/DX2 ! ! A30 A(6,13,15) 116.7379 estimate D2E/DX2 ! ! A31 A(14,13,15) 127.5144 estimate D2E/DX2 ! ! A32 A(5,16,17) 115.6918 estimate D2E/DX2 ! ! A33 A(5,16,18) 114.5373 estimate D2E/DX2 ! ! A34 A(17,16,18) 129.7705 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 176.1181 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -65.3423 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 57.6467 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -171.1531 estimate D2E/DX2 ! ! D5 D(1,2,3,19) 6.5285 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -1.1161 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 178.2484 estimate D2E/DX2 ! ! D8 D(19,3,4,5) -178.7808 estimate D2E/DX2 ! ! D9 D(19,3,4,9) 0.5837 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 178.0432 estimate D2E/DX2 ! ! D11 D(3,4,5,16) -0.0144 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -1.3218 estimate D2E/DX2 ! ! D13 D(9,4,5,16) -179.3794 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -178.6228 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.8276 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.7791 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.7705 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.9716 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 179.9511 estimate D2E/DX2 ! ! D20 D(16,5,6,7) 179.0739 estimate D2E/DX2 ! ! D21 D(16,5,6,13) -1.9465 estimate D2E/DX2 ! ! D22 D(4,5,16,17) -45.0 estimate D2E/DX2 ! ! D23 D(4,5,16,18) 134.8262 estimate D2E/DX2 ! ! D24 D(6,5,16,17) 136.9048 estimate D2E/DX2 ! ! D25 D(6,5,16,18) -43.269 estimate D2E/DX2 ! ! D26 D(5,6,7,8) -0.0351 estimate D2E/DX2 ! ! D27 D(5,6,7,12) 179.1048 estimate D2E/DX2 ! ! D28 D(13,6,7,8) -179.0663 estimate D2E/DX2 ! ! D29 D(13,6,7,12) 0.0737 estimate D2E/DX2 ! ! D30 D(5,6,13,14) -35.9203 estimate D2E/DX2 ! ! D31 D(5,6,13,15) 148.7708 estimate D2E/DX2 ! ! D32 D(7,6,13,14) 143.09 estimate D2E/DX2 ! ! D33 D(7,6,13,15) -32.2189 estimate D2E/DX2 ! ! D34 D(6,7,8,9) -0.5139 estimate D2E/DX2 ! ! D35 D(6,7,8,11) 179.7166 estimate D2E/DX2 ! ! D36 D(12,7,8,9) -179.6787 estimate D2E/DX2 ! ! D37 D(12,7,8,11) 0.5518 estimate D2E/DX2 ! ! D38 D(7,8,9,4) 0.1354 estimate D2E/DX2 ! ! D39 D(7,8,9,10) -179.3482 estimate D2E/DX2 ! ! D40 D(11,8,9,4) 179.9041 estimate D2E/DX2 ! ! D41 D(11,8,9,10) 0.4204 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 1.411656 3 6 0 1.209840 0.000000 2.057075 4 6 0 1.344074 -0.175907 3.409625 5 6 0 0.301267 -0.346148 4.254271 6 6 0 0.513268 -0.554097 5.576714 7 6 0 1.761836 -0.574515 6.069374 8 6 0 2.797058 -0.387772 5.239564 9 6 0 2.589357 -0.192694 3.928181 10 1 0 3.492112 -0.057486 3.307586 11 1 0 3.826393 -0.398810 5.639777 12 1 0 1.960248 -0.727341 7.143923 13 7 0 -0.599508 -0.744744 6.540045 14 8 0 -1.602792 -0.086027 6.322090 15 8 0 -0.377531 -1.467529 7.500898 16 7 0 -1.089953 -0.352360 3.751692 17 8 0 -1.368194 0.528682 2.950848 18 8 0 -1.788258 -1.247232 4.202800 19 8 0 2.213094 0.122082 1.383201 20 1 0 -1.059004 -0.071860 -0.341541 21 1 0 0.437404 0.952835 -0.382665 22 1 0 0.560536 -0.884855 -0.385182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411656 0.000000 3 C 2.386477 1.371232 0.000000 4 C 3.669199 2.414406 1.370530 0.000000 5 C 4.278949 2.879417 2.402706 1.352723 0.000000 6 C 5.627629 4.232987 3.630441 2.351498 1.355375 7 C 6.345978 5.012830 4.090637 2.721705 2.340942 8 C 5.952053 4.756761 3.577410 2.346215 2.683562 9 C 4.708769 3.615909 2.332646 1.349041 2.316299 10 H 4.810226 3.974003 2.603046 2.153718 3.340813 11 H 6.826963 5.716410 4.454341 3.344424 3.787996 12 H 7.443603 6.101678 5.193088 3.824752 3.353746 13 N 6.609557 5.216745 4.891361 3.728353 2.488983 14 O 6.522666 5.166111 5.109663 4.144220 2.822938 15 O 7.652427 6.274953 5.857354 4.622849 3.501263 16 N 3.922671 2.605364 2.878356 2.464272 1.479229 17 O 3.295294 2.126163 2.779315 2.839598 2.291580 18 O 4.734657 3.541742 3.892084 3.404169 2.276118 19 O 2.612648 2.216641 1.214713 2.224946 3.481001 20 H 1.115035 2.049477 3.302450 4.456103 4.800735 21 H 1.116087 2.078174 2.730729 4.059257 4.817372 22 H 1.116035 2.079855 2.677533 3.939174 4.677815 6 7 8 9 10 6 C 0.000000 7 C 1.342405 0.000000 8 C 2.314526 1.339829 0.000000 9 C 2.675523 2.327077 1.341984 0.000000 10 H 3.777443 3.299795 2.079598 1.103805 0.000000 11 H 3.317361 2.116087 1.104456 2.121863 2.380622 12 H 2.140071 1.103348 2.107638 3.320034 4.184829 13 N 1.484123 2.413805 3.654495 4.158781 5.259512 14 O 2.291809 3.409283 4.541100 4.828696 5.919975 15 O 2.308758 2.724633 4.044443 4.815801 5.877604 16 N 2.437565 3.681535 4.162195 3.687000 4.612971 17 O 3.406976 4.554046 4.840189 4.139779 4.908506 18 O 2.768592 4.066917 4.778982 4.511206 5.486275 19 O 4.575170 4.759107 3.933510 2.591830 2.317626 20 H 6.142502 7.022081 6.791005 5.617443 5.833438 21 H 6.147423 6.761341 6.242968 4.952427 4.895911 22 H 5.971251 6.572726 6.073457 4.816669 4.786984 11 12 13 14 15 11 H 0.000000 12 H 2.419273 0.000000 13 N 4.529763 2.630080 0.000000 14 O 5.480825 3.712405 1.219833 0.000000 15 O 4.720054 2.478008 1.222673 2.190753 0.000000 16 N 5.266639 4.577288 2.858219 2.634556 3.975889 17 O 5.922357 5.498908 3.885206 3.434848 5.066480 18 O 5.857391 4.792889 2.669895 2.423672 3.593902 19 O 4.581758 5.828496 5.937605 6.244752 6.831136 20 H 7.729823 8.098006 6.929656 6.685797 7.994757 21 H 7.041449 7.860761 7.202838 7.084870 8.286908 22 H 6.870385 7.659727 7.023112 7.092645 7.963023 16 17 18 19 20 16 N 0.000000 17 O 1.222703 0.000000 18 O 1.221444 2.213077 0.000000 19 O 4.092061 3.930453 5.082910 0.000000 20 H 4.102949 3.360963 4.750194 3.703913 0.000000 21 H 4.596658 3.814761 5.551608 2.638467 1.814092 22 H 4.485687 4.104532 5.166984 2.621459 1.812671 21 22 21 H 0.000000 22 H 1.841813 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 3.871255 -0.956956 0.261962 2 8 0 2.495254 -0.727783 0.045453 3 6 0 2.058485 0.570741 -0.012401 4 6 0 0.733848 0.921227 -0.041557 5 6 0 -0.281958 0.027925 -0.038433 6 6 0 -1.569910 0.449976 -0.028684 7 6 0 -1.854826 1.761733 -0.041627 8 6 0 -0.852100 2.650102 -0.063582 9 6 0 0.423738 2.233979 -0.062169 10 1 0 1.193389 3.025158 -0.069822 11 1 0 -1.080287 3.730618 -0.079064 12 1 0 -2.894659 2.130613 -0.048758 13 7 0 -2.715727 -0.493274 -0.025989 14 8 0 -2.559463 -1.512825 -0.677212 15 8 0 -3.730389 -0.124593 0.548000 16 7 0 -0.014230 -1.426430 -0.002520 17 8 0 0.860343 -1.823264 -0.759255 18 8 0 -0.705326 -2.050047 0.788310 19 8 0 2.893988 1.452316 0.004499 20 1 0 4.024532 -2.057948 0.349305 21 1 0 4.463249 -0.579150 -0.605479 22 1 0 4.197033 -0.474160 1.213966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9977885 0.4579702 0.3278660 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 1155.8333798699 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= 1.85D-06 NBF= 468 NBsUse= 465 1.00D-06 EigRej= 8.81D-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) = -868.978156823 A.U. after 17 cycles NFock= 17 Conv=0.66D-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 -- -19.68976 -19.68851 -19.68734 -19.68107 -19.68011 Alpha occ. eigenvalues -- -19.63357 -15.02815 -15.02057 -10.70040 -10.65553 Alpha occ. eigenvalues -- -10.64782 -10.60890 -10.60660 -10.60362 -10.59670 Alpha occ. eigenvalues -- -10.59188 -1.39315 -1.38187 -1.25684 -1.21396 Alpha occ. eigenvalues -- -1.20518 -1.16100 -1.07720 -0.97023 -0.96153 Alpha occ. eigenvalues -- -0.87224 -0.84421 -0.81642 -0.77838 -0.72279 Alpha occ. eigenvalues -- -0.70320 -0.67932 -0.66524 -0.64994 -0.64595 Alpha occ. eigenvalues -- -0.64041 -0.62472 -0.61907 -0.59729 -0.59360 Alpha occ. eigenvalues -- -0.58706 -0.57089 -0.53163 -0.52192 -0.49920 Alpha occ. eigenvalues -- -0.48452 -0.48437 -0.44827 -0.42711 -0.42016 Alpha occ. eigenvalues -- -0.41306 -0.40613 -0.40390 -0.38825 -0.38682 Alpha occ. eigenvalues -- -0.37588 -0.37328 -0.36157 Alpha virt. eigenvalues -- -0.08410 -0.07648 -0.02899 -0.00636 0.00248 Alpha virt. eigenvalues -- 0.01088 0.02058 0.02538 0.03059 0.04681 Alpha virt. eigenvalues -- 0.04910 0.05185 0.05491 0.06295 0.07179 Alpha virt. eigenvalues -- 0.08067 0.08323 0.09549 0.09761 0.10436 Alpha virt. eigenvalues -- 0.11111 0.11826 0.12616 0.12898 0.13277 Alpha virt. eigenvalues -- 0.13481 0.14535 0.14947 0.15479 0.16042 Alpha virt. eigenvalues -- 0.17078 0.17854 0.17904 0.18319 0.19121 Alpha virt. eigenvalues -- 0.19378 0.19873 0.20329 0.20574 0.20697 Alpha virt. eigenvalues -- 0.21456 0.21650 0.22053 0.22708 0.23572 Alpha virt. eigenvalues -- 0.23939 0.24219 0.24927 0.25489 0.25808 Alpha virt. eigenvalues -- 0.26655 0.27137 0.27914 0.28721 0.29127 Alpha virt. eigenvalues -- 0.29843 0.30771 0.31007 0.31674 0.32132 Alpha virt. eigenvalues -- 0.32275 0.32649 0.33593 0.33962 0.34428 Alpha virt. eigenvalues -- 0.35128 0.35663 0.35918 0.36682 0.37419 Alpha virt. eigenvalues -- 0.37912 0.38806 0.39343 0.39945 0.40740 Alpha virt. eigenvalues -- 0.41076 0.42942 0.43201 0.44561 0.45141 Alpha virt. eigenvalues -- 0.45597 0.46516 0.47613 0.48138 0.49319 Alpha virt. eigenvalues -- 0.50446 0.50951 0.51857 0.52549 0.52974 Alpha virt. eigenvalues -- 0.53804 0.54836 0.56395 0.56826 0.57294 Alpha virt. eigenvalues -- 0.57828 0.59575 0.60419 0.61548 0.62772 Alpha virt. eigenvalues -- 0.63307 0.63940 0.64694 0.65009 0.66565 Alpha virt. eigenvalues -- 0.67188 0.67760 0.68794 0.69701 0.70788 Alpha virt. eigenvalues -- 0.71272 0.73642 0.73861 0.74584 0.76305 Alpha virt. eigenvalues -- 0.77131 0.77325 0.78026 0.79845 0.80187 Alpha virt. eigenvalues -- 0.81171 0.82477 0.82693 0.83537 0.84729 Alpha virt. eigenvalues -- 0.86046 0.86292 0.87262 0.88167 0.88714 Alpha virt. eigenvalues -- 0.89643 0.92233 0.93067 0.93750 0.95194 Alpha virt. eigenvalues -- 0.96013 0.97889 0.98530 0.99234 1.00989 Alpha virt. eigenvalues -- 1.02564 1.03188 1.05117 1.06042 1.07028 Alpha virt. eigenvalues -- 1.08849 1.09001 1.10751 1.10983 1.12681 Alpha virt. eigenvalues -- 1.13146 1.14710 1.16062 1.16766 1.17268 Alpha virt. eigenvalues -- 1.17626 1.18050 1.18510 1.19961 1.21328 Alpha virt. eigenvalues -- 1.21828 1.23408 1.24201 1.25495 1.25672 Alpha virt. eigenvalues -- 1.26660 1.28020 1.28775 1.29064 1.30109 Alpha virt. eigenvalues -- 1.31479 1.32539 1.34103 1.35788 1.35922 Alpha virt. eigenvalues -- 1.36789 1.37616 1.39186 1.40247 1.41432 Alpha virt. eigenvalues -- 1.43545 1.45693 1.46958 1.47509 1.50163 Alpha virt. eigenvalues -- 1.50993 1.53677 1.54438 1.57339 1.57895 Alpha virt. eigenvalues -- 1.59426 1.59595 1.61282 1.63482 1.65771 Alpha virt. eigenvalues -- 1.66943 1.67753 1.68018 1.69158 1.71705 Alpha virt. eigenvalues -- 1.72356 1.72773 1.74256 1.75594 1.78015 Alpha virt. eigenvalues -- 1.80216 1.80280 1.81464 1.82561 1.83620 Alpha virt. eigenvalues -- 1.85421 1.86439 1.88333 1.89301 1.90301 Alpha virt. eigenvalues -- 1.92139 1.92955 1.94225 1.97244 1.98831 Alpha virt. eigenvalues -- 1.99504 2.01631 2.03814 2.05257 2.07857 Alpha virt. eigenvalues -- 2.12431 2.12795 2.14287 2.16626 2.17838 Alpha virt. eigenvalues -- 2.21021 2.21911 2.22933 2.24622 2.26903 Alpha virt. eigenvalues -- 2.29999 2.31491 2.33679 2.36377 2.39067 Alpha virt. eigenvalues -- 2.42459 2.45526 2.50311 2.51742 2.54003 Alpha virt. eigenvalues -- 2.57089 2.58566 2.61334 2.63023 2.65347 Alpha virt. eigenvalues -- 2.67639 2.69152 2.70410 2.71568 2.71681 Alpha virt. eigenvalues -- 2.73082 2.74944 2.75647 2.76148 2.78117 Alpha virt. eigenvalues -- 2.82650 2.86484 2.86999 2.88661 2.94797 Alpha virt. eigenvalues -- 3.02178 3.03780 3.05094 3.08380 3.09669 Alpha virt. eigenvalues -- 3.12262 3.13811 3.16461 3.19079 3.19714 Alpha virt. eigenvalues -- 3.21588 3.23050 3.24943 3.27164 3.29518 Alpha virt. eigenvalues -- 3.30837 3.33939 3.34020 3.37253 3.39655 Alpha virt. eigenvalues -- 3.40372 3.42526 3.44474 3.48052 3.48659 Alpha virt. eigenvalues -- 3.49485 3.51457 3.53214 3.54894 3.57442 Alpha virt. eigenvalues -- 3.59387 3.60087 3.62030 3.64225 3.64417 Alpha virt. eigenvalues -- 3.67825 3.68707 3.71172 3.71786 3.75848 Alpha virt. eigenvalues -- 3.79313 3.81260 3.83113 3.86812 3.89066 Alpha virt. eigenvalues -- 3.91237 3.91966 3.93994 3.98801 3.99766 Alpha virt. eigenvalues -- 4.04561 4.06266 4.07269 4.10413 4.13983 Alpha virt. eigenvalues -- 4.17558 4.19017 4.26414 4.38529 4.46949 Alpha virt. eigenvalues -- 4.48786 4.52045 4.63684 4.69327 4.75716 Alpha virt. eigenvalues -- 4.80581 4.84487 4.86428 4.88349 4.94282 Alpha virt. eigenvalues -- 4.94484 5.03734 5.05248 5.06114 5.09192 Alpha virt. eigenvalues -- 5.13835 5.14492 5.17056 5.17709 5.18010 Alpha virt. eigenvalues -- 5.18549 5.25033 5.29492 5.43478 5.45224 Alpha virt. eigenvalues -- 5.46364 5.47814 5.50178 5.50725 5.66676 Alpha virt. eigenvalues -- 5.96538 6.02360 6.05705 6.19404 6.37704 Alpha virt. eigenvalues -- 6.40370 6.73335 6.75269 6.76710 6.79915 Alpha virt. eigenvalues -- 6.80630 6.82913 6.83837 6.85189 6.86130 Alpha virt. eigenvalues -- 6.92770 6.93187 6.95779 6.97109 6.97311 Alpha virt. eigenvalues -- 7.00764 7.02207 7.02491 7.04026 7.08086 Alpha virt. eigenvalues -- 7.11630 7.13192 7.16944 7.20854 7.24782 Alpha virt. eigenvalues -- 7.25337 7.27274 7.28997 7.35077 7.49081 Alpha virt. eigenvalues -- 7.52976 23.68622 24.03874 24.16834 24.17952 Alpha virt. eigenvalues -- 24.26903 24.30956 24.33057 24.36363 35.60844 Alpha virt. eigenvalues -- 35.70219 50.03634 50.05923 50.09754 50.11521 Alpha virt. eigenvalues -- 50.14608 50.17424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074980 0.134975 0.253093 -0.238186 -0.072080 -0.037435 2 O 0.134975 8.527241 0.134386 -0.029578 -0.077551 0.015580 3 C 0.253093 0.134386 13.182340 -1.861873 -1.275831 -1.688135 4 C -0.238186 -0.029578 -1.861873 10.325657 0.179723 -1.246997 5 C -0.072080 -0.077551 -1.275831 0.179723 6.760247 0.483470 6 C -0.037435 0.015580 -1.688135 -1.246997 0.483470 11.725048 7 C -0.028540 0.010318 -1.327361 0.050736 -0.557236 -2.075815 8 C -0.000005 -0.014533 -0.149352 -0.947759 -0.167269 -2.056280 9 C -0.064351 -0.037536 -2.373115 -0.587045 0.885821 0.991058 10 H 0.000812 0.000583 0.047943 0.022855 -0.004264 -0.002009 11 H -0.000009 0.000037 0.003499 0.016929 -0.001232 0.021507 12 H 0.000024 -0.000001 0.009509 0.026472 0.005166 -0.021553 13 N -0.000114 -0.000767 -0.017060 -0.168802 -0.045493 -0.157910 14 O -0.000219 -0.000383 0.022243 0.078085 -0.014359 -0.111094 15 O 0.000071 -0.000175 0.020028 0.056555 -0.000748 0.061233 16 N -0.009666 0.107363 -0.345677 0.018208 -0.202640 0.284310 17 O 0.013823 -0.200826 0.068989 -0.061132 0.112558 -0.067609 18 O -0.001568 0.001433 0.124881 0.030913 -0.004039 -0.145747 19 O -0.023932 -0.102496 0.453774 -0.304421 -0.014917 -0.007754 20 H 0.394473 -0.060290 0.006770 0.014023 0.002557 0.001266 21 H 0.431285 -0.052999 -0.006283 0.014007 0.001309 0.000887 22 H 0.430956 -0.051217 0.008707 0.007621 -0.001143 0.000431 7 8 9 10 11 12 1 C -0.028540 -0.000005 -0.064351 0.000812 -0.000009 0.000024 2 O 0.010318 -0.014533 -0.037536 0.000583 0.000037 -0.000001 3 C -1.327361 -0.149352 -2.373115 0.047943 0.003499 0.009509 4 C 0.050736 -0.947759 -0.587045 0.022855 0.016929 0.026472 5 C -0.557236 -0.167269 0.885821 -0.004264 -0.001232 0.005166 6 C -2.075815 -2.056280 0.991058 -0.002009 0.021507 -0.021553 7 C 11.021590 0.800263 -2.081419 -0.012389 -0.005582 0.371418 8 C 0.800263 8.247610 -0.013733 -0.107705 0.385270 -0.029416 9 C -2.081419 -0.013733 9.444577 0.406731 -0.070007 -0.009589 10 H -0.012389 -0.107705 0.406731 0.468249 -0.006064 -0.000203 11 H -0.005582 0.385270 -0.070007 -0.006064 0.515853 -0.005809 12 H 0.371418 -0.029416 -0.009589 -0.000203 -0.005809 0.477541 13 N 0.117143 0.044377 0.056692 0.000134 -0.000502 -0.004458 14 O 0.113732 0.004161 -0.059069 -0.000029 0.000052 0.000058 15 O -0.203749 0.076727 0.015969 0.000006 0.000154 0.004934 16 N -0.014561 -0.056047 0.006482 0.000147 0.000100 -0.000197 17 O -0.078554 0.016628 0.100298 -0.000013 -0.000002 0.000098 18 O 0.095270 0.021238 -0.057231 0.000102 -0.000024 -0.000001 19 O 0.014945 0.132116 0.010602 0.000451 0.000010 0.000013 20 H 0.000421 0.000640 0.006594 -0.000001 0.000000 0.000000 21 H -0.000016 -0.001696 -0.007776 0.000017 0.000000 0.000000 22 H -0.000106 -0.002832 -0.015896 0.000010 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000114 -0.000219 0.000071 -0.009666 0.013823 -0.001568 2 O -0.000767 -0.000383 -0.000175 0.107363 -0.200826 0.001433 3 C -0.017060 0.022243 0.020028 -0.345677 0.068989 0.124881 4 C -0.168802 0.078085 0.056555 0.018208 -0.061132 0.030913 5 C -0.045493 -0.014359 -0.000748 -0.202640 0.112558 -0.004039 6 C -0.157910 -0.111094 0.061233 0.284310 -0.067609 -0.145747 7 C 0.117143 0.113732 -0.203749 -0.014561 -0.078554 0.095270 8 C 0.044377 0.004161 0.076727 -0.056047 0.016628 0.021238 9 C 0.056692 -0.059069 0.015969 0.006482 0.100298 -0.057231 10 H 0.000134 -0.000029 0.000006 0.000147 -0.000013 0.000102 11 H -0.000502 0.000052 0.000154 0.000100 -0.000002 -0.000024 12 H -0.004458 0.000058 0.004934 -0.000197 0.000098 -0.000001 13 N 6.706840 0.207938 0.237507 -0.101483 0.036501 0.055131 14 O 0.207938 7.936896 -0.030317 0.039769 -0.021563 -0.062361 15 O 0.237507 -0.030317 7.876667 0.023173 0.002009 -0.020170 16 N -0.101483 0.039769 0.023173 7.171862 0.043439 0.098719 17 O 0.036501 -0.021563 0.002009 0.043439 8.093503 -0.022850 18 O 0.055131 -0.062361 -0.020170 0.098719 -0.022850 8.011740 19 O 0.000073 -0.000020 0.000019 0.003550 0.009076 -0.000594 20 H 0.000002 0.000000 0.000000 -0.000722 0.002857 -0.000043 21 H -0.000002 -0.000002 0.000000 -0.000270 -0.001813 0.000081 22 H 0.000000 -0.000001 0.000000 0.001362 -0.002281 0.000035 19 20 21 22 1 C -0.023932 0.394473 0.431285 0.430956 2 O -0.102496 -0.060290 -0.052999 -0.051217 3 C 0.453774 0.006770 -0.006283 0.008707 4 C -0.304421 0.014023 0.014007 0.007621 5 C -0.014917 0.002557 0.001309 -0.001143 6 C -0.007754 0.001266 0.000887 0.000431 7 C 0.014945 0.000421 -0.000016 -0.000106 8 C 0.132116 0.000640 -0.001696 -0.002832 9 C 0.010602 0.006594 -0.007776 -0.015896 10 H 0.000451 -0.000001 0.000017 0.000010 11 H 0.000010 0.000000 0.000000 0.000000 12 H 0.000013 0.000000 0.000000 0.000000 13 N 0.000073 0.000002 -0.000002 0.000000 14 O -0.000020 0.000000 -0.000002 -0.000001 15 O 0.000019 0.000000 0.000000 0.000000 16 N 0.003550 -0.000722 -0.000270 0.001362 17 O 0.009076 0.002857 -0.001813 -0.002281 18 O -0.000594 -0.000043 0.000081 0.000035 19 O 8.296887 0.003787 -0.010619 -0.010637 20 H 0.003787 0.506853 -0.025560 -0.025514 21 H -0.010619 -0.025560 0.511675 -0.026445 22 H -0.010637 -0.025514 -0.026445 0.516281 Mulliken charges: 1 1 C -0.258388 2 O -0.303565 3 C 0.708524 4 C 0.604009 5 C 0.007951 6 C 0.033548 7 C -0.210507 8 C -0.182401 9 C -0.548057 10 H 0.184638 11 H 0.145821 12 H 0.175994 13 N 0.034253 14 O -0.103518 15 O -0.119889 16 N -0.067222 17 O -0.043138 18 O -0.124913 19 O -0.449915 20 H 0.171887 21 H 0.174219 22 H 0.170671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258388 2 O -0.303565 3 C 0.708524 4 C 0.604009 5 C 0.007951 6 C 0.033548 7 C -0.034513 8 C -0.036581 9 C -0.363418 13 N 0.034253 14 O -0.103518 15 O -0.119889 16 N -0.067222 17 O -0.043138 18 O -0.124913 19 O -0.449915 Electronic spatial extent (au): = 3194.2430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6324 Y= 4.8147 Z= -0.0192 Tot= 5.0839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.8699 YY= -88.1224 ZZ= -91.1006 XY= -15.0453 XZ= 3.5639 YZ= -1.4694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5056 YY= 3.2419 ZZ= 0.2637 XY= -15.0453 XZ= 3.5639 YZ= -1.4694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.0036 YYY= 27.9487 ZZZ= 0.2859 XYY= -9.2570 XXY= -17.0365 XXZ= -3.4892 XZZ= 4.8936 YZZ= -7.0224 YYZ= 0.0258 XYZ= -0.3562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2663.3496 YYYY= -1133.5060 ZZZZ= -160.5800 XXXY= -171.8694 XXXZ= 36.8042 YYYX= -43.1517 YYYZ= -0.6953 ZZZX= -1.5457 ZZZY= 3.4004 XXYY= -637.5025 XXZZ= -456.3890 YYZZ= -247.6185 XXYZ= -14.8162 YYXZ= 1.1457 ZZXY= 8.7042 N-N= 1.155833379870D+03 E-N=-4.347767031825D+03 KE= 8.668976090217D+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 0.006370576 0.000752058 -0.021843044 2 8 0.029728247 -0.017120907 0.011017144 3 6 0.001217626 0.015340001 -0.147982656 4 6 -0.025279986 -0.002038783 0.046952718 5 6 -0.041770838 -0.000242925 0.000976979 6 6 -0.032404353 -0.011060507 0.022242920 7 6 0.008492222 -0.009185243 0.061667533 8 6 0.054558934 0.000768697 0.017449129 9 6 0.061942879 0.005625478 -0.022441941 10 1 -0.018499139 -0.001135959 0.000093762 11 1 -0.013220367 0.000503735 -0.005605774 12 1 -0.009081441 0.000418596 -0.012328338 13 7 -0.007038107 0.013408939 0.006703601 14 8 0.016153736 -0.009645025 0.019631465 15 8 -0.007543319 0.010065386 -0.017178226 16 7 -0.006339410 0.010347812 -0.005216466 17 8 -0.024415543 -0.015611740 0.055626201 18 8 0.002834486 0.007335060 -0.028420128 19 8 -0.002103537 0.001051123 -0.000471369 20 1 0.014900075 0.001327349 0.011349458 21 1 -0.003410378 -0.016235527 0.004031950 22 1 -0.005092365 0.015332381 0.003745083 ------------------------------------------------------------------- Cartesian Forces: Max 0.147982656 RMS 0.027518809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.134300919 RMS 0.029226583 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 --- 0.00579 0.00635 0.00644 0.00644 0.01538 Eigenvalues --- 0.02059 0.02072 0.02122 0.02350 0.02479 Eigenvalues --- 0.02656 0.02714 0.02784 0.02805 0.02860 Eigenvalues --- 0.02864 0.02872 0.10267 0.10628 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22083 0.23467 0.24907 0.24986 0.24993 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31964 0.31969 Eigenvalues --- 0.32073 0.33194 0.33265 0.33315 0.34102 Eigenvalues --- 0.34658 0.43742 0.49117 0.49797 0.50740 Eigenvalues --- 0.50875 0.54462 0.55800 0.56031 0.56938 Eigenvalues --- 0.94196 0.94209 0.94746 0.95457 0.97765 RFO step: Lambda=-1.71731455D-01 EMin= 5.78987764D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.23900542 RMS(Int)= 0.00889793 Iteration 2 RMS(Cart)= 0.01600011 RMS(Int)= 0.00047169 Iteration 3 RMS(Cart)= 0.00011035 RMS(Int)= 0.00046757 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00046757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66764 0.00270 0.00000 0.00256 0.00256 2.67021 R2 2.10711 -0.01769 0.00000 -0.02079 -0.02079 2.08632 R3 2.10910 -0.01659 0.00000 -0.01954 -0.01954 2.08956 R4 2.10900 -0.01602 0.00000 -0.01886 -0.01886 2.09014 R5 2.59125 -0.04131 0.00000 -0.03520 -0.03520 2.55605 R6 2.58993 0.13430 0.00000 0.11421 0.11421 2.70414 R7 2.29547 -0.00138 0.00000 -0.00069 -0.00069 2.29478 R8 2.55628 0.10532 0.00000 0.08689 0.08702 2.64329 R9 2.54932 0.05680 0.00000 0.04617 0.04624 2.59556 R10 2.56129 0.05495 0.00000 0.04572 0.04579 2.60708 R11 2.79534 0.01877 0.00000 0.02095 0.02095 2.81629 R12 2.53678 0.03562 0.00000 0.02713 0.02707 2.56384 R13 2.80459 0.00296 0.00000 0.00334 0.00334 2.80793 R14 2.53191 0.03799 0.00000 0.02782 0.02768 2.55959 R15 2.08503 -0.01370 0.00000 -0.01570 -0.01570 2.06932 R16 2.53598 0.03758 0.00000 0.02847 0.02841 2.56439 R17 2.08712 -0.01435 0.00000 -0.01649 -0.01649 2.07063 R18 2.08589 -0.01531 0.00000 -0.01757 -0.01757 2.06832 R19 2.30515 -0.02202 0.00000 -0.01131 -0.01131 2.29384 R20 2.31052 -0.02081 0.00000 -0.01081 -0.01081 2.29971 R21 2.31057 -0.04213 0.00000 -0.02189 -0.02189 2.28868 R22 2.30819 -0.01749 0.00000 -0.00904 -0.00904 2.29915 A1 1.88211 -0.00946 0.00000 -0.01634 -0.01632 1.86579 A2 1.92076 0.00294 0.00000 0.00500 0.00500 1.92576 A3 1.92318 0.00342 0.00000 0.00592 0.00593 1.92911 A4 1.89886 0.00356 0.00000 0.00630 0.00631 1.90517 A5 1.89674 0.00396 0.00000 0.00716 0.00718 1.90392 A6 1.94090 -0.00456 0.00000 -0.00828 -0.00828 1.93262 A7 2.06086 -0.02176 0.00000 -0.02985 -0.02985 2.03101 A8 2.15427 0.03036 0.00000 0.04144 0.04129 2.19556 A9 2.05736 -0.01746 0.00000 -0.02417 -0.02433 2.03303 A10 2.07087 -0.01328 0.00000 -0.01844 -0.01859 2.05228 A11 2.16140 0.10190 0.00000 0.13770 0.13736 2.29876 A12 2.06162 -0.08239 0.00000 -0.11518 -0.11533 1.94629 A13 2.06011 -0.01961 0.00000 -0.02280 -0.02268 2.03744 A14 2.10361 -0.01709 0.00000 -0.01905 -0.01888 2.08474 A15 2.10995 0.06481 0.00000 0.08677 0.08670 2.19665 A16 2.06914 -0.04770 0.00000 -0.06766 -0.06777 2.00136 A17 2.10122 0.01643 0.00000 0.02251 0.02246 2.12367 A18 2.13619 0.01200 0.00000 0.01641 0.01635 2.15254 A19 2.04565 -0.02853 0.00000 -0.03921 -0.03924 2.00640 A20 2.08200 0.00238 0.00000 -0.00145 -0.00166 2.08034 A21 2.12561 -0.00823 0.00000 -0.01159 -0.01151 2.11409 A22 2.07549 0.00581 0.00000 0.01290 0.01298 2.08846 A23 2.10121 -0.00065 0.00000 -0.00616 -0.00634 2.09487 A24 2.08780 0.00085 0.00000 0.00400 0.00409 2.09189 A25 2.09416 -0.00021 0.00000 0.00215 0.00223 2.09639 A26 2.11800 0.01844 0.00000 0.02668 0.02669 2.14468 A27 2.13805 -0.02009 0.00000 -0.03233 -0.03240 2.10565 A28 2.02710 0.00160 0.00000 0.00552 0.00547 2.03258 A29 2.01677 0.01702 0.00000 0.02306 0.02301 2.03978 A30 2.03746 -0.00539 0.00000 -0.00769 -0.00774 2.02972 A31 2.22555 -0.01206 0.00000 -0.01685 -0.01690 2.20864 A32 2.01920 0.02628 0.00000 0.03611 0.03523 2.05443 A33 1.99905 0.00493 0.00000 0.00680 0.00592 2.00498 A34 2.26492 -0.03114 0.00000 -0.04268 -0.04356 2.22136 D1 3.07384 0.00031 0.00000 0.00071 0.00070 3.07454 D2 -1.14044 0.00067 0.00000 0.00147 0.00146 -1.13898 D3 1.00612 -0.00079 0.00000 -0.00160 -0.00158 1.00454 D4 -2.98719 0.00464 0.00000 0.01375 0.01372 -2.97347 D5 0.11394 -0.00709 0.00000 -0.02111 -0.02108 0.09287 D6 -0.01948 -0.01136 0.00000 -0.03395 -0.03373 -0.05321 D7 3.11102 -0.02217 0.00000 -0.06496 -0.06520 3.04582 D8 -3.12031 0.00054 0.00000 0.00128 0.00151 -3.11880 D9 0.01019 -0.01027 0.00000 -0.02974 -0.02995 -0.01976 D10 3.10744 -0.01610 0.00000 -0.04611 -0.04779 3.05965 D11 -0.00025 -0.01588 0.00000 -0.04689 -0.04833 -0.04859 D12 -0.02307 -0.00492 0.00000 -0.01457 -0.01454 -0.03761 D13 -3.13076 -0.00470 0.00000 -0.01535 -0.01509 3.13734 D14 -3.11756 0.01435 0.00000 0.04194 0.03945 -3.07810 D15 0.01444 0.00835 0.00000 0.02484 0.02289 0.03733 D16 0.01360 0.00499 0.00000 0.01384 0.01432 0.02792 D17 -3.13759 -0.00100 0.00000 -0.00326 -0.00225 -3.13983 D18 0.01696 0.00125 0.00000 0.00413 0.00405 0.02101 D19 3.14074 -0.00568 0.00000 -0.01603 -0.01627 3.12447 D20 3.12543 0.00318 0.00000 0.00783 0.00743 3.13286 D21 -0.03397 -0.00375 0.00000 -0.01233 -0.01289 -0.04687 D22 -0.78540 -0.04079 0.00000 -0.13217 -0.13230 -0.91770 D23 2.35316 -0.01854 0.00000 -0.05991 -0.06011 2.29305 D24 2.38944 -0.04110 0.00000 -0.13378 -0.13359 2.25585 D25 -0.75519 -0.01885 0.00000 -0.06152 -0.06139 -0.81658 D26 -0.00061 0.00306 0.00000 0.00825 0.00842 0.00781 D27 3.12597 -0.00094 0.00000 -0.00299 -0.00278 3.12319 D28 -3.12530 0.00926 0.00000 0.02687 0.02665 -3.09865 D29 0.00129 0.00526 0.00000 0.01563 0.01545 0.01673 D30 -0.62693 -0.00659 0.00000 -0.02223 -0.02246 -0.64939 D31 2.59654 -0.00084 0.00000 -0.00355 -0.00378 2.59276 D32 2.49739 -0.01289 0.00000 -0.04121 -0.04098 2.45641 D33 -0.56233 -0.00714 0.00000 -0.02253 -0.02230 -0.58463 D34 -0.00897 -0.00352 0.00000 -0.00963 -0.00956 -0.01853 D35 3.13665 -0.00184 0.00000 -0.00476 -0.00505 3.13159 D36 -3.13599 0.00048 0.00000 0.00148 0.00168 -3.13431 D37 0.00963 0.00216 0.00000 0.00635 0.00619 0.01582 D38 0.00236 -0.00078 0.00000 -0.00174 -0.00226 0.00010 D39 -3.13022 0.00498 0.00000 0.01454 0.01387 -3.11635 D40 3.13992 -0.00246 0.00000 -0.00662 -0.00678 3.13314 D41 0.00734 0.00329 0.00000 0.00965 0.00935 0.01669 Item Value Threshold Converged? Maximum Force 0.134301 0.000450 NO RMS Force 0.029227 0.000300 NO Maximum Displacement 0.878855 0.001800 NO RMS Displacement 0.242007 0.001200 NO Predicted change in Energy=-8.358056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.254586 -0.014853 -0.218562 2 8 0 0.038935 -0.001536 1.177835 3 6 0 1.144644 0.032387 1.956164 4 6 0 1.174416 -0.142970 3.376033 5 6 0 0.151962 -0.326684 4.312725 6 6 0 0.475966 -0.569519 5.631576 7 6 0 1.765089 -0.611685 6.052400 8 6 0 2.759536 -0.401279 5.157185 9 6 0 2.462121 -0.173353 3.852927 10 1 0 3.311094 -0.035082 3.176117 11 1 0 3.804190 -0.423537 5.487075 12 1 0 2.011602 -0.788214 7.104625 13 7 0 -0.538995 -0.756211 6.700631 14 8 0 -1.538446 -0.070583 6.634040 15 8 0 -0.231904 -1.503075 7.611048 16 7 0 -1.309548 -0.326443 4.021125 17 8 0 -1.762915 0.619595 3.415918 18 8 0 -1.926214 -1.261908 4.495348 19 8 0 2.208053 0.148799 1.381494 20 1 0 -0.736274 -0.113209 -0.695441 21 1 0 0.721632 0.932988 -0.544359 22 1 0 0.881716 -0.879409 -0.505970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413013 0.000000 3 C 2.350291 1.352604 0.000000 4 C 3.712630 2.478185 1.430967 0.000000 5 C 4.543163 3.153733 2.582195 1.398769 0.000000 6 C 5.880542 4.511032 3.783923 2.399427 1.379607 7 C 6.477870 5.207041 4.192724 2.780562 2.389534 8 C 5.943295 4.837013 3.611437 2.398297 2.741919 9 C 4.634151 3.613512 2.318574 1.373511 2.360457 10 H 4.567986 3.834225 2.487236 2.148720 3.370019 11 H 6.732088 5.738012 4.443916 3.383921 3.837610 12 H 7.570618 6.295802 5.285041 3.875515 3.386145 13 N 7.003900 5.604000 5.095733 3.790091 2.522699 14 O 7.083518 5.680059 5.393709 4.240220 2.882979 15 O 7.984628 6.611673 6.019157 4.665081 3.522810 16 N 4.529741 3.163585 3.227365 2.572914 1.490315 17 O 4.205030 2.939640 3.305994 3.034965 2.316562 18 O 5.341533 4.056629 4.189609 3.481206 2.286222 19 O 2.530414 2.183839 1.214346 2.265330 3.611885 20 H 1.104034 2.030414 3.254237 4.497614 5.090802 21 H 1.105748 2.074936 2.691214 4.090498 5.050006 22 H 1.106053 2.077532 2.638674 3.962066 4.904882 6 7 8 9 10 6 C 0.000000 7 C 1.356728 0.000000 8 C 2.338385 1.354476 0.000000 9 C 2.695432 2.348546 1.357017 0.000000 10 H 3.788516 3.315963 2.088767 1.094508 0.000000 11 H 3.334557 2.124365 1.095730 2.129362 2.394696 12 H 2.139131 1.095038 2.121709 3.339845 4.205837 13 N 1.485893 2.397893 3.659031 4.178018 5.269289 14 O 2.304718 3.397711 4.556655 4.873365 5.956218 15 O 2.300200 2.685506 4.022948 4.811383 5.863144 16 N 2.416753 3.696056 4.225361 3.778519 4.706300 17 O 3.366856 4.573172 4.952449 4.320957 5.121687 18 O 2.746066 4.058684 4.809881 4.566742 5.538489 19 O 4.645353 4.753096 3.855199 2.505257 2.114517 20 H 6.458242 7.213782 6.823262 5.560665 5.601451 21 H 6.360821 6.855074 6.200074 4.856893 4.635128 22 H 6.158744 6.623008 5.985494 4.690008 4.491383 11 12 13 14 15 11 H 0.000000 12 H 2.441890 0.000000 13 N 4.521796 2.582591 0.000000 14 O 5.475752 3.652298 1.213846 0.000000 15 O 4.686867 2.408487 1.216952 2.171090 0.000000 16 N 5.320596 4.555353 2.821029 2.635371 3.928527 17 O 6.030793 5.462185 3.765655 3.298945 4.944577 18 O 5.875705 4.747537 2.653937 2.478634 3.554777 19 O 4.441961 5.802656 6.054629 6.455511 6.891257 20 H 7.676954 8.297438 7.426591 7.373370 8.437054 21 H 6.908003 7.945660 7.545359 7.592398 8.564712 22 H 6.683207 7.694551 7.346339 7.582290 8.216757 16 17 18 19 20 16 N 0.000000 17 O 1.211118 0.000000 18 O 1.216659 2.175291 0.000000 19 O 4.423463 4.486549 5.364545 0.000000 20 H 4.756061 4.300497 5.447913 3.612668 0.000000 21 H 5.153203 4.685614 6.101418 2.556034 1.800790 22 H 5.059842 4.962086 5.748387 2.525648 1.800237 21 22 21 H 0.000000 22 H 1.819858 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 4.153761 -0.891790 0.326402 2 8 0 2.760505 -0.821284 0.101739 3 6 0 2.237712 0.417453 -0.045760 4 6 0 0.843753 0.738191 -0.086672 5 6 0 -0.298331 -0.068552 -0.049744 6 6 0 -1.544584 0.521707 -0.007759 7 6 0 -1.695337 1.869917 -0.025484 8 6 0 -0.595135 2.656878 -0.095149 9 6 0 0.640203 2.096009 -0.124513 10 1 0 1.488700 2.786653 -0.156308 11 1 0 -0.704761 3.746836 -0.119607 12 1 0 -2.689529 2.328633 -0.009041 13 7 0 -2.813671 -0.250886 0.012154 14 8 0 -2.851151 -1.261775 -0.658757 15 8 0 -3.742953 0.254282 0.613994 16 7 0 -0.313986 -1.558272 -0.010635 17 8 0 0.319701 -2.150520 -0.855910 18 8 0 -1.037432 -2.040336 0.840540 19 8 0 3.027827 1.339263 -0.070680 20 1 0 4.398687 -1.955429 0.492454 21 1 0 4.704920 -0.526572 -0.559893 22 1 0 4.431360 -0.311941 1.226439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9842435 0.4162048 0.3067308 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 1130.7292394522 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= 1.12D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.68D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999268 0.011332 -0.005495 0.036130 Ang= 4.39 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) = -869.009242875 A.U. after 18 cycles NFock= 18 Conv=0.20D-08 -V/T= 2.0030 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 0.001970255 0.001596934 -0.018421705 2 8 -0.010562179 -0.005964108 0.045540980 3 6 0.010407439 0.005514641 -0.095350065 4 6 -0.028759386 -0.001492436 0.035876911 5 6 -0.011042768 -0.000356149 -0.003796262 6 6 -0.017322405 -0.005626952 0.007431766 7 6 0.010540789 -0.005067718 0.035824426 8 6 0.030496246 0.000264406 0.008943321 9 6 0.035057330 0.001948701 -0.008972467 10 1 -0.013479334 -0.000584286 0.001526880 11 1 -0.008564327 0.000614263 -0.003259512 12 1 -0.007211420 -0.000095578 -0.007610055 13 7 -0.004184213 0.011277248 0.006924460 14 8 0.010396624 -0.004922333 0.008315799 15 8 -0.005903006 0.003996619 -0.010281052 16 7 -0.003490190 -0.001494256 -0.002304547 17 8 0.006086647 -0.008865298 0.003717021 18 8 0.004446048 0.005356086 -0.020022272 19 8 -0.001762683 0.003098908 0.001087077 20 1 0.008150263 0.001186661 0.008878781 21 1 -0.001777186 -0.010775756 0.002902385 22 1 -0.003492542 0.010390400 0.003048129 ------------------------------------------------------------------- Cartesian Forces: Max 0.095350065 RMS 0.017462626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060657770 RMS 0.014826948 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= -3.11D-02 DEPred=-8.36D-02 R= 3.72D-01 Trust test= 3.72D-01 RLast= 3.89D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.00660 0.00666 0.00793 0.01538 Eigenvalues --- 0.02053 0.02072 0.02136 0.02380 0.02515 Eigenvalues --- 0.02670 0.02751 0.02804 0.02849 0.02864 Eigenvalues --- 0.02873 0.02927 0.10233 0.10688 0.15845 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.22088 0.23072 0.23544 0.24894 0.24977 Eigenvalues --- 0.24981 0.24986 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31202 0.31967 0.32036 Eigenvalues --- 0.32910 0.33224 0.33298 0.34096 0.34503 Eigenvalues --- 0.38716 0.43734 0.48225 0.49484 0.50752 Eigenvalues --- 0.53816 0.54335 0.55850 0.56926 0.92296 Eigenvalues --- 0.93944 0.94491 0.95349 0.97753 1.03877 RFO step: Lambda=-4.88039896D-02 EMin= 5.78816532D-03 Quartic linear search produced a step of -0.15404. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.14324700 RMS(Int)= 0.00738916 Iteration 2 RMS(Cart)= 0.01048335 RMS(Int)= 0.00178785 Iteration 3 RMS(Cart)= 0.00009679 RMS(Int)= 0.00178636 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00178636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67021 0.00427 -0.00039 0.00802 0.00763 2.67783 R2 2.08632 -0.01125 0.00320 -0.03539 -0.03219 2.05413 R3 2.08956 -0.01084 0.00301 -0.03383 -0.03082 2.05874 R4 2.09014 -0.01089 0.00291 -0.03347 -0.03057 2.05957 R5 2.55605 -0.01938 0.00542 -0.04993 -0.04451 2.51155 R6 2.70414 0.05247 -0.01759 0.14861 0.13101 2.83515 R7 2.29478 -0.00176 0.00011 -0.00175 -0.00164 2.29314 R8 2.64329 -0.00514 -0.01340 0.05496 0.04152 2.68481 R9 2.59556 0.02727 -0.00712 0.06528 0.05816 2.65372 R10 2.60708 0.01926 -0.00705 0.05494 0.04785 2.65493 R11 2.81629 -0.00327 -0.00323 0.00827 0.00505 2.82133 R12 2.56384 0.02592 -0.00417 0.04997 0.04580 2.60965 R13 2.80793 0.00206 -0.00051 0.00599 0.00547 2.81340 R14 2.55959 0.03108 -0.00426 0.05737 0.05315 2.61274 R15 2.06932 -0.00892 0.00242 -0.02706 -0.02464 2.04468 R16 2.56439 0.02694 -0.00438 0.05295 0.04861 2.61300 R17 2.07063 -0.00916 0.00254 -0.02808 -0.02554 2.04509 R18 2.06832 -0.01147 0.00271 -0.03307 -0.03037 2.03795 R19 2.29384 -0.01179 0.00174 -0.01697 -0.01523 2.27861 R20 2.29971 -0.01164 0.00167 -0.01657 -0.01491 2.28480 R21 2.28868 -0.01106 0.00337 -0.02461 -0.02124 2.26744 R22 2.29915 -0.01418 0.00139 -0.01699 -0.01560 2.28356 A1 1.86579 -0.00597 0.00251 -0.02825 -0.02572 1.84007 A2 1.92576 0.00151 -0.00077 0.00742 0.00667 1.93243 A3 1.92911 0.00052 -0.00091 0.00455 0.00365 1.93276 A4 1.90517 0.00314 -0.00097 0.01496 0.01402 1.91920 A5 1.90392 0.00367 -0.00111 0.01721 0.01612 1.92004 A6 1.93262 -0.00287 0.00128 -0.01581 -0.01452 1.91810 A7 2.03101 -0.00534 0.00460 -0.03138 -0.02679 2.00422 A8 2.19556 -0.06066 -0.00636 -0.11711 -0.12361 2.07195 A9 2.03303 0.03021 0.00375 0.05729 0.06090 2.09393 A10 2.05228 0.03057 0.00286 0.06175 0.06447 2.11675 A11 2.29876 -0.04334 -0.02116 -0.01469 -0.03577 2.26299 A12 1.94629 0.03731 0.01777 0.01832 0.03611 1.98240 A13 2.03744 0.00598 0.00349 -0.00414 -0.00075 2.03669 A14 2.08474 0.00870 0.00291 0.00283 0.00561 2.09035 A15 2.19665 -0.04236 -0.01335 -0.04325 -0.05655 2.14011 A16 2.00136 0.03365 0.01044 0.04029 0.05079 2.05215 A17 2.12367 -0.00488 -0.00346 0.00099 -0.00262 2.12105 A18 2.15254 0.00996 -0.00252 0.03443 0.03182 2.18436 A19 2.00640 -0.00517 0.00605 -0.03636 -0.03035 1.97605 A20 2.08034 -0.00122 0.00026 0.00118 0.00145 2.08179 A21 2.11409 -0.00493 0.00177 -0.02614 -0.02439 2.08970 A22 2.08846 0.00612 -0.00200 0.02468 0.02266 2.11112 A23 2.09487 -0.00191 0.00098 -0.00149 -0.00048 2.09439 A24 2.09189 0.00158 -0.00063 0.00338 0.00272 2.09461 A25 2.09639 0.00034 -0.00034 -0.00183 -0.00221 2.09418 A26 2.14468 -0.00661 -0.00411 0.00117 -0.00295 2.14174 A27 2.10565 -0.00420 0.00499 -0.03640 -0.03140 2.07425 A28 2.03258 0.01080 -0.00084 0.03515 0.03431 2.06689 A29 2.03978 0.00717 -0.00354 0.03163 0.02809 2.06788 A30 2.02972 -0.00194 0.00119 -0.00924 -0.00804 2.02168 A31 2.20864 -0.00528 0.00260 -0.02291 -0.02030 2.18834 A32 2.05443 -0.00695 -0.00543 0.01072 -0.00472 2.04972 A33 2.00498 0.01109 -0.00091 0.03513 0.02421 2.02919 A34 2.22136 -0.00292 0.00671 -0.02912 -0.03261 2.18875 D1 3.07454 0.00009 -0.00011 0.00099 0.00089 3.07544 D2 -1.13898 0.00117 -0.00022 0.00639 0.00615 -1.13283 D3 1.00454 -0.00108 0.00024 -0.00545 -0.00521 0.99934 D4 -2.97347 -0.00399 -0.00211 -0.03943 -0.04150 -3.01497 D5 0.09287 -0.00036 0.00325 -0.00484 -0.00163 0.09123 D6 -0.05321 0.00155 0.00520 0.01645 0.02157 -0.03164 D7 3.04582 0.00046 0.01004 0.00100 0.01116 3.05698 D8 -3.11880 -0.00204 -0.00023 -0.01821 -0.01856 -3.13736 D9 -0.01976 -0.00313 0.00461 -0.03365 -0.02897 -0.04873 D10 3.05965 0.00172 0.00736 0.00565 0.01350 3.07316 D11 -0.04859 0.00148 0.00745 0.00992 0.01759 -0.03100 D12 -0.03761 0.00233 0.00224 0.02133 0.02351 -0.01410 D13 3.13734 0.00209 0.00232 0.02560 0.02759 -3.11825 D14 -3.07810 0.00164 -0.00608 0.01012 0.00462 -3.07349 D15 0.03733 0.00140 -0.00353 0.00662 0.00359 0.04092 D16 0.02792 -0.00075 -0.00221 -0.00318 -0.00545 0.02247 D17 -3.13983 -0.00099 0.00035 -0.00668 -0.00647 3.13688 D18 0.02101 -0.00304 -0.00062 -0.02903 -0.02957 -0.00856 D19 3.12447 -0.00622 0.00251 -0.06108 -0.05888 3.06560 D20 3.13286 -0.00420 -0.00114 -0.03432 -0.03540 3.09745 D21 -0.04687 -0.00738 0.00199 -0.06637 -0.06470 -0.11157 D22 -0.91770 0.00208 0.02038 0.05480 0.07436 -0.84334 D23 2.29305 -0.01531 0.00926 -0.18309 -0.17289 2.12017 D24 2.25585 0.00219 0.02058 0.05943 0.07906 2.33491 D25 -0.81658 -0.01520 0.00946 -0.17846 -0.16819 -0.98476 D26 0.00781 0.00173 -0.00130 0.01740 0.01603 0.02384 D27 3.12319 0.00074 0.00043 0.00534 0.00596 3.12915 D28 -3.09865 0.00435 -0.00410 0.04554 0.04088 -3.05777 D29 0.01673 0.00336 -0.00238 0.03348 0.03081 0.04754 D30 -0.64939 -0.00411 0.00346 -0.05056 -0.04703 -0.69642 D31 2.59276 -0.00326 0.00058 -0.04392 -0.04326 2.54950 D32 2.45641 -0.00713 0.00631 -0.08002 -0.07378 2.38263 D33 -0.58463 -0.00627 0.00343 -0.07337 -0.07001 -0.65463 D34 -0.01853 0.00029 0.00147 0.00149 0.00282 -0.01571 D35 3.13159 -0.00046 0.00078 -0.00687 -0.00605 3.12554 D36 -3.13431 0.00143 -0.00026 0.01414 0.01374 -3.12056 D37 0.01582 0.00068 -0.00095 0.00578 0.00487 0.02069 D38 0.00010 -0.00059 0.00035 -0.00852 -0.00795 -0.00785 D39 -3.11635 -0.00016 -0.00214 -0.00417 -0.00602 -3.12237 D40 3.13314 0.00017 0.00104 -0.00011 0.00094 3.13409 D41 0.01669 0.00060 -0.00144 0.00424 0.00288 0.01957 Item Value Threshold Converged? Maximum Force 0.060658 0.000450 NO RMS Force 0.014827 0.000300 NO Maximum Displacement 0.709548 0.001800 NO RMS Displacement 0.145964 0.001200 NO Predicted change in Energy=-3.152322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121373 0.000359 -0.147080 2 8 0 0.047376 -0.017242 1.267926 3 6 0 1.221411 0.031669 1.888917 4 6 0 1.257224 -0.147876 3.378001 5 6 0 0.188417 -0.339780 4.294147 6 6 0 0.466360 -0.569437 5.652023 7 6 0 1.762820 -0.624297 6.124512 8 6 0 2.811537 -0.421011 5.246756 9 6 0 2.556985 -0.184576 3.908374 10 1 0 3.394511 -0.047337 3.242983 11 1 0 3.831698 -0.446582 5.607047 12 1 0 1.943313 -0.791372 7.178184 13 7 0 -0.555945 -0.693953 6.727140 14 8 0 -1.509748 0.043303 6.701808 15 8 0 -0.290214 -1.464491 7.620166 16 7 0 -1.242762 -0.355268 3.869301 17 8 0 -1.617380 0.533684 3.155763 18 8 0 -1.864080 -1.360964 4.119871 19 8 0 2.240631 0.181793 1.247681 20 1 0 -0.903236 -0.113646 -0.491671 21 1 0 0.529315 0.946892 -0.499977 22 1 0 0.731640 -0.825647 -0.511939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417048 0.000000 3 C 2.314378 1.329052 0.000000 4 C 3.706524 2.435819 1.500296 0.000000 5 C 4.454738 3.046627 2.643895 1.420739 0.000000 6 C 5.837232 4.438556 3.884894 2.444250 1.404928 7 C 6.512865 5.186299 4.320148 2.833007 2.431035 8 C 6.042185 4.861554 3.742794 2.445964 2.791921 9 C 4.734249 3.646657 2.430787 1.404287 2.404792 10 H 4.712561 3.886524 2.561660 2.143906 3.386666 11 H 6.861213 5.773509 4.568021 3.418448 3.874095 12 H 7.589848 6.254999 5.401378 3.914869 3.406063 13 N 6.942315 5.533982 5.205183 3.847404 2.568846 14 O 7.040573 5.652909 5.533831 4.329016 2.971085 15 O 7.914878 6.523760 6.113159 4.703616 3.543510 16 N 4.256601 2.923332 3.184932 2.556231 1.492986 17 O 3.770473 2.576598 3.148912 2.962644 2.306460 18 O 4.899193 3.686847 4.054236 3.429940 2.299115 19 O 2.543527 2.202361 1.213479 2.369395 3.710064 20 H 1.086998 2.002283 3.194126 4.432056 4.913950 21 H 1.089439 2.070580 2.650179 4.094763 4.975476 22 H 1.089878 2.071148 2.595953 3.983370 4.861031 6 7 8 9 10 6 C 0.000000 7 C 1.380965 0.000000 8 C 2.384560 1.382601 0.000000 9 C 2.749390 2.394852 1.382738 0.000000 10 H 3.827549 3.361325 2.120047 1.078438 0.000000 11 H 3.367880 2.140002 1.082216 2.139867 2.437074 12 H 2.135372 1.081997 2.149742 3.381782 4.259738 13 N 1.488787 2.396807 3.688627 4.230277 5.306935 14 O 2.320021 3.389493 4.583259 4.938979 6.001953 15 O 2.290657 2.675417 4.042620 4.849961 5.894510 16 N 2.478924 3.767211 4.282411 3.803780 4.689498 17 O 3.433681 4.645444 4.989890 4.302051 5.046210 18 O 2.899130 4.208998 4.900487 4.579785 5.490658 19 O 4.807350 4.966041 4.084349 2.704366 2.316283 20 H 6.310984 7.151399 6.842775 5.598086 5.694091 21 H 6.336429 6.919106 6.332823 4.982492 4.817426 22 H 6.174985 6.719103 6.136145 4.825145 4.668628 11 12 13 14 15 11 H 0.000000 12 H 2.480595 0.000000 13 N 4.535109 2.541499 0.000000 14 O 5.474443 3.584305 1.205789 0.000000 15 O 4.698823 2.374253 1.209064 2.145713 0.000000 16 N 5.364536 4.614105 2.958660 2.872845 4.025756 17 O 6.054929 5.533008 3.922815 3.581410 5.068034 18 O 5.957321 4.916701 2.992319 2.960391 3.839249 19 O 4.682993 6.017168 6.213875 6.620576 7.051523 20 H 7.728183 8.209070 7.250422 7.220709 8.246362 21 H 7.081190 7.998445 7.490086 7.539228 8.510177 22 H 6.869937 7.785070 7.353876 7.603752 8.220914 16 17 18 19 20 16 N 0.000000 17 O 1.199880 0.000000 18 O 1.208406 2.140107 0.000000 19 O 4.392648 4.318431 5.241968 0.000000 20 H 4.380838 3.772640 4.872920 3.605070 0.000000 21 H 4.891469 4.259515 5.691883 2.562868 1.782417 22 H 4.828539 4.562643 5.336477 2.527499 1.783305 21 22 21 H 0.000000 22 H 1.784089 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 4.058875 -0.886956 0.244813 2 8 0 2.663762 -0.718642 0.062170 3 6 0 2.263219 0.544047 -0.045356 4 6 0 0.791372 0.833267 -0.075470 5 6 0 -0.309888 -0.063628 -0.039323 6 6 0 -1.620012 0.441834 0.004312 7 6 0 -1.869799 1.799889 0.023227 8 6 0 -0.807758 2.683527 -0.030045 9 6 0 0.488266 2.204434 -0.082565 10 1 0 1.298140 2.916205 -0.105244 11 1 0 -0.990590 3.750187 -0.030969 12 1 0 -2.890774 2.157439 0.045231 13 7 0 -2.858894 -0.382171 -0.047417 14 8 0 -2.890396 -1.326674 -0.796317 15 8 0 -3.794575 0.032265 0.596462 16 7 0 -0.139310 -1.546275 0.001516 17 8 0 0.619761 -2.037461 -0.787319 18 8 0 -0.631541 -2.115316 0.947109 19 8 0 3.082036 1.438965 -0.079854 20 1 0 4.205804 -1.955257 0.381589 21 1 0 4.606482 -0.545585 -0.632951 22 1 0 4.400341 -0.347436 1.128076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9635235 0.4137548 0.3044723 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 1122.6134875373 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= 1.02D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.51D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 -0.007779 -0.001284 -0.023757 Ang= -2.87 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) = -869.027384167 A.U. after 18 cycles NFock= 18 Conv=0.20D-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 -0.004608528 0.000924684 -0.010314041 2 8 -0.000174715 -0.006992528 0.021082908 3 6 0.008723739 0.004060002 -0.031034566 4 6 -0.008617193 -0.002633206 0.020383446 5 6 0.004590953 0.004079912 0.008152421 6 6 0.000594777 0.000377963 -0.007014817 7 6 0.004652603 0.002083231 -0.001202111 8 6 -0.002398889 0.000421206 -0.001308779 9 6 -0.002540589 -0.002143823 0.000988019 10 1 -0.001588199 0.000954533 -0.004930044 11 1 -0.000487158 0.000209411 -0.000351808 12 1 -0.002081855 -0.000978486 -0.000740516 13 7 0.000840576 0.003512448 -0.000476791 14 8 -0.002784412 0.001721501 -0.009082663 15 8 -0.000452254 -0.004337969 -0.001208162 16 7 0.011169452 -0.011728899 -0.024731939 17 8 -0.002073060 0.014880106 0.009667075 18 8 0.000119921 -0.003464616 0.012502082 19 8 -0.005342963 -0.001515895 0.016766560 20 1 0.000040472 0.000221131 0.000926168 21 1 0.001300284 -0.000907974 0.000845819 22 1 0.001117038 0.001257266 0.001081738 ------------------------------------------------------------------- Cartesian Forces: Max 0.031034566 RMS 0.007994141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022182877 RMS 0.006848020 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 2 3 DE= -1.81D-02 DEPred=-3.15D-02 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2901D+00 Trust test= 5.75D-01 RLast= 4.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.00657 0.00771 0.01178 0.01538 Eigenvalues --- 0.02066 0.02076 0.02147 0.02383 0.02513 Eigenvalues --- 0.02696 0.02806 0.02845 0.02865 0.02873 Eigenvalues --- 0.02903 0.02994 0.10213 0.10782 0.15603 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.21306 0.22119 0.23506 0.24888 0.24973 Eigenvalues --- 0.24977 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.27579 0.31967 0.32022 0.32269 Eigenvalues --- 0.33190 0.33288 0.33484 0.34138 0.34846 Eigenvalues --- 0.42721 0.45365 0.48517 0.50021 0.50798 Eigenvalues --- 0.54228 0.55820 0.56918 0.58705 0.81780 Eigenvalues --- 0.94134 0.94839 0.95197 0.95617 0.98544 RFO step: Lambda=-3.02094610D-02 EMin= 5.91620382D-03 Quartic linear search produced a step of -0.15259. Iteration 1 RMS(Cart)= 0.22245525 RMS(Int)= 0.03583293 Iteration 2 RMS(Cart)= 0.04651175 RMS(Int)= 0.01138976 Iteration 3 RMS(Cart)= 0.00670730 RMS(Int)= 0.01002652 Iteration 4 RMS(Cart)= 0.00027374 RMS(Int)= 0.01002465 Iteration 5 RMS(Cart)= 0.00001821 RMS(Int)= 0.01002464 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.01002464 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67783 0.00735 -0.00116 0.01939 0.01823 2.69606 R2 2.05413 -0.00035 0.00491 -0.02024 -0.01532 2.03881 R3 2.05874 -0.00058 0.00470 -0.02011 -0.01540 2.04334 R4 2.05957 -0.00069 0.00466 -0.02044 -0.01578 2.04379 R5 2.51155 -0.00410 0.00679 -0.03121 -0.02442 2.48712 R6 2.83515 0.00026 -0.01999 0.06829 0.04830 2.88345 R7 2.29314 -0.01354 0.00025 -0.01298 -0.01273 2.28041 R8 2.68481 -0.02214 -0.00634 -0.03509 -0.04139 2.64342 R9 2.65372 -0.00741 -0.00887 0.02046 0.01161 2.66532 R10 2.65493 -0.02159 -0.00730 -0.01173 -0.01904 2.63589 R11 2.82133 -0.00810 -0.00077 -0.02257 -0.02334 2.79799 R12 2.60965 0.00058 -0.00699 0.03026 0.02323 2.63288 R13 2.81340 -0.00621 -0.00083 -0.01134 -0.01218 2.80122 R14 2.61274 0.00121 -0.00811 0.03879 0.03066 2.64340 R15 2.04468 -0.00092 0.00376 -0.01714 -0.01338 2.03130 R16 2.61300 0.00005 -0.00742 0.03243 0.02502 2.63802 R17 2.04509 -0.00058 0.00390 -0.01678 -0.01289 2.03221 R18 2.03795 0.00193 0.00463 -0.01436 -0.00973 2.02822 R19 2.27861 0.00345 0.00232 -0.00567 -0.00335 2.27527 R20 2.28480 0.00177 0.00227 -0.00707 -0.00480 2.28000 R21 2.26744 0.00593 0.00324 -0.00419 -0.00095 2.26650 R22 2.28356 0.00541 0.00238 -0.00520 -0.00282 2.28074 A1 1.84007 -0.00017 0.00392 -0.01435 -0.01044 1.82962 A2 1.93243 -0.00103 -0.00102 -0.00192 -0.00298 1.92945 A3 1.93276 -0.00127 -0.00056 -0.00546 -0.00606 1.92670 A4 1.91920 0.00146 -0.00214 0.01697 0.01482 1.93401 A5 1.92004 0.00179 -0.00246 0.02022 0.01775 1.93779 A6 1.91810 -0.00070 0.00222 -0.01463 -0.01248 1.90561 A7 2.00422 0.00489 0.00409 0.00376 0.00785 2.01207 A8 2.07195 -0.01765 0.01886 -0.17176 -0.15292 1.91902 A9 2.09393 0.02173 -0.00929 0.12581 0.11648 2.21041 A10 2.11675 -0.00412 -0.00984 0.04559 0.03574 2.15249 A11 2.26299 -0.00759 0.00546 -0.09889 -0.09346 2.16953 A12 1.98240 0.00325 -0.00551 0.08181 0.07606 2.05846 A13 2.03669 0.00428 0.00011 0.01589 0.01598 2.05267 A14 2.09035 0.00460 -0.00086 0.01900 0.01819 2.10854 A15 2.14011 0.00205 0.00863 -0.06654 -0.05796 2.08215 A16 2.05215 -0.00664 -0.00775 0.04768 0.03993 2.09208 A17 2.12105 0.00213 0.00040 -0.00524 -0.00490 2.11615 A18 2.18436 -0.02218 -0.00486 -0.04860 -0.05344 2.13092 A19 1.97605 0.02000 0.00463 0.05244 0.05695 2.03299 A20 2.08179 -0.00479 -0.00022 -0.00937 -0.00963 2.07216 A21 2.08970 0.00037 0.00372 -0.01922 -0.01548 2.07422 A22 2.11112 0.00443 -0.00346 0.02867 0.02522 2.13634 A23 2.09439 -0.00260 0.00007 0.00076 0.00084 2.09523 A24 2.09461 0.00151 -0.00042 0.00221 0.00178 2.09639 A25 2.09418 0.00109 0.00034 -0.00297 -0.00264 2.09154 A26 2.14174 -0.00361 0.00045 -0.02107 -0.02058 2.12116 A27 2.07425 -0.00317 0.00479 -0.03227 -0.02750 2.04675 A28 2.06689 0.00678 -0.00524 0.05321 0.04793 2.11482 A29 2.06788 -0.01004 -0.00429 -0.01077 -0.02150 2.04637 A30 2.02168 0.00418 0.00123 0.01495 0.00973 2.03141 A31 2.18834 0.00669 0.00310 0.01599 0.01261 2.20095 A32 2.04972 0.00022 0.00072 0.01595 -0.03639 2.01333 A33 2.02919 -0.00580 -0.00369 0.03095 -0.02586 2.00333 A34 2.18875 0.00974 0.00498 0.05095 -0.00285 2.18590 D1 3.07544 0.00017 -0.00014 0.00249 0.00236 3.07779 D2 -1.13283 0.00127 -0.00094 0.01331 0.01233 -1.12050 D3 0.99934 -0.00119 0.00079 -0.01033 -0.00950 0.98984 D4 -3.01497 -0.00105 0.00633 -0.03327 -0.02655 -3.04152 D5 0.09123 -0.00251 0.00025 -0.04384 -0.04397 0.04726 D6 -0.03164 -0.00212 -0.00329 -0.03317 -0.03632 -0.06796 D7 3.05698 -0.00331 -0.00170 -0.06018 -0.06163 2.99535 D8 -3.13736 -0.00119 0.00283 -0.02407 -0.02149 3.12434 D9 -0.04873 -0.00237 0.00442 -0.05107 -0.04680 -0.09553 D10 3.07316 -0.00229 -0.00206 -0.03484 -0.03590 3.03726 D11 -0.03100 -0.00244 -0.00268 -0.04051 -0.04209 -0.07309 D12 -0.01410 -0.00104 -0.00359 -0.00865 -0.01219 -0.02629 D13 -3.11825 -0.00119 -0.00421 -0.01431 -0.01839 -3.13664 D14 -3.07349 0.00152 -0.00070 0.02890 0.02941 -3.04408 D15 0.04092 0.00141 -0.00055 0.02417 0.02477 0.06570 D16 0.02247 0.00011 0.00083 0.00153 0.00208 0.02455 D17 3.13688 0.00001 0.00099 -0.00320 -0.00256 3.13432 D18 -0.00856 0.00126 0.00451 0.00908 0.01365 0.00508 D19 3.06560 0.00111 0.00898 -0.01637 -0.00674 3.05886 D20 3.09745 0.00157 0.00540 0.01207 0.01780 3.11526 D21 -0.11157 0.00142 0.00987 -0.01339 -0.00258 -0.11415 D22 -0.84334 -0.01543 -0.01135 -0.40529 -0.40523 -1.24857 D23 2.12017 0.00926 0.02638 0.15523 0.17018 2.29034 D24 2.33491 -0.01580 -0.01206 -0.41033 -0.41095 1.92396 D25 -0.98476 0.00889 0.02566 0.15020 0.16445 -0.82031 D26 0.02384 -0.00070 -0.00245 -0.00264 -0.00513 0.01870 D27 3.12915 -0.00023 -0.00091 0.00033 -0.00082 3.12833 D28 -3.05777 0.00088 -0.00624 0.02341 0.01799 -3.03978 D29 0.04754 0.00136 -0.00470 0.02637 0.02231 0.06985 D30 -0.69642 0.00523 0.00718 0.11080 0.11777 -0.57865 D31 2.54950 -0.00350 0.00660 -0.08860 -0.08160 2.46790 D32 2.38263 0.00463 0.01126 0.08558 0.09644 2.47907 D33 -0.65463 -0.00409 0.01068 -0.11381 -0.10293 -0.75756 D34 -0.01571 -0.00013 -0.00043 -0.00433 -0.00468 -0.02039 D35 3.12554 0.00031 0.00092 0.00087 0.00196 3.12750 D36 -3.12056 -0.00052 -0.00210 -0.00630 -0.00825 -3.12881 D37 0.02069 -0.00008 -0.00074 -0.00110 -0.00162 0.01907 D38 -0.00785 0.00057 0.00121 0.00520 0.00652 -0.00133 D39 -3.12237 0.00082 0.00092 0.01116 0.01250 -3.10987 D40 3.13409 0.00013 -0.00014 0.00000 -0.00010 3.13399 D41 0.01957 0.00038 -0.00044 0.00597 0.00588 0.02545 Item Value Threshold Converged? Maximum Force 0.022183 0.000450 NO RMS Force 0.006848 0.000300 NO Maximum Displacement 0.795940 0.001800 NO RMS Displacement 0.236579 0.001200 NO Predicted change in Energy=-2.310887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089926 -0.102554 0.052487 2 8 0 0.101721 -0.106624 1.466247 3 6 0 1.344913 0.058623 1.865449 4 6 0 1.431871 -0.107013 3.379791 5 6 0 0.329015 -0.315198 4.214722 6 6 0 0.501379 -0.580433 5.573235 7 6 0 1.771674 -0.640596 6.142364 8 6 0 2.884872 -0.406503 5.328294 9 6 0 2.713210 -0.143263 3.968147 10 1 0 3.555848 0.010326 3.321370 11 1 0 3.874994 -0.434531 5.747044 12 1 0 1.859230 -0.835487 7.195835 13 7 0 -0.646194 -0.703433 6.503444 14 8 0 -1.612136 -0.020084 6.280615 15 8 0 -0.558747 -1.555375 7.353295 16 7 0 -1.033266 -0.291364 3.635152 17 8 0 -1.430071 0.789773 3.300188 18 8 0 -1.732787 -1.223595 3.948612 19 8 0 2.306762 0.254754 1.163594 20 1 0 -1.139072 -0.313534 -0.084565 21 1 0 0.165174 0.862861 -0.362336 22 1 0 0.522782 -0.862533 -0.413052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426696 0.000000 3 C 2.317665 1.316128 0.000000 4 C 3.658803 2.330440 1.525854 0.000000 5 C 4.188666 2.765733 2.586672 1.398836 0.000000 6 C 5.572851 4.153501 3.855855 2.429226 1.394854 7 C 6.390746 4.993990 4.354656 2.834075 2.429599 8 C 6.064317 4.769828 3.818260 2.448993 2.789406 9 C 4.815769 3.616728 2.516811 1.410428 2.403070 10 H 4.897959 3.922518 2.647692 2.128018 3.364000 11 H 6.946854 5.715797 4.659538 3.417602 3.864741 12 H 7.440686 6.037239 5.429269 3.908388 3.391061 13 N 6.502717 5.127272 5.104531 3.798852 2.517938 14 O 6.411981 5.111060 5.314510 4.205747 2.850101 15 O 7.458705 6.098560 6.028712 4.674296 3.489528 16 N 3.709585 2.454887 2.984974 2.485175 1.480634 17 O 3.624886 2.552108 3.208362 3.000212 2.269739 18 O 4.374416 3.282557 3.931397 3.403729 2.268706 19 O 2.665773 2.254861 1.206741 2.409946 3.680450 20 H 1.078889 1.996846 3.179817 4.319046 4.543033 21 H 1.081287 2.070662 2.646055 4.068008 4.729072 22 H 1.081530 2.068926 2.591524 3.972772 4.664055 6 7 8 9 10 6 C 0.000000 7 C 1.393260 0.000000 8 C 2.402350 1.398828 0.000000 9 C 2.767602 2.420960 1.395980 0.000000 10 H 3.840530 3.400733 2.156780 1.073289 0.000000 11 H 3.381239 2.150046 1.075398 2.144540 2.486694 12 H 2.131113 1.074919 2.173402 3.409754 4.313396 13 N 1.482344 2.445489 3.733306 4.245835 5.319042 14 O 2.298113 3.443010 4.612950 4.906251 5.955343 15 O 2.289759 2.781014 4.156808 4.915180 5.969735 16 N 2.488948 3.778328 4.269870 3.764160 4.609711 17 O 3.282484 4.513876 4.915589 4.299244 5.046520 18 O 2.836293 4.175366 4.888142 4.575411 5.466777 19 O 4.837549 5.086858 4.256313 2.861667 2.505186 20 H 5.896865 6.881428 6.745354 5.594064 5.809264 21 H 6.117772 6.866756 6.433607 5.124242 5.078697 22 H 5.992969 6.677010 6.224989 4.950782 4.889507 11 12 13 14 15 11 H 0.000000 12 H 2.514570 0.000000 13 N 4.591905 2.602690 0.000000 14 O 5.528568 3.681425 1.204019 0.000000 15 O 4.847102 2.527775 1.206524 2.148811 0.000000 16 N 5.345241 4.619639 2.923478 2.721610 3.955690 17 O 5.969065 5.351358 3.620079 3.093858 4.763045 18 O 5.941733 4.857743 2.824609 2.627020 3.616671 19 O 4.893106 6.146287 6.176737 6.451140 7.056920 20 H 7.691760 7.890910 6.617916 6.389477 7.563115 21 H 7.264332 7.929700 7.088761 6.933052 8.118059 22 H 7.026187 7.725412 7.016391 7.076212 7.871841 16 17 18 19 20 16 N 0.000000 17 O 1.199380 0.000000 18 O 1.206914 2.136759 0.000000 19 O 4.190779 4.337649 5.124432 0.000000 20 H 3.721287 3.571907 4.176988 3.708723 0.000000 21 H 4.329942 3.995526 5.151682 2.699010 1.778235 22 H 4.374411 4.509091 4.923624 2.629968 1.780748 21 22 21 H 0.000000 22 H 1.762793 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 3.725156 -1.170143 0.365552 2 8 0 2.390635 -0.709142 0.160631 3 6 0 2.266670 0.587356 -0.028893 4 6 0 0.789756 0.965422 -0.092300 5 6 0 -0.262458 0.044986 -0.043488 6 6 0 -1.587326 0.476990 0.017480 7 6 0 -1.905551 1.833397 0.025675 8 6 0 -0.867593 2.767950 -0.051612 9 6 0 0.458684 2.336324 -0.110342 10 1 0 1.270365 3.037888 -0.140887 11 1 0 -1.088634 3.820351 -0.060099 12 1 0 -2.940081 2.123137 0.061025 13 7 0 -2.727333 -0.469119 -0.033546 14 8 0 -2.590686 -1.461448 -0.701582 15 8 0 -3.665672 -0.217316 0.681867 16 7 0 0.042716 -1.403610 -0.016739 17 8 0 0.458089 -1.860059 -1.045151 18 8 0 -0.538396 -2.027345 0.837606 19 8 0 3.161077 1.395159 -0.089843 20 1 0 3.625030 -2.225531 0.565885 21 1 0 4.324709 -1.002110 -0.518463 22 1 0 4.176519 -0.657129 1.203881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9345468 0.4521530 0.3236677 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 1139.6950688453 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= 1.39D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.25D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007235 0.000964 -0.001071 Ang= -0.85 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) = -869.023754314 A.U. after 18 cycles NFock= 18 Conv=0.71D-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 -0.003719863 0.000104554 -0.001238135 2 8 0.006656790 -0.003966935 -0.014803529 3 6 0.014099416 -0.002143352 0.015737544 4 6 0.012093257 -0.002306422 0.010243430 5 6 0.014652337 -0.004167266 -0.018753363 6 6 0.007504149 0.006942549 0.003332803 7 6 -0.001190083 0.005710093 -0.018755768 8 6 -0.013889601 -0.000127136 -0.006497946 9 6 -0.015545454 -0.002533236 0.003966398 10 1 0.005496543 0.001262242 -0.003694297 11 1 0.003679685 -0.000189546 0.001963791 12 1 0.000419849 -0.001503845 0.004462635 13 7 -0.005961565 -0.013962143 -0.020067264 14 8 0.000274107 0.010675725 0.005120818 15 8 0.005796168 0.000036023 0.009897072 16 7 -0.014740375 0.016797496 0.065997826 17 8 -0.002092519 0.010211912 -0.018842299 18 8 0.000198852 -0.020110989 -0.022636333 19 8 -0.013643052 -0.001162246 0.008293941 20 1 -0.004392288 -0.000611292 -0.002055472 21 1 0.001357171 0.004982435 -0.000500971 22 1 0.002946478 -0.003938621 -0.001170880 ------------------------------------------------------------------- Cartesian Forces: Max 0.065997826 RMS 0.012397996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029674675 RMS 0.009040089 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 2 4 3 DE= 3.63D-03 DEPred=-2.31D-02 R=-1.57D-01 Trust test=-1.57D-01 RLast= 7.27D-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 -0.54011. Iteration 1 RMS(Cart)= 0.12595714 RMS(Int)= 0.00668657 Iteration 2 RMS(Cart)= 0.00845236 RMS(Int)= 0.00246492 Iteration 3 RMS(Cart)= 0.00009746 RMS(Int)= 0.00246350 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00246350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69606 0.00543 -0.00985 0.00000 -0.00985 2.68622 R2 2.03881 0.00467 0.00828 0.00000 0.00828 2.04708 R3 2.04334 0.00495 0.00832 0.00000 0.00832 2.05166 R4 2.04379 0.00493 0.00852 0.00000 0.00852 2.05232 R5 2.48712 0.00382 0.01319 0.00000 0.01319 2.50031 R6 2.88345 -0.00515 -0.02609 0.00000 -0.02609 2.85736 R7 2.28041 -0.01589 0.00688 0.00000 0.00688 2.28729 R8 2.64342 0.00295 0.02236 0.00000 0.02235 2.66577 R9 2.66532 -0.01506 -0.00627 0.00000 -0.00627 2.65905 R10 2.63589 -0.00721 0.01028 0.00000 0.01028 2.64618 R11 2.79799 0.00581 0.01261 0.00000 0.01261 2.81060 R12 2.63288 -0.01188 -0.01255 0.00000 -0.01254 2.62034 R13 2.80122 -0.00301 0.00658 0.00000 0.00658 2.80780 R14 2.64340 -0.01448 -0.01656 0.00000 -0.01656 2.62684 R15 2.03130 0.00468 0.00722 0.00000 0.00722 2.03853 R16 2.63802 -0.01466 -0.01352 0.00000 -0.01352 2.62450 R17 2.03221 0.00416 0.00696 0.00000 0.00696 2.03917 R18 2.02822 0.00673 0.00526 0.00000 0.00526 2.03348 R19 2.27527 0.00487 0.00181 0.00000 0.00181 2.27707 R20 2.28000 0.00738 0.00259 0.00000 0.00259 2.28259 R21 2.26650 0.01515 0.00051 0.00000 0.00051 2.26701 R22 2.28074 0.00955 0.00152 0.00000 0.00152 2.28226 A1 1.82962 0.00291 0.00564 0.00000 0.00564 1.83527 A2 1.92945 -0.00249 0.00161 0.00000 0.00162 1.93107 A3 1.92670 -0.00149 0.00327 0.00000 0.00328 1.92998 A4 1.93401 -0.00011 -0.00800 0.00000 -0.00800 1.92601 A5 1.93779 -0.00007 -0.00959 0.00000 -0.00958 1.92821 A6 1.90561 0.00121 0.00674 0.00000 0.00676 1.91237 A7 2.01207 0.00315 -0.00424 0.00000 -0.00424 2.00783 A8 1.91902 0.02833 0.08260 0.00000 0.08261 2.00163 A9 2.21041 -0.01589 -0.06291 0.00000 -0.06290 2.14752 A10 2.15249 -0.01251 -0.01930 0.00000 -0.01929 2.13320 A11 2.16953 0.02288 0.05048 0.00000 0.05049 2.22002 A12 2.05846 -0.02519 -0.04108 0.00000 -0.04103 2.01743 A13 2.05267 0.00224 -0.00863 0.00000 -0.00862 2.04405 A14 2.10854 -0.00860 -0.00982 0.00000 -0.00983 2.09871 A15 2.08215 0.02301 0.03130 0.00000 0.03132 2.11346 A16 2.09208 -0.01439 -0.02156 0.00000 -0.02156 2.07051 A17 2.11615 0.00198 0.00265 0.00000 0.00267 2.11882 A18 2.13092 0.00199 0.02886 0.00000 0.02886 2.15978 A19 2.03299 -0.00402 -0.03076 0.00000 -0.03073 2.00227 A20 2.07216 0.00303 0.00520 0.00000 0.00521 2.07737 A21 2.07422 -0.00149 0.00836 0.00000 0.00835 2.08258 A22 2.13634 -0.00155 -0.01362 0.00000 -0.01362 2.12272 A23 2.09523 -0.00076 -0.00045 0.00000 -0.00045 2.09478 A24 2.09639 0.00001 -0.00096 0.00000 -0.00096 2.09543 A25 2.09154 0.00074 0.00143 0.00000 0.00143 2.09297 A26 2.12116 0.00206 0.01111 0.00000 0.01110 2.13227 A27 2.04675 -0.00065 0.01485 0.00000 0.01486 2.06161 A28 2.11482 -0.00143 -0.02589 0.00000 -0.02588 2.08895 A29 2.04637 0.00174 0.01161 0.00000 0.01322 2.05960 A30 2.03141 -0.00196 -0.00525 0.00000 -0.00364 2.02776 A31 2.20095 0.00205 -0.00681 0.00000 -0.00520 2.19575 A32 2.01333 0.00771 0.01966 0.00000 0.03353 2.04685 A33 2.00333 0.01115 0.01397 0.00000 0.02784 2.03116 A34 2.18590 0.00027 0.00154 0.00000 0.01548 2.20137 D1 3.07779 0.00040 -0.00127 0.00000 -0.00127 3.07652 D2 -1.12050 0.00068 -0.00666 0.00000 -0.00665 -1.12715 D3 0.98984 -0.00043 0.00513 0.00000 0.00512 0.99496 D4 -3.04152 -0.00075 0.01434 0.00000 0.01424 -3.02728 D5 0.04726 -0.00246 0.02375 0.00000 0.02385 0.07111 D6 -0.06796 -0.00426 0.01962 0.00000 0.01957 -0.04839 D7 2.99535 -0.00543 0.03329 0.00000 0.03323 3.02858 D8 3.12434 -0.00243 0.01160 0.00000 0.01166 3.13601 D9 -0.09553 -0.00361 0.02528 0.00000 0.02532 -0.07021 D10 3.03726 -0.00393 0.01939 0.00000 0.01913 3.05639 D11 -0.07309 -0.00463 0.02274 0.00000 0.02247 -0.05062 D12 -0.02629 -0.00162 0.00658 0.00000 0.00657 -0.01972 D13 -3.13664 -0.00232 0.00993 0.00000 0.00991 -3.12673 D14 -3.04408 0.00171 -0.01588 0.00000 -0.01619 -3.06027 D15 0.06570 0.00074 -0.01338 0.00000 -0.01367 0.05202 D16 0.02455 0.00167 -0.00112 0.00000 -0.00105 0.02350 D17 3.13432 0.00070 0.00138 0.00000 0.00147 3.13579 D18 0.00508 0.00060 -0.00737 0.00000 -0.00738 -0.00230 D19 3.05886 -0.00039 0.00364 0.00000 0.00350 3.06235 D20 3.11526 0.00197 -0.00962 0.00000 -0.00970 3.10556 D21 -0.11415 0.00098 0.00139 0.00000 0.00118 -0.11297 D22 -1.24857 0.01563 0.21887 0.00000 0.21827 -1.03030 D23 2.29034 -0.02889 -0.09191 0.00000 -0.09131 2.19903 D24 1.92396 0.01484 0.22196 0.00000 0.22136 2.14532 D25 -0.82031 -0.02967 -0.08882 0.00000 -0.08822 -0.90853 D26 0.01870 0.00052 0.00277 0.00000 0.00279 0.02149 D27 3.12833 0.00014 0.00044 0.00000 0.00050 3.12883 D28 -3.03978 0.00119 -0.00972 0.00000 -0.00990 -3.04968 D29 0.06985 0.00081 -0.01205 0.00000 -0.01220 0.05765 D30 -0.57865 -0.01048 -0.06361 0.00000 -0.06365 -0.64230 D31 2.46790 0.00905 0.04407 0.00000 0.04405 2.51195 D32 2.47907 -0.01116 -0.05209 0.00000 -0.05207 2.42700 D33 -0.75756 0.00838 0.05559 0.00000 0.05563 -0.70193 D34 -0.02039 -0.00062 0.00253 0.00000 0.00251 -0.01788 D35 3.12750 -0.00042 -0.00106 0.00000 -0.00110 3.12640 D36 -3.12881 -0.00024 0.00446 0.00000 0.00442 -3.12439 D37 0.01907 -0.00003 0.00087 0.00000 0.00081 0.01988 D38 -0.00133 -0.00052 -0.00352 0.00000 -0.00355 -0.00488 D39 -3.10987 0.00047 -0.00675 0.00000 -0.00686 -3.11673 D40 3.13399 -0.00072 0.00006 0.00000 0.00004 3.13403 D41 0.02545 0.00027 -0.00318 0.00000 -0.00327 0.02218 Item Value Threshold Converged? Maximum Force 0.029675 0.000450 NO RMS Force 0.009040 0.000300 NO Maximum Displacement 0.442481 0.001800 NO RMS Displacement 0.128757 0.001200 NO Predicted change in Energy=-8.030123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021124 -0.046653 -0.061924 2 8 0 0.069124 -0.061728 1.358671 3 6 0 1.281161 0.041488 1.879179 4 6 0 1.340591 -0.131014 3.380181 5 6 0 0.255532 -0.330052 4.259384 6 6 0 0.484987 -0.574968 5.618868 7 6 0 1.770385 -0.631397 6.135874 8 6 0 2.849111 -0.414347 5.286451 9 6 0 2.632266 -0.166765 3.937184 10 1 0 3.472118 -0.022287 3.280144 11 1 0 3.855917 -0.440430 5.673847 12 1 0 1.908156 -0.810443 7.190694 13 7 0 -0.597218 -0.698780 6.629401 14 8 0 -1.562560 0.013217 6.514766 15 8 0 -0.415649 -1.507065 7.508446 16 7 0 -1.146188 -0.328701 3.762135 17 8 0 -1.533098 0.664191 3.211111 18 8 0 -1.813997 -1.296687 4.037127 19 8 0 2.274597 0.213491 1.209463 20 1 0 -1.020772 -0.206365 -0.311758 21 1 0 0.359069 0.910884 -0.446160 22 1 0 0.636591 -0.841369 -0.473150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421485 0.000000 3 C 2.315889 1.323109 0.000000 4 C 3.687302 2.389128 1.512050 0.000000 5 C 4.336930 2.919055 2.618269 1.410663 0.000000 6 C 5.724131 4.311106 3.872878 2.437391 1.400296 7 C 6.466416 5.102987 4.337230 2.833540 2.430391 8 C 6.061173 4.824948 3.778327 2.447402 2.790811 9 C 4.777588 3.637232 2.470675 1.407108 2.404026 10 H 4.804099 3.908195 2.601358 2.136641 3.376397 11 H 6.910844 5.753604 4.610978 3.418115 3.869840 12 H 7.532909 6.160771 5.415819 3.912002 3.399194 13 N 6.751403 5.350742 5.161483 3.825558 2.545608 14 O 6.764945 5.408634 5.438402 4.274894 2.917197 15 O 7.722310 6.335908 6.079953 4.692597 3.520262 16 N 4.008190 2.706454 3.094283 2.523696 1.487306 17 O 3.692379 2.554527 3.175194 2.986474 2.299259 18 O 4.661810 3.499342 4.003430 3.426631 2.294936 19 O 2.600430 2.227582 1.210380 2.388109 3.697849 20 H 1.083269 1.999781 3.187559 4.383164 4.747588 21 H 1.085690 2.070618 2.648265 4.085318 4.867524 22 H 1.086039 2.070128 2.593908 3.981003 4.775304 6 7 8 9 10 6 C 0.000000 7 C 1.386624 0.000000 8 C 2.392778 1.390065 0.000000 9 C 2.757807 2.406857 1.388827 0.000000 10 H 3.833802 3.379660 2.137081 1.076070 0.000000 11 H 3.374063 2.144618 1.079080 2.142012 2.460073 12 H 2.133424 1.078741 2.160655 3.394699 4.284806 13 N 1.485824 2.419432 3.709664 4.237999 5.313630 14 O 2.311069 3.415788 4.599393 4.926752 5.984315 15 O 2.291387 2.725709 4.097554 4.882633 5.932776 16 N 2.483714 3.772620 4.277066 3.785972 4.653489 17 O 3.377199 4.598454 4.967297 4.309051 5.052544 18 O 2.882379 4.206559 4.907536 4.588678 5.490003 19 O 4.823611 5.023703 4.164862 2.777226 2.403616 20 H 6.129886 7.038690 6.808758 5.603549 5.755146 21 H 6.245653 6.906057 6.389005 5.053955 4.944414 22 H 6.099725 6.708858 6.184707 4.887623 4.774759 11 12 13 14 15 11 H 0.000000 12 H 2.496299 0.000000 13 N 4.561825 2.569906 0.000000 14 O 5.502076 3.630587 1.204975 0.000000 15 O 4.769669 2.446695 1.207896 2.148036 0.000000 16 N 5.356136 4.616938 2.942710 2.804862 3.994631 17 O 6.027167 5.463868 3.797139 3.367309 4.942685 18 O 5.963217 4.902636 2.925393 2.813852 3.748292 19 O 4.781100 6.079296 6.201233 6.550582 7.062218 20 H 7.724270 8.076528 6.971482 6.851509 7.950697 21 H 7.176941 7.980237 7.319089 7.276878 8.349996 22 H 6.950568 7.768677 7.210329 7.375470 8.078134 16 17 18 19 20 16 N 0.000000 17 O 1.199650 0.000000 18 O 1.207720 2.146218 0.000000 19 O 4.302543 4.325305 5.195471 0.000000 20 H 4.077658 3.664826 4.553110 3.653744 0.000000 21 H 4.638116 4.125141 5.449353 2.626156 1.780525 22 H 4.623718 4.532995 5.153183 2.574292 1.782169 21 22 21 H 0.000000 22 H 1.774299 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 3.915653 -1.015828 0.302296 2 8 0 2.539625 -0.714313 0.111887 3 6 0 2.263376 0.571024 -0.037146 4 6 0 0.787958 0.898607 -0.083259 5 6 0 -0.289376 -0.011029 -0.039862 6 6 0 -1.607583 0.458703 0.010243 7 6 0 -1.890912 1.816027 0.021362 8 6 0 -0.841028 2.724713 -0.044328 9 6 0 0.469867 2.269208 -0.098257 10 1 0 1.279484 2.977508 -0.125782 11 1 0 -1.043200 3.784664 -0.050987 12 1 0 -2.919232 2.140849 0.048420 13 7 0 -2.801127 -0.424826 -0.039785 14 8 0 -2.756030 -1.397045 -0.750223 15 8 0 -3.743275 -0.086648 0.636236 16 7 0 -0.054018 -1.479110 -0.002129 17 8 0 0.559692 -1.961110 -0.913280 18 8 0 -0.582594 -2.084264 0.899526 19 8 0 3.116630 1.428083 -0.086416 20 1 0 3.950390 -2.085173 0.471900 21 1 0 4.490468 -0.754733 -0.580959 22 1 0 4.307999 -0.481722 1.162689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9480246 0.4300658 0.3124577 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 1129.2532797565 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= 1.37D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 9.52D-07 NBFU= 466 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002889 0.000474 -0.001342 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004344 -0.000452 -0.000284 Ang= 0.50 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) = -869.034322136 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -0.004565933 0.000555973 -0.005907038 2 8 0.004709801 -0.005683976 0.006467344 3 6 0.009486176 0.000916160 -0.009445906 4 6 0.000330918 -0.002572421 0.014889717 5 6 0.006544159 -0.000387308 -0.004566456 6 6 0.003930462 0.003182575 -0.002432469 7 6 0.001456116 0.003624961 -0.009155286 8 6 -0.007853171 0.000175130 -0.003478191 9 6 -0.008627638 -0.002220940 0.002174007 10 1 0.001678459 0.001109435 -0.004593185 11 1 0.001437745 0.000035078 0.000640753 12 1 -0.000849761 -0.001207850 0.001654804 13 7 -0.003366874 -0.004757768 -0.009162300 14 8 -0.000404823 0.005136738 -0.003770352 15 8 0.003066058 -0.001629886 0.003103429 16 7 -0.002808594 0.005605661 0.014608258 17 8 -0.000253053 0.007096310 -0.000610706 18 8 0.003434853 -0.008320489 -0.003184597 19 8 -0.009105050 -0.001178290 0.013044308 20 1 -0.001742252 -0.000039005 -0.000637739 21 1 0.001566535 0.001726470 0.000229218 22 1 0.001935868 -0.001166557 0.000132386 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889717 RMS 0.005206703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016738082 RMS 0.004884598 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 2 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00582 0.00595 0.00708 0.01537 0.02036 Eigenvalues --- 0.02074 0.02133 0.02270 0.02383 0.02607 Eigenvalues --- 0.02713 0.02808 0.02841 0.02865 0.02873 Eigenvalues --- 0.02884 0.07951 0.10253 0.10801 0.15257 Eigenvalues --- 0.15997 0.16000 0.16000 0.16004 0.16081 Eigenvalues --- 0.20277 0.22111 0.23626 0.24930 0.24964 Eigenvalues --- 0.24968 0.24980 0.24996 0.25000 0.25000 Eigenvalues --- 0.25459 0.27217 0.31967 0.32024 0.32243 Eigenvalues --- 0.33190 0.33286 0.33493 0.34064 0.34639 Eigenvalues --- 0.43007 0.46297 0.46433 0.49996 0.50816 Eigenvalues --- 0.54278 0.55817 0.56914 0.57079 0.82316 Eigenvalues --- 0.94002 0.94311 0.94977 0.95407 0.98349 RFO step: Lambda=-1.70472641D-02 EMin= 5.81863871D-03 Quartic linear search produced a step of 0.00628. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.17356265 RMS(Int)= 0.01948136 Iteration 2 RMS(Cart)= 0.02806069 RMS(Int)= 0.00160235 Iteration 3 RMS(Cart)= 0.00143461 RMS(Int)= 0.00067978 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00067978 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68622 0.00628 0.00005 0.02371 0.02377 2.70998 R2 2.04708 0.00184 -0.00004 0.00586 0.00581 2.05289 R3 2.05166 0.00193 -0.00004 0.00545 0.00541 2.05707 R4 2.05232 0.00189 -0.00005 0.00494 0.00490 2.05721 R5 2.50031 -0.00145 -0.00007 -0.00271 -0.00278 2.49753 R6 2.85736 -0.00450 0.00014 -0.02574 -0.02560 2.83176 R7 2.28729 -0.01486 -0.00004 -0.02294 -0.02297 2.26431 R8 2.66577 -0.01210 -0.00012 -0.07321 -0.07322 2.59254 R9 2.65905 -0.01133 0.00003 -0.03379 -0.03368 2.62537 R10 2.64618 -0.01674 -0.00006 -0.06355 -0.06361 2.58256 R11 2.81060 -0.00397 -0.00007 -0.03047 -0.03054 2.78006 R12 2.62034 -0.00543 0.00007 -0.00901 -0.00903 2.61131 R13 2.80780 -0.00608 -0.00004 -0.02672 -0.02676 2.78104 R14 2.62684 -0.00579 0.00009 -0.00608 -0.00607 2.62078 R15 2.03853 0.00171 -0.00004 0.00381 0.00377 2.04230 R16 2.62450 -0.00641 0.00007 -0.00997 -0.00990 2.61460 R17 2.03917 0.00157 -0.00004 0.00426 0.00422 2.04339 R18 2.03348 0.00427 -0.00003 0.01546 0.01543 2.04891 R19 2.27707 0.00371 -0.00001 0.00753 0.00752 2.28460 R20 2.28259 0.00381 -0.00001 0.00632 0.00631 2.28890 R21 2.26701 0.00624 0.00000 0.01503 0.01503 2.28204 R22 2.28226 0.00404 -0.00001 0.00850 0.00849 2.29075 A1 1.83527 0.00128 -0.00003 0.00904 0.00900 1.84427 A2 1.93107 -0.00166 -0.00001 -0.01374 -0.01386 1.91721 A3 1.92998 -0.00143 -0.00002 -0.01362 -0.01374 1.91624 A4 1.92601 0.00077 0.00004 0.01112 0.01116 1.93717 A5 1.92821 0.00094 0.00005 0.01394 0.01399 1.94220 A6 1.91237 0.00013 -0.00004 -0.00607 -0.00632 1.90605 A7 2.00783 0.00342 0.00002 0.02832 0.02834 2.03618 A8 2.00163 0.00168 -0.00044 -0.06733 -0.06817 1.93346 A9 2.14752 0.00555 0.00034 0.08608 0.08592 2.23343 A10 2.13320 -0.00729 0.00010 -0.02068 -0.02090 2.11230 A11 2.22002 0.00527 -0.00027 -0.04398 -0.04449 2.17553 A12 2.01743 -0.00901 0.00022 0.01825 0.01806 2.03549 A13 2.04405 0.00367 0.00005 0.02344 0.02335 2.06739 A14 2.09871 -0.00123 0.00005 0.00631 0.00638 2.10509 A15 2.11346 0.01272 -0.00017 0.01760 0.01735 2.13081 A16 2.07051 -0.01147 0.00012 -0.02337 -0.02333 2.04718 A17 2.11882 0.00255 -0.00001 0.00429 0.00405 2.12288 A18 2.15978 -0.01333 -0.00015 -0.09789 -0.09796 2.06182 A19 2.00227 0.01073 0.00016 0.09179 0.09177 2.09403 A20 2.07737 -0.00170 -0.00003 -0.01199 -0.01223 2.06514 A21 2.08258 -0.00027 -0.00004 -0.00645 -0.00639 2.07619 A22 2.12272 0.00198 0.00007 0.01864 0.01879 2.14151 A23 2.09478 -0.00189 0.00000 -0.00315 -0.00328 2.09149 A24 2.09543 0.00089 0.00001 0.00206 0.00208 2.09751 A25 2.09297 0.00100 -0.00001 0.00106 0.00108 2.09405 A26 2.13227 -0.00141 -0.00006 -0.01936 -0.01941 2.11286 A27 2.06161 -0.00196 -0.00008 -0.02035 -0.02047 2.04113 A28 2.08895 0.00336 0.00014 0.03933 0.03939 2.12833 A29 2.05960 -0.00624 -0.00005 -0.04896 -0.05104 2.00855 A30 2.02776 0.00097 0.00004 0.01332 0.01132 2.03909 A31 2.19575 0.00523 0.00005 0.03428 0.03227 2.22802 A32 2.04685 -0.00060 -0.00002 -0.01089 -0.01323 2.03362 A33 2.03116 -0.00457 0.00001 -0.02577 -0.02809 2.00308 A34 2.20137 0.00558 0.00008 0.04688 0.04463 2.24600 D1 3.07652 0.00031 0.00001 0.00708 0.00709 3.08361 D2 -1.12715 0.00110 0.00004 0.01842 0.01828 -1.10886 D3 0.99496 -0.00082 -0.00003 -0.00766 -0.00752 0.98744 D4 -3.02728 -0.00071 -0.00008 -0.02711 -0.02593 -3.05322 D5 0.07111 -0.00251 -0.00013 -0.07772 -0.07910 -0.00799 D6 -0.04839 -0.00308 -0.00011 -0.08959 -0.08927 -0.13766 D7 3.02858 -0.00440 -0.00018 -0.13223 -0.13143 2.89715 D8 3.13601 -0.00165 -0.00006 -0.04240 -0.04344 3.09256 D9 -0.07021 -0.00298 -0.00013 -0.08504 -0.08560 -0.15581 D10 3.05639 -0.00324 -0.00011 -0.08366 -0.08314 2.97326 D11 -0.05062 -0.00364 -0.00012 -0.10184 -0.10153 -0.15215 D12 -0.01972 -0.00150 -0.00004 -0.04024 -0.04004 -0.05976 D13 -3.12673 -0.00189 -0.00005 -0.05842 -0.05843 3.09802 D14 -3.06027 0.00181 0.00008 0.05790 0.05869 -3.00158 D15 0.05202 0.00132 0.00007 0.04314 0.04423 0.09625 D16 0.02350 0.00075 0.00001 0.01713 0.01662 0.04012 D17 3.13579 0.00026 -0.00001 0.00237 0.00217 3.13796 D18 -0.00230 0.00130 0.00004 0.03812 0.03793 0.03562 D19 3.06235 0.00097 -0.00002 0.01218 0.01349 3.07584 D20 3.10556 0.00216 0.00005 0.05664 0.05623 -3.12140 D21 -0.11297 0.00183 -0.00001 0.03071 0.03179 -0.08118 D22 -1.03030 -0.00211 -0.00118 -0.17214 -0.17341 -1.20372 D23 2.19903 -0.00705 0.00050 -0.29236 -0.29188 1.90715 D24 2.14532 -0.00269 -0.00119 -0.19060 -0.19177 1.95355 D25 -0.90853 -0.00763 0.00048 -0.31081 -0.31024 -1.21877 D26 0.02149 -0.00038 -0.00001 -0.01144 -0.01165 0.00984 D27 3.12883 -0.00017 0.00000 -0.00468 -0.00498 3.12384 D28 -3.04968 0.00091 0.00005 0.01988 0.02114 -3.02854 D29 0.05765 0.00111 0.00006 0.02665 0.02781 0.08546 D30 -0.64230 -0.00104 0.00034 -0.04817 -0.04767 -0.68997 D31 2.51195 0.00230 -0.00024 0.06133 0.06100 2.57295 D32 2.42700 -0.00160 0.00028 -0.07540 -0.07502 2.35198 D33 -0.70193 0.00174 -0.00030 0.03410 0.03365 -0.66828 D34 -0.01788 -0.00034 -0.00001 -0.01181 -0.01140 -0.02928 D35 3.12640 0.00010 0.00001 0.00307 0.00339 3.12979 D36 -3.12439 -0.00050 -0.00002 -0.01820 -0.01779 3.14100 D37 0.01988 -0.00007 -0.00001 -0.00333 -0.00300 0.01688 D38 -0.00488 0.00022 0.00002 0.00916 0.00927 0.00439 D39 -3.11673 0.00080 0.00004 0.02513 0.02550 -3.09124 D40 3.13403 -0.00021 0.00000 -0.00569 -0.00548 3.12855 D41 0.02218 0.00037 0.00002 0.01028 0.01074 0.03292 Item Value Threshold Converged? Maximum Force 0.016738 0.000450 NO RMS Force 0.004885 0.000300 NO Maximum Displacement 0.661270 0.001800 NO RMS Displacement 0.187283 0.001200 NO Predicted change in Energy=-1.193719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095211 -0.172159 0.079062 2 8 0 0.102279 -0.172156 1.499461 3 6 0 1.324537 0.090304 1.928325 4 6 0 1.410348 -0.063856 3.416404 5 6 0 0.335307 -0.276137 4.241857 6 6 0 0.520616 -0.599478 5.556696 7 6 0 1.783479 -0.683470 6.111326 8 6 0 2.877105 -0.418307 5.300747 9 6 0 2.685909 -0.114185 3.964607 10 1 0 3.517746 0.053641 3.289735 11 1 0 3.878350 -0.464575 5.706462 12 1 0 1.879275 -0.926347 7.160054 13 7 0 -0.668922 -0.732420 6.412920 14 8 0 -1.537901 0.084034 6.213280 15 8 0 -0.610652 -1.547481 7.306992 16 7 0 -1.051097 -0.188129 3.757698 17 8 0 -1.447436 0.911475 3.454230 18 8 0 -1.632732 -1.249350 3.687198 19 8 0 2.301033 0.323533 1.274262 20 1 0 -1.130682 -0.463304 -0.073184 21 1 0 0.092829 0.822906 -0.320229 22 1 0 0.587068 -0.880319 -0.387971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434062 0.000000 3 C 2.346134 1.321638 0.000000 4 C 3.662825 2.323241 1.498501 0.000000 5 C 4.186289 2.754243 2.542693 1.371915 0.000000 6 C 5.528681 4.101069 3.779836 2.378942 1.366634 7 C 6.338701 4.935300 4.278651 2.790297 2.399591 8 C 6.013421 4.712751 3.747316 2.414075 2.757208 9 C 4.778645 3.571478 2.457965 1.389286 2.372430 10 H 4.838683 3.862833 2.581655 2.114468 3.338144 11 H 6.895094 5.660661 4.593927 3.390571 3.838454 12 H 7.389712 5.980706 5.358386 3.870233 3.364890 13 N 6.384417 5.005070 4.976177 3.708025 2.435197 14 O 6.306791 4.997591 5.153099 4.066517 2.743198 15 O 7.375647 6.010592 5.946205 4.628419 3.450537 16 N 3.800833 2.535777 3.011274 2.488099 1.471146 17 O 3.794013 2.719742 3.269028 3.019873 2.282313 18 O 4.067303 2.992792 3.692390 3.277051 2.264501 19 O 2.723270 2.265158 1.198223 2.352054 3.609751 20 H 1.086344 2.019448 3.215684 4.335160 4.561111 21 H 1.088552 2.074008 2.666423 4.060127 4.698864 22 H 1.088630 2.073382 2.617479 3.977144 4.675867 6 7 8 9 10 6 C 0.000000 7 C 1.381845 0.000000 8 C 2.377262 1.386855 0.000000 9 C 2.731071 2.397262 1.383587 0.000000 10 H 3.814245 3.392992 2.162712 1.084238 0.000000 11 H 3.363779 2.144834 1.081313 2.139800 2.497830 12 H 2.126865 1.080739 2.170437 3.394281 4.315593 13 N 1.471663 2.471362 3.729598 4.198969 5.282080 14 O 2.266226 3.410428 4.536225 4.789195 5.840172 15 O 2.289544 2.812116 4.179055 4.908481 5.978764 16 N 2.424022 3.717492 4.226671 3.743460 4.599105 17 O 3.252164 4.476922 4.886676 4.289173 5.041426 18 O 2.924767 4.226951 4.861357 4.473948 5.327587 19 O 4.728750 4.967807 4.134581 2.752759 2.369675 20 H 5.868635 6.840247 6.703992 5.567046 5.760584 21 H 6.061718 6.818532 6.394386 5.095295 5.035242 22 H 5.951668 6.611431 6.149734 4.892549 4.794442 11 12 13 14 15 11 H 0.000000 12 H 2.514451 0.000000 13 N 4.609610 2.662541 0.000000 14 O 5.467504 3.687050 1.208956 0.000000 15 O 4.887281 2.570434 1.211233 2.172058 0.000000 16 N 5.307876 4.550612 2.737245 2.518121 3.826136 17 O 5.943909 5.308270 3.473085 2.881874 4.646552 18 O 5.921598 4.949672 2.936955 2.857970 3.773121 19 O 4.770056 6.031801 6.028389 6.260085 6.955030 20 H 7.648183 7.848183 6.508086 6.323372 7.477491 21 H 7.232481 7.887073 6.952309 6.774360 8.017988 22 H 6.938839 7.657976 6.917478 7.001570 7.816144 16 17 18 19 20 16 N 0.000000 17 O 1.207604 0.000000 18 O 1.212212 2.181232 0.000000 19 O 4.203097 4.375952 4.875523 0.000000 20 H 3.841577 3.799079 3.874325 3.769800 0.000000 21 H 4.354337 4.077598 4.830246 2.769105 1.792301 22 H 4.511018 4.702366 4.655180 2.673940 1.795454 21 22 21 H 0.000000 22 H 1.774778 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 3.692330 -1.153272 0.434056 2 8 0 2.350016 -0.692274 0.228614 3 6 0 2.201031 0.587293 -0.066750 4 6 0 0.749120 0.952213 -0.132277 5 6 0 -0.284841 0.052760 -0.068558 6 6 0 -1.575227 0.483803 0.061035 7 6 0 -1.890493 1.828879 0.090562 8 6 0 -0.859606 2.749078 -0.027224 9 6 0 0.447493 2.308359 -0.134799 10 1 0 1.283187 2.997512 -0.182288 11 1 0 -1.073496 3.808992 -0.018884 12 1 0 -2.927186 2.121517 0.177901 13 7 0 -2.648595 -0.522773 0.039180 14 8 0 -2.495069 -1.418454 -0.758166 15 8 0 -3.627588 -0.292787 0.714284 16 7 0 -0.060471 -1.400426 -0.115251 17 8 0 0.324421 -1.853045 -1.166583 18 8 0 -0.259132 -1.978852 0.931370 19 8 0 3.053300 1.422060 -0.178726 20 1 0 3.603316 -2.197216 0.721113 21 1 0 4.263775 -1.049358 -0.486595 22 1 0 4.167448 -0.566914 1.218633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9283387 0.4668524 0.3352771 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 1147.8105205624 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= 1.41D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 7.60D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005272 -0.004225 -0.004197 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) = -869.036389905 A.U. after 18 cycles NFock= 18 Conv=0.59D-08 -V/T= 2.0030 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 0.001757499 0.001183586 -0.000020851 2 8 0.002535671 0.000386722 -0.012175087 3 6 0.003244396 -0.005033794 0.011485273 4 6 0.008318320 0.001692249 -0.006271603 5 6 -0.009798470 0.002894442 -0.002369553 6 6 0.000654257 -0.001767452 0.009252229 7 6 -0.002463266 -0.000762613 0.001055523 8 6 0.000847920 -0.000345746 0.001035164 9 6 0.003076843 -0.001865657 -0.000980438 10 1 -0.000234109 -0.000000580 0.002020546 11 1 -0.000151170 0.000225584 0.000764019 12 1 0.000599439 -0.000828735 0.000600691 13 7 0.014875351 0.007466271 0.011947882 14 8 -0.007455915 -0.006464878 0.005902186 15 8 -0.005119483 0.000337165 -0.004046314 16 7 0.001300391 0.001729235 -0.010504571 17 8 -0.002413063 -0.009810333 0.002488596 18 8 -0.003969391 0.007981040 -0.000717629 19 8 -0.005870429 0.002923751 -0.010392982 20 1 0.000940377 0.000266043 0.000338525 21 1 -0.000409110 0.000420149 0.000382128 22 1 -0.000266059 -0.000626447 0.000206268 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875351 RMS 0.005102652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025831944 RMS 0.006363264 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 5 6 DE= -2.07D-03 DEPred=-1.19D-02 R= 1.73D-01 Trust test= 1.73D-01 RLast= 6.32D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.00681 0.01051 0.01537 0.02040 Eigenvalues --- 0.02076 0.02193 0.02337 0.02512 0.02728 Eigenvalues --- 0.02809 0.02815 0.02861 0.02864 0.02873 Eigenvalues --- 0.03215 0.10394 0.10590 0.10779 0.15505 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16082 Eigenvalues --- 0.22106 0.22780 0.23672 0.24893 0.24929 Eigenvalues --- 0.24947 0.24975 0.24992 0.25000 0.25121 Eigenvalues --- 0.25335 0.29094 0.31967 0.32020 0.32368 Eigenvalues --- 0.33191 0.33290 0.33492 0.34085 0.34829 Eigenvalues --- 0.42936 0.46098 0.47577 0.50663 0.51132 Eigenvalues --- 0.54127 0.55698 0.56924 0.59806 0.82686 Eigenvalues --- 0.94188 0.94772 0.95163 0.95450 0.96819 RFO step: Lambda=-5.59831798D-03 EMin= 5.94422600D-03 Quartic linear search produced a step of -0.41301. Iteration 1 RMS(Cart)= 0.07594034 RMS(Int)= 0.00575349 Iteration 2 RMS(Cart)= 0.00627158 RMS(Int)= 0.00354037 Iteration 3 RMS(Cart)= 0.00002977 RMS(Int)= 0.00354029 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00354029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70998 -0.00118 -0.00982 0.00383 -0.00599 2.70400 R2 2.05289 -0.00100 -0.00240 0.00734 0.00494 2.05783 R3 2.05707 0.00017 -0.00223 0.00905 0.00682 2.06388 R4 2.05721 0.00014 -0.00202 0.00876 0.00673 2.06395 R5 2.49753 -0.00079 0.00115 0.00856 0.00971 2.50724 R6 2.83176 0.00994 0.01057 -0.02697 -0.01640 2.81536 R7 2.26431 0.00145 0.00949 -0.00543 0.00406 2.26837 R8 2.59254 0.01998 0.03024 -0.01179 0.01843 2.61097 R9 2.62537 0.00421 0.01391 -0.01860 -0.00475 2.62062 R10 2.58256 0.02583 0.02627 0.00022 0.02652 2.60909 R11 2.78006 0.00764 0.01261 0.00136 0.01398 2.79404 R12 2.61131 -0.00064 0.00373 -0.01345 -0.00965 2.60165 R13 2.78104 0.00602 0.01105 0.00080 0.01186 2.79290 R14 2.62078 -0.00118 0.00251 -0.01548 -0.01294 2.60784 R15 2.04230 0.00082 -0.00156 0.00846 0.00691 2.04921 R16 2.61460 0.00045 0.00409 -0.01435 -0.01030 2.60430 R17 2.04339 0.00014 -0.00174 0.00746 0.00571 2.04910 R18 2.04891 -0.00143 -0.00637 0.00889 0.00251 2.05143 R19 2.28460 0.00000 -0.00311 0.00513 0.00202 2.28661 R20 2.28890 -0.00345 -0.00260 0.00303 0.00042 2.28932 R21 2.28204 -0.00878 -0.00621 0.00398 -0.00223 2.27981 R22 2.29075 -0.00503 -0.00351 0.00192 -0.00158 2.28917 A1 1.84427 -0.00047 -0.00372 0.00760 0.00389 1.84816 A2 1.91721 -0.00037 0.00573 -0.00789 -0.00212 1.91509 A3 1.91624 -0.00004 0.00568 -0.00625 -0.00053 1.91571 A4 1.93717 0.00000 -0.00461 0.00058 -0.00402 1.93315 A5 1.94220 -0.00008 -0.00578 0.00092 -0.00485 1.93735 A6 1.90605 0.00091 0.00261 0.00470 0.00740 1.91345 A7 2.03618 -0.00491 -0.01171 0.00451 -0.00720 2.02898 A8 1.93346 0.01469 0.02815 0.02751 0.05488 1.98834 A9 2.23343 -0.02067 -0.03549 -0.02787 -0.06415 2.16929 A10 2.11230 0.00629 0.00863 0.00529 0.01315 2.12544 A11 2.17553 0.00801 0.01838 -0.01078 0.00762 2.18314 A12 2.03549 -0.00588 -0.00746 0.00141 -0.00600 2.02949 A13 2.06739 -0.00206 -0.00964 0.00977 0.00016 2.06755 A14 2.10509 -0.00637 -0.00264 -0.00749 -0.01006 2.09503 A15 2.13081 -0.00453 -0.00716 -0.01132 -0.01850 2.11231 A16 2.04718 0.01090 0.00964 0.01896 0.02860 2.07578 A17 2.12288 -0.00243 -0.00167 -0.00484 -0.00655 2.11633 A18 2.06182 0.02175 0.04046 0.01762 0.05789 2.11971 A19 2.09403 -0.01917 -0.03790 -0.01046 -0.04863 2.04541 A20 2.06514 0.00461 0.00505 0.00555 0.01073 2.07587 A21 2.07619 -0.00179 0.00264 -0.00024 0.00233 2.07851 A22 2.14151 -0.00281 -0.00776 -0.00506 -0.01290 2.12861 A23 2.09149 0.00288 0.00136 0.00064 0.00207 2.09357 A24 2.09751 -0.00211 -0.00086 -0.00303 -0.00391 2.09360 A25 2.09405 -0.00078 -0.00045 0.00229 0.00183 2.09588 A26 2.11286 0.00334 0.00802 -0.00441 0.00357 2.11642 A27 2.04113 -0.00028 0.00845 0.00513 0.01361 2.05474 A28 2.12833 -0.00305 -0.01627 -0.00064 -0.01688 2.11145 A29 2.00855 0.01451 0.02108 0.02481 0.02622 2.03477 A30 2.03909 -0.00239 -0.00468 0.01093 -0.01343 2.02566 A31 2.22802 -0.01093 -0.01333 0.00267 -0.03097 2.19705 A32 2.03362 0.00268 0.00547 -0.00622 0.00011 2.03373 A33 2.00308 0.00699 0.01160 0.00301 0.01548 2.01855 A34 2.24600 -0.00955 -0.01843 0.00079 -0.01678 2.22922 D1 3.08361 0.00009 -0.00293 0.00736 0.00443 3.08804 D2 -1.10886 -0.00038 -0.00755 0.00825 0.00076 -1.10810 D3 0.98744 0.00048 0.00311 0.00519 0.00823 0.99567 D4 -3.05322 -0.00328 0.01071 -0.09092 -0.07928 -3.13250 D5 -0.00799 0.00114 0.03267 -0.03087 0.00087 -0.00711 D6 -0.13766 -0.00097 0.03687 -0.04577 -0.00823 -0.14590 D7 2.89715 -0.00025 0.05428 -0.04077 0.01381 2.91096 D8 3.09256 -0.00326 0.01794 -0.09876 -0.08112 3.01144 D9 -0.15581 -0.00254 0.03535 -0.09376 -0.05907 -0.21489 D10 2.97326 0.00040 0.03434 -0.00927 0.02494 2.99820 D11 -0.15215 0.00027 0.04193 -0.02077 0.02128 -0.13087 D12 -0.05976 -0.00013 0.01654 -0.01385 0.00279 -0.05696 D13 3.09802 -0.00026 0.02413 -0.02536 -0.00087 3.09715 D14 -3.00158 -0.00073 -0.02424 0.00580 -0.01860 -3.02018 D15 0.09625 -0.00061 -0.01827 0.00776 -0.01075 0.08551 D16 0.04012 0.00061 -0.00687 0.00920 0.00243 0.04255 D17 3.13796 0.00073 -0.00089 0.01116 0.01028 -3.13495 D18 0.03562 -0.00050 -0.01566 0.00568 -0.00993 0.02569 D19 3.07584 0.00014 -0.00557 0.03139 0.02627 3.10211 D20 -3.12140 -0.00051 -0.02322 0.01639 -0.00676 -3.12816 D21 -0.08118 0.00013 -0.01313 0.04210 0.02944 -0.05174 D22 -1.20372 -0.00190 0.07162 -0.13690 -0.06527 -1.26899 D23 1.90715 0.00172 0.12055 -0.21243 -0.09193 1.81522 D24 1.95355 -0.00188 0.07920 -0.14782 -0.06856 1.88499 D25 -1.21877 0.00174 0.12813 -0.22335 -0.09522 -1.31399 D26 0.00984 0.00089 0.00481 0.00700 0.01179 0.02163 D27 3.12384 0.00113 0.00206 0.01717 0.01908 -3.14026 D28 -3.02854 -0.00211 -0.00873 -0.02079 -0.02892 -3.05746 D29 0.08546 -0.00188 -0.01149 -0.01062 -0.02162 0.06384 D30 -0.68997 0.00305 0.01969 0.12957 0.14693 -0.54304 D31 2.57295 -0.00566 -0.02519 -0.17853 -0.20152 2.37143 D32 2.35198 0.00464 0.03099 0.15515 0.18394 2.53592 D33 -0.66828 -0.00408 -0.01390 -0.15295 -0.16451 -0.83279 D34 -0.02928 -0.00083 0.00471 -0.01173 -0.00702 -0.03630 D35 3.12979 -0.00061 -0.00140 -0.00543 -0.00699 3.12280 D36 3.14100 -0.00110 0.00735 -0.02239 -0.01481 3.12619 D37 0.01688 -0.00088 0.00124 -0.01610 -0.01477 0.00211 D38 0.00439 -0.00003 -0.00383 0.00384 -0.00018 0.00422 D39 -3.09124 -0.00024 -0.01053 0.00164 -0.00907 -3.10031 D40 3.12855 -0.00027 0.00226 -0.00250 -0.00027 3.12828 D41 0.03292 -0.00047 -0.00444 -0.00469 -0.00917 0.02375 Item Value Threshold Converged? Maximum Force 0.025832 0.000450 NO RMS Force 0.006363 0.000300 NO Maximum Displacement 0.259154 0.001800 NO RMS Displacement 0.075331 0.001200 NO Predicted change in Energy=-6.209443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055431 -0.142763 0.025124 2 8 0 0.084012 -0.231566 1.446435 3 6 0 1.295118 0.006206 1.933285 4 6 0 1.384281 -0.112139 3.415722 5 6 0 0.307151 -0.274572 4.265666 6 6 0 0.516927 -0.542568 5.603732 7 6 0 1.788488 -0.623845 6.125198 8 6 0 2.867010 -0.406781 5.292075 9 6 0 2.662220 -0.156547 3.952408 10 1 0 3.499553 -0.021235 3.274896 11 1 0 3.875116 -0.449456 5.689172 12 1 0 1.912644 -0.837419 7.181076 13 7 0 -0.610778 -0.673138 6.550058 14 8 0 -1.595946 -0.011773 6.312999 15 8 0 -0.547560 -1.598901 7.328897 16 7 0 -1.080481 -0.181781 3.763715 17 8 0 -1.476910 0.920859 3.476509 18 8 0 -1.662308 -1.236138 3.632413 19 8 0 2.252720 0.276827 1.261976 20 1 0 -1.086123 -0.419691 -0.191245 21 1 0 0.147691 0.879243 -0.302071 22 1 0 0.643852 -0.828602 -0.458108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430893 0.000000 3 C 2.342488 1.326776 0.000000 4 C 3.683729 2.362848 1.489824 0.000000 5 C 4.258055 2.828374 2.548513 1.381665 0.000000 6 C 5.622126 4.191330 3.791954 2.392689 1.380669 7 C 6.390804 4.994991 4.267612 2.786841 2.402959 8 C 6.029190 4.750234 3.731337 2.409564 2.761136 9 C 4.775916 3.596204 2.443832 1.386770 2.378742 10 H 4.818060 3.879875 2.580738 2.121903 3.352199 11 H 6.901065 5.693923 4.579379 3.389192 3.845430 12 H 7.454094 6.049550 5.350921 3.870800 3.375503 13 N 6.569967 5.169592 5.040688 3.757531 2.493972 14 O 6.475161 5.153058 5.247902 4.157649 2.807564 15 O 7.463754 6.072220 5.923214 4.610359 3.444962 16 N 3.876765 2.593898 3.004877 2.490181 1.478542 17 O 3.881230 2.808159 3.301858 3.042564 2.287946 18 O 4.097567 2.972759 3.629989 3.254540 2.281312 19 O 2.652059 2.235125 1.200372 2.354592 3.620971 20 H 1.088958 2.021536 3.219523 4.382659 4.671866 21 H 1.092160 2.072493 2.660000 4.041532 4.713910 22 H 1.092193 2.072959 2.615304 4.008505 4.768056 6 7 8 9 10 6 C 0.000000 7 C 1.376735 0.000000 8 C 2.374544 1.380007 0.000000 9 C 2.734624 2.388052 1.378138 0.000000 10 H 3.819859 3.378624 2.148899 1.085567 0.000000 11 H 3.360567 2.138820 1.084337 2.138519 2.480554 12 H 2.126730 1.084393 2.159766 3.383748 4.294494 13 N 1.477937 2.437091 3.707893 4.210365 5.295893 14 O 2.291077 3.444459 4.595247 4.870866 5.932476 15 O 2.285863 2.802989 4.150793 4.876860 5.941640 16 N 2.463238 3.742059 4.239009 3.747540 4.608843 17 O 3.262220 4.479340 4.891681 4.303450 5.068863 18 O 3.019304 4.300798 4.894592 4.468720 5.314943 19 O 4.747129 4.967660 4.133567 2.755708 2.386479 20 H 6.013870 6.942804 6.759751 5.593674 5.762060 21 H 6.085753 6.801565 6.351617 5.049387 4.984029 22 H 6.069912 6.685210 6.179399 4.896746 4.768878 11 12 13 14 15 11 H 0.000000 12 H 2.495514 0.000000 13 N 4.573227 2.606306 0.000000 14 O 5.523880 3.707487 1.210024 0.000000 15 O 4.854893 2.579595 1.211456 2.156418 0.000000 16 N 5.323249 4.589882 2.868059 2.606426 3.873340 17 O 5.951288 5.320192 3.568994 2.988252 4.696145 18 O 5.959211 5.052946 3.152037 2.947713 3.877919 19 O 4.770715 6.032657 6.088174 6.356757 6.940278 20 H 7.693770 7.969832 6.762792 6.536934 7.631064 21 H 7.180122 7.877785 7.066600 6.898792 8.053339 22 H 6.955133 7.743840 7.121282 7.178565 7.915193 16 17 18 19 20 16 N 0.000000 17 O 1.206424 0.000000 18 O 1.211375 2.170556 0.000000 19 O 4.192761 4.385096 4.820319 0.000000 20 H 3.962114 3.924565 3.952081 3.707406 0.000000 21 H 4.377762 4.113238 4.819865 2.690780 1.794940 22 H 4.606028 4.799943 4.713473 2.601753 1.797565 21 22 21 H 0.000000 22 H 1.785289 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 3.785723 -1.070314 0.375224 2 8 0 2.412632 -0.682624 0.266725 3 6 0 2.183671 0.593219 -0.016358 4 6 0 0.738058 0.942390 -0.105005 5 6 0 -0.301588 0.032682 -0.081199 6 6 0 -1.606446 0.476428 0.000535 7 6 0 -1.903423 1.820440 0.029498 8 6 0 -0.872243 2.734033 -0.050724 9 6 0 0.432552 2.295057 -0.114565 10 1 0 1.258374 2.999218 -0.139675 11 1 0 -1.088720 3.796535 -0.047025 12 1 0 -2.940636 2.129886 0.095373 13 7 0 -2.744386 -0.466390 -0.021534 14 8 0 -2.592841 -1.483185 -0.659750 15 8 0 -3.622456 -0.259859 0.787146 16 7 0 -0.042328 -1.422256 -0.126244 17 8 0 0.323205 -1.871857 -1.184404 18 8 0 -0.164506 -2.009577 0.926161 19 8 0 3.043533 1.415773 -0.174269 20 1 0 3.777189 -2.120720 0.662286 21 1 0 4.283844 -0.936085 -0.587414 22 1 0 4.282586 -0.461295 1.133584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9292566 0.4548042 0.3288269 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 1140.9063561958 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= 1.32D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.52D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003122 -0.003304 -0.003320 Ang= 0.65 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) = -869.036264298 A.U. after 17 cycles NFock= 17 Conv=0.26D-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 0.001405084 0.000515237 -0.002361246 2 8 0.000272657 -0.002333959 0.003215787 3 6 -0.001332544 0.005735914 -0.009853344 4 6 -0.000654868 -0.003874206 -0.000527992 5 6 -0.009954179 0.001784612 0.004792225 6 6 0.002026462 0.009899743 0.011416868 7 6 0.001339950 -0.001241534 0.005886847 8 6 0.007497434 -0.001032303 0.003676503 9 6 0.007160067 -0.000614211 -0.004042219 10 1 -0.002265451 0.000029648 0.000964681 11 1 -0.001751585 0.000286809 -0.000567942 12 1 -0.000609826 0.000066452 -0.001451968 13 7 -0.016244172 -0.028192196 -0.029996699 14 8 0.004277353 0.009348148 0.009742711 15 8 0.007056842 0.009967207 0.011008479 16 7 0.000205007 -0.001750833 -0.009898418 17 8 -0.000123786 -0.005080782 0.003305073 18 8 -0.000043874 0.006507089 0.003697761 19 8 0.001083251 -0.000073139 -0.001881356 20 1 0.002322806 0.000565826 0.001472101 21 1 -0.000112072 -0.002177697 0.000644399 22 1 -0.001554558 0.001664176 0.000757749 ------------------------------------------------------------------- Cartesian Forces: Max 0.029996699 RMS 0.007139774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017541779 RMS 0.004010114 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 7 6 DE= 1.26D-04 DEPred=-6.21D-03 R=-2.02D-02 Trust test=-2.02D-02 RLast= 4.38D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50881. Iteration 1 RMS(Cart)= 0.03738827 RMS(Int)= 0.00142850 Iteration 2 RMS(Cart)= 0.00162905 RMS(Int)= 0.00089621 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00089620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70400 -0.00068 0.00305 0.00000 0.00305 2.70704 R2 2.05783 -0.00262 -0.00251 0.00000 -0.00251 2.05532 R3 2.06388 -0.00225 -0.00347 0.00000 -0.00347 2.06041 R4 2.06395 -0.00239 -0.00343 0.00000 -0.00343 2.06052 R5 2.50724 -0.00311 -0.00494 0.00000 -0.00494 2.50230 R6 2.81536 0.00815 0.00834 0.00000 0.00834 2.82370 R7 2.26837 0.00189 -0.00207 0.00000 -0.00207 2.26631 R8 2.61097 0.00922 -0.00938 0.00000 -0.00938 2.60159 R9 2.62062 0.00673 0.00242 0.00000 0.00243 2.62304 R10 2.60909 0.00421 -0.01349 0.00000 -0.01350 2.59558 R11 2.79404 0.00092 -0.00711 0.00000 -0.00711 2.78693 R12 2.60165 0.00563 0.00491 0.00000 0.00491 2.60656 R13 2.79290 -0.00141 -0.00603 0.00000 -0.00603 2.78686 R14 2.60784 0.00518 0.00658 0.00000 0.00658 2.61442 R15 2.04921 -0.00150 -0.00351 0.00000 -0.00351 2.04569 R16 2.60430 0.00595 0.00524 0.00000 0.00525 2.60955 R17 2.04910 -0.00184 -0.00291 0.00000 -0.00291 2.04619 R18 2.05143 -0.00234 -0.00128 0.00000 -0.00128 2.05015 R19 2.28661 -0.00030 -0.00103 0.00000 -0.00103 2.28559 R20 2.28932 -0.00016 -0.00021 0.00000 -0.00021 2.28911 R21 2.27981 -0.00540 0.00113 0.00000 0.00113 2.28095 R22 2.28917 -0.00604 0.00081 0.00000 0.00081 2.28997 A1 1.84816 -0.00159 -0.00198 0.00000 -0.00198 1.84618 A2 1.91509 0.00012 0.00108 0.00000 0.00108 1.91617 A3 1.91571 0.00075 0.00027 0.00000 0.00027 1.91598 A4 1.93315 0.00052 0.00205 0.00000 0.00205 1.93520 A5 1.93735 0.00037 0.00247 0.00000 0.00247 1.93981 A6 1.91345 -0.00020 -0.00376 0.00000 -0.00376 1.90968 A7 2.02898 -0.00329 0.00366 0.00000 0.00366 2.03264 A8 1.98834 -0.00355 -0.02792 0.00000 -0.02769 1.96065 A9 2.16929 0.00067 0.03264 0.00000 0.03289 2.20217 A10 2.12544 0.00286 -0.00669 0.00000 -0.00647 2.11897 A11 2.18314 0.00082 -0.00388 0.00000 -0.00386 2.17929 A12 2.02949 -0.00058 0.00305 0.00000 0.00308 2.03258 A13 2.06755 -0.00017 -0.00008 0.00000 -0.00007 2.06748 A14 2.09503 -0.00132 0.00512 0.00000 0.00510 2.10013 A15 2.11231 0.00001 0.00941 0.00000 0.00942 2.12174 A16 2.07578 0.00131 -0.01455 0.00000 -0.01454 2.06124 A17 2.11633 0.00102 0.00333 0.00000 0.00336 2.11969 A18 2.11971 -0.00126 -0.02946 0.00000 -0.02942 2.09029 A19 2.04541 0.00030 0.02474 0.00000 0.02483 2.07024 A20 2.07587 0.00089 -0.00546 0.00000 -0.00547 2.07040 A21 2.07851 -0.00089 -0.00119 0.00000 -0.00118 2.07734 A22 2.12861 0.00001 0.00656 0.00000 0.00658 2.13519 A23 2.09357 -0.00076 -0.00105 0.00000 -0.00106 2.09251 A24 2.09360 0.00033 0.00199 0.00000 0.00199 2.09559 A25 2.09588 0.00043 -0.00093 0.00000 -0.00093 2.09495 A26 2.11642 0.00035 -0.00181 0.00000 -0.00181 2.11461 A27 2.05474 -0.00092 -0.00692 0.00000 -0.00692 2.04782 A28 2.11145 0.00059 0.00859 0.00000 0.00859 2.12004 A29 2.03477 0.00558 -0.01334 0.00000 -0.00828 2.02649 A30 2.02566 0.00188 0.00683 0.00000 0.01189 2.03756 A31 2.19705 -0.00026 0.01576 0.00000 0.02083 2.21788 A32 2.03373 0.00046 -0.00006 0.00000 -0.00003 2.03370 A33 2.01855 0.00226 -0.00787 0.00000 -0.00785 2.01071 A34 2.22922 -0.00232 0.00854 0.00000 0.00856 2.23779 D1 3.08804 0.00020 -0.00225 0.00000 -0.00225 3.08578 D2 -1.10810 -0.00003 -0.00039 0.00000 -0.00039 -1.10849 D3 0.99567 0.00027 -0.00419 0.00000 -0.00419 0.99148 D4 -3.13250 0.00037 0.04034 0.00000 0.03998 -3.09252 D5 -0.00711 -0.00099 -0.00044 0.00000 -0.00009 -0.00720 D6 -0.14590 -0.00189 0.00419 0.00000 0.00398 -0.14192 D7 2.91096 -0.00093 -0.00703 0.00000 -0.00720 2.90375 D8 3.01144 -0.00055 0.04127 0.00000 0.04145 3.05289 D9 -0.21489 0.00042 0.03006 0.00000 0.03027 -0.18462 D10 2.99820 0.00115 -0.01269 0.00000 -0.01272 2.98548 D11 -0.13087 0.00103 -0.01083 0.00000 -0.01090 -0.14177 D12 -0.05696 0.00018 -0.00142 0.00000 -0.00147 -0.05844 D13 3.09715 0.00006 0.00044 0.00000 0.00035 3.09750 D14 -3.02018 -0.00124 0.00946 0.00000 0.00943 -3.01075 D15 0.08551 -0.00066 0.00547 0.00000 0.00542 0.09093 D16 0.04255 -0.00029 -0.00124 0.00000 -0.00121 0.04134 D17 -3.13495 0.00029 -0.00523 0.00000 -0.00521 -3.14016 D18 0.02569 0.00016 0.00505 0.00000 0.00506 0.03076 D19 3.10211 0.00144 -0.01337 0.00000 -0.01362 3.08850 D20 -3.12816 0.00028 0.00344 0.00000 0.00347 -3.12469 D21 -0.05174 0.00155 -0.01498 0.00000 -0.01521 -0.06695 D22 -1.26899 -0.00258 0.03321 0.00000 0.03323 -1.23577 D23 1.81522 0.00418 0.04678 0.00000 0.04679 1.86201 D24 1.88499 -0.00268 0.03488 0.00000 0.03487 1.91986 D25 -1.31399 0.00408 0.04845 0.00000 0.04844 -1.26555 D26 0.02163 -0.00036 -0.00600 0.00000 -0.00597 0.01566 D27 -3.14026 0.00027 -0.00971 0.00000 -0.00964 3.13328 D28 -3.05746 -0.00152 0.01471 0.00000 0.01444 -3.04302 D29 0.06384 -0.00090 0.01100 0.00000 0.01077 0.07461 D30 -0.54304 -0.01490 -0.07476 0.00000 -0.07462 -0.61766 D31 2.37143 0.01628 0.10254 0.00000 0.10242 2.47385 D32 2.53592 -0.01364 -0.09359 0.00000 -0.09347 2.44244 D33 -0.83279 0.01754 0.08371 0.00000 0.08357 -0.74923 D34 -0.03630 0.00022 0.00357 0.00000 0.00353 -0.03277 D35 3.12280 0.00006 0.00356 0.00000 0.00356 3.12636 D36 3.12619 -0.00042 0.00753 0.00000 0.00743 3.13362 D37 0.00211 -0.00057 0.00752 0.00000 0.00746 0.00957 D38 0.00422 0.00008 0.00009 0.00000 0.00013 0.00434 D39 -3.10031 -0.00048 0.00462 0.00000 0.00463 -3.09568 D40 3.12828 0.00024 0.00014 0.00000 0.00012 3.12840 D41 0.02375 -0.00033 0.00466 0.00000 0.00463 0.02838 Item Value Threshold Converged? Maximum Force 0.017542 0.000450 NO RMS Force 0.004010 0.000300 NO Maximum Displacement 0.129885 0.001800 NO RMS Displacement 0.037855 0.001200 NO Predicted change in Energy=-2.681938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075935 -0.157338 0.051200 2 8 0 0.093330 -0.201682 1.472979 3 6 0 1.310537 0.048526 1.930370 4 6 0 1.398158 -0.087742 3.415801 5 6 0 0.322051 -0.275498 4.253685 6 6 0 0.519356 -0.571564 5.580329 7 6 0 1.786667 -0.653848 6.118573 8 6 0 2.872892 -0.412361 5.296473 9 6 0 2.674953 -0.135011 3.958256 10 1 0 3.509471 0.016681 3.281826 11 1 0 3.877557 -0.456745 5.697882 12 1 0 1.896464 -0.882147 7.171047 13 7 0 -0.640635 -0.703850 6.481326 14 8 0 -1.571459 0.036897 6.262917 15 8 0 -0.581491 -1.574056 7.321918 16 7 0 -1.065047 -0.184855 3.761022 17 8 0 -1.461189 0.916346 3.465496 18 8 0 -1.647256 -1.242893 3.660767 19 8 0 2.277942 0.300017 1.267687 20 1 0 -1.109521 -0.441691 -0.132591 21 1 0 0.120060 0.851652 -0.312572 22 1 0 0.614340 -0.854617 -0.424459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432505 0.000000 3 C 2.344348 1.324162 0.000000 4 C 3.674008 2.343100 1.494239 0.000000 5 C 4.222941 2.791073 2.545562 1.376702 0.000000 6 C 5.576488 4.145917 3.785852 2.385698 1.373524 7 C 6.366224 4.965217 4.273297 2.788618 2.401261 8 C 6.022748 4.731750 3.739520 2.411876 2.759154 9 C 4.778385 3.584107 2.451047 1.388055 2.375535 10 H 4.829323 3.871644 2.581231 2.118135 3.345075 11 H 6.899620 5.677609 4.586833 3.389908 3.841899 12 H 7.423471 6.015173 5.354826 3.870564 3.370134 13 N 6.477968 5.086690 5.008427 3.732788 2.464271 14 O 6.392163 5.076608 5.203556 4.115851 2.778486 15 O 7.424689 6.045567 5.939809 4.624488 3.452057 16 N 3.839515 2.564617 3.008181 2.489174 1.474779 17 O 3.837856 2.763446 3.285146 3.030928 2.285098 18 O 4.083681 2.983316 3.662045 3.266333 2.272790 19 O 2.688820 2.250862 1.199278 2.353459 3.615648 20 H 1.087628 2.020473 3.217577 4.359452 4.616972 21 H 1.090324 2.073263 2.663276 4.051760 4.707650 22 H 1.090380 2.073173 2.616406 3.993753 4.722906 6 7 8 9 10 6 C 0.000000 7 C 1.379332 0.000000 8 C 2.375932 1.383491 0.000000 9 C 2.732819 2.392742 1.380916 0.000000 10 H 3.817059 3.385970 2.155948 1.084891 0.000000 11 H 3.362220 2.141880 1.082798 2.139175 2.489367 12 H 2.126799 1.082534 2.165211 3.389143 4.305314 13 N 1.474745 2.454768 3.719370 4.205066 5.289550 14 O 2.282030 3.431469 4.570351 4.834566 5.890939 15 O 2.291285 2.811227 4.169500 4.897908 5.965631 16 N 2.443308 3.729648 4.232816 3.745529 4.603962 17 O 3.257138 4.478046 4.888987 4.296025 5.054759 18 O 2.971465 4.263755 4.878223 4.471844 5.321838 19 O 4.738265 4.968128 4.134315 2.754274 2.377750 20 H 5.942016 6.892747 6.733142 5.581337 5.762242 21 H 6.075464 6.812029 6.374731 5.073554 5.010487 22 H 6.012206 6.650257 6.166499 4.896136 4.783042 11 12 13 14 15 11 H 0.000000 12 H 2.505177 0.000000 13 N 4.592266 2.635218 0.000000 14 O 5.500430 3.700789 1.209481 0.000000 15 O 4.875345 2.577161 1.211343 2.167185 0.000000 16 N 5.315514 4.570015 2.801702 2.562246 3.852750 17 O 5.947364 5.314087 3.520451 2.934477 4.674180 18 O 5.940659 5.001016 3.042928 2.900827 3.827474 19 O 4.770543 6.032636 6.058702 6.311849 6.952857 20 H 7.672392 7.910315 6.635697 6.430005 7.558490 21 H 7.208068 7.884557 7.011084 6.838284 8.041249 22 H 6.949097 7.703007 7.020510 7.091792 7.871084 16 17 18 19 20 16 N 0.000000 17 O 1.207024 0.000000 18 O 1.211801 2.176020 0.000000 19 O 4.198499 4.380790 4.849183 0.000000 20 H 3.902328 3.861886 3.914160 3.739761 0.000000 21 H 4.367264 4.096136 4.826795 2.730929 1.793600 22 H 4.559295 4.751408 4.685578 2.638960 1.796494 21 22 21 H 0.000000 22 H 1.779940 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 3.739739 -1.114574 0.405088 2 8 0 2.381107 -0.688625 0.247738 3 6 0 2.193305 0.589774 -0.041795 4 6 0 0.744621 0.947702 -0.118950 5 6 0 -0.292786 0.043742 -0.074783 6 6 0 -1.590301 0.481692 0.031157 7 6 0 -1.895872 1.826442 0.059942 8 6 0 -0.864191 2.742849 -0.039459 9 6 0 0.441752 2.302297 -0.125229 10 1 0 1.273065 2.998414 -0.161668 11 1 0 -1.078817 3.804147 -0.033627 12 1 0 -2.932761 2.127889 0.136562 13 7 0 -2.696268 -0.493629 0.009720 14 8 0 -2.545263 -1.453877 -0.709978 15 8 0 -3.629341 -0.276083 0.750935 16 7 0 -0.052066 -1.410533 -0.120740 17 8 0 0.323209 -1.861677 -1.175513 18 8 0 -0.213594 -1.993779 0.929114 19 8 0 3.049825 1.418349 -0.176354 20 1 0 3.689779 -2.162311 0.692638 21 1 0 4.275436 -0.995311 -0.537044 22 1 0 4.226494 -0.517683 1.176917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9284536 0.4605283 0.3318255 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 1144.1125143383 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= 1.35D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.05D-07 NBFU= 466 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001605 -0.001629 -0.001466 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001522 0.001677 0.001852 Ang= -0.34 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) = -869.039135443 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.001580930 0.000814459 -0.001177056 2 8 0.001714856 -0.000790057 -0.004357346 3 6 0.000953942 0.000221647 0.001031008 4 6 0.003772106 -0.001196996 -0.003621258 5 6 -0.010040463 0.002378095 0.001289024 6 6 0.000468544 0.003996368 0.010963453 7 6 -0.000608981 -0.001074726 0.003472785 8 6 0.004101724 -0.000696849 0.002391586 9 6 0.005073106 -0.001224698 -0.002442332 10 1 -0.001236721 0.000023668 0.001504291 11 1 -0.000939521 0.000266138 0.000100364 12 1 0.000004824 -0.000376006 -0.000396020 13 7 -0.001343584 -0.009851988 -0.008478709 14 8 0.000089842 0.000060074 0.007742005 15 8 0.001077097 0.006226651 0.002073868 16 7 0.000676602 -0.000181666 -0.010114237 17 8 -0.001202476 -0.007490491 0.002862448 18 8 -0.001920967 0.007396761 0.001486908 19 8 -0.002737734 0.001410503 -0.006236881 20 1 0.001642803 0.000437879 0.000857299 21 1 -0.000242355 -0.000854842 0.000584309 22 1 -0.000883575 0.000506078 0.000464493 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963453 RMS 0.003765399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014804597 RMS 0.003924385 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 7 6 8 ITU= 0 -1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00946 0.01518 0.01555 0.02065 Eigenvalues --- 0.02101 0.02176 0.02431 0.02550 0.02722 Eigenvalues --- 0.02808 0.02841 0.02863 0.02869 0.02902 Eigenvalues --- 0.03509 0.10404 0.10777 0.11761 0.15611 Eigenvalues --- 0.15988 0.15999 0.16001 0.16006 0.16116 Eigenvalues --- 0.22016 0.22838 0.23654 0.24628 0.24926 Eigenvalues --- 0.24966 0.24973 0.24991 0.25000 0.25289 Eigenvalues --- 0.25553 0.27375 0.31967 0.32021 0.32165 Eigenvalues --- 0.33192 0.33284 0.33452 0.34269 0.34568 Eigenvalues --- 0.42852 0.43239 0.46571 0.49812 0.50816 Eigenvalues --- 0.54281 0.54531 0.55882 0.56948 0.79693 Eigenvalues --- 0.93413 0.94240 0.94991 0.95354 0.96316 RFO step: Lambda=-1.72999727D-02 EMin= 5.92869262D-03 Quartic linear search produced a step of -0.00143. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.07683918 RMS(Int)= 0.00259303 Iteration 2 RMS(Cart)= 0.00327797 RMS(Int)= 0.00076669 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00076665 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70704 -0.00095 0.00000 -0.00656 -0.00656 2.70048 R2 2.05532 -0.00180 0.00000 -0.00020 -0.00020 2.05512 R3 2.06041 -0.00104 0.00000 0.00160 0.00160 2.06201 R4 2.06052 -0.00110 0.00000 0.00151 0.00151 2.06203 R5 2.50230 -0.00219 -0.00001 0.00396 0.00396 2.50626 R6 2.82370 0.00882 0.00001 -0.00068 -0.00067 2.82303 R7 2.26631 0.00153 0.00000 0.00559 0.00559 2.27189 R8 2.60159 0.01449 -0.00001 0.02496 0.02497 2.62656 R9 2.62304 0.00547 0.00000 0.00500 0.00499 2.62803 R10 2.59558 0.01480 -0.00002 0.03049 0.03049 2.62608 R11 2.78693 0.00420 -0.00001 0.01349 0.01348 2.80041 R12 2.60656 0.00241 0.00001 -0.00200 -0.00198 2.60458 R13 2.78686 0.00125 -0.00001 0.01000 0.00999 2.79685 R14 2.61442 0.00192 0.00001 -0.00440 -0.00440 2.61002 R15 2.04569 -0.00031 0.00000 0.00267 0.00266 2.04835 R16 2.60955 0.00320 0.00001 -0.00188 -0.00190 2.60765 R17 2.04619 -0.00084 0.00000 0.00146 0.00146 2.04765 R18 2.05015 -0.00188 0.00000 -0.00266 -0.00266 2.04749 R19 2.28559 -0.00145 0.00000 -0.00049 -0.00049 2.28509 R20 2.28911 -0.00297 0.00000 -0.00178 -0.00178 2.28732 R21 2.28095 -0.00715 0.00000 -0.00565 -0.00565 2.27530 R22 2.28997 -0.00565 0.00000 -0.00432 -0.00432 2.28565 A1 1.84618 -0.00097 0.00000 -0.00094 -0.00095 1.84523 A2 1.91617 -0.00019 0.00000 -0.00012 -0.00012 1.91605 A3 1.91598 0.00033 0.00000 0.00159 0.00158 1.91756 A4 1.93520 0.00027 0.00000 -0.00244 -0.00244 1.93276 A5 1.93981 0.00014 0.00000 -0.00330 -0.00330 1.93651 A6 1.90968 0.00037 -0.00001 0.00503 0.00502 1.91471 A7 2.03264 -0.00436 0.00001 -0.01187 -0.01186 2.02078 A8 1.96065 0.00550 -0.00004 0.03357 0.03330 1.99395 A9 2.20217 -0.01031 0.00004 -0.05092 -0.05112 2.15106 A10 2.11897 0.00486 -0.00001 0.01931 0.01908 2.13805 A11 2.17929 0.00427 -0.00001 0.00298 0.00290 2.18219 A12 2.03258 -0.00305 0.00000 0.00038 0.00029 2.03287 A13 2.06748 -0.00115 0.00000 -0.00168 -0.00169 2.06578 A14 2.10013 -0.00384 0.00001 -0.00810 -0.00802 2.09211 A15 2.12174 -0.00221 0.00001 -0.02297 -0.02300 2.09874 A16 2.06124 0.00605 -0.00002 0.03108 0.03103 2.09227 A17 2.11969 -0.00059 0.00000 -0.00554 -0.00560 2.11409 A18 2.09029 0.01007 -0.00004 0.05247 0.05232 2.14262 A19 2.07024 -0.00937 0.00003 -0.04490 -0.04505 2.02518 A20 2.07040 0.00269 -0.00001 0.00974 0.00976 2.08016 A21 2.07734 -0.00131 0.00000 0.00021 0.00019 2.07753 A22 2.13519 -0.00137 0.00001 -0.00979 -0.00981 2.12538 A23 2.09251 0.00104 0.00000 0.00179 0.00179 2.09429 A24 2.09559 -0.00088 0.00000 -0.00301 -0.00301 2.09259 A25 2.09495 -0.00016 0.00000 0.00125 0.00125 2.09620 A26 2.11461 0.00185 0.00000 0.00397 0.00395 2.11856 A27 2.04782 -0.00059 -0.00001 0.00924 0.00923 2.05704 A28 2.12004 -0.00125 0.00001 -0.01288 -0.01288 2.10717 A29 2.02649 0.00816 -0.00003 0.03397 0.03035 2.05684 A30 2.03756 -0.00228 0.00000 -0.00591 -0.00950 2.02805 A31 2.21788 -0.00531 0.00001 -0.02060 -0.02420 2.19368 A32 2.03370 0.00152 0.00000 0.00288 0.00069 2.03439 A33 2.01071 0.00463 -0.00001 0.01928 0.01707 2.02778 A34 2.23779 -0.00591 0.00001 -0.01701 -0.01920 2.21859 D1 3.08578 0.00015 0.00000 0.00235 0.00235 3.08813 D2 -1.10849 -0.00019 0.00000 -0.00115 -0.00116 -1.10964 D3 0.99148 0.00036 -0.00001 0.00597 0.00597 0.99745 D4 -3.09252 -0.00130 0.00006 -0.03787 -0.03718 -3.12970 D5 -0.00720 -0.00005 0.00000 0.00283 0.00220 -0.00500 D6 -0.14192 -0.00133 0.00001 -0.00568 -0.00532 -0.14725 D7 2.90375 -0.00049 -0.00001 0.01525 0.01553 2.91928 D8 3.05289 -0.00195 0.00006 -0.04156 -0.04179 3.01110 D9 -0.18462 -0.00110 0.00004 -0.02063 -0.02094 -0.20556 D10 2.98548 0.00082 -0.00002 0.02723 0.02726 3.01273 D11 -0.14177 0.00069 -0.00001 0.02613 0.02626 -0.11551 D12 -0.05844 0.00005 0.00000 0.00581 0.00594 -0.05250 D13 3.09750 -0.00008 0.00000 0.00471 0.00494 3.10244 D14 -3.01075 -0.00098 0.00001 -0.02232 -0.02228 -3.03303 D15 0.09093 -0.00062 0.00001 -0.01311 -0.01300 0.07793 D16 0.04134 0.00012 0.00000 -0.00253 -0.00263 0.03872 D17 -3.14016 0.00049 -0.00001 0.00668 0.00665 -3.13351 D18 0.03076 -0.00014 0.00001 -0.00674 -0.00677 0.02399 D19 3.08850 0.00090 -0.00002 0.01970 0.02035 3.10885 D20 -3.12469 -0.00009 0.00000 -0.00610 -0.00621 -3.13090 D21 -0.06695 0.00095 -0.00002 0.02034 0.02091 -0.04604 D22 -1.23577 -0.00223 0.00005 -0.04636 -0.04628 -1.28205 D23 1.86201 0.00297 0.00006 0.06709 0.06703 1.92904 D24 1.91986 -0.00227 0.00005 -0.04714 -0.04697 1.87289 D25 -1.26555 0.00292 0.00007 0.06631 0.06635 -1.19920 D26 0.01566 0.00022 -0.00001 0.00444 0.00436 0.02001 D27 3.13328 0.00064 -0.00001 0.01192 0.01174 -3.13816 D28 -3.04302 -0.00171 0.00002 -0.02623 -0.02547 -3.06848 D29 0.07461 -0.00129 0.00002 -0.01875 -0.01809 0.05652 D30 -0.61766 -0.00579 -0.00010 -0.07095 -0.07091 -0.68858 D31 2.47385 0.00536 0.00014 0.07633 0.07628 2.55013 D32 2.44244 -0.00439 -0.00013 -0.04354 -0.04347 2.39897 D33 -0.74923 0.00676 0.00012 0.10374 0.10371 -0.64551 D34 -0.03277 -0.00028 0.00000 -0.00162 -0.00146 -0.03423 D35 3.12636 -0.00027 0.00000 -0.00332 -0.00330 3.12306 D36 3.13362 -0.00072 0.00001 -0.00952 -0.00921 3.12442 D37 0.00957 -0.00071 0.00001 -0.01122 -0.01104 -0.00147 D38 0.00434 0.00003 0.00000 0.00050 0.00042 0.00476 D39 -3.09568 -0.00038 0.00001 -0.00962 -0.00964 -3.10533 D40 3.12840 0.00001 0.00000 0.00216 0.00222 3.13062 D41 0.02838 -0.00039 0.00001 -0.00796 -0.00785 0.02053 Item Value Threshold Converged? Maximum Force 0.014805 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.361109 0.001800 NO RMS Displacement 0.077117 0.001200 NO Predicted change in Energy=-5.745876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026415 -0.121561 -0.007447 2 8 0 0.086168 -0.225683 1.413336 3 6 0 1.291518 0.007367 1.915105 4 6 0 1.373916 -0.126374 3.400706 5 6 0 0.285523 -0.298462 4.247846 6 6 0 0.493051 -0.564710 5.595881 7 6 0 1.765596 -0.634837 6.120645 8 6 0 2.848646 -0.412667 5.292844 9 6 0 2.651020 -0.164702 3.949859 10 1 0 3.493253 -0.021985 3.283367 11 1 0 3.853448 -0.447921 5.696891 12 1 0 1.888285 -0.847786 7.176357 13 7 0 -0.617453 -0.718928 6.562054 14 8 0 -1.567149 0.021757 6.454008 15 8 0 -0.440250 -1.513901 7.457421 16 7 0 -1.095075 -0.215857 3.715686 17 8 0 -1.497819 0.882729 3.431771 18 8 0 -1.718161 -1.252082 3.685159 19 8 0 2.245093 0.285003 1.237624 20 1 0 -1.052349 -0.395152 -0.242635 21 1 0 0.181700 0.902873 -0.320294 22 1 0 0.678698 -0.802905 -0.486252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429035 0.000000 3 C 2.334476 1.326256 0.000000 4 C 3.684624 2.370189 1.493883 0.000000 5 C 4.270377 2.842444 2.558757 1.389913 0.000000 6 C 5.644777 4.215943 3.809584 2.405588 1.389660 7 C 6.405331 5.014642 4.280623 2.794640 2.410630 8 C 6.036870 4.766218 3.743020 2.415984 2.770319 9 C 4.778158 3.607788 2.453177 1.390695 2.387941 10 H 4.819485 3.891881 2.592419 2.125149 3.360981 11 H 6.906469 5.708820 4.590498 3.394692 3.853850 12 H 7.469975 6.070177 5.363599 3.878215 3.383309 13 N 6.623029 5.219929 5.076003 3.782960 2.519467 14 O 6.644155 5.310654 5.364123 4.241986 2.898634 15 O 7.604874 6.202223 6.002544 4.655465 3.507906 16 N 3.874615 2.587710 2.997957 2.490609 1.481914 17 O 3.873222 2.794937 3.293469 3.044029 2.289432 18 O 4.216090 3.077381 3.711802 3.302888 2.289270 19 O 2.622069 2.225452 1.202235 2.367933 3.638927 20 H 1.087522 2.016725 3.211164 4.385537 4.686542 21 H 1.091170 2.070807 2.651535 4.040615 4.724605 22 H 1.091178 2.071887 2.607414 4.006179 4.777106 6 7 8 9 10 6 C 0.000000 7 C 1.378284 0.000000 8 C 2.379869 1.381163 0.000000 9 C 2.743396 2.391090 1.379910 0.000000 10 H 3.826681 3.377948 2.146195 1.083484 0.000000 11 H 3.363943 2.138605 1.083570 2.139665 2.477148 12 H 2.127138 1.083941 2.158528 3.385064 4.291066 13 N 1.480031 2.425043 3.703853 4.220621 5.304095 14 O 2.307541 3.413127 4.586531 4.909019 5.971812 15 O 2.288524 2.724973 4.088391 4.866135 5.926296 16 N 2.485755 3.760693 4.251953 3.753756 4.612726 17 O 3.277501 4.492541 4.902388 4.310266 5.074577 18 O 3.002132 4.295247 4.913756 4.510233 5.369675 19 O 4.773476 4.991985 4.158826 2.779070 2.416031 20 H 6.041960 6.963447 6.771972 5.598665 5.764932 21 H 6.103431 6.808742 6.352210 5.046926 4.980775 22 H 6.089626 6.697812 6.185379 4.896575 4.768814 11 12 13 14 15 11 H 0.000000 12 H 2.492103 0.000000 13 N 4.561897 2.583156 0.000000 14 O 5.493332 3.635646 1.209219 0.000000 15 O 4.761472 2.438192 1.210399 2.152901 0.000000 16 N 5.335439 4.612593 2.929678 2.788856 4.014261 17 O 5.961330 5.336882 3.624778 3.143245 4.802930 18 O 5.978007 5.035710 3.126073 3.051556 3.991436 19 O 4.796774 6.056325 6.127936 6.466308 7.009493 20 H 7.703739 7.993351 6.826255 6.729328 7.804942 21 H 7.177248 7.885241 7.115869 7.051667 8.168260 22 H 6.959620 7.757622 7.166985 7.341056 8.053539 16 17 18 19 20 16 N 0.000000 17 O 1.204036 0.000000 18 O 1.209516 2.161059 0.000000 19 O 4.189078 4.379606 4.905145 0.000000 20 H 3.962610 3.915697 4.074948 3.677894 0.000000 21 H 4.378453 4.110862 4.929195 2.658282 1.792701 22 H 4.598607 4.788476 4.831911 2.570776 1.795031 21 22 21 H 0.000000 22 H 1.784441 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 3.841726 -1.018747 0.348566 2 8 0 2.459410 -0.667736 0.258369 3 6 0 2.204097 0.602575 -0.024617 4 6 0 0.749366 0.935021 -0.094786 5 6 0 -0.284038 0.006367 -0.055585 6 6 0 -1.601690 0.440273 0.026088 7 6 0 -1.909859 1.783579 0.041159 8 6 0 -0.889343 2.709743 -0.050372 9 6 0 0.422529 2.286621 -0.114492 10 1 0 1.234211 3.003310 -0.152783 11 1 0 -1.119845 3.768491 -0.056984 12 1 0 -2.949079 2.084168 0.108965 13 7 0 -2.752544 -0.490319 0.030956 14 8 0 -2.704712 -1.451679 -0.700965 15 8 0 -3.706131 -0.157420 0.697976 16 7 0 0.014920 -1.444810 -0.083493 17 8 0 0.375511 -1.900045 -1.138216 18 8 0 -0.202440 -2.054233 0.938410 19 8 0 3.063761 1.425877 -0.193493 20 1 0 3.861372 -2.066968 0.637620 21 1 0 4.322956 -0.876020 -0.620299 22 1 0 4.333834 -0.397776 1.098828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9383361 0.4423078 0.3221006 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 1135.1870125683 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= 1.37D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.93D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003459 -0.000993 -0.002353 Ang= 0.49 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) = -869.039800804 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 0.000079430 0.000323446 -0.002952119 2 8 -0.000995910 -0.003346956 0.005698631 3 6 0.000894933 0.005834358 -0.011827751 4 6 -0.002201355 -0.003357413 0.004084468 5 6 -0.001013756 0.000227729 -0.001198548 6 6 -0.006046373 0.000677989 -0.002834513 7 6 0.001707461 -0.000855427 0.004216398 8 6 0.004753238 0.000011651 0.001379886 9 6 0.003946307 -0.000538603 -0.003398904 10 1 -0.001308492 0.000126710 -0.000420794 11 1 -0.001282435 0.000216774 -0.000446054 12 1 -0.000834614 0.000087033 -0.001699172 13 7 0.001919615 0.005799482 0.004773560 14 8 -0.000134897 -0.002565943 -0.007257903 15 8 -0.000459094 -0.002623894 -0.002203137 16 7 -0.006069286 0.000128548 0.013272961 17 8 0.002366670 -0.000783561 -0.002524792 18 8 0.002818865 0.001017664 -0.002337113 19 8 0.001485233 -0.000452769 0.003725038 20 1 0.001304334 0.000363336 0.000983043 21 1 0.000140319 -0.001680366 0.000412703 22 1 -0.001070194 0.001390213 0.000554111 ------------------------------------------------------------------- Cartesian Forces: Max 0.013272961 RMS 0.003451403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010755343 RMS 0.002912152 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 7 6 8 9 DE= -6.65D-04 DEPred=-5.75D-03 R= 1.16D-01 Trust test= 1.16D-01 RLast= 2.46D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00986 0.01537 0.01974 0.02069 Eigenvalues --- 0.02153 0.02292 0.02472 0.02713 0.02789 Eigenvalues --- 0.02808 0.02857 0.02863 0.02872 0.03132 Eigenvalues --- 0.10379 0.10789 0.11019 0.11311 0.15598 Eigenvalues --- 0.15991 0.16000 0.16001 0.16008 0.16103 Eigenvalues --- 0.22117 0.23374 0.23931 0.24736 0.24927 Eigenvalues --- 0.24965 0.24977 0.24991 0.25023 0.25343 Eigenvalues --- 0.25558 0.30978 0.31967 0.32015 0.32326 Eigenvalues --- 0.33182 0.33302 0.33368 0.34114 0.34924 Eigenvalues --- 0.42933 0.45430 0.47286 0.50795 0.51308 Eigenvalues --- 0.53953 0.55525 0.56907 0.58200 0.79257 Eigenvalues --- 0.93219 0.94245 0.95006 0.95307 0.96346 RFO step: Lambda=-2.25979578D-03 EMin= 5.87224500D-03 Quartic linear search produced a step of -0.44885. Iteration 1 RMS(Cart)= 0.05918589 RMS(Int)= 0.00364885 Iteration 2 RMS(Cart)= 0.00369513 RMS(Int)= 0.00023235 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00023226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70048 0.00098 0.00294 0.00251 0.00546 2.70594 R2 2.05512 -0.00152 0.00009 -0.01139 -0.01130 2.04382 R3 2.06201 -0.00168 -0.00072 -0.00995 -0.01067 2.05135 R4 2.06203 -0.00181 -0.00068 -0.01027 -0.01094 2.05108 R5 2.50626 -0.00068 -0.00178 -0.01239 -0.01417 2.49209 R6 2.82303 0.00350 0.00030 0.03944 0.03975 2.86278 R7 2.27189 -0.00103 -0.00251 -0.00107 -0.00357 2.26832 R8 2.62656 0.00109 -0.01121 0.02659 0.01537 2.64193 R9 2.62803 0.00256 -0.00224 0.01845 0.01621 2.64425 R10 2.62608 -0.00803 -0.01369 0.01551 0.00181 2.62789 R11 2.80041 -0.00219 -0.00605 0.00392 -0.00214 2.79828 R12 2.60458 0.00379 0.00089 0.01389 0.01478 2.61936 R13 2.79685 -0.00414 -0.00448 -0.00521 -0.00970 2.78716 R14 2.61002 0.00456 0.00198 0.01513 0.01710 2.62712 R15 2.04835 -0.00177 -0.00119 -0.00762 -0.00882 2.03954 R16 2.60765 0.00389 0.00085 0.01548 0.01634 2.62400 R17 2.04765 -0.00136 -0.00065 -0.00808 -0.00873 2.03892 R18 2.04749 -0.00073 0.00119 -0.00893 -0.00774 2.03975 R19 2.28509 -0.00083 0.00022 -0.00398 -0.00376 2.28134 R20 2.28732 0.00003 0.00080 -0.00463 -0.00383 2.28349 R21 2.27530 -0.00092 0.00253 -0.00964 -0.00710 2.26820 R22 2.28565 -0.00226 0.00194 -0.00757 -0.00564 2.28002 A1 1.84523 -0.00101 0.00043 -0.01058 -0.01016 1.83507 A2 1.91605 0.00006 0.00005 -0.00048 -0.00043 1.91562 A3 1.91756 0.00052 -0.00071 0.00272 0.00201 1.91957 A4 1.93276 0.00044 0.00109 0.00523 0.00632 1.93907 A5 1.93651 0.00035 0.00148 0.00525 0.00673 1.94325 A6 1.91471 -0.00037 -0.00225 -0.00232 -0.00457 1.91013 A7 2.02078 -0.00009 0.00533 -0.01409 -0.00876 2.01202 A8 1.99395 -0.00551 -0.01494 -0.01800 -0.03308 1.96086 A9 2.15106 0.00713 0.02294 0.00383 0.02663 2.17769 A10 2.13805 -0.00164 -0.00856 0.01383 0.00512 2.14318 A11 2.18219 0.00098 -0.00130 0.01286 0.01156 2.19374 A12 2.03287 -0.00134 -0.00013 -0.01080 -0.01093 2.02194 A13 2.06578 0.00039 0.00076 -0.00053 0.00022 2.06600 A14 2.09211 0.00145 0.00360 -0.00540 -0.00183 2.09027 A15 2.09874 0.00746 0.01032 0.00959 0.01987 2.11861 A16 2.09227 -0.00891 -0.01393 -0.00400 -0.01797 2.07430 A17 2.11409 0.00191 0.00251 0.00415 0.00667 2.12076 A18 2.14262 -0.01076 -0.02349 -0.00128 -0.02479 2.11783 A19 2.02518 0.00885 0.02022 -0.00139 0.01885 2.04404 A20 2.08016 -0.00132 -0.00438 0.00162 -0.00276 2.07740 A21 2.07753 0.00002 -0.00009 -0.00732 -0.00743 2.07010 A22 2.12538 0.00130 0.00440 0.00591 0.01030 2.13567 A23 2.09429 -0.00123 -0.00080 -0.00172 -0.00251 2.09178 A24 2.09259 0.00061 0.00135 -0.00007 0.00127 2.09386 A25 2.09620 0.00062 -0.00056 0.00180 0.00124 2.09743 A26 2.11856 -0.00121 -0.00177 0.00196 0.00020 2.11876 A27 2.05704 -0.00060 -0.00414 -0.01140 -0.01556 2.04148 A28 2.10717 0.00182 0.00578 0.00984 0.01560 2.12277 A29 2.05684 -0.00587 -0.01362 0.00761 -0.00531 2.05154 A30 2.02805 0.00227 0.00427 -0.00154 0.00343 2.03148 A31 2.19368 0.00445 0.01086 -0.00536 0.00621 2.19989 A32 2.03439 -0.00081 -0.00031 0.00392 0.00279 2.03718 A33 2.02778 -0.00032 -0.00766 0.01234 0.00386 2.03164 A34 2.21859 0.00157 0.00862 -0.01257 -0.00478 2.21381 D1 3.08813 0.00023 -0.00105 0.00972 0.00866 3.09679 D2 -1.10964 0.00021 0.00052 0.00961 0.01013 -1.09951 D3 0.99745 0.00012 -0.00268 0.00815 0.00547 1.00292 D4 -3.12970 0.00060 0.01669 -0.01504 0.00157 -3.12813 D5 -0.00500 -0.00113 -0.00099 -0.03741 -0.03832 -0.04332 D6 -0.14725 -0.00205 0.00239 -0.06687 -0.06455 -0.21180 D7 2.91928 -0.00149 -0.00697 -0.04256 -0.04953 2.86975 D8 3.01110 -0.00043 0.01876 -0.04458 -0.02582 2.98528 D9 -0.20556 0.00013 0.00940 -0.02027 -0.01080 -0.21636 D10 3.01273 0.00044 -0.01223 0.02574 0.01359 3.02632 D11 -0.11551 -0.00003 -0.01179 0.00941 -0.00255 -0.11806 D12 -0.05250 -0.00006 -0.00267 0.00140 -0.00136 -0.05386 D13 3.10244 -0.00053 -0.00222 -0.01494 -0.01750 3.08494 D14 -3.03303 -0.00083 0.01000 -0.02882 -0.01876 -3.05179 D15 0.07793 -0.00038 0.00584 -0.01396 -0.00820 0.06973 D16 0.03872 -0.00028 0.00118 -0.00555 -0.00434 0.03438 D17 -3.13351 0.00017 -0.00299 0.00931 0.00622 -3.12728 D18 0.02399 0.00034 0.00304 0.00308 0.00618 0.03017 D19 3.10885 0.00083 -0.00914 0.03571 0.02612 3.13497 D20 -3.13090 0.00093 0.00279 0.01946 0.02220 -3.10870 D21 -0.04604 0.00142 -0.00939 0.05209 0.04214 -0.00391 D22 -1.28205 0.00353 0.02077 0.11593 0.13674 -1.14531 D23 1.92904 -0.00268 -0.03009 0.06390 0.03387 1.96291 D24 1.87289 0.00299 0.02108 0.09960 0.12062 1.99352 D25 -1.19920 -0.00322 -0.02978 0.04757 0.01776 -1.18145 D26 0.02001 -0.00038 -0.00196 -0.00328 -0.00520 0.01482 D27 -3.13816 -0.00007 -0.00527 0.01136 0.00617 -3.13200 D28 -3.06848 -0.00024 0.01143 -0.03380 -0.02298 -3.09147 D29 0.05652 0.00007 0.00812 -0.01916 -0.01162 0.04490 D30 -0.68858 0.00588 0.03183 0.13870 0.17058 -0.51799 D31 2.55013 -0.00334 -0.03424 0.13148 0.09732 2.64745 D32 2.39897 0.00617 0.01951 0.16995 0.18939 2.58836 D33 -0.64551 -0.00305 -0.04655 0.16273 0.11612 -0.52939 D34 -0.03423 0.00016 0.00066 -0.00101 -0.00049 -0.03472 D35 3.12306 0.00007 0.00148 -0.00171 -0.00024 3.12282 D36 3.12442 -0.00014 0.00413 -0.01594 -0.01212 3.11230 D37 -0.00147 -0.00024 0.00496 -0.01664 -0.01187 -0.01334 D38 0.00476 0.00019 -0.00019 0.00545 0.00534 0.01010 D39 -3.10533 -0.00023 0.00433 -0.00946 -0.00516 -3.11048 D40 3.13062 0.00029 -0.00100 0.00614 0.00509 3.13571 D41 0.02053 -0.00013 0.00352 -0.00878 -0.00540 0.01513 Item Value Threshold Converged? Maximum Force 0.010755 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.278688 0.001800 NO RMS Displacement 0.058975 0.001200 NO Predicted change in Energy=-2.349905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031276 -0.133969 0.000305 2 8 0 0.104975 -0.247209 1.421225 3 6 0 1.302084 0.035888 1.896523 4 6 0 1.376839 -0.123089 3.401219 5 6 0 0.285310 -0.286134 4.259424 6 6 0 0.500539 -0.558879 5.605940 7 6 0 1.779869 -0.639822 6.133242 8 6 0 2.869163 -0.425462 5.296475 9 6 0 2.664677 -0.176343 3.945838 10 1 0 3.490252 -0.034108 3.265194 11 1 0 3.871108 -0.467599 5.694547 12 1 0 1.892921 -0.862953 7.183131 13 7 0 -0.625067 -0.729109 6.543684 14 8 0 -1.643867 -0.125718 6.308367 15 8 0 -0.427225 -1.446281 7.495884 16 7 0 -1.106574 -0.171317 3.767287 17 8 0 -1.452828 0.908770 3.374620 18 8 0 -1.762120 -1.184221 3.770607 19 8 0 2.253563 0.327951 1.225547 20 1 0 -1.045809 -0.442987 -0.211737 21 1 0 0.135488 0.894752 -0.303484 22 1 0 0.689222 -0.777944 -0.493905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431923 0.000000 3 C 2.324295 1.318758 0.000000 4 C 3.680913 2.356570 1.514916 0.000000 5 C 4.273579 2.844188 2.592456 1.398047 0.000000 6 C 5.646816 4.214908 3.841353 2.412180 1.390619 7 C 6.414752 5.016225 4.316786 2.809519 2.422807 8 C 6.045406 4.763410 3.772036 2.431143 2.787685 9 C 4.778827 3.595938 2.470099 1.399276 2.402453 10 H 4.803190 3.860795 2.581906 2.119654 3.365066 11 H 6.911173 5.700317 4.612848 3.405792 3.866583 12 H 7.471743 6.064277 5.394926 3.888007 3.386030 13 N 6.597165 5.196611 5.088735 3.774913 2.498570 14 O 6.510927 5.192048 5.307458 4.192396 2.818798 15 O 7.619885 6.214699 6.044847 4.666022 3.511171 16 N 3.917629 2.641518 3.056849 2.510712 1.480784 17 O 3.807114 2.752960 3.245956 3.012052 2.287311 18 O 4.279490 3.143824 3.793442 3.333993 2.288552 19 O 2.633453 2.232830 1.200343 2.388647 3.668179 20 H 1.081541 2.007286 3.191659 4.361767 4.667736 21 H 1.085525 2.068726 2.634127 4.037546 4.715619 22 H 1.085387 2.071412 2.598475 4.009195 4.795744 6 7 8 9 10 6 C 0.000000 7 C 1.386103 0.000000 8 C 2.392478 1.390213 0.000000 9 C 2.754228 2.404670 1.388559 0.000000 10 H 3.833127 3.393818 2.159864 1.079389 0.000000 11 H 3.372969 2.143688 1.078949 2.144363 2.496942 12 H 2.125728 1.079275 2.168852 3.398104 4.311459 13 N 1.474900 2.441341 3.722549 4.228093 5.307294 14 O 2.297718 3.466545 4.634783 4.914027 5.968959 15 O 2.284757 2.716327 4.092145 4.876006 5.936295 16 N 2.472582 3.761487 4.267258 3.775479 4.626201 17 O 3.308841 4.523102 4.914601 4.296232 5.033392 18 O 2.979786 4.292330 4.934853 4.543463 5.400520 19 O 4.800772 5.024584 4.185577 2.797018 2.412602 20 H 6.020797 6.948522 6.757790 5.578910 5.729929 21 H 6.096524 6.818383 6.369889 5.059721 4.985247 22 H 6.106694 6.717713 6.197168 4.896495 4.746566 11 12 13 14 15 11 H 0.000000 12 H 2.507072 0.000000 13 N 4.583122 2.601359 0.000000 14 O 5.559551 3.717203 1.207232 0.000000 15 O 4.762174 2.412709 1.208372 2.152742 0.000000 16 N 5.345973 4.598186 2.872517 2.597662 3.998684 17 O 5.968312 5.370083 3.662076 3.116654 4.856227 18 O 5.995694 5.010774 3.031496 2.752206 3.965892 19 O 4.818851 6.086142 6.138930 6.421125 7.046393 20 H 7.685108 7.968474 6.774555 6.555157 7.797221 21 H 7.196335 7.888441 7.078070 6.922719 8.162550 22 H 6.965462 7.771294 7.159427 7.220776 8.095051 16 17 18 19 20 16 N 0.000000 17 O 1.200279 0.000000 18 O 1.206534 2.152459 0.000000 19 O 4.242669 4.323563 4.988959 0.000000 20 H 3.988751 3.854202 4.113587 3.680487 0.000000 21 H 4.387528 4.006419 4.951895 2.673095 1.787016 22 H 4.663758 4.732744 4.935606 2.574234 1.789455 21 22 21 H 0.000000 22 H 1.772229 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 3.819792 -1.044666 0.391907 2 8 0 2.443007 -0.661812 0.300865 3 6 0 2.229139 0.596787 -0.029758 4 6 0 0.753438 0.934157 -0.088572 5 6 0 -0.295882 0.010563 -0.067657 6 6 0 -1.609557 0.459878 0.011052 7 6 0 -1.912495 1.812271 0.034348 8 6 0 -0.877016 2.736867 -0.040468 9 6 0 0.439120 2.297658 -0.095043 10 1 0 1.266234 2.990525 -0.125024 11 1 0 -1.096680 3.793218 -0.041101 12 1 0 -2.947814 2.108791 0.105249 13 7 0 -2.743317 -0.483340 0.027077 14 8 0 -2.603854 -1.533759 -0.551350 15 8 0 -3.740272 -0.115224 0.602172 16 7 0 -0.041859 -1.446883 -0.131247 17 8 0 0.436818 -1.867430 -1.148438 18 8 0 -0.305719 -2.081284 0.860538 19 8 0 3.090419 1.413756 -0.207472 20 1 0 3.805217 -2.077363 0.712929 21 1 0 4.293645 -0.944051 -0.579537 22 1 0 4.333202 -0.414632 1.111304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9352865 0.4457835 0.3211652 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 1136.3795738677 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= 1.30D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 9.00D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000446 0.003516 0.001809 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) = -869.040741901 A.U. after 17 cycles NFock= 17 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 -0.000781416 -0.000339873 0.001186053 2 8 -0.002170818 -0.001438125 -0.002161995 3 6 0.001694865 -0.001530067 0.007362655 4 6 0.001494683 -0.000223558 0.002012138 5 6 0.004057349 0.001594716 0.002099131 6 6 0.003137890 0.001553631 -0.002949731 7 6 0.000522852 0.000653127 -0.006661970 8 6 -0.005798998 -0.000147524 -0.001691620 9 6 -0.007094113 -0.001500158 0.002171395 10 1 0.002016638 0.000139189 -0.000881542 11 1 0.001552452 0.000024506 0.000724673 12 1 0.000447032 0.000024354 0.001312981 13 7 -0.000025842 0.001179587 -0.001770362 14 8 -0.000665336 0.002196611 0.000560464 15 8 0.000659054 -0.002245752 0.003131982 16 7 0.001698638 -0.006336561 -0.006080287 17 8 -0.000744592 0.007224052 0.001859657 18 8 0.000934039 -0.002452181 -0.000251658 19 8 -0.000054551 0.001553239 0.002420328 20 1 -0.002197462 -0.000463094 -0.001214384 21 1 0.000205470 0.002047150 -0.000414715 22 1 0.001112167 -0.001513271 -0.000763191 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362655 RMS 0.002651990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008121939 RMS 0.002291761 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 7 6 8 9 10 DE= -9.41D-04 DEPred=-2.35D-03 R= 4.00D-01 Trust test= 4.00D-01 RLast= 3.82D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00584 0.01523 0.01589 0.01846 0.02076 Eigenvalues --- 0.02127 0.02327 0.02375 0.02735 0.02806 Eigenvalues --- 0.02856 0.02863 0.02871 0.02955 0.04457 Eigenvalues --- 0.10387 0.10831 0.10952 0.11743 0.15620 Eigenvalues --- 0.15984 0.16000 0.16005 0.16010 0.16122 Eigenvalues --- 0.22100 0.23304 0.24096 0.24701 0.24936 Eigenvalues --- 0.24968 0.24981 0.25029 0.25260 0.25376 Eigenvalues --- 0.26878 0.31964 0.32005 0.32316 0.32608 Eigenvalues --- 0.33197 0.33307 0.33772 0.34234 0.35250 Eigenvalues --- 0.42917 0.46307 0.47253 0.50741 0.51319 Eigenvalues --- 0.55313 0.56370 0.56911 0.58630 0.80934 Eigenvalues --- 0.93594 0.94339 0.95303 0.96004 0.96957 RFO step: Lambda=-9.99899656D-04 EMin= 5.83598989D-03 Quartic linear search produced a step of -0.36047. Iteration 1 RMS(Cart)= 0.03693408 RMS(Int)= 0.00123976 Iteration 2 RMS(Cart)= 0.00144980 RMS(Int)= 0.00010815 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00010812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70594 0.00133 -0.00197 0.00216 0.00019 2.70613 R2 2.04382 0.00245 0.00407 0.00129 0.00536 2.04918 R3 2.05135 0.00209 0.00385 0.00106 0.00490 2.05625 R4 2.05108 0.00197 0.00394 0.00067 0.00461 2.05570 R5 2.49209 0.00513 0.00511 0.00422 0.00932 2.50142 R6 2.86278 -0.00644 -0.01433 -0.00361 -0.01794 2.84484 R7 2.26832 -0.00102 0.00129 -0.00091 0.00037 2.26869 R8 2.64193 -0.00812 -0.00554 -0.00633 -0.01188 2.63005 R9 2.64425 -0.00644 -0.00584 -0.00368 -0.00952 2.63473 R10 2.62789 -0.00281 -0.00065 -0.00385 -0.00451 2.62338 R11 2.79828 -0.00042 0.00077 -0.00162 -0.00085 2.79742 R12 2.61936 -0.00316 -0.00533 -0.00005 -0.00538 2.61398 R13 2.78716 0.00109 0.00350 -0.00168 0.00181 2.78897 R14 2.62712 -0.00548 -0.00616 -0.00147 -0.00763 2.61949 R15 2.03954 0.00131 0.00318 0.00021 0.00339 2.04292 R16 2.62400 -0.00497 -0.00589 -0.00127 -0.00715 2.61684 R17 2.03892 0.00171 0.00315 0.00088 0.00403 2.04295 R18 2.03975 0.00212 0.00279 0.00150 0.00429 2.04403 R19 2.28134 0.00153 0.00135 0.00064 0.00199 2.28333 R20 2.28349 0.00392 0.00138 0.00168 0.00306 2.28655 R21 2.26820 0.00610 0.00256 0.00219 0.00475 2.27295 R22 2.28002 0.00156 0.00203 -0.00083 0.00120 2.28122 A1 1.83507 0.00117 0.00366 0.00026 0.00393 1.83900 A2 1.91562 -0.00035 0.00015 -0.00134 -0.00119 1.91443 A3 1.91957 -0.00032 -0.00072 0.00020 -0.00052 1.91905 A4 1.93907 -0.00039 -0.00228 0.00006 -0.00221 1.93686 A5 1.94325 -0.00039 -0.00243 -0.00006 -0.00249 1.94076 A6 1.91013 0.00030 0.00165 0.00081 0.00246 1.91259 A7 2.01202 0.00296 0.00316 0.00330 0.00646 2.01847 A8 1.96086 0.00205 0.01193 -0.00557 0.00640 1.96726 A9 2.17769 0.00126 -0.00960 0.00725 -0.00230 2.17539 A10 2.14318 -0.00328 -0.00185 -0.00158 -0.00338 2.13980 A11 2.19374 -0.00233 -0.00417 -0.00900 -0.01315 2.18059 A12 2.02194 0.00018 0.00394 0.00443 0.00839 2.03033 A13 2.06600 0.00214 -0.00008 0.00516 0.00508 2.07108 A14 2.09027 -0.00061 0.00066 -0.00093 -0.00029 2.08998 A15 2.11861 -0.00497 -0.00716 -0.00840 -0.01554 2.10307 A16 2.07430 0.00558 0.00648 0.00932 0.01583 2.09013 A17 2.12076 -0.00132 -0.00240 -0.00169 -0.00411 2.11665 A18 2.11783 0.00288 0.00894 -0.00110 0.00787 2.12570 A19 2.04404 -0.00158 -0.00680 0.00309 -0.00367 2.04036 A20 2.07740 0.00064 0.00099 0.00202 0.00299 2.08039 A21 2.07010 0.00003 0.00268 -0.00136 0.00133 2.07143 A22 2.13567 -0.00067 -0.00371 -0.00066 -0.00436 2.13131 A23 2.09178 -0.00047 0.00091 -0.00141 -0.00052 2.09126 A24 2.09386 0.00017 -0.00046 0.00009 -0.00038 2.09348 A25 2.09743 0.00030 -0.00045 0.00142 0.00097 2.09840 A26 2.11876 -0.00036 -0.00007 -0.00276 -0.00283 2.11593 A27 2.04148 0.00079 0.00561 0.00102 0.00664 2.04812 A28 2.12277 -0.00044 -0.00562 0.00184 -0.00377 2.11899 A29 2.05154 -0.00018 0.00191 -0.00238 -0.00015 2.05138 A30 2.03148 0.00005 -0.00124 0.00147 0.00055 2.03203 A31 2.19989 0.00008 -0.00224 0.00147 -0.00046 2.19943 A32 2.03718 -0.00210 -0.00101 -0.00615 -0.00667 2.03051 A33 2.03164 -0.00106 -0.00139 0.00112 0.00023 2.03186 A34 2.21381 0.00324 0.00172 0.00477 0.00699 2.22080 D1 3.09679 0.00023 -0.00312 0.01290 0.00978 3.10657 D2 -1.09951 0.00025 -0.00365 0.01243 0.00878 -1.09073 D3 1.00292 0.00019 -0.00197 0.01271 0.01074 1.01367 D4 -3.12813 -0.00026 -0.00057 -0.01390 -0.01454 3.14051 D5 -0.04332 0.00025 0.01381 -0.01204 0.00185 -0.04147 D6 -0.21180 -0.00076 0.02327 -0.05019 -0.02694 -0.23874 D7 2.86975 -0.00101 0.01785 -0.03790 -0.02011 2.84964 D8 2.98528 -0.00143 0.00931 -0.05235 -0.04298 2.94230 D9 -0.21636 -0.00168 0.00389 -0.04006 -0.03615 -0.25251 D10 3.02632 0.00014 -0.00490 0.02293 0.01798 3.04430 D11 -0.11806 0.00036 0.00092 0.01808 0.01901 -0.09905 D12 -0.05386 0.00046 0.00049 0.01040 0.01092 -0.04294 D13 3.08494 0.00069 0.00631 0.00554 0.01195 3.09690 D14 -3.05179 0.00043 0.00676 -0.01395 -0.00725 -3.05905 D15 0.06973 0.00023 0.00296 -0.00791 -0.00498 0.06475 D16 0.03438 0.00004 0.00156 -0.00312 -0.00155 0.03283 D17 -3.12728 -0.00016 -0.00224 0.00292 0.00073 -3.12655 D18 0.03017 -0.00076 -0.00223 -0.01278 -0.01501 0.01516 D19 3.13497 -0.00143 -0.00941 -0.00268 -0.01202 3.12294 D20 -3.10870 -0.00096 -0.00800 -0.00802 -0.01598 -3.12468 D21 -0.00391 -0.00164 -0.01519 0.00208 -0.01300 -0.01691 D22 -1.14531 -0.00377 -0.04929 -0.06289 -0.11219 -1.25750 D23 1.96291 -0.00120 -0.01221 -0.07049 -0.08271 1.88020 D24 1.99352 -0.00355 -0.04348 -0.06772 -0.11118 1.88233 D25 -1.18145 -0.00099 -0.00640 -0.07531 -0.08170 -1.26315 D26 0.01482 0.00047 0.00187 0.00718 0.00905 0.02387 D27 -3.13200 -0.00006 -0.00222 0.00564 0.00341 -3.12859 D28 -3.09147 0.00102 0.00829 -0.00243 0.00597 -3.08550 D29 0.04490 0.00049 0.00419 -0.00396 0.00033 0.04523 D30 -0.51799 -0.00148 -0.06149 0.08724 0.02572 -0.49227 D31 2.64745 0.00042 -0.03508 0.06353 0.02844 2.67589 D32 2.58836 -0.00212 -0.06827 0.09681 0.02856 2.61692 D33 -0.52939 -0.00022 -0.04186 0.07311 0.03128 -0.49811 D34 -0.03472 0.00004 0.00018 0.00036 0.00056 -0.03416 D35 3.12282 -0.00024 0.00009 -0.00601 -0.00593 3.11689 D36 3.11230 0.00059 0.00437 0.00196 0.00638 3.11868 D37 -0.01334 0.00031 0.00428 -0.00441 -0.00010 -0.01345 D38 0.01010 -0.00025 -0.00192 -0.00225 -0.00422 0.00589 D39 -3.11048 -0.00006 0.00186 -0.00856 -0.00670 -3.11719 D40 3.13571 0.00003 -0.00184 0.00412 0.00228 3.13799 D41 0.01513 0.00023 0.00195 -0.00219 -0.00021 0.01492 Item Value Threshold Converged? Maximum Force 0.008122 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.238395 0.001800 NO RMS Displacement 0.036991 0.001200 NO Predicted change in Energy=-1.070759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046090 -0.135935 0.013488 2 8 0 0.105263 -0.272903 1.430890 3 6 0 1.300566 0.031071 1.911527 4 6 0 1.385751 -0.134475 3.405396 5 6 0 0.293566 -0.293053 4.253326 6 6 0 0.500065 -0.553108 5.601255 7 6 0 1.775907 -0.641447 6.128343 8 6 0 2.866487 -0.438068 5.297225 9 6 0 2.668332 -0.190832 3.949187 10 1 0 3.501188 -0.050677 3.273400 11 1 0 3.868351 -0.481574 5.701096 12 1 0 1.888393 -0.857756 7.181560 13 7 0 -0.624399 -0.706123 6.544828 14 8 0 -1.649792 -0.119209 6.291733 15 8 0 -0.418935 -1.391065 7.520900 16 7 0 -1.086553 -0.184296 3.729085 17 8 0 -1.458711 0.919933 3.430940 18 8 0 -1.711590 -1.213580 3.644454 19 8 0 2.240919 0.362459 1.242783 20 1 0 -1.059553 -0.457388 -0.199679 21 1 0 0.100984 0.903674 -0.272141 22 1 0 0.681100 -0.761428 -0.499665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432025 0.000000 3 C 2.333222 1.323692 0.000000 4 C 3.681739 2.357432 1.505425 0.000000 5 C 4.256322 2.828782 2.569655 1.391762 0.000000 6 C 5.629872 4.198372 3.820493 2.404474 1.388231 7 C 6.400520 4.999294 4.296483 2.797085 2.415450 8 C 6.040882 4.753965 3.759674 2.421521 2.780410 9 C 4.781299 3.594145 2.464159 1.394238 2.396344 10 H 4.818451 3.869952 2.589231 2.121207 3.362713 11 H 6.913117 5.695528 4.606209 3.399121 3.861434 12 H 7.459524 6.049117 5.376691 3.877525 3.381851 13 N 6.581637 5.183864 5.071136 3.771408 2.502852 14 O 6.479853 5.170265 5.283314 4.188758 2.821695 15 O 7.620735 6.213960 6.036905 4.666186 3.519990 16 N 3.858829 2.590363 3.008029 2.493901 1.480332 17 O 3.845690 2.805187 3.272965 3.033709 2.284322 18 O 4.137526 3.014249 3.691244 3.288638 2.288831 19 O 2.643855 2.236089 1.200541 2.378055 3.644893 20 H 1.084380 2.012358 3.204051 4.368105 4.656950 21 H 1.088118 2.069943 2.639856 4.031458 4.684986 22 H 1.087829 2.072989 2.612592 4.017350 4.791709 6 7 8 9 10 6 C 0.000000 7 C 1.383256 0.000000 8 C 2.388644 1.386176 0.000000 9 C 2.749901 2.397539 1.384773 0.000000 10 H 3.831199 3.387668 2.156103 1.081656 0.000000 11 H 3.370525 2.141593 1.081081 2.143307 2.492827 12 H 2.125472 1.081069 2.164145 3.391360 4.304206 13 N 1.475860 2.437029 3.716807 4.224329 5.305875 14 O 2.299329 3.469127 4.635460 4.913130 5.970563 15 O 2.287306 2.705268 4.080065 4.871233 5.933402 16 N 2.481612 3.762858 4.260280 3.761336 4.612252 17 O 3.273671 4.491842 4.902502 4.305213 5.056431 18 O 3.026006 4.319684 4.928677 4.508058 5.353791 19 O 4.781748 5.009267 4.179794 2.795252 2.425359 20 H 6.007695 6.936682 6.755006 5.584018 5.747003 21 H 6.064508 6.794038 6.361298 5.060516 5.004301 22 H 6.107159 6.718890 6.203580 4.905808 4.763831 11 12 13 14 15 11 H 0.000000 12 H 2.500703 0.000000 13 N 4.576801 2.596642 0.000000 14 O 5.561480 3.722365 1.208286 0.000000 15 O 4.745491 2.392349 1.209992 2.154873 0.000000 16 N 5.341187 4.606890 2.900740 2.624621 4.034831 17 O 5.957803 5.332020 3.610600 3.049667 4.811405 18 O 5.991774 5.059408 3.138736 2.865231 4.090146 19 O 4.820527 6.073077 6.120751 6.392302 7.040200 20 H 7.687910 7.958226 6.763105 6.526957 7.803171 21 H 7.196633 7.864803 7.041923 6.869930 8.140493 22 H 6.977559 7.776121 7.164653 7.208924 8.120097 16 17 18 19 20 16 N 0.000000 17 O 1.202795 0.000000 18 O 1.207170 2.159031 0.000000 19 O 4.189595 4.334289 4.886128 0.000000 20 H 3.938336 3.903553 3.971692 3.694044 0.000000 21 H 4.313204 4.018173 4.807068 2.677168 1.790136 22 H 4.619524 4.780734 4.806571 2.594664 1.792290 21 22 21 H 0.000000 22 H 1.777882 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 3.811623 -1.025877 0.371475 2 8 0 2.433634 -0.640715 0.312378 3 6 0 2.204212 0.615218 -0.037137 4 6 0 0.736649 0.948024 -0.079579 5 6 0 -0.293728 0.012706 -0.057139 6 6 0 -1.611967 0.441729 0.016143 7 6 0 -1.928214 1.787927 0.049861 8 6 0 -0.908262 2.724088 -0.019301 9 6 0 0.409671 2.303378 -0.079747 10 1 0 1.226578 3.011625 -0.111842 11 1 0 -1.143195 3.779331 -0.017039 12 1 0 -2.968133 2.075067 0.119356 13 7 0 -2.740277 -0.509622 0.019285 14 8 0 -2.580567 -1.567449 -0.542364 15 8 0 -3.754952 -0.139813 0.564955 16 7 0 0.005369 -1.436017 -0.113064 17 8 0 0.389171 -1.861268 -1.170690 18 8 0 -0.158934 -2.058161 0.908307 19 8 0 3.058696 1.429104 -0.257920 20 1 0 3.807494 -2.058039 0.703897 21 1 0 4.259932 -0.936496 -0.615962 22 1 0 4.345395 -0.388751 1.073278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9359572 0.4480679 0.3230275 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 1137.5337987653 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= 1.27D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.49D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000707 -0.002269 -0.005210 Ang= 0.66 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) = -869.041950495 A.U. after 14 cycles NFock= 14 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 -0.000203485 0.000194999 0.000288200 2 8 0.000185028 -0.001082564 -0.000396878 3 6 0.000648338 0.000676619 0.000548719 4 6 0.000275519 -0.001310941 0.000538655 5 6 0.000841637 0.001020914 0.001065806 6 6 0.000229292 0.000524250 -0.000839522 7 6 0.001074506 0.000329915 -0.001795323 8 6 -0.001232177 -0.000128745 -0.000136762 9 6 -0.001751847 -0.000516709 -0.000116479 10 1 0.000458549 0.000075205 -0.000327349 11 1 0.000248774 -0.000139754 0.000102921 12 1 -0.000077223 0.000232142 0.000099201 13 7 -0.000409343 0.000387503 -0.001091942 14 8 0.000237678 0.000286700 -0.000960333 15 8 -0.000131495 -0.000652676 0.001134864 16 7 -0.001380681 -0.002724301 0.000941658 17 8 0.000054208 0.002120821 0.000029754 18 8 0.001410513 0.000278691 -0.000090870 19 8 -0.000400991 0.000483406 0.001549301 20 1 -0.000438987 -0.000044569 -0.000255429 21 1 0.000153791 0.000316379 -0.000164325 22 1 0.000208397 -0.000327285 -0.000123866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724301 RMS 0.000807623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703181 RMS 0.000793531 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -1.21D-03 DEPred=-1.07D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.1213D-01 6.7583D-01 Trust test= 1.13D+00 RLast= 2.25D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 -1 0 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01468 0.01632 0.01720 0.02077 Eigenvalues --- 0.02105 0.02262 0.02375 0.02734 0.02807 Eigenvalues --- 0.02856 0.02863 0.02877 0.02927 0.04475 Eigenvalues --- 0.10390 0.10819 0.11203 0.12575 0.15632 Eigenvalues --- 0.15993 0.16000 0.16007 0.16012 0.16127 Eigenvalues --- 0.22107 0.23320 0.24225 0.24652 0.24921 Eigenvalues --- 0.24975 0.24983 0.25062 0.25257 0.25553 Eigenvalues --- 0.26364 0.31967 0.32016 0.32230 0.33014 Eigenvalues --- 0.33201 0.33301 0.33704 0.34322 0.35567 Eigenvalues --- 0.43014 0.45328 0.47272 0.50850 0.51437 Eigenvalues --- 0.55083 0.55443 0.56872 0.58116 0.82931 Eigenvalues --- 0.93988 0.94340 0.95026 0.95317 0.96817 RFO step: Lambda=-3.76390253D-04 EMin= 4.49399927D-03 Quartic linear search produced a step of 0.19767. Iteration 1 RMS(Cart)= 0.03258007 RMS(Int)= 0.00068969 Iteration 2 RMS(Cart)= 0.00072122 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70613 0.00029 0.00004 0.00130 0.00134 2.70747 R2 2.04918 0.00049 0.00106 0.00065 0.00171 2.05089 R3 2.05625 0.00036 0.00097 0.00050 0.00147 2.05771 R4 2.05570 0.00037 0.00091 0.00047 0.00138 2.05708 R5 2.50142 0.00062 0.00184 0.00060 0.00244 2.50386 R6 2.84484 -0.00142 -0.00355 -0.00040 -0.00395 2.84090 R7 2.26869 -0.00105 0.00007 -0.00178 -0.00171 2.26699 R8 2.63005 -0.00135 -0.00235 -0.00168 -0.00402 2.62603 R9 2.63473 -0.00170 -0.00188 -0.00274 -0.00461 2.63012 R10 2.62338 -0.00270 -0.00089 -0.00342 -0.00432 2.61906 R11 2.79742 -0.00043 -0.00017 -0.00071 -0.00087 2.79655 R12 2.61398 -0.00029 -0.00106 0.00061 -0.00047 2.61350 R13 2.78897 -0.00038 0.00036 -0.00126 -0.00090 2.78807 R14 2.61949 -0.00127 -0.00151 -0.00162 -0.00313 2.61636 R15 2.04292 0.00004 0.00067 -0.00048 0.00019 2.04311 R16 2.61684 -0.00085 -0.00141 -0.00052 -0.00193 2.61491 R17 2.04295 0.00028 0.00080 0.00032 0.00112 2.04406 R18 2.04403 0.00058 0.00085 0.00111 0.00196 2.04599 R19 2.28333 0.00012 0.00039 0.00001 0.00040 2.28373 R20 2.28655 0.00128 0.00060 0.00130 0.00190 2.28846 R21 2.27295 0.00191 0.00094 0.00188 0.00282 2.27577 R22 2.28122 -0.00096 0.00024 -0.00234 -0.00210 2.27912 A1 1.83900 0.00026 0.00078 0.00047 0.00124 1.84024 A2 1.91443 0.00008 -0.00023 0.00050 0.00026 1.91470 A3 1.91905 -0.00016 -0.00010 -0.00128 -0.00139 1.91766 A4 1.93686 -0.00008 -0.00044 0.00038 -0.00006 1.93680 A5 1.94076 -0.00008 -0.00049 0.00001 -0.00048 1.94028 A6 1.91259 -0.00001 0.00049 -0.00006 0.00042 1.91301 A7 2.01847 0.00046 0.00128 0.00013 0.00141 2.01988 A8 1.96726 0.00102 0.00126 0.00204 0.00326 1.97052 A9 2.17539 0.00068 -0.00045 0.00177 0.00127 2.17666 A10 2.13980 -0.00170 -0.00067 -0.00334 -0.00406 2.13574 A11 2.18059 0.00115 -0.00260 0.00323 0.00054 2.18113 A12 2.03033 -0.00138 0.00166 -0.00413 -0.00256 2.02777 A13 2.07108 0.00024 0.00100 0.00189 0.00284 2.07392 A14 2.08998 0.00014 -0.00006 -0.00036 -0.00041 2.08957 A15 2.10307 0.00108 -0.00307 0.00013 -0.00295 2.10013 A16 2.09013 -0.00122 0.00313 0.00023 0.00336 2.09348 A17 2.11665 0.00005 -0.00081 -0.00064 -0.00147 2.11518 A18 2.12570 -0.00257 0.00156 -0.00905 -0.00749 2.11822 A19 2.04036 0.00252 -0.00073 0.00976 0.00904 2.04940 A20 2.08039 -0.00010 0.00059 0.00105 0.00162 2.08201 A21 2.07143 -0.00001 0.00026 -0.00183 -0.00156 2.06987 A22 2.13131 0.00010 -0.00086 0.00078 -0.00008 2.13124 A23 2.09126 -0.00025 -0.00010 -0.00092 -0.00103 2.09023 A24 2.09348 0.00012 -0.00007 0.00009 0.00000 2.09348 A25 2.09840 0.00013 0.00019 0.00089 0.00107 2.09947 A26 2.11593 -0.00007 -0.00056 -0.00065 -0.00119 2.11474 A27 2.04812 0.00005 0.00131 -0.00055 0.00074 2.04886 A28 2.11899 0.00002 -0.00075 0.00130 0.00054 2.11953 A29 2.05138 -0.00177 -0.00003 -0.00531 -0.00534 2.04604 A30 2.03203 0.00128 0.00011 0.00614 0.00624 2.03827 A31 2.19943 0.00049 -0.00009 -0.00073 -0.00082 2.19861 A32 2.03051 -0.00055 -0.00132 -0.00333 -0.00468 2.02583 A33 2.03186 -0.00080 0.00004 -0.00075 -0.00074 2.03113 A34 2.22080 0.00136 0.00138 0.00403 0.00538 2.22618 D1 3.10657 0.00014 0.00193 0.01686 0.01879 3.12536 D2 -1.09073 0.00023 0.00174 0.01783 0.01956 -1.07117 D3 1.01367 0.00017 0.00212 0.01725 0.01938 1.03304 D4 3.14051 0.00001 -0.00287 -0.01701 -0.01990 3.12061 D5 -0.04147 -0.00006 0.00037 -0.00412 -0.00373 -0.04520 D6 -0.23874 -0.00089 -0.00533 -0.05368 -0.05899 -0.29773 D7 2.84964 -0.00062 -0.00398 -0.03146 -0.03546 2.81418 D8 2.94230 -0.00089 -0.00850 -0.06640 -0.07487 2.86743 D9 -0.25251 -0.00061 -0.00715 -0.04418 -0.05134 -0.30384 D10 3.04430 0.00034 0.00355 0.03145 0.03503 3.07933 D11 -0.09905 0.00033 0.00376 0.03039 0.03417 -0.06488 D12 -0.04294 0.00011 0.00216 0.00892 0.01108 -0.03186 D13 3.09690 0.00010 0.00236 0.00786 0.01022 3.10712 D14 -3.05905 -0.00030 -0.00143 -0.02291 -0.02434 -3.08338 D15 0.06475 -0.00025 -0.00098 -0.01672 -0.01771 0.04704 D16 0.03283 -0.00002 -0.00031 -0.00210 -0.00239 0.03044 D17 -3.12655 0.00004 0.00014 0.00409 0.00424 -3.12231 D18 0.01516 -0.00006 -0.00297 -0.00780 -0.01075 0.00441 D19 3.12294 -0.00018 -0.00238 -0.00514 -0.00752 3.11542 D20 -3.12468 -0.00006 -0.00316 -0.00675 -0.00989 -3.13458 D21 -0.01691 -0.00018 -0.00257 -0.00409 -0.00666 -0.02357 D22 -1.25750 -0.00031 -0.02218 -0.01239 -0.03457 -1.29207 D23 1.88020 -0.00053 -0.01635 -0.02438 -0.04073 1.83948 D24 1.88233 -0.00031 -0.02198 -0.01345 -0.03543 1.84691 D25 -1.26315 -0.00054 -0.01615 -0.02544 -0.04159 -1.30473 D26 0.02387 -0.00008 0.00179 -0.00045 0.00135 0.02522 D27 -3.12859 -0.00014 0.00067 -0.00108 -0.00040 -3.12899 D28 -3.08550 0.00012 0.00118 -0.00264 -0.00146 -3.08696 D29 0.04523 0.00006 0.00007 -0.00327 -0.00321 0.04202 D30 -0.49227 0.00026 0.00508 0.04091 0.04599 -0.44628 D31 2.67589 0.00009 0.00562 0.03724 0.04286 2.71875 D32 2.61692 0.00011 0.00564 0.04328 0.04893 2.66584 D33 -0.49811 -0.00007 0.00618 0.03962 0.04580 -0.45231 D34 -0.03416 0.00018 0.00011 0.00733 0.00744 -0.02672 D35 3.11689 0.00005 -0.00117 0.00010 -0.00107 3.11582 D36 3.11868 0.00025 0.00126 0.00801 0.00926 3.12795 D37 -0.01345 0.00011 -0.00002 0.00077 0.00075 -0.01269 D38 0.00589 -0.00013 -0.00083 -0.00609 -0.00693 -0.00104 D39 -3.11719 -0.00018 -0.00133 -0.01251 -0.01383 -3.13102 D40 3.13799 0.00001 0.00045 0.00116 0.00161 3.13959 D41 0.01492 -0.00005 -0.00004 -0.00526 -0.00530 0.00962 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.148650 0.001800 NO RMS Displacement 0.032588 0.001200 NO Predicted change in Energy=-2.343612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045129 -0.129364 0.012541 2 8 0 0.114383 -0.310346 1.424818 3 6 0 1.295883 0.030046 1.918553 4 6 0 1.384019 -0.158197 3.407452 5 6 0 0.294652 -0.306786 4.257326 6 6 0 0.503208 -0.548219 5.606052 7 6 0 1.780605 -0.639849 6.128135 8 6 0 2.868839 -0.457359 5.291873 9 6 0 2.666839 -0.218268 3.943986 10 1 0 3.498103 -0.081311 3.263936 11 1 0 3.872138 -0.502972 5.693525 12 1 0 1.894764 -0.841131 7.184250 13 7 0 -0.626150 -0.679347 6.546324 14 8 0 -1.659211 -0.126545 6.250247 15 8 0 -0.422881 -1.312403 7.558470 16 7 0 -1.084176 -0.205157 3.729576 17 8 0 -1.464573 0.903433 3.452757 18 8 0 -1.692207 -1.240560 3.616366 19 8 0 2.221507 0.424225 1.265123 20 1 0 -1.050889 -0.470624 -0.210677 21 1 0 0.073840 0.923517 -0.238420 22 1 0 0.697683 -0.718563 -0.522282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432733 0.000000 3 C 2.335938 1.324984 0.000000 4 C 3.683574 2.359230 1.503337 0.000000 5 C 4.262056 2.838241 2.566277 1.389635 0.000000 6 C 5.635909 4.206006 3.815805 2.400372 1.385947 7 C 6.402685 5.000606 4.290022 2.791305 2.412242 8 C 6.039051 4.750027 3.753804 2.417691 2.778381 9 C 4.776916 3.587439 2.458365 1.391799 2.394429 10 H 4.809196 3.858027 2.583066 2.120344 3.361512 11 H 6.910726 5.690315 4.601262 3.396430 3.859996 12 H 7.463457 6.051656 5.370770 3.871880 3.378279 13 N 6.582581 5.187906 5.060998 3.763627 2.495233 14 O 6.443154 5.144335 5.246015 4.164580 2.796748 15 O 7.647438 6.238145 6.046898 4.672047 3.524723 16 N 3.860273 2.599908 2.999967 2.489569 1.479869 17 O 3.862198 2.842341 3.276691 3.040326 2.281848 18 O 4.115237 2.988636 3.664108 3.267769 2.287000 19 O 2.648218 2.237201 1.199637 2.372799 3.633239 20 H 1.085283 2.014545 3.208057 4.372327 4.669087 21 H 1.088896 2.071333 2.635188 4.022320 4.666276 22 H 1.088560 2.073181 2.622200 4.028384 4.814213 6 7 8 9 10 6 C 0.000000 7 C 1.383007 0.000000 8 C 2.388131 1.384518 0.000000 9 C 2.748205 2.394504 1.383752 0.000000 10 H 3.830523 3.386059 2.156366 1.082693 0.000000 11 H 3.370369 2.140592 1.081672 2.143522 2.494113 12 H 2.124366 1.081169 2.162681 3.388712 4.303125 13 N 1.475383 2.443135 3.719928 4.222384 5.304825 14 O 2.295398 3.480046 4.640167 4.903260 5.959696 15 O 2.292063 2.711740 4.087050 4.879344 5.944133 16 N 2.481661 3.761517 4.258016 3.757161 4.607541 17 O 3.258241 4.480016 4.900261 4.309070 5.062956 18 O 3.042701 4.327846 4.921774 4.489286 5.329857 19 O 4.768843 4.997552 4.172643 2.790596 2.424978 20 H 6.021260 6.944532 6.755923 5.580897 5.737406 21 H 6.042203 6.774229 6.348463 5.051716 5.000175 22 H 6.133785 6.738468 6.211807 4.906671 4.752251 11 12 13 14 15 11 H 0.000000 12 H 2.499325 0.000000 13 N 4.581809 2.605404 0.000000 14 O 5.572025 3.743492 1.208498 0.000000 15 O 4.751883 2.394497 1.210999 2.155509 0.000000 16 N 5.339554 4.605791 2.892872 2.586624 4.040264 17 O 5.956467 5.315325 3.574674 2.987421 4.780369 18 O 5.985028 5.075006 3.167978 2.859973 4.142044 19 O 4.816121 6.061679 6.100664 6.341512 7.043783 20 H 7.687447 7.968631 6.773553 6.498614 7.839810 21 H 7.186787 7.843836 7.006561 6.797712 8.126350 22 H 6.982829 7.799914 7.191610 7.195317 8.179661 16 17 18 19 20 16 N 0.000000 17 O 1.204285 0.000000 18 O 1.206058 2.162241 0.000000 19 O 4.170994 4.313070 4.859733 0.000000 20 H 3.949326 3.934453 3.956052 3.699637 0.000000 21 H 4.284845 3.998988 4.760412 2.668784 1.791484 22 H 4.638632 4.806991 4.807542 2.612053 1.793342 21 22 21 H 0.000000 22 H 1.779378 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 3.818316 -1.015791 0.349225 2 8 0 2.439481 -0.626613 0.340497 3 6 0 2.195434 0.617798 -0.043514 4 6 0 0.729121 0.949124 -0.056598 5 6 0 -0.298833 0.014140 -0.042494 6 6 0 -1.615805 0.441649 0.018073 7 6 0 -1.930699 1.787682 0.059852 8 6 0 -0.911623 2.723586 0.010305 9 6 0 0.405278 2.302695 -0.047945 10 1 0 1.223704 3.010870 -0.077803 11 1 0 -1.147150 3.779275 0.018143 12 1 0 -2.971607 2.074020 0.118567 13 7 0 -2.736233 -0.518110 0.001999 14 8 0 -2.539758 -1.588703 -0.523069 15 8 0 -3.778386 -0.148666 0.495908 16 7 0 0.006459 -1.432940 -0.095121 17 8 0 0.365848 -1.859573 -1.162419 18 8 0 -0.122592 -2.045578 0.935703 19 8 0 3.038170 1.421995 -0.330207 20 1 0 3.826463 -2.042612 0.700524 21 1 0 4.226086 -0.945247 -0.657970 22 1 0 4.381693 -0.367137 1.017669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9380370 0.4491485 0.3236571 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 1138.4219858792 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= 1.25D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.20D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000836 -0.000621 -0.001625 Ang= 0.22 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) = -869.042210292 A.U. after 14 cycles NFock= 14 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 0.000147619 0.000193556 0.000394056 2 8 0.000494866 -0.001049115 0.000174290 3 6 -0.001195871 0.001826372 -0.000172076 4 6 -0.000177989 -0.001150151 -0.000969282 5 6 -0.000085048 0.000717970 0.000151462 6 6 -0.000018797 -0.000411941 0.000349344 7 6 -0.000002969 -0.000048669 0.000243460 8 6 0.000213524 0.000057856 0.000378465 9 6 0.000417019 -0.000142409 -0.000358517 10 1 -0.000079900 -0.000031565 0.000192739 11 1 -0.000124000 -0.000241722 -0.000089182 12 1 -0.000104345 0.000160770 0.000137152 13 7 -0.000348555 -0.000058904 0.000218344 14 8 0.000020734 -0.000070556 0.000513000 15 8 0.000304792 0.000268613 -0.000451470 16 7 0.000026674 -0.000318418 -0.000111774 17 8 -0.000284805 -0.000082327 -0.000537932 18 8 0.000244566 0.000523304 -0.000107325 19 8 0.000433098 -0.000058112 0.000068682 20 1 0.000168728 0.000088870 0.000052872 21 1 0.000065911 -0.000194780 -0.000027222 22 1 -0.000115249 0.000021355 -0.000049084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826372 RMS 0.000430241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348890 RMS 0.000383129 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.60D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 3.5676D-01 5.4941D-01 Trust test= 1.11D+00 RLast= 1.83D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00376 0.01163 0.01593 0.01687 0.02072 Eigenvalues --- 0.02079 0.02233 0.02503 0.02731 0.02807 Eigenvalues --- 0.02854 0.02863 0.02873 0.03109 0.04512 Eigenvalues --- 0.10398 0.10816 0.11005 0.12853 0.15652 Eigenvalues --- 0.15994 0.15997 0.16007 0.16012 0.16135 Eigenvalues --- 0.22117 0.23294 0.24240 0.24855 0.24866 Eigenvalues --- 0.24983 0.24988 0.25163 0.25460 0.25817 Eigenvalues --- 0.26490 0.31966 0.32025 0.32329 0.33177 Eigenvalues --- 0.33198 0.33483 0.33707 0.34321 0.35987 Eigenvalues --- 0.42997 0.46730 0.48068 0.51033 0.51954 Eigenvalues --- 0.55316 0.56542 0.56884 0.63639 0.83134 Eigenvalues --- 0.93903 0.94494 0.94965 0.95427 0.96743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.36893269D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13487 -0.13487 Iteration 1 RMS(Cart)= 0.02645143 RMS(Int)= 0.00048903 Iteration 2 RMS(Cart)= 0.00099134 RMS(Int)= 0.00003669 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70747 -0.00039 0.00018 -0.00016 0.00002 2.70749 R2 2.05089 -0.00018 0.00023 -0.00020 0.00003 2.05091 R3 2.05771 -0.00018 0.00020 -0.00027 -0.00007 2.05764 R4 2.05708 -0.00008 0.00019 -0.00003 0.00015 2.05723 R5 2.50386 -0.00056 0.00033 -0.00012 0.00021 2.50407 R6 2.84090 -0.00033 -0.00053 -0.00103 -0.00156 2.83934 R7 2.26699 0.00027 -0.00023 -0.00029 -0.00052 2.26646 R8 2.62603 0.00023 -0.00054 -0.00024 -0.00077 2.62526 R9 2.63012 0.00038 -0.00062 -0.00054 -0.00115 2.62897 R10 2.61906 0.00100 -0.00058 0.00109 0.00051 2.61956 R11 2.79655 0.00028 -0.00012 0.00065 0.00054 2.79708 R12 2.61350 0.00014 -0.00006 0.00053 0.00045 2.61396 R13 2.78807 0.00016 -0.00012 -0.00013 -0.00025 2.78782 R14 2.61636 0.00009 -0.00042 -0.00064 -0.00108 2.61528 R15 2.04311 0.00009 0.00003 0.00020 0.00023 2.04334 R16 2.61491 0.00032 -0.00026 0.00027 0.00000 2.61492 R17 2.04406 -0.00013 0.00015 -0.00018 -0.00003 2.04403 R18 2.04599 -0.00018 0.00026 0.00001 0.00028 2.04627 R19 2.28373 -0.00019 0.00005 -0.00012 -0.00007 2.28366 R20 2.28846 -0.00045 0.00026 0.00013 0.00039 2.28884 R21 2.27577 0.00013 0.00038 0.00086 0.00124 2.27701 R22 2.27912 -0.00056 -0.00028 -0.00168 -0.00196 2.27716 A1 1.84024 -0.00008 0.00017 -0.00040 -0.00023 1.84001 A2 1.91470 0.00008 0.00004 0.00030 0.00033 1.91503 A3 1.91766 0.00014 -0.00019 0.00076 0.00057 1.91823 A4 1.93680 -0.00001 -0.00001 0.00002 0.00001 1.93682 A5 1.94028 -0.00006 -0.00006 -0.00049 -0.00056 1.93972 A6 1.91301 -0.00007 0.00006 -0.00016 -0.00011 1.91291 A7 2.01988 -0.00029 0.00019 -0.00070 -0.00051 2.01937 A8 1.97052 -0.00051 0.00044 -0.00202 -0.00177 1.96875 A9 2.17666 0.00056 0.00017 0.00357 0.00355 2.18021 A10 2.13574 -0.00006 -0.00055 -0.00235 -0.00309 2.13265 A11 2.18113 -0.00026 0.00007 -0.00092 -0.00092 2.18020 A12 2.02777 0.00021 -0.00035 -0.00063 -0.00105 2.02672 A13 2.07392 0.00006 0.00038 0.00195 0.00229 2.07621 A14 2.08957 -0.00009 -0.00006 -0.00101 -0.00106 2.08852 A15 2.10013 -0.00104 -0.00040 -0.00591 -0.00631 2.09381 A16 2.09348 0.00113 0.00045 0.00693 0.00737 2.10086 A17 2.11518 -0.00015 -0.00020 -0.00104 -0.00124 2.11394 A18 2.11822 0.00135 -0.00101 0.00370 0.00269 2.12091 A19 2.04940 -0.00120 0.00122 -0.00258 -0.00136 2.04804 A20 2.08201 0.00016 0.00022 0.00160 0.00181 2.08382 A21 2.06987 -0.00017 -0.00021 -0.00184 -0.00205 2.06782 A22 2.13124 0.00001 -0.00001 0.00024 0.00024 2.13147 A23 2.09023 0.00006 -0.00014 -0.00052 -0.00066 2.08957 A24 2.09348 -0.00002 0.00000 0.00003 0.00003 2.09351 A25 2.09947 -0.00005 0.00014 0.00049 0.00063 2.10010 A26 2.11474 -0.00004 -0.00016 -0.00085 -0.00100 2.11374 A27 2.04886 0.00010 0.00010 0.00066 0.00075 2.04961 A28 2.11953 -0.00007 0.00007 0.00022 0.00028 2.11981 A29 2.04604 0.00099 -0.00072 0.00290 0.00217 2.04821 A30 2.03827 -0.00096 0.00084 -0.00236 -0.00152 2.03675 A31 2.19861 -0.00005 -0.00011 -0.00047 -0.00058 2.19802 A32 2.02583 0.00059 -0.00063 0.00063 -0.00002 2.02581 A33 2.03113 -0.00019 -0.00010 -0.00086 -0.00097 2.03016 A34 2.22618 -0.00041 0.00073 0.00016 0.00087 2.22705 D1 3.12536 0.00011 0.00253 0.01617 0.01871 -3.13912 D2 -1.07117 0.00009 0.00264 0.01612 0.01876 -1.05241 D3 1.03304 0.00014 0.00261 0.01659 0.01920 1.05224 D4 3.12061 0.00032 -0.00268 0.00931 0.00667 3.12728 D5 -0.04520 -0.00044 -0.00050 -0.02789 -0.02844 -0.07364 D6 -0.29773 -0.00089 -0.00796 -0.07201 -0.07993 -0.37766 D7 2.81418 -0.00069 -0.00478 -0.05580 -0.06057 2.75362 D8 2.86743 -0.00016 -0.01010 -0.03590 -0.04601 2.82142 D9 -0.30384 0.00004 -0.00692 -0.01969 -0.02665 -0.33049 D10 3.07933 0.00023 0.00472 0.01993 0.02467 3.10400 D11 -0.06488 0.00035 0.00461 0.02469 0.02930 -0.03558 D12 -0.03186 0.00002 0.00149 0.00337 0.00486 -0.02700 D13 3.10712 0.00014 0.00138 0.00812 0.00948 3.11660 D14 -3.08338 -0.00016 -0.00328 -0.01499 -0.01829 -3.10167 D15 0.04704 -0.00017 -0.00239 -0.01232 -0.01472 0.03232 D16 0.03044 0.00002 -0.00032 0.00012 -0.00020 0.03025 D17 -3.12231 0.00001 0.00057 0.00279 0.00337 -3.11894 D18 0.00441 0.00000 -0.00145 -0.00256 -0.00400 0.00041 D19 3.11542 0.00000 -0.00101 0.00082 -0.00019 3.11524 D20 -3.13458 -0.00012 -0.00133 -0.00727 -0.00862 3.13999 D21 -0.02357 -0.00012 -0.00090 -0.00390 -0.00481 -0.02838 D22 -1.29207 0.00034 -0.00466 -0.00791 -0.01257 -1.30464 D23 1.83948 -0.00018 -0.00549 -0.01531 -0.02080 1.81867 D24 1.84691 0.00047 -0.00478 -0.00315 -0.00793 1.83898 D25 -1.30473 -0.00006 -0.00561 -0.01055 -0.01616 -1.32089 D26 0.02522 -0.00005 0.00018 -0.00182 -0.00164 0.02358 D27 -3.12899 -0.00005 -0.00005 -0.00169 -0.00174 -3.13073 D28 -3.08696 -0.00010 -0.00020 -0.00517 -0.00537 -3.09232 D29 0.04202 -0.00009 -0.00043 -0.00504 -0.00547 0.03655 D30 -0.44628 -0.00021 0.00620 0.02875 0.03495 -0.41133 D31 2.71875 0.00010 0.00578 0.02609 0.03187 2.75062 D32 2.66584 -0.00019 0.00660 0.03202 0.03862 2.70446 D33 -0.45231 0.00012 0.00618 0.02936 0.03554 -0.41677 D34 -0.02672 0.00009 0.00100 0.00528 0.00629 -0.02043 D35 3.11582 0.00012 -0.00014 0.00351 0.00337 3.11919 D36 3.12795 0.00008 0.00125 0.00516 0.00641 3.13436 D37 -0.01269 0.00011 0.00010 0.00339 0.00349 -0.00920 D38 -0.00104 -0.00007 -0.00093 -0.00448 -0.00541 -0.00645 D39 -3.13102 -0.00007 -0.00187 -0.00726 -0.00913 -3.14014 D40 3.13959 -0.00010 0.00022 -0.00270 -0.00248 3.13711 D41 0.00962 -0.00010 -0.00071 -0.00548 -0.00619 0.00342 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.122887 0.001800 NO RMS Displacement 0.026557 0.001200 NO Predicted change in Energy=-9.398680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036031 -0.142394 0.009483 2 8 0 0.126136 -0.338868 1.419393 3 6 0 1.284583 0.058328 1.925468 4 6 0 1.377218 -0.159739 3.409182 5 6 0 0.289378 -0.301412 4.261523 6 6 0 0.501266 -0.543520 5.609884 7 6 0 1.780763 -0.646718 6.125258 8 6 0 2.867248 -0.477773 5.284830 9 6 0 2.661682 -0.232594 3.938574 10 1 0 3.491131 -0.097387 3.255731 11 1 0 3.871562 -0.535938 5.682259 12 1 0 1.896536 -0.846434 7.181618 13 7 0 -0.622878 -0.668080 6.557061 14 8 0 -1.667037 -0.141797 6.251869 15 8 0 -0.405153 -1.273206 7.583430 16 7 0 -1.087010 -0.196092 3.727375 17 8 0 -1.466482 0.915087 3.456894 18 8 0 -1.689564 -1.231268 3.595422 19 8 0 2.202116 0.489254 1.284455 20 1 0 -1.027758 -0.517539 -0.222061 21 1 0 0.044246 0.917787 -0.225424 22 1 0 0.729294 -0.695477 -0.532289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432742 0.000000 3 C 2.335661 1.325094 0.000000 4 C 3.681784 2.357234 1.502512 0.000000 5 C 4.267438 2.847060 2.564566 1.389227 0.000000 6 C 5.640397 4.212222 3.814541 2.399514 1.386214 7 C 6.399827 4.997771 4.287367 2.788738 2.411839 8 C 6.030820 4.740737 3.752005 2.416482 2.779149 9 C 4.766922 3.575829 2.456345 1.391190 2.395173 10 H 4.793853 3.841047 2.581221 2.120392 3.362212 11 H 6.899605 5.677946 4.599901 3.395608 3.860768 12 H 7.461233 6.049394 5.368444 3.869432 3.377418 13 N 6.594809 5.202406 5.061396 3.764032 2.497229 14 O 6.451943 5.158209 5.241169 4.165174 2.795445 15 O 7.666789 6.257044 6.053158 4.673435 3.530130 16 N 3.863957 2.611300 2.989323 2.484953 1.480153 17 O 3.879317 2.874064 3.263075 3.040421 2.282618 18 O 4.096191 2.971236 3.646554 3.253923 2.285725 19 O 2.652138 2.239127 1.199359 2.369835 3.625832 20 H 1.085296 2.014390 3.207869 4.370110 4.678043 21 H 1.088857 2.071548 2.627440 4.018487 4.656096 22 H 1.088641 2.073653 2.630046 4.030139 4.830057 6 7 8 9 10 6 C 0.000000 7 C 1.383247 0.000000 8 C 2.389112 1.383948 0.000000 9 C 2.749063 2.393554 1.383754 0.000000 10 H 3.831497 3.385456 2.156656 1.082840 0.000000 11 H 3.371082 2.140085 1.081656 2.143890 2.495014 12 H 2.123413 1.081289 2.162406 3.388153 4.303068 13 N 1.475249 2.442212 3.719647 4.223086 5.305615 14 O 2.296750 3.486875 4.648417 4.908908 5.965359 15 O 2.291052 2.701293 4.077362 4.875789 5.940754 16 N 2.487401 3.765239 4.259245 3.754814 4.603431 17 O 3.261124 4.483748 4.905367 4.311719 5.063941 18 O 3.054634 4.334160 4.917967 4.477549 5.314197 19 O 4.761182 4.990124 4.168998 2.788658 2.427269 20 H 6.029110 6.942113 6.745258 5.568127 5.717685 21 H 6.032835 6.767150 6.346638 5.051061 5.003002 22 H 6.148283 6.740245 6.201380 4.892546 4.725945 11 12 13 14 15 11 H 0.000000 12 H 2.499043 0.000000 13 N 4.580692 2.601794 0.000000 14 O 5.581745 3.749666 1.208463 0.000000 15 O 4.737965 2.375154 1.211204 2.155340 0.000000 16 N 5.340834 4.610453 2.906081 2.590839 4.061312 17 O 5.962587 5.318497 3.581776 2.994847 4.789921 18 O 5.980343 5.086159 3.197859 2.871266 4.189950 19 O 4.814431 6.054252 6.092650 6.328015 7.041392 20 H 7.672331 7.967065 6.792870 6.516259 7.866661 21 H 7.187654 7.836307 6.997294 6.782811 8.122844 22 H 6.965624 7.803179 7.217202 7.216216 8.214964 16 17 18 19 20 16 N 0.000000 17 O 1.204939 0.000000 18 O 1.205020 2.162359 0.000000 19 O 4.154024 4.284792 4.842101 0.000000 20 H 3.962940 3.972356 3.939616 3.703418 0.000000 21 H 4.259705 3.980173 4.714170 2.668291 1.791470 22 H 4.657584 4.830004 4.814140 2.621708 1.793079 21 22 21 H 0.000000 22 H 1.779348 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 3.825424 -0.994763 0.367062 2 8 0 2.446040 -0.607475 0.374398 3 6 0 2.189959 0.614770 -0.068789 4 6 0 0.724380 0.945389 -0.051111 5 6 0 -0.301936 0.009141 -0.042934 6 6 0 -1.619382 0.435905 0.018700 7 6 0 -1.933040 1.782068 0.071963 8 6 0 -0.914893 2.718728 0.035139 9 6 0 0.401920 2.298522 -0.029719 10 1 0 1.220368 3.006943 -0.058449 11 1 0 -1.151052 3.774096 0.055278 12 1 0 -2.974559 2.066893 0.129393 13 7 0 -2.741909 -0.521071 -0.003432 14 8 0 -2.538866 -1.603733 -0.500422 15 8 0 -3.792764 -0.138037 0.461329 16 7 0 0.014898 -1.435681 -0.097319 17 8 0 0.369380 -1.860144 -1.167857 18 8 0 -0.092554 -2.045494 0.936439 19 8 0 3.021642 1.415100 -0.394732 20 1 0 3.842667 -2.008559 0.754086 21 1 0 4.211609 -0.959429 -0.650397 22 1 0 4.402419 -0.322967 1.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9394310 0.4481814 0.3236087 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 1138.1708133632 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= 1.29D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.15D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001076 -0.000428 -0.001333 Ang= 0.20 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) = -869.042274171 A.U. after 14 cycles NFock= 14 Conv=0.85D-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 0.000097552 0.000211291 0.000243300 2 8 -0.000131443 0.000855289 0.000219747 3 6 0.000606887 -0.003227760 -0.000337434 4 6 -0.000623129 0.000999647 -0.000555610 5 6 0.000003022 0.000241539 0.000245120 6 6 -0.000056179 -0.000515311 0.000110269 7 6 -0.000229933 -0.000062776 0.000692685 8 6 0.000375477 0.000029920 0.000192400 9 6 0.000809367 -0.000052579 -0.000100096 10 1 -0.000169437 -0.000024087 0.000315384 11 1 -0.000115060 -0.000163540 -0.000099518 12 1 0.000003898 0.000122059 -0.000045273 13 7 -0.000240513 -0.000485600 0.000295225 14 8 0.000158418 0.000022089 0.000138512 15 8 -0.000173814 0.000400787 -0.000401322 16 7 0.000904848 0.000436851 -0.000016151 17 8 -0.000202059 -0.000377965 -0.000590137 18 8 -0.000608682 -0.000015130 0.000230059 19 8 -0.000497795 0.001683785 -0.000587107 20 1 0.000186981 0.000105477 0.000017803 21 1 -0.000000349 -0.000175467 -0.000027978 22 1 -0.000098056 -0.000008521 0.000060120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227760 RMS 0.000574027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441341 RMS 0.000415825 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 10 11 12 13 DE= -6.39D-05 DEPred=-9.40D-05 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 6.0000D-01 4.5957D-01 Trust test= 6.80D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00260 0.00896 0.01586 0.01729 0.02066 Eigenvalues --- 0.02078 0.02245 0.02729 0.02801 0.02831 Eigenvalues --- 0.02857 0.02863 0.02916 0.04247 0.05633 Eigenvalues --- 0.10396 0.10815 0.11178 0.12846 0.15660 Eigenvalues --- 0.15987 0.16000 0.16007 0.16015 0.16142 Eigenvalues --- 0.22143 0.23458 0.24357 0.24859 0.24874 Eigenvalues --- 0.24983 0.25034 0.25237 0.25377 0.26231 Eigenvalues --- 0.27288 0.31966 0.32027 0.32360 0.33197 Eigenvalues --- 0.33270 0.33627 0.33933 0.34451 0.37491 Eigenvalues --- 0.42999 0.47211 0.48494 0.51028 0.52070 Eigenvalues --- 0.55431 0.56871 0.57507 0.64107 0.84597 Eigenvalues --- 0.93946 0.94367 0.94915 0.95505 0.97179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.71379735D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66726 0.55949 -0.22675 Iteration 1 RMS(Cart)= 0.01339287 RMS(Int)= 0.00016937 Iteration 2 RMS(Cart)= 0.00024911 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70749 -0.00030 0.00030 -0.00019 0.00011 2.70760 R2 2.05091 -0.00019 0.00038 -0.00060 -0.00022 2.05069 R3 2.05764 -0.00017 0.00036 -0.00062 -0.00026 2.05738 R4 2.05723 -0.00011 0.00026 -0.00035 -0.00009 2.05714 R5 2.50407 -0.00047 0.00048 -0.00101 -0.00052 2.50354 R6 2.83934 0.00031 -0.00038 0.00106 0.00068 2.84002 R7 2.26646 0.00053 -0.00021 -0.00004 -0.00026 2.26620 R8 2.62526 0.00011 -0.00066 0.00055 -0.00010 2.62516 R9 2.62897 0.00082 -0.00066 0.00083 0.00018 2.62914 R10 2.61956 0.00034 -0.00115 0.00097 -0.00018 2.61939 R11 2.79708 0.00004 -0.00038 0.00049 0.00012 2.79720 R12 2.61396 0.00019 -0.00026 0.00065 0.00038 2.61434 R13 2.78782 0.00020 -0.00012 -0.00002 -0.00014 2.78767 R14 2.61528 0.00062 -0.00035 0.00049 0.00014 2.61542 R15 2.04334 -0.00007 -0.00003 -0.00006 -0.00009 2.04325 R16 2.61492 0.00060 -0.00044 0.00095 0.00051 2.61542 R17 2.04403 -0.00013 0.00026 -0.00046 -0.00020 2.04383 R18 2.04627 -0.00032 0.00035 -0.00051 -0.00016 2.04612 R19 2.28366 -0.00018 0.00011 -0.00025 -0.00014 2.28353 R20 2.28884 -0.00056 0.00030 -0.00035 -0.00005 2.28879 R21 2.27701 -0.00016 0.00023 0.00025 0.00047 2.27748 R22 2.27716 0.00030 0.00018 -0.00068 -0.00051 2.27665 A1 1.84001 0.00000 0.00036 -0.00028 0.00008 1.84009 A2 1.91503 0.00011 -0.00005 0.00039 0.00034 1.91537 A3 1.91823 -0.00003 -0.00050 0.00047 -0.00003 1.91820 A4 1.93682 -0.00005 -0.00002 -0.00004 -0.00006 1.93676 A5 1.93972 -0.00004 0.00008 -0.00031 -0.00024 1.93948 A6 1.91291 0.00001 0.00013 -0.00021 -0.00008 1.91282 A7 2.01937 -0.00031 0.00049 -0.00093 -0.00044 2.01892 A8 1.96875 -0.00064 0.00133 -0.00179 -0.00049 1.96826 A9 2.18021 -0.00037 -0.00089 0.00265 0.00173 2.18194 A10 2.13265 0.00111 0.00011 -0.00017 -0.00009 2.13256 A11 2.18020 -0.00111 0.00043 -0.00051 -0.00012 2.18008 A12 2.02672 0.00144 -0.00023 0.00019 -0.00008 2.02664 A13 2.07621 -0.00033 -0.00012 0.00038 0.00024 2.07645 A14 2.08852 0.00052 0.00026 -0.00003 0.00024 2.08875 A15 2.09381 -0.00075 0.00143 -0.00273 -0.00130 2.09251 A16 2.10086 0.00022 -0.00169 0.00275 0.00106 2.10191 A17 2.11394 -0.00009 0.00008 -0.00031 -0.00024 2.11370 A18 2.12091 -0.00006 -0.00259 0.00201 -0.00058 2.12033 A19 2.04804 0.00015 0.00250 -0.00173 0.00078 2.04882 A20 2.08382 -0.00016 -0.00024 0.00036 0.00012 2.08394 A21 2.06782 0.00011 0.00033 -0.00094 -0.00061 2.06721 A22 2.13147 0.00005 -0.00010 0.00058 0.00048 2.13196 A23 2.08957 0.00021 -0.00001 0.00010 0.00008 2.08965 A24 2.09351 -0.00007 -0.00001 0.00000 -0.00001 2.09350 A25 2.10010 -0.00015 0.00003 -0.00010 -0.00007 2.10003 A26 2.11374 -0.00015 0.00006 -0.00046 -0.00040 2.11334 A27 2.04961 0.00020 -0.00008 0.00026 0.00017 2.04978 A28 2.11981 -0.00005 0.00003 0.00020 0.00023 2.12003 A29 2.04821 0.00001 -0.00193 0.00184 -0.00010 2.04811 A30 2.03675 0.00010 0.00192 -0.00198 -0.00006 2.03669 A31 2.19802 -0.00011 0.00001 0.00010 0.00010 2.19813 A32 2.02581 0.00046 -0.00106 0.00218 0.00113 2.02694 A33 2.03016 0.00021 0.00016 -0.00072 -0.00056 2.02959 A34 2.22705 -0.00067 0.00093 -0.00152 -0.00059 2.22645 D1 -3.13912 0.00005 -0.00196 0.01192 0.00995 -3.12916 D2 -1.05241 0.00005 -0.00181 0.01191 0.01011 -1.04230 D3 1.05224 0.00011 -0.00199 0.01220 0.01021 1.06245 D4 3.12728 -0.00103 -0.00673 -0.01300 -0.01977 3.10752 D5 -0.07364 0.00095 0.00862 0.00002 0.00866 -0.06498 D6 -0.37766 0.00073 0.01322 -0.03075 -0.01754 -0.39520 D7 2.75362 0.00080 0.01211 -0.02359 -0.01150 2.74212 D8 2.82142 -0.00113 -0.00167 -0.04348 -0.04513 2.77630 D9 -0.33049 -0.00107 -0.00277 -0.03631 -0.03908 -0.36957 D10 3.10400 0.00011 -0.00027 0.00744 0.00719 3.11119 D11 -0.03558 0.00013 -0.00200 0.01068 0.00869 -0.02689 D12 -0.02700 0.00003 0.00089 0.00009 0.00098 -0.02602 D13 3.11660 0.00006 -0.00084 0.00333 0.00249 3.11909 D14 -3.10167 -0.00007 0.00057 -0.00552 -0.00495 -3.10662 D15 0.03232 -0.00006 0.00088 -0.00543 -0.00454 0.02778 D16 0.03025 -0.00001 -0.00048 0.00119 0.00072 0.03097 D17 -3.11894 -0.00001 -0.00016 0.00128 0.00113 -3.11782 D18 0.00041 0.00000 -0.00111 0.00060 -0.00050 -0.00009 D19 3.11524 -0.00003 -0.00164 -0.00059 -0.00224 3.11300 D20 3.13999 -0.00003 0.00062 -0.00266 -0.00202 3.13797 D21 -0.02838 -0.00005 0.00009 -0.00384 -0.00375 -0.03213 D22 -1.30464 0.00050 -0.00365 0.00466 0.00101 -1.30363 D23 1.81867 0.00044 -0.00231 0.00177 -0.00054 1.81813 D24 1.83898 0.00052 -0.00539 0.00793 0.00253 1.84151 D25 -1.32089 0.00047 -0.00405 0.00503 0.00098 -1.31991 D26 0.02358 -0.00006 0.00085 -0.00255 -0.00169 0.02188 D27 -3.13073 -0.00004 0.00049 -0.00270 -0.00221 -3.13294 D28 -3.09232 -0.00003 0.00145 -0.00146 -0.00001 -3.09233 D29 0.03655 -0.00001 0.00109 -0.00161 -0.00052 0.03603 D30 -0.41133 -0.00012 -0.00120 0.01259 0.01139 -0.39994 D31 2.75062 0.00014 -0.00089 0.01491 0.01402 2.76465 D32 2.70446 -0.00015 -0.00176 0.01146 0.00971 2.71417 D33 -0.41677 0.00011 -0.00144 0.01378 0.01234 -0.40443 D34 -0.02043 0.00008 -0.00041 0.00378 0.00337 -0.01706 D35 3.11919 0.00009 -0.00136 0.00405 0.00268 3.12188 D36 3.13436 0.00007 -0.00003 0.00395 0.00392 3.13827 D37 -0.00920 0.00008 -0.00099 0.00422 0.00323 -0.00597 D38 -0.00645 -0.00005 0.00023 -0.00315 -0.00292 -0.00937 D39 -3.14014 -0.00006 -0.00010 -0.00325 -0.00334 3.13970 D40 3.13711 -0.00006 0.00119 -0.00342 -0.00223 3.13488 D41 0.00342 -0.00007 0.00086 -0.00351 -0.00265 0.00077 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.057470 0.001800 NO RMS Displacement 0.013396 0.001200 NO Predicted change in Energy=-6.567985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037422 -0.138945 0.010655 2 8 0 0.134405 -0.359503 1.415911 3 6 0 1.286885 0.050555 1.924619 4 6 0 1.379042 -0.169723 3.408403 5 6 0 0.290780 -0.306551 4.260908 6 6 0 0.501576 -0.542768 5.610389 7 6 0 1.780958 -0.645418 6.126702 8 6 0 2.868091 -0.483875 5.285540 9 6 0 2.663452 -0.242512 3.938177 10 1 0 3.493181 -0.110057 3.255265 11 1 0 3.872091 -0.544140 5.683161 12 1 0 1.895480 -0.838392 7.184403 13 7 0 -0.623669 -0.659076 6.557191 14 8 0 -1.669306 -0.141246 6.243017 15 8 0 -0.404461 -1.246892 7.593226 16 7 0 -1.084667 -0.203981 3.723636 17 8 0 -1.464286 0.905321 3.444673 18 8 0 -1.686332 -1.239929 3.596203 19 8 0 2.190624 0.519665 1.291113 20 1 0 -1.026585 -0.519492 -0.222493 21 1 0 0.031315 0.925863 -0.205601 22 1 0 0.730094 -0.674686 -0.545166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432800 0.000000 3 C 2.335157 1.324817 0.000000 4 C 3.681306 2.356939 1.502875 0.000000 5 C 4.266200 2.849783 2.564761 1.389173 0.000000 6 C 5.640089 4.214503 3.814924 2.399552 1.386121 7 C 6.400707 4.998443 4.287889 2.788722 2.411773 8 C 6.032031 4.739465 3.752548 2.416527 2.779181 9 C 4.767691 3.573736 2.456673 1.391283 2.395377 10 H 4.795152 3.837554 2.581503 2.120518 3.362336 11 H 6.901145 5.675721 4.600390 3.395586 3.860705 12 H 7.462439 6.050306 5.368979 3.869366 3.377090 13 N 6.593281 5.205495 5.061079 3.763666 2.496679 14 O 6.442467 5.157708 5.236832 4.162724 2.792493 15 O 7.671874 6.263949 6.056165 4.674818 3.531564 16 N 3.858391 2.614559 2.987560 2.484031 1.480215 17 O 3.862500 2.876015 3.257320 3.039992 2.283666 18 O 4.097222 2.973871 3.646857 3.252250 2.285169 19 O 2.652834 2.239765 1.199224 2.369987 3.621012 20 H 1.085180 2.014414 3.207365 4.369529 4.677785 21 H 1.088718 2.071737 2.623062 4.009701 4.640675 22 H 1.088593 2.073646 2.633596 4.038171 4.840130 6 7 8 9 10 6 C 0.000000 7 C 1.383450 0.000000 8 C 2.389433 1.384019 0.000000 9 C 2.749573 2.393903 1.384023 0.000000 10 H 3.831912 3.385775 2.156964 1.082757 0.000000 11 H 3.371301 2.140053 1.081550 2.144005 2.495332 12 H 2.123177 1.081242 2.162714 3.388633 4.303632 13 N 1.475174 2.442895 3.720239 4.223497 5.305902 14 O 2.296555 3.488844 4.649960 4.908700 5.964805 15 O 2.290925 2.699725 4.076421 4.876500 5.941542 16 N 2.488128 3.765820 4.259364 3.754453 4.602705 17 O 3.263725 4.486611 4.907968 4.312690 5.063926 18 O 3.054491 4.333470 4.916121 4.475758 5.312269 19 O 4.757919 4.990809 4.173907 2.794894 2.439487 20 H 6.029786 6.943373 6.745976 5.568147 5.717580 21 H 6.016955 6.754867 6.339344 5.046200 5.003522 22 H 6.161207 6.754183 6.213258 4.901532 4.732518 11 12 13 14 15 11 H 0.000000 12 H 2.499460 0.000000 13 N 4.581375 2.602242 0.000000 14 O 5.584160 3.752322 1.208391 0.000000 15 O 4.736149 2.371442 1.211177 2.155308 0.000000 16 N 5.340871 4.610928 2.906658 2.587086 4.064981 17 O 5.965625 5.321103 3.583537 2.994672 4.792259 18 O 5.977924 5.085841 3.199076 2.865836 4.197551 19 O 4.821732 6.054939 6.086152 6.313257 7.040726 20 H 7.672964 7.968831 6.793080 6.508377 7.874110 21 H 7.182616 7.823033 6.976846 6.753924 8.107556 22 H 6.977195 7.818641 7.230241 7.219494 8.236993 16 17 18 19 20 16 N 0.000000 17 O 1.205189 0.000000 18 O 1.204752 2.162027 0.000000 19 O 4.143473 4.259685 4.841529 0.000000 20 H 3.959148 3.958507 3.941667 3.704225 0.000000 21 H 4.238026 3.944837 4.700498 2.658526 1.791225 22 H 4.662359 4.819806 4.827996 2.632782 1.792797 21 22 21 H 0.000000 22 H 1.779143 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 3.825863 -0.990689 0.358047 2 8 0 2.448713 -0.596701 0.391892 3 6 0 2.188465 0.620177 -0.062664 4 6 0 0.721939 0.947990 -0.040942 5 6 0 -0.302455 0.009690 -0.037791 6 6 0 -1.620991 0.433354 0.019684 7 6 0 -1.937598 1.778979 0.074323 8 6 0 -0.921152 2.717859 0.045147 9 6 0 0.396978 2.300588 -0.017604 10 1 0 1.214013 3.010622 -0.043486 11 1 0 -1.159488 3.772554 0.068929 12 1 0 -2.980113 2.061023 0.126264 13 7 0 -2.740715 -0.526559 -0.010722 14 8 0 -2.529027 -1.611106 -0.499757 15 8 0 -3.798610 -0.142871 0.437151 16 7 0 0.019455 -1.434111 -0.091194 17 8 0 0.381575 -1.858116 -1.159636 18 8 0 -0.090393 -2.043825 0.942058 19 8 0 3.014166 1.409653 -0.427468 20 1 0 3.846345 -2.002655 0.749357 21 1 0 4.191540 -0.961880 -0.667018 22 1 0 4.418836 -0.318939 0.976246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9400498 0.4482658 0.3237288 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 1138.2654602039 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= 1.30D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.15D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000163 -0.000947 Ang= 0.11 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) = -869.042339967 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 0.000129993 0.000137306 0.000197770 2 8 0.000172553 -0.000127290 -0.000093421 3 6 -0.000908925 0.000177306 0.000842945 4 6 -0.000006359 0.000244826 -0.000844586 5 6 -0.000007029 0.000104119 -0.000108677 6 6 0.000083656 -0.000429060 0.000079301 7 6 -0.000407533 -0.000091617 0.000571473 8 6 0.000288381 0.000111745 0.000014413 9 6 0.000580088 -0.000191501 0.000138553 10 1 -0.000075944 -0.000009770 0.000306077 11 1 -0.000049311 -0.000083481 -0.000046465 12 1 0.000069322 0.000046578 -0.000046383 13 7 0.000071602 -0.000064656 0.000534697 14 8 0.000018867 -0.000064957 0.000214401 15 8 -0.000323955 0.000187428 -0.000399231 16 7 0.000861899 0.000698289 -0.000236809 17 8 0.000046557 -0.000519528 -0.000435653 18 8 -0.000746743 -0.000306575 0.000171721 19 8 0.000164667 0.000263000 -0.000930542 20 1 0.000119916 0.000042851 -0.000002147 21 1 -0.000005710 -0.000084866 0.000036135 22 1 -0.000075991 -0.000040146 0.000036427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930542 RMS 0.000345337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001618365 RMS 0.000355243 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.58D-05 DEPred=-6.57D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 7.7290D-01 2.2565D-01 Trust test= 1.00D+00 RLast= 7.52D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00331 0.00706 0.01579 0.01740 0.02071 Eigenvalues --- 0.02101 0.02248 0.02728 0.02800 0.02826 Eigenvalues --- 0.02858 0.02864 0.02907 0.04353 0.06980 Eigenvalues --- 0.10391 0.10814 0.11305 0.12896 0.15655 Eigenvalues --- 0.15996 0.16005 0.16008 0.16025 0.16163 Eigenvalues --- 0.22124 0.23505 0.24385 0.24851 0.24957 Eigenvalues --- 0.25010 0.25059 0.25227 0.25352 0.26179 Eigenvalues --- 0.27314 0.31965 0.32027 0.32290 0.33197 Eigenvalues --- 0.33263 0.33590 0.33963 0.34386 0.37761 Eigenvalues --- 0.42992 0.46878 0.48159 0.50897 0.52116 Eigenvalues --- 0.55340 0.56346 0.57029 0.63336 0.85692 Eigenvalues --- 0.93962 0.94457 0.95062 0.95497 0.97596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.90574840D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28115 -0.17036 -0.19846 0.08768 Iteration 1 RMS(Cart)= 0.01456749 RMS(Int)= 0.00017013 Iteration 2 RMS(Cart)= 0.00020002 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70760 -0.00028 -0.00008 -0.00014 -0.00023 2.70737 R2 2.05069 -0.00011 -0.00021 -0.00002 -0.00023 2.05047 R3 2.05738 -0.00010 -0.00021 -0.00010 -0.00031 2.05707 R4 2.05714 -0.00007 -0.00013 0.00002 -0.00011 2.05703 R5 2.50354 -0.00027 -0.00034 -0.00045 -0.00079 2.50275 R6 2.84002 -0.00001 0.00037 0.00055 0.00091 2.84094 R7 2.26620 0.00071 0.00002 0.00026 0.00028 2.26649 R8 2.62516 -0.00005 0.00024 -0.00007 0.00017 2.62532 R9 2.62914 0.00070 0.00033 0.00070 0.00103 2.63017 R10 2.61939 0.00058 0.00039 -0.00020 0.00019 2.61957 R11 2.79720 0.00001 0.00017 -0.00010 0.00007 2.79728 R12 2.61434 0.00006 0.00020 0.00011 0.00031 2.61465 R13 2.78767 0.00038 0.00001 0.00060 0.00062 2.78829 R14 2.61542 0.00053 0.00019 0.00048 0.00067 2.61609 R15 2.04325 -0.00005 -0.00002 -0.00020 -0.00022 2.04304 R16 2.61542 0.00035 0.00031 0.00039 0.00070 2.61612 R17 2.04383 -0.00005 -0.00016 -0.00002 -0.00018 2.04366 R18 2.04612 -0.00024 -0.00018 -0.00025 -0.00044 2.04568 R19 2.28353 -0.00011 -0.00008 -0.00016 -0.00024 2.28329 R20 2.28879 -0.00048 -0.00014 -0.00018 -0.00032 2.28848 R21 2.27748 -0.00040 0.00002 0.00007 0.00009 2.27757 R22 2.27665 0.00062 -0.00018 0.00042 0.00025 2.27690 A1 1.84009 0.00001 -0.00011 0.00043 0.00031 1.84040 A2 1.91537 -0.00001 0.00011 -0.00006 0.00005 1.91542 A3 1.91820 -0.00001 0.00018 -0.00025 -0.00007 1.91813 A4 1.93676 -0.00001 -0.00001 -0.00008 -0.00009 1.93667 A5 1.93948 -0.00005 -0.00009 -0.00053 -0.00062 1.93886 A6 1.91282 0.00006 -0.00007 0.00049 0.00041 1.91324 A7 2.01892 -0.00023 -0.00030 -0.00056 -0.00087 2.01806 A8 1.96826 -0.00057 -0.00062 0.00018 -0.00046 1.96780 A9 2.18194 -0.00049 0.00077 -0.00141 -0.00066 2.18128 A10 2.13256 0.00106 -0.00001 0.00113 0.00109 2.13365 A11 2.18008 -0.00136 -0.00018 -0.00150 -0.00168 2.17840 A12 2.02664 0.00162 0.00009 0.00239 0.00248 2.02912 A13 2.07645 -0.00026 0.00007 -0.00087 -0.00080 2.07566 A14 2.08875 0.00043 -0.00001 0.00121 0.00119 2.08995 A15 2.09251 -0.00092 -0.00081 -0.00033 -0.00113 2.09138 A16 2.10191 0.00049 0.00082 -0.00088 -0.00006 2.10185 A17 2.11370 -0.00017 -0.00008 -0.00023 -0.00031 2.11339 A18 2.12033 0.00029 0.00079 -0.00176 -0.00098 2.11936 A19 2.04882 -0.00012 -0.00073 0.00188 0.00115 2.04996 A20 2.08394 -0.00010 0.00009 -0.00051 -0.00042 2.08352 A21 2.06721 0.00014 -0.00026 0.00056 0.00029 2.06750 A22 2.13196 -0.00005 0.00017 -0.00007 0.00010 2.13205 A23 2.08965 0.00021 0.00004 0.00059 0.00063 2.09028 A24 2.09350 -0.00007 0.00000 -0.00013 -0.00012 2.09338 A25 2.10003 -0.00013 -0.00004 -0.00047 -0.00051 2.09953 A26 2.11334 -0.00011 -0.00012 -0.00013 -0.00025 2.11309 A27 2.04978 0.00023 0.00007 0.00089 0.00096 2.05074 A28 2.12003 -0.00012 0.00005 -0.00075 -0.00070 2.11934 A29 2.04811 0.00015 0.00068 -0.00125 -0.00057 2.04754 A30 2.03669 0.00016 -0.00073 0.00177 0.00103 2.03772 A31 2.19813 -0.00031 0.00004 -0.00053 -0.00050 2.19763 A32 2.02694 0.00015 0.00073 0.00077 0.00149 2.02843 A33 2.02959 0.00034 -0.00020 0.00031 0.00011 2.02970 A34 2.22645 -0.00049 -0.00054 -0.00107 -0.00161 2.22484 D1 -3.12916 0.00002 0.00322 0.00812 0.01135 -3.11782 D2 -1.04230 0.00001 0.00321 0.00823 0.01144 -1.03086 D3 1.06245 0.00008 0.00330 0.00864 0.01194 1.07439 D4 3.10752 -0.00004 -0.00307 -0.00226 -0.00533 3.10218 D5 -0.06498 -0.00003 -0.00039 -0.00578 -0.00617 -0.07115 D6 -0.39520 -0.00010 -0.00861 -0.02500 -0.03362 -0.42882 D7 2.74212 -0.00006 -0.00683 -0.02328 -0.03011 2.71201 D8 2.77630 -0.00008 -0.01122 -0.02155 -0.03277 2.74352 D9 -0.36957 -0.00004 -0.00944 -0.01983 -0.02926 -0.39884 D10 3.11119 0.00012 0.00168 0.00412 0.00579 3.11698 D11 -0.02689 0.00012 0.00269 0.00326 0.00594 -0.02095 D12 -0.02602 0.00008 -0.00016 0.00234 0.00219 -0.02383 D13 3.11909 0.00008 0.00085 0.00148 0.00234 3.12143 D14 -3.10662 -0.00008 -0.00128 -0.00198 -0.00327 -3.10989 D15 0.02778 -0.00004 -0.00135 -0.00130 -0.00266 0.02513 D16 0.03097 -0.00004 0.00039 -0.00037 0.00002 0.03099 D17 -3.11782 -0.00001 0.00032 0.00031 0.00063 -3.11718 D18 -0.00009 -0.00007 0.00036 -0.00199 -0.00164 -0.00173 D19 3.11300 -0.00009 0.00001 -0.00721 -0.00719 3.10581 D20 3.13797 -0.00007 -0.00066 -0.00113 -0.00179 3.13618 D21 -0.03213 -0.00009 -0.00100 -0.00634 -0.00734 -0.03947 D22 -1.30363 0.00048 0.00192 0.01595 0.01787 -1.28576 D23 1.81813 0.00042 0.00111 0.01656 0.01767 1.83580 D24 1.84151 0.00047 0.00294 0.01508 0.01802 1.85952 D25 -1.31991 0.00042 0.00213 0.01569 0.01782 -1.30210 D26 0.02188 0.00001 -0.00078 -0.00040 -0.00118 0.02071 D27 -3.13294 0.00000 -0.00078 -0.00226 -0.00304 -3.13598 D28 -3.09233 0.00002 -0.00047 0.00467 0.00420 -3.08814 D29 0.03603 0.00001 -0.00047 0.00280 0.00233 0.03836 D30 -0.39994 -0.00004 0.00304 -0.00721 -0.00417 -0.40411 D31 2.76465 -0.00009 0.00372 -0.00638 -0.00267 2.76198 D32 2.71417 -0.00006 0.00272 -0.01227 -0.00955 2.70462 D33 -0.40443 -0.00011 0.00339 -0.01144 -0.00805 -0.41248 D34 -0.01706 0.00003 0.00099 0.00239 0.00339 -0.01367 D35 3.12188 0.00003 0.00122 0.00165 0.00287 3.12475 D36 3.13827 0.00004 0.00100 0.00432 0.00532 -3.13959 D37 -0.00597 0.00004 0.00123 0.00358 0.00481 -0.00117 D38 -0.00937 -0.00002 -0.00081 -0.00203 -0.00285 -0.01222 D39 3.13970 -0.00006 -0.00074 -0.00275 -0.00349 3.13621 D40 3.13488 -0.00002 -0.00104 -0.00129 -0.00233 3.13255 D41 0.00077 -0.00006 -0.00097 -0.00201 -0.00298 -0.00220 Item Value Threshold Converged? Maximum Force 0.001618 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.076993 0.001800 NO RMS Displacement 0.014568 0.001200 NO Predicted change in Energy=-2.901355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034352 -0.145717 0.009773 2 8 0 0.143992 -0.378996 1.412037 3 6 0 1.282904 0.060587 1.925538 4 6 0 1.379081 -0.169151 3.408122 5 6 0 0.291565 -0.306795 4.261592 6 6 0 0.502020 -0.545267 5.610830 7 6 0 1.781550 -0.651456 6.126501 8 6 0 2.868586 -0.492501 5.284135 9 6 0 2.664092 -0.246215 3.937260 10 1 0 3.494244 -0.112698 3.255435 11 1 0 3.872682 -0.558120 5.680410 12 1 0 1.896443 -0.843197 7.184269 13 7 0 -0.624235 -0.653153 6.557936 14 8 0 -1.664102 -0.123057 6.245552 15 8 0 -0.411542 -1.245293 7.592670 16 7 0 -1.083806 -0.202645 3.724319 17 8 0 -1.457523 0.904332 3.428455 18 8 0 -1.693018 -1.236190 3.613016 19 8 0 2.173243 0.560408 1.296274 20 1 0 -1.015817 -0.543340 -0.226826 21 1 0 0.012597 0.922519 -0.194227 22 1 0 0.742642 -0.659835 -0.553140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432679 0.000000 3 C 2.334070 1.324401 0.000000 4 C 3.680642 2.356659 1.503358 0.000000 5 C 4.267334 2.854287 2.564151 1.389262 0.000000 6 C 5.640849 4.217309 3.815523 2.400546 1.386219 7 C 6.400597 4.998200 4.289958 2.790014 2.411791 8 C 6.030440 4.735973 3.755059 2.417147 2.778691 9 C 4.766221 3.570055 2.459438 1.391825 2.395359 10 H 4.794414 3.833174 2.586248 2.121418 3.362615 11 H 6.898632 5.670470 4.603131 3.395973 3.860131 12 H 7.462428 6.050225 5.370987 3.870566 3.377188 13 N 6.594232 5.210145 5.060209 3.764155 2.496367 14 O 6.445273 5.166970 5.232694 4.161021 2.791861 15 O 7.671485 6.265726 6.057463 4.677056 3.531462 16 N 3.860369 2.623973 2.984329 2.483328 1.480254 17 O 3.849079 2.877103 3.237376 3.033002 2.284787 18 O 4.113838 2.992272 3.658595 3.258580 2.285387 19 O 2.650882 2.239138 1.199374 2.371255 3.617439 20 H 1.085061 2.014457 3.206480 4.369028 4.680929 21 H 1.088554 2.071543 2.617252 4.004490 4.630697 22 H 1.088535 2.073445 2.637183 4.041958 4.848686 6 7 8 9 10 6 C 0.000000 7 C 1.383615 0.000000 8 C 2.389592 1.384375 0.000000 9 C 2.750422 2.394968 1.384393 0.000000 10 H 3.832546 3.386236 2.156692 1.082527 0.000000 11 H 3.371405 2.140219 1.081456 2.143956 2.494418 12 H 2.123414 1.081128 2.162998 3.389504 4.303758 13 N 1.475500 2.444165 3.721314 4.224528 5.306644 14 O 2.296348 3.487965 4.648233 4.906795 5.962335 15 O 2.291795 2.704062 4.081088 4.880543 5.945549 16 N 2.488203 3.765923 4.258925 3.754195 4.602878 17 O 3.271682 4.493498 4.910184 4.309333 5.058091 18 O 3.047429 4.328065 4.914666 4.479909 5.319566 19 O 4.757194 4.995310 4.182720 2.804707 2.456914 20 H 6.031755 6.942746 6.742541 5.565037 5.714215 21 H 6.007713 6.749681 6.338091 5.046340 5.009362 22 H 6.169729 6.759956 6.214613 4.901709 4.730319 11 12 13 14 15 11 H 0.000000 12 H 2.499676 0.000000 13 N 4.582722 2.604271 0.000000 14 O 5.582529 3.751968 1.208266 0.000000 15 O 4.741679 2.378081 1.211010 2.154773 0.000000 16 N 5.340358 4.611229 2.905778 2.588377 4.062412 17 O 5.968345 5.330017 3.593575 3.005701 4.801630 18 O 5.975860 5.078633 3.186657 2.858347 4.180899 19 O 4.833202 6.059307 6.081422 6.299817 7.041752 20 H 7.667665 7.968406 6.796940 6.518328 7.874161 21 H 7.183586 7.817213 6.962758 6.736119 8.094138 22 H 6.976005 7.825112 7.241257 7.232065 8.247978 16 17 18 19 20 16 N 0.000000 17 O 1.205238 0.000000 18 O 1.204883 2.161332 0.000000 19 O 4.133524 4.224563 4.852115 0.000000 20 H 3.966390 3.956253 3.960180 3.702458 0.000000 21 H 4.221741 3.909655 4.697259 2.649737 1.790933 22 H 4.673499 4.810451 4.860193 2.637413 1.792269 21 22 21 H 0.000000 22 H 1.779221 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 3.826284 -0.986359 0.369985 2 8 0 2.451242 -0.586716 0.415956 3 6 0 2.188178 0.617360 -0.068847 4 6 0 0.722080 0.948612 -0.038585 5 6 0 -0.303010 0.010938 -0.035559 6 6 0 -1.621819 0.433891 0.023230 7 6 0 -1.938642 1.779491 0.081314 8 6 0 -0.921607 2.718360 0.055674 9 6 0 0.396888 2.301634 -0.011072 10 1 0 1.212905 3.012468 -0.037496 11 1 0 -1.159627 3.772895 0.084832 12 1 0 -2.981110 2.061632 0.131279 13 7 0 -2.740588 -0.527296 -0.016467 14 8 0 -2.527439 -1.605829 -0.517707 15 8 0 -3.799255 -0.150531 0.434995 16 7 0 0.019542 -1.432706 -0.090377 17 8 0 0.399710 -1.853395 -1.153905 18 8 0 -0.107555 -2.047416 0.938078 19 8 0 3.011833 1.394386 -0.464221 20 1 0 3.849021 -1.991217 0.778761 21 1 0 4.177747 -0.976971 -0.660226 22 1 0 4.429985 -0.306354 0.968356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9405635 0.4477724 0.3239152 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 1138.1497426856 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= 1.33D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.27D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000447 -0.000089 Ang= 0.05 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) = -869.042389883 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.000056233 0.000069212 0.000072892 2 8 -0.000428173 -0.000262551 0.000133729 3 6 -0.000341219 0.000216443 0.000927048 4 6 0.000209783 0.000330965 -0.000544132 5 6 0.000000496 0.000111468 -0.000333946 6 6 0.000194601 -0.000270567 0.000079180 7 6 -0.000587799 -0.000053127 0.000247406 8 6 0.000044951 0.000086193 -0.000181233 9 6 0.000048903 -0.000207903 0.000182320 10 1 0.000040979 0.000012802 0.000151321 11 1 0.000003267 0.000018843 0.000009020 12 1 0.000065635 -0.000082490 0.000043324 13 7 0.000144954 -0.000015818 0.000515232 14 8 -0.000142038 0.000129374 0.000046938 15 8 0.000042361 0.000016680 -0.000370154 16 7 0.000520120 0.000486525 -0.000413576 17 8 0.000309065 -0.000284837 -0.000308509 18 8 -0.000456239 -0.000415575 0.000130426 19 8 0.000240458 0.000164614 -0.000434116 20 1 0.000017988 -0.000001267 0.000002224 21 1 0.000010086 -0.000006238 0.000018227 22 1 0.000005588 -0.000042745 0.000026380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927048 RMS 0.000265591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622184 RMS 0.000352166 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.99D-05 DEPred=-2.90D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 7.7290D-01 2.3755D-01 Trust test= 1.72D+00 RLast= 7.92D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00276 0.00492 0.01537 0.01627 0.02070 Eigenvalues --- 0.02095 0.02316 0.02730 0.02809 0.02855 Eigenvalues --- 0.02861 0.02888 0.02921 0.04638 0.07058 Eigenvalues --- 0.10383 0.10811 0.11330 0.12920 0.15566 Eigenvalues --- 0.15995 0.16006 0.16016 0.16025 0.16154 Eigenvalues --- 0.22026 0.23158 0.24082 0.24834 0.24925 Eigenvalues --- 0.24979 0.25048 0.25193 0.25536 0.26369 Eigenvalues --- 0.28093 0.31963 0.32030 0.32339 0.33204 Eigenvalues --- 0.33257 0.33689 0.34218 0.34430 0.36959 Eigenvalues --- 0.42991 0.46213 0.47960 0.50912 0.52173 Eigenvalues --- 0.55031 0.55946 0.57143 0.63710 0.90274 Eigenvalues --- 0.93955 0.94758 0.95075 0.95764 1.00499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.86548550D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08948 -0.88042 -0.17679 -0.20270 0.17043 Iteration 1 RMS(Cart)= 0.02778544 RMS(Int)= 0.00051230 Iteration 2 RMS(Cart)= 0.00061830 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70737 -0.00013 -0.00045 0.00013 -0.00032 2.70705 R2 2.05047 0.00000 -0.00058 0.00035 -0.00023 2.05023 R3 2.05707 -0.00001 -0.00065 0.00015 -0.00050 2.05657 R4 2.05703 0.00000 -0.00037 0.00026 -0.00011 2.05692 R5 2.50275 0.00034 -0.00138 0.00104 -0.00034 2.50242 R6 2.84094 -0.00069 0.00176 -0.00188 -0.00012 2.84082 R7 2.26649 0.00047 0.00053 -0.00007 0.00046 2.26695 R8 2.62532 -0.00062 0.00082 -0.00168 -0.00086 2.62446 R9 2.63017 0.00009 0.00190 -0.00085 0.00105 2.63122 R10 2.61957 0.00036 0.00092 -0.00115 -0.00023 2.61935 R11 2.79728 -0.00016 0.00027 -0.00101 -0.00074 2.79653 R12 2.61465 -0.00024 0.00052 -0.00086 -0.00034 2.61432 R13 2.78829 0.00006 0.00079 -0.00093 -0.00014 2.78815 R14 2.61609 0.00032 0.00126 0.00021 0.00147 2.61756 R15 2.04304 0.00006 -0.00028 0.00028 0.00000 2.04304 R16 2.61612 0.00001 0.00120 -0.00038 0.00081 2.61694 R17 2.04366 0.00001 -0.00043 0.00017 -0.00025 2.04340 R18 2.04568 -0.00006 -0.00083 0.00051 -0.00033 2.04535 R19 2.28329 0.00015 -0.00036 0.00032 -0.00004 2.28325 R20 2.28848 -0.00031 -0.00067 -0.00010 -0.00077 2.28771 R21 2.27757 -0.00029 -0.00024 0.00014 -0.00010 2.27747 R22 2.27690 0.00058 0.00046 0.00064 0.00109 2.27799 A1 1.84040 -0.00002 0.00014 0.00013 0.00027 1.84067 A2 1.91542 0.00000 0.00009 0.00020 0.00030 1.91572 A3 1.91813 -0.00004 0.00017 -0.00078 -0.00061 1.91752 A4 1.93667 0.00001 -0.00010 0.00021 0.00010 1.93677 A5 1.93886 0.00000 -0.00066 -0.00007 -0.00073 1.93813 A6 1.91324 0.00005 0.00036 0.00029 0.00064 1.91388 A7 2.01806 -0.00003 -0.00130 0.00014 -0.00116 2.01690 A8 1.96780 -0.00090 -0.00121 -0.00157 -0.00280 1.96500 A9 2.18128 0.00019 -0.00046 0.00217 0.00169 2.18297 A10 2.13365 0.00071 0.00176 -0.00064 0.00111 2.13476 A11 2.17840 -0.00162 -0.00198 -0.00254 -0.00447 2.17393 A12 2.02912 0.00152 0.00309 0.00209 0.00522 2.03435 A13 2.07566 0.00011 -0.00123 0.00045 -0.00075 2.07491 A14 2.08995 0.00022 0.00139 0.00035 0.00173 2.09168 A15 2.09138 -0.00111 -0.00121 -0.00008 -0.00129 2.09009 A16 2.10185 0.00089 -0.00018 -0.00028 -0.00047 2.10139 A17 2.11339 -0.00018 -0.00018 0.00008 -0.00010 2.11329 A18 2.11936 0.00061 0.00018 -0.00111 -0.00095 2.11841 A19 2.04996 -0.00042 -0.00017 0.00097 0.00077 2.05074 A20 2.08352 -0.00006 -0.00065 -0.00061 -0.00125 2.08228 A21 2.06750 0.00011 0.00039 0.00054 0.00093 2.06843 A22 2.13205 -0.00005 0.00023 0.00005 0.00027 2.13233 A23 2.09028 0.00012 0.00086 0.00043 0.00128 2.09156 A24 2.09338 -0.00005 -0.00014 -0.00008 -0.00022 2.09316 A25 2.09953 -0.00008 -0.00073 -0.00034 -0.00106 2.09847 A26 2.11309 -0.00021 -0.00019 -0.00075 -0.00095 2.11213 A27 2.05074 0.00024 0.00098 0.00093 0.00192 2.05266 A28 2.11934 -0.00002 -0.00080 -0.00018 -0.00097 2.11837 A29 2.04754 0.00022 0.00034 -0.00136 -0.00102 2.04652 A30 2.03772 -0.00029 0.00000 -0.00076 -0.00077 2.03696 A31 2.19763 0.00007 -0.00040 0.00210 0.00169 2.19932 A32 2.02843 -0.00019 0.00266 -0.00051 0.00215 2.03059 A33 2.02970 0.00020 0.00010 -0.00086 -0.00076 2.02895 A34 2.22484 -0.00002 -0.00276 0.00135 -0.00141 2.22344 D1 -3.11782 0.00001 0.01184 0.00684 0.01868 -3.09914 D2 -1.03086 0.00001 0.01185 0.00727 0.01911 -1.01175 D3 1.07439 0.00004 0.01246 0.00725 0.01971 1.09410 D4 3.10218 -0.00001 -0.00634 -0.00050 -0.00683 3.09535 D5 -0.07115 0.00000 -0.00519 -0.00172 -0.00692 -0.07807 D6 -0.42882 0.00003 -0.03282 -0.01816 -0.05098 -0.47980 D7 2.71201 0.00000 -0.03112 -0.02098 -0.05208 2.65992 D8 2.74352 0.00003 -0.03387 -0.01703 -0.05091 2.69262 D9 -0.39884 0.00000 -0.03216 -0.01985 -0.05201 -0.45085 D10 3.11698 0.00003 0.00264 -0.00333 -0.00070 3.11628 D11 -0.02095 0.00007 0.00341 -0.00035 0.00306 -0.01789 D12 -0.02383 0.00006 0.00086 -0.00044 0.00042 -0.02340 D13 3.12143 0.00010 0.00163 0.00254 0.00418 3.12561 D14 -3.10989 0.00001 -0.00104 0.00412 0.00307 -3.10681 D15 0.02513 0.00003 -0.00130 0.00350 0.00220 0.02733 D16 0.03099 -0.00003 0.00057 0.00147 0.00203 0.03302 D17 -3.11718 0.00000 0.00031 0.00085 0.00116 -3.11603 D18 -0.00173 -0.00008 -0.00018 -0.00145 -0.00164 -0.00337 D19 3.10581 -0.00007 -0.00703 -0.00325 -0.01027 3.09554 D20 3.13618 -0.00013 -0.00096 -0.00445 -0.00543 3.13075 D21 -0.03947 -0.00012 -0.00781 -0.00625 -0.01405 -0.05353 D22 -1.28576 0.00041 0.02516 0.01490 0.04007 -1.24570 D23 1.83580 0.00023 0.02541 0.01412 0.03953 1.87534 D24 1.85952 0.00045 0.02594 0.01790 0.04384 1.90336 D25 -1.30210 0.00028 0.02618 0.01713 0.04331 -1.25879 D26 0.02071 0.00006 -0.00192 0.00227 0.00035 0.02106 D27 -3.13598 0.00006 -0.00376 0.00079 -0.00298 -3.13896 D28 -3.08814 0.00003 0.00465 0.00404 0.00869 -3.07945 D29 0.03836 0.00002 0.00280 0.00255 0.00536 0.04372 D30 -0.40411 -0.00011 -0.00887 -0.01871 -0.02758 -0.43169 D31 2.76198 -0.00014 -0.00625 -0.01773 -0.02398 2.73800 D32 2.70462 -0.00009 -0.01547 -0.02046 -0.03593 2.66869 D33 -0.41248 -0.00012 -0.01285 -0.01948 -0.03233 -0.44481 D34 -0.01367 -0.00003 0.00333 -0.00122 0.00212 -0.01156 D35 3.12475 -0.00003 0.00398 -0.00101 0.00298 3.12773 D36 -3.13959 -0.00002 0.00525 0.00032 0.00557 -3.13402 D37 -0.00117 -0.00002 0.00590 0.00053 0.00643 0.00527 D38 -0.01222 0.00001 -0.00271 -0.00064 -0.00335 -0.01557 D39 3.13621 -0.00002 -0.00244 0.00000 -0.00245 3.13376 D40 3.13255 0.00001 -0.00336 -0.00085 -0.00421 3.12834 D41 -0.00220 -0.00002 -0.00309 -0.00021 -0.00331 -0.00552 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.130938 0.001800 NO RMS Displacement 0.027768 0.001200 NO Predicted change in Energy=-4.798628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030704 -0.164025 0.011830 2 8 0 0.161400 -0.409299 1.410049 3 6 0 1.277176 0.080854 1.928080 4 6 0 1.380590 -0.159268 3.408468 5 6 0 0.293725 -0.300191 4.261491 6 6 0 0.502185 -0.549335 5.608985 7 6 0 1.780763 -0.665219 6.124454 8 6 0 2.868530 -0.504517 5.282082 9 6 0 2.665909 -0.244579 3.937050 10 1 0 3.497606 -0.107598 3.258073 11 1 0 3.872384 -0.580221 5.676802 12 1 0 1.895225 -0.862321 7.181284 13 7 0 -0.625411 -0.647807 6.555403 14 8 0 -1.648281 -0.077205 6.258744 15 8 0 -0.427630 -1.270604 7.574503 16 7 0 -1.080753 -0.192658 3.723682 17 8 0 -1.440530 0.908635 3.391743 18 8 0 -1.705275 -1.220883 3.647100 19 8 0 2.143296 0.629698 1.305433 20 1 0 -0.999325 -0.590818 -0.226307 21 1 0 -0.019720 0.907395 -0.178733 22 1 0 0.760085 -0.645813 -0.560283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432508 0.000000 3 C 2.332922 1.324221 0.000000 4 C 3.678167 2.354276 1.503297 0.000000 5 C 4.264200 2.856595 2.560698 1.388806 0.000000 6 C 5.635652 4.215069 3.814028 2.401255 1.386099 7 C 6.395059 4.991337 4.291828 2.791542 2.411464 8 C 6.024703 4.725490 3.758244 2.417353 2.777225 9 C 4.762936 3.561661 2.463828 1.392380 2.394913 10 H 4.794814 3.825766 2.595131 2.122980 3.362854 11 H 6.891968 5.657367 4.607065 3.395818 3.858539 12 H 7.456399 6.043057 5.372869 3.872115 3.377275 13 N 6.588328 5.210626 5.055977 3.763763 2.495532 14 O 6.453528 5.186047 5.228570 4.159913 2.794662 15 O 7.653501 6.252144 6.051024 4.675530 3.526770 16 N 3.857624 2.634915 2.976378 2.481670 1.479862 17 O 3.816021 2.868840 3.195850 3.016523 2.285905 18 O 4.139604 3.024490 3.680294 3.272084 2.284983 19 O 2.651354 2.240172 1.199618 2.372118 3.608862 20 H 1.084938 2.014422 3.205462 4.365984 4.679399 21 H 1.088291 2.071404 2.608403 3.995828 4.612168 22 H 1.088476 2.072817 2.643365 4.046323 4.856588 6 7 8 9 10 6 C 0.000000 7 C 1.383437 0.000000 8 C 2.389239 1.385155 0.000000 9 C 2.751353 2.396906 1.384822 0.000000 10 H 3.833335 3.387422 2.156360 1.082355 0.000000 11 H 3.371023 2.140677 1.081322 2.143589 2.492806 12 H 2.123828 1.081129 2.163866 3.391255 4.304510 13 N 1.475424 2.444522 3.721492 4.225062 5.306927 14 O 2.295561 3.481686 4.640911 4.902093 5.956937 15 O 2.290862 2.710374 4.087390 4.884032 5.949086 16 N 2.487425 3.765009 4.257077 3.753092 4.602759 17 O 3.288766 4.507932 4.913082 4.300012 5.043389 18 O 3.028671 4.312598 4.909790 4.488261 5.334858 19 O 4.754358 5.003120 4.198351 2.821860 2.488085 20 H 6.025520 6.933008 6.731278 5.557640 5.709360 21 H 5.991003 6.741292 6.336874 5.047704 5.021297 22 H 6.175410 6.762239 6.212788 4.900934 4.729010 11 12 13 14 15 11 H 0.000000 12 H 2.500441 0.000000 13 N 4.583303 2.606022 0.000000 14 O 5.573996 3.744853 1.208245 0.000000 15 O 4.750581 2.391019 1.210603 2.155322 0.000000 16 N 5.338394 4.610847 2.903987 2.600377 4.051835 17 O 5.972038 5.350156 3.618795 3.038871 4.823954 18 O 5.969960 5.057927 3.154797 2.851655 4.130296 19 O 4.854124 6.067396 6.071239 6.277824 7.037191 20 H 7.653781 7.957672 6.792249 6.537648 7.851216 21 H 7.186707 7.808249 6.937874 6.712880 8.063668 22 H 6.970792 7.827342 7.249316 7.254149 8.244742 16 17 18 19 20 16 N 0.000000 17 O 1.205184 0.000000 18 O 1.205462 2.161051 0.000000 19 O 4.113233 4.156237 4.870272 0.000000 20 H 3.970840 3.941232 3.987309 3.702966 0.000000 21 H 4.191032 3.842785 4.691232 2.637897 1.790680 22 H 4.684697 4.783045 4.910273 2.649735 1.791672 21 22 21 H 0.000000 22 H 1.779363 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 3.820433 -0.981725 0.403714 2 8 0 2.449734 -0.569094 0.458471 3 6 0 2.186837 0.612368 -0.078738 4 6 0 0.722512 0.950441 -0.041861 5 6 0 -0.302471 0.013330 -0.037797 6 6 0 -1.621526 0.434082 0.028020 7 6 0 -1.939828 1.778776 0.094199 8 6 0 -0.922388 2.718372 0.069102 9 6 0 0.396668 2.303724 -0.007643 10 1 0 1.210671 3.016526 -0.036027 11 1 0 -1.160421 3.772479 0.107295 12 1 0 -2.982322 2.060367 0.146660 13 7 0 -2.738400 -0.528632 -0.023449 14 8 0 -2.530989 -1.588327 -0.565560 15 8 0 -3.789577 -0.168727 0.457232 16 7 0 0.021394 -1.429553 -0.094295 17 8 0 0.441111 -1.842692 -1.145781 18 8 0 -0.144076 -2.053388 0.923834 19 8 0 3.008002 1.366121 -0.522165 20 1 0 3.841606 -1.973803 0.842372 21 1 0 4.156284 -1.006233 -0.631167 22 1 0 4.438142 -0.289401 0.972840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9412044 0.4474285 0.3248145 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 1138.2814395522 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= 1.39D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.57D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000181 0.000993 -0.000020 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) = -869.042449101 A.U. after 14 cycles NFock= 14 Conv=0.64D-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 -0.000047741 -0.000102952 -0.000082219 2 8 -0.000651280 -0.000356824 0.000086926 3 6 0.000471619 0.000848551 0.001147364 4 6 0.000525068 0.000213272 -0.000149572 5 6 -0.000061130 -0.000006643 -0.000387170 6 6 0.000269857 0.000035134 -0.000002938 7 6 -0.000440110 0.000112406 -0.000249135 8 6 -0.000245609 -0.000014882 -0.000299338 9 6 -0.000532676 -0.000210306 0.000225190 10 1 0.000125364 0.000014086 -0.000002389 11 1 0.000081621 0.000163026 0.000115048 12 1 0.000068056 -0.000214235 0.000046368 13 7 0.000562427 0.000163366 0.000110291 14 8 -0.000333949 0.000188810 -0.000052232 15 8 -0.000048417 -0.000222733 0.000002539 16 7 0.000155572 -0.000262464 -0.000349877 17 8 0.000331659 0.000093174 -0.000123781 18 8 -0.000128938 -0.000116057 0.000078018 19 8 -0.000148538 -0.000410743 -0.000046651 20 1 -0.000094490 -0.000046754 -0.000031099 21 1 0.000026901 0.000148764 -0.000013292 22 1 0.000114735 -0.000015995 -0.000022050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147364 RMS 0.000288830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288980 RMS 0.000299737 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 Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -5.92D-05 DEPred=-4.80D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 7.7290D-01 4.5665D-01 Trust test= 1.23D+00 RLast= 1.52D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00244 0.00504 0.01511 0.01607 0.02074 Eigenvalues --- 0.02099 0.02293 0.02730 0.02807 0.02854 Eigenvalues --- 0.02862 0.02895 0.02954 0.04735 0.07244 Eigenvalues --- 0.10393 0.10811 0.11250 0.12960 0.15522 Eigenvalues --- 0.15996 0.16006 0.16015 0.16025 0.16143 Eigenvalues --- 0.21987 0.23046 0.24042 0.24834 0.24921 Eigenvalues --- 0.24999 0.25067 0.25180 0.25740 0.26481 Eigenvalues --- 0.28143 0.31966 0.32031 0.32390 0.33206 Eigenvalues --- 0.33260 0.33763 0.34299 0.34438 0.36812 Eigenvalues --- 0.42983 0.46357 0.47876 0.50966 0.52172 Eigenvalues --- 0.54817 0.56115 0.57244 0.64447 0.85301 Eigenvalues --- 0.93780 0.94687 0.95136 0.96049 1.01420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.14467494D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84211 -1.59143 0.19382 0.30835 0.24716 Iteration 1 RMS(Cart)= 0.01831431 RMS(Int)= 0.00033109 Iteration 2 RMS(Cart)= 0.00035251 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70705 0.00014 -0.00017 0.00039 0.00022 2.70726 R2 2.05023 0.00012 0.00009 0.00016 0.00025 2.05048 R3 2.05657 0.00015 -0.00002 0.00040 0.00038 2.05695 R4 2.05692 0.00009 0.00000 0.00022 0.00023 2.05715 R5 2.50242 0.00077 0.00054 0.00069 0.00123 2.50365 R6 2.84082 -0.00099 -0.00078 -0.00117 -0.00195 2.83887 R7 2.26695 -0.00027 0.00045 -0.00087 -0.00042 2.26653 R8 2.62446 -0.00079 -0.00060 -0.00034 -0.00095 2.62352 R9 2.63122 -0.00050 0.00030 -0.00079 -0.00049 2.63073 R10 2.61935 -0.00005 -0.00036 -0.00045 -0.00081 2.61853 R11 2.79653 -0.00022 -0.00088 -0.00011 -0.00099 2.79554 R12 2.61432 -0.00040 -0.00084 -0.00036 -0.00120 2.61312 R13 2.78815 -0.00013 -0.00044 -0.00050 -0.00094 2.78721 R14 2.61756 -0.00008 0.00093 -0.00045 0.00048 2.61805 R15 2.04304 0.00009 0.00016 0.00010 0.00026 2.04330 R16 2.61694 -0.00032 -0.00012 -0.00031 -0.00043 2.61651 R17 2.04340 0.00011 0.00004 0.00020 0.00024 2.04364 R18 2.04535 0.00011 0.00007 0.00015 0.00022 2.04557 R19 2.28325 0.00037 0.00024 0.00029 0.00053 2.28378 R20 2.28771 0.00012 -0.00048 0.00026 -0.00022 2.28749 R21 2.27747 0.00001 -0.00072 0.00039 -0.00033 2.27713 R22 2.27799 0.00016 0.00150 -0.00054 0.00096 2.27895 A1 1.84067 0.00002 0.00001 0.00029 0.00030 1.84097 A2 1.91572 -0.00003 -0.00006 0.00005 -0.00001 1.91571 A3 1.91752 -0.00004 -0.00059 0.00017 -0.00041 1.91710 A4 1.93677 0.00001 0.00019 -0.00004 0.00015 1.93692 A5 1.93813 0.00003 0.00012 0.00028 0.00040 1.93854 A6 1.91388 0.00000 0.00030 -0.00072 -0.00041 1.91347 A7 2.01690 0.00010 0.00005 -0.00034 -0.00029 2.01660 A8 1.96500 -0.00066 -0.00131 -0.00034 -0.00161 1.96339 A9 2.18297 0.00013 0.00008 -0.00084 -0.00073 2.18224 A10 2.13476 0.00052 0.00093 0.00119 0.00214 2.13690 A11 2.17393 -0.00129 -0.00221 -0.00072 -0.00292 2.17101 A12 2.03435 0.00098 0.00284 0.00008 0.00294 2.03729 A13 2.07491 0.00031 -0.00074 0.00063 -0.00009 2.07481 A14 2.09168 -0.00002 0.00070 -0.00056 0.00013 2.09182 A15 2.09009 -0.00073 0.00205 0.00019 0.00224 2.09233 A16 2.10139 0.00076 -0.00276 0.00036 -0.00239 2.09899 A17 2.11329 -0.00014 0.00059 0.00006 0.00066 2.11395 A18 2.11841 0.00035 -0.00041 -0.00054 -0.00094 2.11746 A19 2.05074 -0.00021 -0.00030 0.00051 0.00021 2.05095 A20 2.08228 0.00002 -0.00125 0.00030 -0.00095 2.08133 A21 2.06843 0.00007 0.00140 -0.00007 0.00133 2.06976 A22 2.13233 -0.00009 -0.00017 -0.00020 -0.00038 2.13195 A23 2.09156 0.00000 0.00073 -0.00030 0.00044 2.09200 A24 2.09316 -0.00003 -0.00009 -0.00016 -0.00025 2.09291 A25 2.09847 0.00003 -0.00064 0.00045 -0.00018 2.09828 A26 2.11213 -0.00017 -0.00015 -0.00013 -0.00028 2.11186 A27 2.05266 0.00015 0.00062 0.00015 0.00076 2.05342 A28 2.11837 0.00002 -0.00049 -0.00001 -0.00050 2.11787 A29 2.04652 0.00008 -0.00091 0.00011 -0.00081 2.04571 A30 2.03696 -0.00005 -0.00101 0.00088 -0.00013 2.03683 A31 2.19932 -0.00002 0.00189 -0.00097 0.00092 2.20024 A32 2.03059 -0.00045 0.00007 -0.00003 0.00005 2.03064 A33 2.02895 0.00023 -0.00017 0.00053 0.00036 2.02931 A34 2.22344 0.00022 0.00013 -0.00050 -0.00036 2.22308 D1 -3.09914 -0.00002 -0.00292 0.00120 -0.00172 -3.10086 D2 -1.01175 0.00000 -0.00273 0.00135 -0.00138 -1.01312 D3 1.09410 -0.00005 -0.00276 0.00061 -0.00215 1.09194 D4 3.09535 0.00011 0.00758 -0.00231 0.00526 3.10061 D5 -0.07807 -0.00011 0.00101 -0.00203 -0.00102 -0.07909 D6 -0.47980 0.00005 0.01176 -0.00518 0.00657 -0.47322 D7 2.65992 -0.00002 0.00006 -0.00452 -0.00447 2.65546 D8 2.69262 0.00027 0.01813 -0.00541 0.01272 2.70533 D9 -0.45085 0.00020 0.00643 -0.00475 0.00168 -0.44917 D10 3.11628 -0.00001 -0.01502 0.00095 -0.01403 3.10225 D11 -0.01789 0.00002 -0.01395 0.00213 -0.01176 -0.02965 D12 -0.02340 0.00005 -0.00303 0.00027 -0.00277 -0.02618 D13 3.12561 0.00008 -0.00196 0.00145 -0.00050 3.12511 D14 -3.10681 0.00003 0.01231 -0.00100 0.01137 -3.09544 D15 0.02733 0.00007 0.01000 -0.00008 0.00998 0.03730 D16 0.03302 -0.00003 0.00135 -0.00038 0.00097 0.03398 D17 -3.11603 0.00000 -0.00096 0.00055 -0.00043 -3.11646 D18 -0.00337 -0.00008 0.00111 -0.00029 0.00082 -0.00254 D19 3.09554 -0.00004 -0.00197 0.00081 -0.00117 3.09437 D20 3.13075 -0.00012 0.00002 -0.00149 -0.00143 3.12932 D21 -0.05353 -0.00008 -0.00306 -0.00038 -0.00342 -0.05695 D22 -1.24570 0.00019 0.02290 0.00196 0.02486 -1.22084 D23 1.87534 0.00009 0.02549 0.00207 0.02756 1.90290 D24 1.90336 0.00023 0.02397 0.00316 0.02712 1.93049 D25 -1.25879 0.00013 0.02657 0.00326 0.02983 -1.22896 D26 0.02106 0.00008 0.00253 0.00041 0.00294 0.02400 D27 -3.13896 0.00010 0.00143 0.00183 0.00325 -3.13571 D28 -3.07945 0.00003 0.00550 -0.00063 0.00488 -3.07456 D29 0.04372 0.00005 0.00441 0.00079 0.00520 0.04892 D30 -0.43169 -0.00005 -0.03507 -0.00660 -0.04167 -0.47336 D31 2.73800 -0.00022 -0.03387 -0.00723 -0.04109 2.69691 D32 2.66869 -0.00001 -0.03803 -0.00555 -0.04358 2.62511 D33 -0.44481 -0.00018 -0.03683 -0.00617 -0.04300 -0.48781 D34 -0.01156 -0.00007 -0.00418 -0.00051 -0.00471 -0.01626 D35 3.12773 -0.00010 -0.00197 -0.00173 -0.00370 3.12403 D36 -3.13402 -0.00008 -0.00306 -0.00199 -0.00505 -3.13907 D37 0.00527 -0.00012 -0.00084 -0.00321 -0.00405 0.00122 D38 -0.01557 0.00004 0.00228 0.00051 0.00280 -0.01277 D39 3.13376 0.00000 0.00467 -0.00045 0.00424 3.13800 D40 3.12834 0.00008 0.00006 0.00174 0.00179 3.13014 D41 -0.00552 0.00004 0.00245 0.00078 0.00323 -0.00228 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.096093 0.001800 NO RMS Displacement 0.018324 0.001200 NO Predicted change in Energy=-4.977578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032415 -0.174434 0.016122 2 8 0 0.160668 -0.407069 1.416482 3 6 0 1.277388 0.088235 1.929220 4 6 0 1.383369 -0.145613 3.409381 5 6 0 0.295958 -0.292125 4.259946 6 6 0 0.502666 -0.551383 5.605359 7 6 0 1.779664 -0.671131 6.122156 8 6 0 2.868467 -0.500344 5.282690 9 6 0 2.667813 -0.232396 3.939170 10 1 0 3.500916 -0.091475 3.262545 11 1 0 3.871936 -0.575485 5.678839 12 1 0 1.893491 -0.879287 7.177074 13 7 0 -0.626484 -0.654413 6.548656 14 8 0 -1.632508 -0.043106 6.275252 15 8 0 -0.445855 -1.321454 7.542489 16 7 0 -1.078681 -0.183112 3.724292 17 8 0 -1.430735 0.914879 3.374267 18 8 0 -1.713112 -1.207268 3.669823 19 8 0 2.142678 0.630383 1.300013 20 1 0 -1.000445 -0.604992 -0.218210 21 1 0 -0.023064 0.895471 -0.183943 22 1 0 0.759532 -0.659664 -0.551692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432623 0.000000 3 C 2.333350 1.324874 0.000000 4 C 3.676885 2.352659 1.502263 0.000000 5 C 4.258136 2.849001 2.557375 1.388305 0.000000 6 C 5.627430 4.205292 3.810945 2.400542 1.385669 7 C 6.388583 4.983397 4.290645 2.791481 2.410986 8 C 6.021468 4.721064 3.758154 2.416741 2.776178 9 C 4.762866 3.560933 2.464951 1.392121 2.394193 10 H 4.799018 3.829465 2.598870 2.123321 3.362562 11 H 6.889932 5.654163 4.607803 3.395319 3.857612 12 H 7.448837 6.034078 5.371746 3.872210 3.377352 13 N 6.577028 5.198077 5.051282 3.762105 2.494062 14 O 6.461754 5.191879 5.231897 4.161639 2.800437 15 O 7.624486 6.223499 6.038674 4.670251 3.519218 16 N 3.852957 2.629094 2.974387 2.482392 1.479338 17 O 3.797241 2.848339 3.178904 3.007500 2.285334 18 O 4.152231 3.037913 3.694742 3.283769 2.285190 19 O 2.650875 2.240142 1.199396 2.372373 3.608684 20 H 1.085069 2.014839 3.206329 4.364977 4.672519 21 H 1.088490 2.071649 2.609265 3.996735 4.610891 22 H 1.088596 2.072716 2.642433 4.042713 4.847871 6 7 8 9 10 6 C 0.000000 7 C 1.382802 0.000000 8 C 2.388249 1.385411 0.000000 9 C 2.750599 2.397233 1.384596 0.000000 10 H 3.832726 3.387637 2.155957 1.082470 0.000000 11 H 3.370157 2.140860 1.081448 2.143378 2.492067 12 H 2.124195 1.081267 2.163993 3.391470 4.304416 13 N 1.474926 2.443712 3.720361 4.223731 5.305737 14 O 2.294792 3.472862 4.631740 4.897537 5.952376 15 O 2.290235 2.719044 4.094587 4.885170 5.950442 16 N 2.484893 3.762718 4.255493 3.752975 4.603729 17 O 3.296321 4.513644 4.912033 4.293419 5.034522 18 O 3.014325 4.301263 4.908354 4.496156 5.347611 19 O 4.756281 5.007872 4.203217 2.825828 2.493476 20 H 6.014663 6.923411 6.726019 5.556865 5.713283 21 H 5.990475 6.743216 6.339821 5.051036 5.027005 22 H 6.163358 6.751374 6.205885 4.898157 4.731430 11 12 13 14 15 11 H 0.000000 12 H 2.500250 0.000000 13 N 4.582422 2.606866 0.000000 14 O 5.562197 3.734320 1.208524 0.000000 15 O 4.761615 2.408646 1.210486 2.155970 0.000000 16 N 5.336930 4.608706 2.898903 2.614139 4.034218 17 O 5.970808 5.360117 3.631286 3.061725 4.831692 18 O 5.968924 5.041425 3.126354 2.854826 4.076337 19 O 4.859894 6.072977 6.071837 6.281610 7.034108 20 H 7.649585 7.946089 6.777372 6.548303 7.813408 21 H 7.190755 7.810732 6.934995 6.722533 8.049302 22 H 6.965175 7.814597 7.234364 7.260108 8.210158 16 17 18 19 20 16 N 0.000000 17 O 1.205007 0.000000 18 O 1.205970 2.161156 0.000000 19 O 4.112914 4.141588 4.884677 0.000000 20 H 3.965783 3.924417 3.998429 3.702752 0.000000 21 H 4.189508 3.826588 4.704177 2.638719 1.791044 22 H 4.678694 4.763362 4.922909 2.646909 1.792127 21 22 21 H 0.000000 22 H 1.779365 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 3.810344 -0.990572 0.424985 2 8 0 2.440232 -0.573762 0.463312 3 6 0 2.187233 0.608025 -0.079515 4 6 0 0.725055 0.951691 -0.052604 5 6 0 -0.300395 0.015860 -0.044739 6 6 0 -1.618378 0.437441 0.027842 7 6 0 -1.936078 1.781519 0.096138 8 6 0 -0.917842 2.720370 0.062715 9 6 0 0.400480 2.305020 -0.018631 10 1 0 1.214544 3.017819 -0.049562 11 1 0 -1.155105 3.774846 0.099000 12 1 0 -2.977884 2.064479 0.157051 13 7 0 -2.735005 -0.524934 -0.020989 14 8 0 -2.542812 -1.565218 -0.605284 15 8 0 -3.770872 -0.183282 0.503918 16 7 0 0.018617 -1.427559 -0.101444 17 8 0 0.458518 -1.837408 -1.145740 18 8 0 -0.173335 -2.056755 0.909314 19 8 0 3.016438 1.357963 -0.513756 20 1 0 3.824161 -1.981246 0.867420 21 1 0 4.157532 -1.019471 -0.606245 22 1 0 4.423604 -0.297409 0.998116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9406300 0.4479558 0.3255578 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 1138.6440576224 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= 1.41D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.76D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000860 0.000614 0.001003 Ang= -0.17 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) = -869.042474960 A.U. after 13 cycles NFock= 13 Conv=0.78D-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 0.000041720 -0.000020406 -0.000032632 2 8 -0.000323908 -0.000246681 -0.000118401 3 6 0.000392055 0.000280571 0.000445800 4 6 0.000206232 -0.000058570 -0.000111322 5 6 -0.000159134 -0.000039952 -0.000087333 6 6 -0.000003625 0.000072621 0.000039079 7 6 -0.000050637 0.000094265 -0.000130874 8 6 -0.000113267 -0.000076957 -0.000008941 9 6 -0.000252972 -0.000022777 0.000001969 10 1 0.000024648 -0.000009782 -0.000030204 11 1 0.000010460 0.000069272 0.000064760 12 1 -0.000000228 -0.000094190 0.000034936 13 7 0.000180264 0.000118509 -0.000025510 14 8 -0.000144054 0.000087497 -0.000166826 15 8 0.000094027 -0.000144388 0.000104944 16 7 -0.000152687 -0.000445392 -0.000076758 17 8 0.000103067 0.000266733 -0.000021386 18 8 0.000139191 0.000165375 0.000078426 19 8 0.000015990 0.000001334 0.000035231 20 1 -0.000009806 -0.000014853 0.000014662 21 1 -0.000016155 0.000018132 0.000013792 22 1 0.000018816 -0.000000359 -0.000023411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445800 RMS 0.000143398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448890 RMS 0.000099028 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 10 11 12 13 14 15 16 17 DE= -2.59D-05 DEPred=-4.98D-06 R= 5.20D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.7290D-01 3.1855D-01 Trust test= 5.20D+00 RLast= 1.06D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00199 0.00453 0.01528 0.01675 0.02075 Eigenvalues --- 0.02141 0.02286 0.02745 0.02799 0.02841 Eigenvalues --- 0.02859 0.02866 0.02940 0.04756 0.06887 Eigenvalues --- 0.10400 0.10817 0.11123 0.12907 0.15550 Eigenvalues --- 0.15990 0.16003 0.16009 0.16039 0.16169 Eigenvalues --- 0.22085 0.23160 0.24210 0.24713 0.24902 Eigenvalues --- 0.24975 0.25052 0.25161 0.25514 0.26589 Eigenvalues --- 0.28513 0.31965 0.32031 0.32422 0.33208 Eigenvalues --- 0.33263 0.33799 0.34448 0.34491 0.37148 Eigenvalues --- 0.42966 0.46853 0.47925 0.51168 0.52169 Eigenvalues --- 0.54752 0.56690 0.57312 0.67365 0.71288 Eigenvalues --- 0.93833 0.94756 0.95190 0.95931 0.97255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.92637378D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86030 0.59146 -0.68826 0.14484 0.09166 Iteration 1 RMS(Cart)= 0.01051483 RMS(Int)= 0.00008058 Iteration 2 RMS(Cart)= 0.00008954 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70726 0.00002 -0.00013 0.00023 0.00010 2.70736 R2 2.05048 0.00002 -0.00007 0.00012 0.00005 2.05053 R3 2.05695 0.00002 -0.00018 0.00021 0.00003 2.05697 R4 2.05715 0.00001 -0.00005 0.00012 0.00007 2.05722 R5 2.50365 0.00045 -0.00009 0.00100 0.00091 2.50456 R6 2.83887 -0.00033 -0.00006 -0.00081 -0.00086 2.83800 R7 2.26653 -0.00001 0.00022 -0.00037 -0.00014 2.26639 R8 2.62352 -0.00007 -0.00029 -0.00017 -0.00046 2.62306 R9 2.63073 -0.00024 0.00028 -0.00064 -0.00035 2.63038 R10 2.61853 -0.00006 -0.00002 -0.00022 -0.00024 2.61830 R11 2.79554 -0.00009 -0.00022 -0.00022 -0.00044 2.79510 R12 2.61312 -0.00012 -0.00009 -0.00029 -0.00038 2.61273 R13 2.78721 -0.00018 -0.00007 -0.00057 -0.00063 2.78657 R14 2.61805 -0.00013 0.00043 -0.00034 0.00009 2.61814 R15 2.04330 0.00005 0.00002 0.00013 0.00015 2.04345 R16 2.61651 -0.00005 0.00021 -0.00019 0.00002 2.61653 R17 2.04364 0.00003 -0.00009 0.00016 0.00008 2.04372 R18 2.04557 0.00004 -0.00006 0.00014 0.00008 2.04565 R19 2.28378 0.00019 -0.00002 0.00027 0.00025 2.28403 R20 2.28749 0.00019 -0.00024 0.00028 0.00004 2.28753 R21 2.27713 0.00021 -0.00006 0.00033 0.00027 2.27740 R22 2.27895 -0.00022 0.00035 -0.00038 -0.00003 2.27892 A1 1.84097 -0.00005 0.00000 -0.00018 -0.00018 1.84079 A2 1.91571 -0.00003 0.00009 -0.00016 -0.00007 1.91564 A3 1.91710 0.00005 -0.00020 0.00034 0.00014 1.91724 A4 1.93692 0.00000 0.00005 -0.00011 -0.00005 1.93687 A5 1.93854 0.00001 -0.00022 0.00017 -0.00004 1.93850 A6 1.91347 0.00002 0.00026 -0.00006 0.00020 1.91367 A7 2.01660 0.00015 -0.00024 0.00028 0.00004 2.01665 A8 1.96339 -0.00018 -0.00089 -0.00049 -0.00137 1.96202 A9 2.18224 0.00012 0.00086 -0.00045 0.00042 2.18266 A10 2.13690 0.00006 -0.00005 0.00094 0.00089 2.13780 A11 2.17101 -0.00014 -0.00121 -0.00069 -0.00190 2.16911 A12 2.03729 0.00006 0.00137 0.00027 0.00164 2.03893 A13 2.07481 0.00008 -0.00016 0.00043 0.00027 2.07508 A14 2.09182 -0.00008 0.00046 -0.00046 0.00000 2.09182 A15 2.09233 -0.00001 -0.00051 0.00015 -0.00036 2.09197 A16 2.09899 0.00010 0.00004 0.00034 0.00038 2.09937 A17 2.11395 0.00002 -0.00004 0.00011 0.00007 2.11402 A18 2.11746 0.00004 -0.00001 -0.00021 -0.00022 2.11724 A19 2.05095 -0.00006 -0.00002 0.00011 0.00009 2.05104 A20 2.08133 0.00001 -0.00034 0.00015 -0.00019 2.08114 A21 2.06976 0.00001 0.00022 0.00003 0.00025 2.07000 A22 2.13195 -0.00001 0.00011 -0.00017 -0.00006 2.13189 A23 2.09200 -0.00002 0.00036 -0.00020 0.00016 2.09216 A24 2.09291 -0.00002 -0.00003 -0.00017 -0.00021 2.09270 A25 2.09828 0.00004 -0.00033 0.00037 0.00004 2.09832 A26 2.11186 0.00000 -0.00030 -0.00005 -0.00034 2.11151 A27 2.05342 -0.00001 0.00052 -0.00002 0.00049 2.05391 A28 2.11787 0.00002 -0.00022 0.00008 -0.00015 2.11772 A29 2.04571 -0.00008 -0.00020 -0.00029 -0.00050 2.04522 A30 2.03683 -0.00008 -0.00057 0.00041 -0.00016 2.03667 A31 2.20024 0.00015 0.00074 -0.00009 0.00065 2.20089 A32 2.03064 -0.00023 0.00051 -0.00085 -0.00034 2.03030 A33 2.02931 0.00005 -0.00037 0.00061 0.00025 2.02956 A34 2.22308 0.00019 -0.00015 0.00026 0.00011 2.22319 D1 -3.10086 0.00000 0.00508 -0.00044 0.00465 -3.09621 D2 -1.01312 -0.00005 0.00520 -0.00075 0.00444 -1.00868 D3 1.09194 -0.00001 0.00545 -0.00072 0.00473 1.09667 D4 3.10061 -0.00004 -0.00075 -0.00362 -0.00437 3.09624 D5 -0.07909 -0.00008 -0.00232 -0.00356 -0.00588 -0.08496 D6 -0.47322 -0.00010 -0.01439 -0.00594 -0.02033 -0.49356 D7 2.65546 -0.00007 -0.01473 -0.00486 -0.01959 2.63587 D8 2.70533 -0.00006 -0.01289 -0.00598 -0.01886 2.68647 D9 -0.44917 -0.00003 -0.01323 -0.00489 -0.01812 -0.46729 D10 3.10225 0.00005 -0.00039 0.00197 0.00160 3.10385 D11 -0.02965 -0.00001 0.00082 -0.00050 0.00033 -0.02932 D12 -0.02618 0.00001 -0.00003 0.00086 0.00083 -0.02534 D13 3.12511 -0.00005 0.00118 -0.00161 -0.00044 3.12467 D14 -3.09544 -0.00003 0.00103 -0.00100 0.00004 -3.09540 D15 0.03730 -0.00002 0.00064 -0.00052 0.00013 0.03744 D16 0.03398 0.00001 0.00071 0.00002 0.00073 0.03471 D17 -3.11646 0.00001 0.00033 0.00049 0.00082 -3.11564 D18 -0.00254 -0.00003 -0.00042 -0.00161 -0.00203 -0.00457 D19 3.09437 -0.00002 -0.00257 -0.00122 -0.00379 3.09058 D20 3.12932 0.00003 -0.00164 0.00088 -0.00076 3.12856 D21 -0.05695 0.00004 -0.00379 0.00126 -0.00252 -0.05947 D22 -1.22084 0.00003 0.01031 0.00244 0.01275 -1.20809 D23 1.90290 0.00009 0.00988 0.00353 0.01341 1.91631 D24 1.93049 -0.00003 0.01152 -0.00005 0.01148 1.94196 D25 -1.22896 0.00003 0.01109 0.00105 0.01214 -1.21682 D26 0.02400 0.00003 0.00018 0.00143 0.00161 0.02561 D27 -3.13571 0.00004 -0.00088 0.00209 0.00121 -3.13450 D28 -3.07456 0.00002 0.00225 0.00107 0.00332 -3.07125 D29 0.04892 0.00003 0.00119 0.00173 0.00292 0.05184 D30 -0.47336 0.00006 -0.00670 -0.00108 -0.00777 -0.48114 D31 2.69691 -0.00003 -0.00575 -0.00181 -0.00756 2.68935 D32 2.62511 0.00006 -0.00877 -0.00070 -0.00948 2.61563 D33 -0.48781 -0.00003 -0.00782 -0.00144 -0.00926 -0.49707 D34 -0.01626 -0.00001 0.00050 -0.00053 -0.00003 -0.01629 D35 3.12403 -0.00004 0.00094 -0.00216 -0.00122 3.12280 D36 -3.13907 -0.00002 0.00161 -0.00122 0.00038 -3.13869 D37 0.00122 -0.00006 0.00204 -0.00285 -0.00081 0.00040 D38 -0.01277 -0.00001 -0.00096 -0.00018 -0.00114 -0.01390 D39 3.13800 -0.00001 -0.00057 -0.00067 -0.00123 3.13677 D40 3.13014 0.00003 -0.00140 0.00146 0.00006 3.13020 D41 -0.00228 0.00002 -0.00100 0.00097 -0.00003 -0.00231 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.045384 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-5.676426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031358 -0.181238 0.017248 2 8 0 0.168600 -0.420110 1.415645 3 6 0 1.275913 0.094718 1.930791 4 6 0 1.384120 -0.143508 3.409629 5 6 0 0.296544 -0.290920 4.259433 6 6 0 0.502662 -0.552526 5.604352 7 6 0 1.779163 -0.676105 6.120932 8 6 0 2.868293 -0.504870 5.281905 9 6 0 2.668319 -0.232718 3.939115 10 1 0 3.501906 -0.090292 3.263331 11 1 0 3.871585 -0.581886 5.678255 12 1 0 1.892709 -0.887146 7.175388 13 7 0 -0.626504 -0.651848 6.547503 14 8 0 -1.626911 -0.029160 6.278623 15 8 0 -0.451075 -1.327390 7.536543 16 7 0 -1.077433 -0.178684 3.723393 17 8 0 -1.422790 0.918403 3.363514 18 8 0 -1.718414 -1.199225 3.679090 19 8 0 2.131753 0.654400 1.304161 20 1 0 -0.992815 -0.625990 -0.217759 21 1 0 -0.040059 0.890029 -0.175503 22 1 0 0.767037 -0.649714 -0.555655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432676 0.000000 3 C 2.333829 1.325355 0.000000 4 C 3.676037 2.351588 1.501806 0.000000 5 C 4.256253 2.849594 2.555476 1.388063 0.000000 6 C 5.624835 4.204092 3.809448 2.400223 1.385543 7 C 6.385753 4.979876 4.290071 2.791215 2.410748 8 C 6.019081 4.716300 3.758344 2.416355 2.775810 9 C 4.761507 3.556910 2.465639 1.391935 2.394016 10 H 4.798884 3.825395 2.600949 2.123500 3.362561 11 H 6.887705 5.648726 4.608556 3.395044 3.857283 12 H 7.445758 6.030366 5.371247 3.872029 3.377280 13 N 6.574186 5.198256 5.048821 3.761286 2.493502 14 O 6.463261 5.198582 5.229281 4.160590 2.800951 15 O 7.617718 6.218725 6.035672 4.669147 3.517478 16 N 3.850947 2.633740 2.970928 2.481719 1.479104 17 O 3.787187 2.849268 3.164514 3.001420 2.285004 18 O 4.158310 3.048118 3.700923 3.288291 2.285141 19 O 2.652072 2.240752 1.199321 2.372469 3.604894 20 H 1.085095 2.014766 3.206682 4.363547 4.671184 21 H 1.088504 2.071655 2.607829 3.993701 4.601804 22 H 1.088633 2.072890 2.644910 4.044813 4.851306 6 7 8 9 10 6 C 0.000000 7 C 1.382599 0.000000 8 C 2.387981 1.385458 0.000000 9 C 2.750520 2.397397 1.384608 0.000000 10 H 3.832688 3.387757 2.155917 1.082514 0.000000 11 H 3.369861 2.140810 1.081489 2.143449 2.492024 12 H 2.124231 1.081346 2.164066 3.391653 4.304496 13 N 1.474590 2.443315 3.719805 4.223177 5.305177 14 O 2.294261 3.470554 4.628888 4.895277 5.949830 15 O 2.289846 2.720678 4.096113 4.885736 5.951202 16 N 2.484847 3.762414 4.254893 3.752348 4.603240 17 O 3.300356 4.516449 4.911143 4.288773 5.027935 18 O 3.009656 4.297591 4.908057 4.499464 5.352974 19 O 4.754182 5.009575 4.208188 2.831584 2.504043 20 H 6.011557 6.918480 6.720798 5.553212 5.710296 21 H 5.981825 6.738504 6.339365 5.052322 5.033103 22 H 6.166444 6.752919 6.205914 4.898135 4.730446 11 12 13 14 15 11 H 0.000000 12 H 2.500109 0.000000 13 N 4.581844 2.606921 0.000000 14 O 5.558723 3.732030 1.208657 0.000000 15 O 4.763864 2.411964 1.210508 2.156468 0.000000 16 N 5.336369 4.608680 2.898762 2.617916 4.031372 17 O 5.969865 5.364972 3.638344 3.072036 4.837560 18 O 5.968740 5.036040 3.117641 2.852191 4.062328 19 O 4.867044 6.074934 6.066870 6.272168 7.031435 20 H 7.643775 7.940597 6.775222 6.554484 7.804783 21 H 7.192633 7.805738 6.922436 6.709601 8.035019 22 H 6.964514 7.816172 7.238565 7.267973 8.211377 16 17 18 19 20 16 N 0.000000 17 O 1.205149 0.000000 18 O 1.205953 2.161326 0.000000 19 O 4.104338 4.116480 4.888763 0.000000 20 H 3.967357 3.923715 4.005062 3.703858 0.000000 21 H 4.173689 3.799656 4.694650 2.638502 1.791045 22 H 4.683396 4.755441 4.940901 2.649921 1.792153 21 22 21 H 0.000000 22 H 1.779530 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 3.807816 -0.988829 0.436284 2 8 0 2.439774 -0.565627 0.480114 3 6 0 2.185917 0.606905 -0.083170 4 6 0 0.724720 0.952451 -0.052794 5 6 0 -0.300056 0.016246 -0.044237 6 6 0 -1.618069 0.437082 0.029698 7 6 0 -1.936349 1.780653 0.101069 8 6 0 -0.918495 2.719980 0.067442 9 6 0 0.399907 2.305488 -0.017128 10 1 0 1.213391 3.018956 -0.049407 11 1 0 -1.156372 3.774316 0.104981 12 1 0 -2.978224 2.063203 0.164104 13 7 0 -2.733908 -0.525482 -0.023135 14 8 0 -2.543150 -1.559776 -0.618699 15 8 0 -3.767498 -0.189573 0.509958 16 7 0 0.020070 -1.426592 -0.103288 17 8 0 0.471265 -1.831777 -1.144745 18 8 0 -0.182953 -2.060263 0.902478 19 8 0 3.013781 1.347733 -0.535041 20 1 0 3.821145 -1.972862 0.893376 21 1 0 4.145844 -1.034753 -0.597384 22 1 0 4.428998 -0.289934 0.993778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9408548 0.4479414 0.3259615 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 1138.7577382387 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.81D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000267 -0.000097 Ang= -0.03 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) = -869.042480089 A.U. after 13 cycles NFock= 13 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 0.000047077 -0.000057476 -0.000005566 2 8 -0.000219013 -0.000040205 0.000001398 3 6 0.000308167 0.000099993 0.000101231 4 6 0.000138276 -0.000048505 -0.000052467 5 6 -0.000096747 0.000008703 -0.000026196 6 6 -0.000057746 0.000052652 -0.000016765 7 6 0.000067426 0.000075181 -0.000066245 8 6 -0.000042500 -0.000056534 0.000037830 9 6 -0.000139627 0.000011583 -0.000031331 10 1 0.000015531 -0.000016905 -0.000019022 11 1 -0.000006021 0.000039317 0.000034875 12 1 -0.000013195 -0.000044485 -0.000003920 13 7 0.000061367 0.000054194 -0.000052838 14 8 -0.000050334 -0.000001293 -0.000056290 15 8 -0.000013388 -0.000049360 0.000085116 16 7 -0.000106763 -0.000418022 0.000079457 17 8 0.000030111 0.000222532 -0.000095137 18 8 0.000125558 0.000188519 -0.000010725 19 8 -0.000076829 -0.000042352 0.000101594 20 1 0.000001998 -0.000014032 -0.000012381 21 1 -0.000003435 0.000022937 -0.000000826 22 1 0.000030087 0.000013557 0.000008206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418022 RMS 0.000095905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223673 RMS 0.000059385 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 11 12 13 14 15 16 17 18 DE= -5.13D-06 DEPred=-5.68D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 7.7290D-01 1.5256D-01 Trust test= 9.04D-01 RLast= 5.09D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00230 0.00447 0.01501 0.01660 0.02080 Eigenvalues --- 0.02098 0.02290 0.02706 0.02761 0.02809 Eigenvalues --- 0.02856 0.02862 0.02944 0.04767 0.06868 Eigenvalues --- 0.10412 0.10811 0.11213 0.12839 0.15539 Eigenvalues --- 0.15969 0.16002 0.16009 0.16043 0.16173 Eigenvalues --- 0.22062 0.23246 0.24156 0.24435 0.24895 Eigenvalues --- 0.24978 0.25028 0.25244 0.25330 0.26511 Eigenvalues --- 0.28657 0.31967 0.32030 0.32409 0.33210 Eigenvalues --- 0.33264 0.33771 0.34413 0.34558 0.37051 Eigenvalues --- 0.42887 0.46619 0.46949 0.50766 0.52233 Eigenvalues --- 0.54576 0.56403 0.57136 0.64770 0.68923 Eigenvalues --- 0.93810 0.94557 0.94962 0.95266 0.96353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.28787234D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27695 -0.32812 0.00882 -0.01688 0.05923 Iteration 1 RMS(Cart)= 0.00220632 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70736 -0.00001 0.00004 -0.00004 0.00000 2.70737 R2 2.05053 0.00002 0.00002 0.00003 0.00005 2.05059 R3 2.05697 0.00003 0.00003 0.00008 0.00011 2.05708 R4 2.05722 0.00000 0.00002 -0.00003 -0.00001 2.05721 R5 2.50456 0.00020 0.00025 0.00023 0.00048 2.50504 R6 2.83800 -0.00020 -0.00019 -0.00020 -0.00039 2.83761 R7 2.26639 -0.00013 -0.00005 -0.00014 -0.00020 2.26619 R8 2.62306 -0.00004 -0.00005 0.00005 0.00000 2.62306 R9 2.63038 -0.00014 -0.00018 -0.00013 -0.00031 2.63007 R10 2.61830 -0.00005 -0.00003 0.00006 0.00003 2.61833 R11 2.79510 -0.00005 -0.00005 -0.00006 -0.00010 2.79500 R12 2.61273 0.00003 -0.00005 0.00014 0.00009 2.61282 R13 2.78657 -0.00003 -0.00016 0.00010 -0.00006 2.78652 R14 2.61814 -0.00007 -0.00010 -0.00003 -0.00013 2.61800 R15 2.04345 0.00000 0.00004 -0.00005 -0.00001 2.04343 R16 2.61653 -0.00001 -0.00005 0.00003 -0.00001 2.61652 R17 2.04372 0.00001 0.00003 -0.00001 0.00002 2.04374 R18 2.04565 0.00003 0.00005 0.00003 0.00008 2.04574 R19 2.28403 0.00004 0.00006 -0.00001 0.00005 2.28408 R20 2.28753 0.00010 0.00007 0.00006 0.00013 2.28766 R21 2.27740 0.00022 0.00009 0.00019 0.00028 2.27769 R22 2.27892 -0.00022 -0.00012 -0.00020 -0.00032 2.27860 A1 1.84079 0.00001 -0.00010 0.00016 0.00006 1.84085 A2 1.91564 -0.00001 -0.00003 -0.00007 -0.00011 1.91553 A3 1.91724 0.00000 0.00009 -0.00013 -0.00004 1.91720 A4 1.93687 -0.00001 -0.00002 -0.00003 -0.00005 1.93682 A5 1.93850 0.00001 0.00004 0.00010 0.00014 1.93863 A6 1.91367 0.00000 0.00002 -0.00003 -0.00001 1.91366 A7 2.01665 -0.00003 0.00013 -0.00040 -0.00027 2.01638 A8 1.96202 -0.00009 -0.00015 -0.00016 -0.00031 1.96171 A9 2.18266 0.00008 0.00012 0.00002 0.00014 2.18280 A10 2.13780 0.00001 0.00003 0.00014 0.00017 2.13797 A11 2.16911 -0.00012 -0.00009 -0.00041 -0.00050 2.16861 A12 2.03893 0.00004 -0.00007 0.00020 0.00013 2.03906 A13 2.07508 0.00008 0.00016 0.00022 0.00038 2.07546 A14 2.09182 -0.00004 -0.00015 -0.00009 -0.00024 2.09157 A15 2.09197 -0.00006 -0.00009 -0.00033 -0.00043 2.09154 A16 2.09937 0.00010 0.00025 0.00042 0.00067 2.10004 A17 2.11402 -0.00003 0.00001 -0.00015 -0.00014 2.11388 A18 2.11724 0.00000 0.00008 0.00011 0.00020 2.11743 A19 2.05104 0.00003 -0.00009 0.00005 -0.00004 2.05100 A20 2.08114 0.00003 0.00007 0.00018 0.00025 2.08139 A21 2.07000 -0.00001 -0.00006 -0.00005 -0.00011 2.06989 A22 2.13189 -0.00002 -0.00002 -0.00012 -0.00013 2.13176 A23 2.09216 -0.00002 -0.00007 -0.00007 -0.00014 2.09202 A24 2.09270 0.00000 -0.00003 -0.00001 -0.00003 2.09267 A25 2.09832 0.00002 0.00010 0.00008 0.00017 2.09849 A26 2.11151 -0.00002 -0.00003 -0.00008 -0.00010 2.11141 A27 2.05391 0.00000 -0.00004 0.00003 -0.00001 2.05390 A28 2.11772 0.00002 0.00007 0.00005 0.00012 2.11784 A29 2.04522 -0.00004 -0.00002 0.00000 -0.00002 2.04520 A30 2.03667 0.00003 -0.00007 0.00030 0.00023 2.03690 A31 2.20089 0.00001 0.00009 -0.00029 -0.00020 2.20070 A32 2.03030 -0.00012 -0.00028 -0.00026 -0.00054 2.02975 A33 2.02956 0.00006 0.00007 0.00031 0.00039 2.02994 A34 2.22319 0.00007 0.00020 -0.00006 0.00015 2.22333 D1 -3.09621 -0.00002 -0.00009 -0.00182 -0.00191 -3.09813 D2 -1.00868 -0.00003 -0.00019 -0.00180 -0.00199 -1.01067 D3 1.09667 -0.00004 -0.00012 -0.00197 -0.00209 1.09458 D4 3.09624 -0.00002 -0.00087 0.00026 -0.00061 3.09562 D5 -0.08496 0.00001 -0.00092 0.00049 -0.00043 -0.08539 D6 -0.49356 0.00000 -0.00182 -0.00107 -0.00289 -0.49645 D7 2.63587 0.00002 -0.00121 -0.00076 -0.00196 2.63391 D8 2.68647 -0.00003 -0.00178 -0.00129 -0.00306 2.68341 D9 -0.46729 0.00000 -0.00117 -0.00097 -0.00214 -0.46943 D10 3.10385 0.00003 0.00085 0.00030 0.00115 3.10500 D11 -0.02932 0.00001 0.00021 -0.00006 0.00015 -0.02917 D12 -0.02534 0.00000 0.00022 -0.00002 0.00021 -0.02514 D13 3.12467 -0.00002 -0.00041 -0.00038 -0.00079 3.12388 D14 -3.09540 -0.00003 -0.00051 -0.00044 -0.00095 -3.09635 D15 0.03744 -0.00002 -0.00041 -0.00037 -0.00078 0.03666 D16 0.03471 0.00000 0.00007 -0.00015 -0.00008 0.03463 D17 -3.11564 0.00000 0.00016 -0.00007 0.00009 -3.11555 D18 -0.00457 0.00000 -0.00044 0.00017 -0.00027 -0.00484 D19 3.09058 0.00001 -0.00013 0.00027 0.00014 3.09072 D20 3.12856 0.00002 0.00020 0.00054 0.00074 3.12930 D21 -0.05947 0.00003 0.00051 0.00064 0.00114 -0.05833 D22 -1.20809 0.00006 -0.00050 0.00063 0.00013 -1.20796 D23 1.91631 0.00000 -0.00042 0.00007 -0.00035 1.91596 D24 1.94196 0.00004 -0.00113 0.00026 -0.00087 1.94109 D25 -1.21682 -0.00002 -0.00105 -0.00030 -0.00135 -1.21818 D26 0.02561 0.00000 0.00035 -0.00016 0.00019 0.02580 D27 -3.13450 0.00002 0.00048 0.00045 0.00092 -3.13357 D28 -3.07125 -0.00001 0.00005 -0.00026 -0.00021 -3.07146 D29 0.05184 0.00001 0.00018 0.00035 0.00053 0.05236 D30 -0.48114 0.00004 0.00139 0.00205 0.00345 -0.47769 D31 2.68935 -0.00001 0.00118 0.00175 0.00294 2.69228 D32 2.61563 0.00005 0.00169 0.00214 0.00384 2.61947 D33 -0.49707 0.00000 0.00148 0.00184 0.00332 -0.49375 D34 -0.01629 0.00000 -0.00006 0.00000 -0.00006 -0.01635 D35 3.12280 -0.00001 -0.00045 -0.00030 -0.00074 3.12206 D36 -3.13869 -0.00002 -0.00019 -0.00064 -0.00082 -3.13951 D37 0.00040 -0.00004 -0.00058 -0.00093 -0.00151 -0.00110 D38 -0.01390 0.00000 -0.00015 0.00016 0.00001 -0.01389 D39 3.13677 0.00000 -0.00025 0.00008 -0.00017 3.13660 D40 3.13020 0.00002 0.00024 0.00045 0.00070 3.13090 D41 -0.00231 0.00001 0.00014 0.00038 0.00052 -0.00179 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008799 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-7.148308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031558 -0.181825 0.017827 2 8 0 0.169209 -0.422046 1.415878 3 6 0 1.275756 0.094852 1.931252 4 6 0 1.384313 -0.144289 3.409706 5 6 0 0.296509 -0.291221 4.259298 6 6 0 0.502592 -0.552439 5.604315 7 6 0 1.779189 -0.676327 6.120711 8 6 0 2.868389 -0.505646 5.281777 9 6 0 2.668422 -0.233738 3.938944 10 1 0 3.501965 -0.091540 3.262991 11 1 0 3.871620 -0.582281 5.678388 12 1 0 1.892724 -0.887901 7.175055 13 7 0 -0.626393 -0.651521 6.547663 14 8 0 -1.628177 -0.031829 6.276875 15 8 0 -0.449968 -1.324208 7.538555 16 7 0 -1.077022 -0.177524 3.722575 17 8 0 -1.420620 0.920384 3.363012 18 8 0 -1.719018 -1.197163 3.676923 19 8 0 2.130245 0.656845 1.305047 20 1 0 -0.991162 -0.630163 -0.218070 21 1 0 -0.044715 0.889773 -0.173143 22 1 0 0.768946 -0.645970 -0.555646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432676 0.000000 3 C 2.333841 1.325609 0.000000 4 C 3.675723 2.351377 1.501598 0.000000 5 C 4.255545 2.849272 2.554951 1.388061 0.000000 6 C 5.624190 4.203706 3.808958 2.400068 1.385560 7 C 6.385024 4.979171 4.289491 2.790796 2.410707 8 C 6.018614 4.715690 3.758070 2.416135 2.775969 9 C 4.761065 3.556316 2.465424 1.391772 2.394138 10 H 4.798440 3.824699 2.600822 2.123384 3.362655 11 H 6.887460 5.648230 4.608475 3.394915 3.857453 12 H 7.444952 6.029563 5.370654 3.871601 3.377213 13 N 6.573675 5.198159 5.048415 3.761250 2.493628 14 O 6.461220 5.197322 5.228128 4.160337 2.800414 15 O 7.618494 6.219682 6.036034 4.669496 3.518213 16 N 3.849438 2.633198 2.969611 2.481363 1.479049 17 O 3.786108 2.849737 3.162576 3.000560 2.284699 18 O 4.155408 3.046068 3.699371 3.287950 2.285223 19 O 2.652111 2.240971 1.199216 2.372301 3.604027 20 H 1.085124 2.014835 3.206891 4.363452 4.671167 21 H 1.088560 2.071623 2.608452 3.993521 4.599751 22 H 1.088628 2.072857 2.643924 4.044054 4.851054 6 7 8 9 10 6 C 0.000000 7 C 1.382647 0.000000 8 C 2.388140 1.385388 0.000000 9 C 2.750608 2.397233 1.384601 0.000000 10 H 3.832814 3.387699 2.156015 1.082556 0.000000 11 H 3.369974 2.140738 1.081502 2.143556 2.492312 12 H 2.124200 1.081339 2.163918 3.391467 4.304427 13 N 1.474561 2.443302 3.719845 4.223240 5.305280 14 O 2.294243 3.471298 4.629669 4.895656 5.950246 15 O 2.290040 2.720141 4.095679 4.885763 5.951277 16 N 2.485294 3.762685 4.255001 3.752109 4.602796 17 O 3.300211 4.515880 4.910277 4.287652 5.026514 18 O 3.010990 4.298933 4.908977 4.499608 5.352795 19 O 4.753453 5.009112 4.208398 2.831993 2.505042 20 H 6.011448 6.917884 6.720115 5.552519 5.709298 21 H 5.979844 6.737351 6.339520 5.052984 5.034772 22 H 6.166426 6.752426 6.205066 4.896864 4.728506 11 12 13 14 15 11 H 0.000000 12 H 2.499888 0.000000 13 N 4.581763 2.606808 0.000000 14 O 5.559582 3.733140 1.208684 0.000000 15 O 4.763065 2.410539 1.210579 2.156446 0.000000 16 N 5.336486 4.609082 2.899804 2.617144 4.033582 17 O 5.968816 5.364682 3.639188 3.072521 4.838959 18 O 5.969855 5.037584 3.119728 2.850615 4.066797 19 O 4.867641 6.074507 6.065962 6.270492 7.031265 20 H 7.643111 7.939869 6.775593 6.553480 7.806397 21 H 7.193402 7.804473 6.919767 6.705180 8.033445 22 H 6.963750 7.815698 7.239061 7.266822 8.213516 16 17 18 19 20 16 N 0.000000 17 O 1.205299 0.000000 18 O 1.205782 2.161385 0.000000 19 O 4.102093 4.112580 4.886713 0.000000 20 H 3.967485 3.925911 4.002778 3.703978 0.000000 21 H 4.169101 3.794528 4.688454 2.640029 1.791085 22 H 4.682971 4.754318 4.940488 2.648139 1.792257 21 22 21 H 0.000000 22 H 1.779567 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 3.807355 -0.987624 0.436961 2 8 0 2.439450 -0.564126 0.482192 3 6 0 2.185119 0.607510 -0.083338 4 6 0 0.724109 0.952858 -0.051981 5 6 0 -0.300112 0.016046 -0.043692 6 6 0 -1.618311 0.436426 0.029846 7 6 0 -1.936890 1.779968 0.101375 8 6 0 -0.919511 2.719720 0.068106 9 6 0 0.399035 2.305661 -0.016220 10 1 0 1.212404 3.019331 -0.048388 11 1 0 -1.157954 3.773960 0.105091 12 1 0 -2.978822 2.062150 0.164961 13 7 0 -2.733957 -0.526312 -0.023062 14 8 0 -2.541655 -1.562273 -0.615279 15 8 0 -3.768885 -0.189414 0.506961 16 7 0 0.021442 -1.426370 -0.103898 17 8 0 0.472812 -1.829769 -1.146146 18 8 0 -0.180038 -2.061191 0.901247 19 8 0 3.012407 1.347272 -0.537723 20 1 0 3.821697 -1.969879 0.897898 21 1 0 4.142949 -1.037695 -0.597366 22 1 0 4.429831 -0.286476 0.990156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9409508 0.4480076 0.3260030 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 1138.8063062676 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.79D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000002 -0.000196 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042481689 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.000029507 -0.000037307 -0.000001424 2 8 -0.000055951 0.000041099 0.000003632 3 6 0.000069068 -0.000008726 0.000053618 4 6 0.000056324 -0.000030708 -0.000057874 5 6 -0.000041611 0.000017554 0.000051387 6 6 -0.000030269 0.000011291 -0.000013240 7 6 0.000047343 0.000015851 -0.000022943 8 6 -0.000025429 -0.000019551 0.000045805 9 6 -0.000036208 0.000017838 -0.000020870 10 1 0.000002251 -0.000011994 0.000008889 11 1 -0.000011349 0.000003831 0.000016000 12 1 -0.000021678 0.000000943 0.000008892 13 7 -0.000051478 0.000005075 -0.000020406 14 8 0.000007411 0.000012052 -0.000021848 15 8 0.000010583 0.000003833 0.000001961 16 7 -0.000048747 -0.000195718 0.000038690 17 8 0.000011469 0.000097821 -0.000053597 18 8 0.000048130 0.000084554 -0.000013595 19 8 -0.000001668 -0.000005216 0.000014279 20 1 0.000021034 -0.000008670 -0.000011435 21 1 -0.000001669 -0.000004449 -0.000004753 22 1 0.000022938 0.000010598 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195718 RMS 0.000040347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096948 RMS 0.000021248 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 11 12 13 14 15 16 17 18 19 DE= -1.60D-06 DEPred=-7.15D-07 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 7.7290D-01 3.0242D-02 Trust test= 2.24D+00 RLast= 1.01D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00224 0.00468 0.01049 0.01588 0.02062 Eigenvalues --- 0.02230 0.02296 0.02741 0.02786 0.02814 Eigenvalues --- 0.02856 0.02863 0.02987 0.04653 0.06874 Eigenvalues --- 0.10416 0.10789 0.11383 0.12948 0.15544 Eigenvalues --- 0.15978 0.16008 0.16030 0.16073 0.16186 Eigenvalues --- 0.21952 0.23182 0.23721 0.24142 0.24841 Eigenvalues --- 0.24989 0.25050 0.25445 0.25587 0.26514 Eigenvalues --- 0.28829 0.31964 0.32030 0.32407 0.33210 Eigenvalues --- 0.33267 0.33768 0.34419 0.34718 0.36881 Eigenvalues --- 0.42616 0.45555 0.46936 0.50822 0.52025 Eigenvalues --- 0.54348 0.56113 0.57126 0.63145 0.68329 Eigenvalues --- 0.90411 0.93846 0.95057 0.95543 0.96348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.79375698D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39996 -0.36940 -0.01916 -0.01503 0.00363 Iteration 1 RMS(Cart)= 0.00163123 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70737 0.00000 0.00001 0.00000 0.00001 2.70737 R2 2.05059 0.00000 0.00003 -0.00002 0.00001 2.05059 R3 2.05708 0.00000 0.00005 -0.00002 0.00003 2.05711 R4 2.05721 0.00000 0.00000 -0.00001 0.00000 2.05720 R5 2.50504 0.00004 0.00024 0.00003 0.00027 2.50531 R6 2.83761 -0.00006 -0.00021 -0.00007 -0.00027 2.83734 R7 2.26619 -0.00001 -0.00009 0.00001 -0.00008 2.26611 R8 2.62306 0.00002 -0.00002 0.00010 0.00008 2.62313 R9 2.63007 -0.00003 -0.00014 -0.00003 -0.00017 2.62990 R10 2.61833 -0.00004 0.00000 -0.00008 -0.00008 2.61825 R11 2.79500 -0.00001 -0.00006 -0.00001 -0.00007 2.79493 R12 2.61282 0.00002 0.00001 0.00004 0.00005 2.61288 R13 2.78652 -0.00002 -0.00005 -0.00006 -0.00011 2.78641 R14 2.61800 -0.00003 -0.00005 -0.00006 -0.00011 2.61790 R15 2.04343 0.00000 0.00000 0.00001 0.00001 2.04344 R16 2.61652 0.00002 -0.00001 0.00005 0.00004 2.61655 R17 2.04374 0.00000 0.00002 -0.00001 0.00000 2.04374 R18 2.04574 0.00000 0.00004 -0.00001 0.00002 2.04576 R19 2.28408 -0.00001 0.00003 -0.00002 0.00001 2.28409 R20 2.28766 0.00001 0.00005 -0.00001 0.00005 2.28771 R21 2.27769 0.00010 0.00012 0.00010 0.00021 2.27790 R22 2.27860 -0.00009 -0.00012 -0.00008 -0.00021 2.27839 A1 1.84085 0.00000 0.00002 0.00003 0.00005 1.84090 A2 1.91553 0.00000 -0.00005 0.00001 -0.00003 1.91550 A3 1.91720 0.00001 -0.00001 0.00008 0.00007 1.91727 A4 1.93682 -0.00001 -0.00002 -0.00008 -0.00010 1.93671 A5 1.93863 0.00000 0.00006 0.00000 0.00006 1.93869 A6 1.91366 0.00000 0.00000 -0.00003 -0.00004 1.91362 A7 2.01638 0.00000 -0.00011 0.00004 -0.00007 2.01631 A8 1.96171 -0.00001 -0.00017 0.00009 -0.00008 1.96163 A9 2.18280 0.00001 0.00005 -0.00005 0.00001 2.18281 A10 2.13797 0.00000 0.00012 -0.00004 0.00008 2.13805 A11 2.16861 -0.00002 -0.00028 0.00007 -0.00021 2.16841 A12 2.03906 0.00002 0.00012 -0.00004 0.00008 2.03914 A13 2.07546 0.00001 0.00016 -0.00003 0.00013 2.07559 A14 2.09157 0.00000 -0.00010 0.00000 -0.00010 2.09147 A15 2.09154 -0.00003 -0.00015 -0.00002 -0.00017 2.09138 A16 2.10004 0.00004 0.00026 0.00002 0.00027 2.10031 A17 2.11388 0.00000 -0.00005 0.00002 -0.00003 2.11385 A18 2.11743 -0.00001 0.00006 -0.00006 0.00000 2.11744 A19 2.05100 0.00001 -0.00001 0.00004 0.00003 2.05103 A20 2.08139 0.00001 0.00009 0.00000 0.00009 2.08149 A21 2.06989 -0.00001 -0.00002 -0.00006 -0.00008 2.06981 A22 2.13176 0.00000 -0.00006 0.00006 -0.00001 2.13175 A23 2.09202 0.00000 -0.00005 -0.00001 -0.00006 2.09196 A24 2.09267 0.00000 -0.00002 -0.00001 -0.00003 2.09264 A25 2.09849 0.00000 0.00007 0.00001 0.00008 2.09858 A26 2.11141 0.00000 -0.00005 0.00002 -0.00004 2.11138 A27 2.05390 0.00000 0.00001 0.00001 0.00002 2.05392 A28 2.11784 0.00000 0.00004 -0.00002 0.00002 2.11785 A29 2.04520 -0.00001 -0.00003 -0.00005 -0.00008 2.04512 A30 2.03690 -0.00002 0.00009 -0.00015 -0.00006 2.03684 A31 2.20070 0.00003 -0.00005 0.00019 0.00013 2.20083 A32 2.02975 -0.00005 -0.00023 -0.00015 -0.00038 2.02937 A33 2.02994 0.00003 0.00017 0.00011 0.00028 2.03022 A34 2.22333 0.00002 0.00006 0.00004 0.00010 2.22343 D1 -3.09813 -0.00002 -0.00071 -0.00218 -0.00289 -3.10101 D2 -1.01067 -0.00003 -0.00074 -0.00225 -0.00300 -1.01367 D3 1.09458 -0.00003 -0.00079 -0.00224 -0.00302 1.09156 D4 3.09562 0.00000 -0.00029 0.00041 0.00012 3.09574 D5 -0.08539 0.00001 -0.00034 0.00041 0.00007 -0.08532 D6 -0.49645 0.00000 -0.00152 -0.00028 -0.00179 -0.49824 D7 2.63391 0.00001 -0.00125 0.00007 -0.00118 2.63273 D8 2.68341 -0.00001 -0.00147 -0.00028 -0.00175 2.68166 D9 -0.46943 0.00000 -0.00120 0.00007 -0.00113 -0.47056 D10 3.10500 0.00001 0.00035 0.00034 0.00069 3.10569 D11 -0.02917 0.00001 -0.00008 0.00030 0.00023 -0.02895 D12 -0.02514 0.00000 0.00008 -0.00001 0.00006 -0.02507 D13 3.12388 0.00000 -0.00035 -0.00005 -0.00040 3.12348 D14 -3.09635 -0.00001 -0.00026 -0.00027 -0.00053 -3.09688 D15 0.03666 -0.00001 -0.00020 -0.00036 -0.00056 0.03610 D16 0.03463 0.00000 -0.00001 0.00006 0.00005 0.03468 D17 -3.11555 0.00000 0.00005 -0.00003 0.00002 -3.11553 D18 -0.00484 0.00000 -0.00015 0.00002 -0.00014 -0.00497 D19 3.09072 0.00000 -0.00004 -0.00015 -0.00019 3.09053 D20 3.12930 0.00000 0.00027 0.00006 0.00033 3.12963 D21 -0.05833 0.00000 0.00039 -0.00011 0.00028 -0.05805 D22 -1.20796 0.00003 0.00058 0.00054 0.00112 -1.20684 D23 1.91596 -0.00001 0.00044 0.00033 0.00077 1.91673 D24 1.94109 0.00002 0.00015 0.00050 0.00065 1.94174 D25 -1.21818 -0.00001 0.00001 0.00029 0.00030 -1.21788 D26 0.02580 0.00000 0.00016 -0.00007 0.00009 0.02589 D27 -3.13357 0.00000 0.00045 -0.00013 0.00032 -3.13325 D28 -3.07146 0.00000 0.00004 0.00010 0.00014 -3.07131 D29 0.05236 0.00000 0.00034 0.00003 0.00037 0.05273 D30 -0.47769 0.00000 0.00077 -0.00051 0.00026 -0.47743 D31 2.69228 0.00001 0.00056 -0.00027 0.00029 2.69258 D32 2.61947 0.00000 0.00088 -0.00067 0.00021 2.61968 D33 -0.49375 0.00001 0.00067 -0.00043 0.00024 -0.49351 D34 -0.01635 0.00000 -0.00009 0.00011 0.00002 -0.01633 D35 3.12206 0.00000 -0.00039 0.00000 -0.00039 3.12167 D36 -3.13951 0.00000 -0.00039 0.00018 -0.00022 -3.13972 D37 -0.00110 0.00000 -0.00070 0.00007 -0.00063 -0.00173 D38 -0.01389 0.00000 0.00001 -0.00010 -0.00009 -0.01398 D39 3.13660 0.00000 -0.00005 -0.00002 -0.00006 3.13654 D40 3.13090 0.00000 0.00032 0.00001 0.00032 3.13122 D41 -0.00179 0.00000 0.00026 0.00010 0.00035 -0.00144 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007971 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-2.518064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031480 -0.182243 0.017933 2 8 0 0.169478 -0.422901 1.415886 3 6 0 1.275515 0.095153 1.931558 4 6 0 1.384300 -0.144695 3.409734 5 6 0 0.296418 -0.291406 4.259333 6 6 0 0.502558 -0.552527 5.604316 7 6 0 1.779215 -0.676680 6.120575 8 6 0 2.868388 -0.506278 5.281642 9 6 0 2.668367 -0.234323 3.938807 10 1 0 3.501884 -0.092262 3.262771 11 1 0 3.871600 -0.582784 5.678328 12 1 0 1.892736 -0.888474 7.174882 13 7 0 -0.626312 -0.651156 6.547760 14 8 0 -1.628002 -0.031377 6.276790 15 8 0 -0.449809 -1.323557 7.538862 16 7 0 -1.076949 -0.176934 3.722460 17 8 0 -1.419199 0.921265 3.362123 18 8 0 -1.719889 -1.195862 3.677071 19 8 0 2.129272 0.658498 1.305653 20 1 0 -0.989148 -0.634198 -0.218947 21 1 0 -0.048933 0.889487 -0.172046 22 1 0 0.771236 -0.642525 -0.555559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432680 0.000000 3 C 2.333912 1.325751 0.000000 4 C 3.675617 2.351302 1.501455 0.000000 5 C 4.255456 2.849315 2.554720 1.388103 0.000000 6 C 5.624054 4.203652 3.808688 2.399997 1.385517 7 C 6.384773 4.978931 4.289208 2.790631 2.410673 8 C 6.018377 4.715414 3.757928 2.416050 2.776025 9 C 4.760792 3.556000 2.465287 1.391682 2.394188 10 H 4.798097 3.824295 2.600764 2.123325 3.362708 11 H 6.887274 5.647980 4.608421 3.394864 3.857509 12 H 7.444681 6.029295 5.370375 3.871440 3.377150 13 N 6.573609 5.198221 5.048093 3.761152 2.493541 14 O 6.461032 5.197366 5.227568 4.160146 2.800204 15 O 7.618528 6.219770 6.035838 4.669408 3.518168 16 N 3.849227 2.633317 2.969081 2.481246 1.479011 17 O 3.785115 2.849300 3.160768 2.999690 2.284491 18 O 4.155411 3.046331 3.699456 3.288223 2.285293 19 O 2.652154 2.241064 1.199173 2.372185 3.603595 20 H 1.085128 2.014880 3.207074 4.363508 4.671743 21 H 1.088578 2.071616 2.609651 3.994100 4.599010 22 H 1.088625 2.072907 2.642767 4.043171 4.850971 6 7 8 9 10 6 C 0.000000 7 C 1.382676 0.000000 8 C 2.388181 1.385331 0.000000 9 C 2.750619 2.397162 1.384621 0.000000 10 H 3.832837 3.387651 2.156054 1.082569 0.000000 11 H 3.369991 2.140671 1.081503 2.143625 2.492433 12 H 2.124178 1.081344 2.163868 3.391415 4.304407 13 N 1.474504 2.443297 3.719808 4.223186 5.305235 14 O 2.294146 3.471304 4.629619 4.895523 5.950105 15 O 2.289969 2.720026 4.095537 4.885679 5.951212 16 N 2.485416 3.762762 4.255020 3.751998 4.602629 17 O 3.300400 4.515788 4.909769 4.286741 5.025352 18 O 3.011216 4.299301 4.909425 4.499984 5.353176 19 O 4.753029 5.008863 4.208501 2.832181 2.505596 20 H 6.011843 6.917744 6.719630 5.551958 5.708364 21 H 5.979122 6.737364 6.340475 5.054283 5.036874 22 H 6.166388 6.751885 6.203992 4.895412 4.726401 11 12 13 14 15 11 H 0.000000 12 H 2.499804 0.000000 13 N 4.581681 2.606761 0.000000 14 O 5.559481 3.733200 1.208691 0.000000 15 O 4.762868 2.410248 1.210603 2.156547 0.000000 16 N 5.336504 4.609179 2.900048 2.617146 4.033978 17 O 5.968209 5.364811 3.639981 3.073502 4.839845 18 O 5.970397 5.037879 3.119850 2.850089 4.067289 19 O 4.867933 6.074283 6.065321 6.269389 7.030868 20 H 7.642472 7.939686 6.776449 6.554856 7.807030 21 H 7.194792 7.804394 6.918290 6.702905 8.032208 22 H 6.962555 7.815239 7.239499 7.267106 8.214281 16 17 18 19 20 16 N 0.000000 17 O 1.205412 0.000000 18 O 1.205672 2.161442 0.000000 19 O 4.101067 4.109715 4.886544 0.000000 20 H 3.968814 3.927909 4.003550 3.704053 0.000000 21 H 4.166682 3.790644 4.685774 2.642258 1.791039 22 H 4.683375 4.753069 4.942372 2.645946 1.792296 21 22 21 H 0.000000 22 H 1.779556 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 3.807321 -0.986931 0.437721 2 8 0 2.439422 -0.563440 0.483330 3 6 0 2.184719 0.607605 -0.083587 4 6 0 0.723869 0.952939 -0.051544 5 6 0 -0.300210 0.015909 -0.043326 6 6 0 -1.618411 0.436168 0.030052 7 6 0 -1.937070 1.779717 0.101644 8 6 0 -0.919867 2.719580 0.068498 9 6 0 0.398738 2.305637 -0.015805 10 1 0 1.212064 3.019377 -0.047942 11 1 0 -1.158514 3.773786 0.105173 12 1 0 -2.979039 2.061745 0.165406 13 7 0 -2.733934 -0.526607 -0.023160 14 8 0 -2.541283 -1.562575 -0.615267 15 8 0 -3.769063 -0.189658 0.506495 16 7 0 0.021827 -1.426339 -0.104039 17 8 0 0.474267 -1.828639 -1.146378 18 8 0 -0.179873 -2.061918 0.900452 19 8 0 3.011686 1.346725 -0.539483 20 1 0 3.822558 -1.967333 0.902568 21 1 0 4.141289 -1.041207 -0.596939 22 1 0 4.430615 -0.283450 0.987016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410238 0.4480208 0.3260342 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 1138.8297785330 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.79D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000016 -0.000071 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042482233 A.U. after 11 cycles NFock= 11 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 0.000026341 -0.000028051 0.000002670 2 8 0.000027473 0.000060803 0.000013603 3 6 -0.000048439 -0.000061926 -0.000025434 4 6 -0.000008907 -0.000011394 -0.000018449 5 6 0.000009208 0.000016014 0.000048351 6 6 -0.000011163 -0.000004311 -0.000024553 7 6 0.000018496 -0.000012991 0.000013169 8 6 -0.000012379 0.000005568 0.000035636 9 6 0.000016776 0.000003653 -0.000006761 10 1 -0.000001755 -0.000004856 0.000018739 11 1 -0.000009578 -0.000013526 0.000005937 12 1 -0.000019843 0.000018995 0.000008583 13 7 -0.000034543 -0.000001896 -0.000007835 14 8 0.000006560 -0.000006114 0.000013614 15 8 -0.000032221 0.000027982 -0.000018228 16 7 0.000017307 0.000005189 -0.000015760 17 8 -0.000010458 -0.000005505 -0.000010904 18 8 -0.000010705 0.000007114 -0.000009711 19 8 0.000027988 0.000012691 -0.000016794 20 1 0.000023327 -0.000009176 -0.000007932 21 1 0.000004934 -0.000005686 -0.000002071 22 1 0.000021580 0.000007425 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061926 RMS 0.000020674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055547 RMS 0.000011963 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 11 12 13 14 15 16 17 18 19 20 DE= -5.44D-07 DEPred=-2.52D-07 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.44D-03 DXMaxT set to 4.60D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 0 Eigenvalues --- 0.00207 0.00438 0.00561 0.01576 0.02074 Eigenvalues --- 0.02236 0.02337 0.02763 0.02804 0.02853 Eigenvalues --- 0.02861 0.02971 0.03090 0.04733 0.06901 Eigenvalues --- 0.10423 0.10788 0.11464 0.13004 0.15547 Eigenvalues --- 0.15997 0.16022 0.16036 0.16083 0.16208 Eigenvalues --- 0.22107 0.23227 0.24133 0.24649 0.24810 Eigenvalues --- 0.25039 0.25153 0.25458 0.25985 0.26752 Eigenvalues --- 0.29228 0.31965 0.32031 0.32404 0.33211 Eigenvalues --- 0.33270 0.33758 0.34418 0.35194 0.37039 Eigenvalues --- 0.42890 0.46093 0.48461 0.51871 0.52794 Eigenvalues --- 0.54605 0.56240 0.57271 0.64055 0.70739 Eigenvalues --- 0.92837 0.93882 0.95087 0.96132 0.97292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.43683589D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52434 -0.52275 -0.01949 0.01944 -0.00154 Iteration 1 RMS(Cart)= 0.00160264 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70737 -0.00001 0.00000 -0.00004 -0.00004 2.70733 R2 2.05059 0.00000 0.00000 -0.00001 0.00000 2.05059 R3 2.05711 0.00000 0.00002 0.00001 0.00003 2.05714 R4 2.05720 0.00000 0.00000 -0.00001 -0.00002 2.05719 R5 2.50531 -0.00006 0.00013 -0.00007 0.00006 2.50536 R6 2.83734 0.00002 -0.00013 0.00000 -0.00013 2.83721 R7 2.26611 0.00003 -0.00004 0.00003 -0.00002 2.26609 R8 2.62313 0.00002 0.00005 0.00000 0.00005 2.62318 R9 2.62990 0.00002 -0.00008 0.00001 -0.00008 2.62982 R10 2.61825 -0.00001 -0.00004 -0.00004 -0.00008 2.61817 R11 2.79493 0.00001 -0.00003 0.00000 -0.00003 2.79489 R12 2.61288 0.00002 0.00003 0.00003 0.00006 2.61294 R13 2.78641 0.00002 -0.00005 0.00005 0.00000 2.78641 R14 2.61790 0.00000 -0.00006 -0.00001 -0.00007 2.61783 R15 2.04344 0.00000 0.00000 0.00000 0.00001 2.04345 R16 2.61655 0.00002 0.00002 0.00005 0.00006 2.61662 R17 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R18 2.04576 -0.00001 0.00001 -0.00001 0.00000 2.04576 R19 2.28409 -0.00003 0.00000 -0.00002 -0.00002 2.28408 R20 2.28771 -0.00003 0.00002 -0.00002 0.00000 2.28771 R21 2.27790 0.00000 0.00011 0.00001 0.00012 2.27802 R22 2.27839 0.00000 -0.00011 -0.00001 -0.00012 2.27827 A1 1.84090 0.00000 0.00003 0.00002 0.00005 1.84095 A2 1.91550 0.00000 -0.00002 -0.00005 -0.00007 1.91543 A3 1.91727 0.00000 0.00003 -0.00001 0.00003 1.91730 A4 1.93671 0.00000 -0.00005 -0.00001 -0.00007 1.93665 A5 1.93869 0.00000 0.00003 0.00005 0.00009 1.93878 A6 1.91362 0.00000 -0.00002 0.00000 -0.00003 1.91360 A7 2.01631 -0.00001 -0.00004 -0.00007 -0.00011 2.01620 A8 1.96163 0.00001 -0.00002 -0.00005 -0.00007 1.96156 A9 2.18281 -0.00001 -0.00001 0.00001 0.00000 2.18281 A10 2.13805 0.00000 0.00003 0.00004 0.00007 2.13811 A11 2.16841 0.00001 -0.00008 -0.00007 -0.00015 2.16826 A12 2.03914 0.00001 0.00002 0.00011 0.00013 2.03927 A13 2.07559 -0.00002 0.00006 -0.00004 0.00002 2.07561 A14 2.09147 0.00002 -0.00005 0.00006 0.00000 2.09148 A15 2.09138 -0.00001 -0.00008 -0.00009 -0.00017 2.09121 A16 2.10031 0.00000 0.00013 0.00003 0.00016 2.10048 A17 2.11385 0.00000 -0.00002 -0.00001 -0.00002 2.11382 A18 2.11744 -0.00001 0.00000 -0.00003 -0.00002 2.11741 A19 2.05103 0.00001 0.00001 0.00003 0.00005 2.05107 A20 2.08149 -0.00001 0.00005 -0.00003 0.00002 2.08151 A21 2.06981 0.00000 -0.00005 -0.00001 -0.00006 2.06975 A22 2.13175 0.00001 0.00000 0.00004 0.00004 2.13179 A23 2.09196 0.00001 -0.00003 0.00003 0.00000 2.09196 A24 2.09264 0.00000 -0.00001 0.00001 0.00000 2.09264 A25 2.09858 -0.00001 0.00004 -0.00004 0.00000 2.09858 A26 2.11138 0.00000 -0.00001 -0.00001 -0.00003 2.11135 A27 2.05392 0.00000 0.00000 0.00003 0.00003 2.05396 A28 2.11785 0.00000 0.00001 -0.00002 -0.00001 2.11785 A29 2.04512 0.00002 -0.00003 0.00005 0.00002 2.04514 A30 2.03684 0.00001 -0.00003 0.00006 0.00003 2.03688 A31 2.20083 -0.00002 0.00006 -0.00012 -0.00006 2.20077 A32 2.02937 0.00002 -0.00019 0.00003 -0.00017 2.02920 A33 2.03022 0.00000 0.00014 0.00003 0.00017 2.03039 A34 2.22343 -0.00002 0.00005 -0.00005 0.00000 2.22343 D1 -3.10101 -0.00002 -0.00160 -0.00197 -0.00358 -3.10459 D2 -1.01367 -0.00002 -0.00166 -0.00201 -0.00366 -1.01733 D3 1.09156 -0.00003 -0.00168 -0.00204 -0.00372 1.08784 D4 3.09574 0.00001 0.00015 0.00015 0.00030 3.09604 D5 -0.08532 0.00000 0.00014 0.00006 0.00021 -0.08511 D6 -0.49824 0.00000 -0.00057 -0.00068 -0.00125 -0.49948 D7 2.63273 0.00000 -0.00028 -0.00062 -0.00090 2.63183 D8 2.68166 0.00000 -0.00057 -0.00059 -0.00116 2.68050 D9 -0.47056 0.00000 -0.00027 -0.00054 -0.00081 -0.47137 D10 3.10569 0.00000 0.00031 -0.00005 0.00026 3.10595 D11 -0.02895 0.00000 0.00009 0.00007 0.00017 -0.02878 D12 -0.02507 0.00000 0.00001 -0.00011 -0.00009 -0.02516 D13 3.12348 0.00000 -0.00021 0.00002 -0.00019 3.12329 D14 -3.09688 0.00000 -0.00026 0.00003 -0.00023 -3.09711 D15 0.03610 0.00000 -0.00028 -0.00002 -0.00030 0.03580 D16 0.03468 0.00000 0.00001 0.00008 0.00009 0.03477 D17 -3.11553 0.00000 0.00000 0.00003 0.00002 -3.11550 D18 -0.00497 0.00000 -0.00003 0.00010 0.00007 -0.00491 D19 3.09053 0.00000 -0.00003 0.00002 -0.00002 3.09051 D20 3.12963 0.00000 0.00019 -0.00002 0.00016 3.12979 D21 -0.05805 0.00000 0.00019 -0.00011 0.00008 -0.05797 D22 -1.20684 -0.00001 0.00040 0.00018 0.00057 -1.20626 D23 1.91673 0.00000 0.00020 0.00025 0.00045 1.91718 D24 1.94174 0.00000 0.00018 0.00030 0.00048 1.94222 D25 -1.21788 0.00001 -0.00002 0.00037 0.00036 -1.21752 D26 0.02589 0.00000 0.00002 -0.00007 -0.00004 0.02584 D27 -3.13325 -0.00001 0.00015 -0.00017 -0.00001 -3.13326 D28 -3.07131 0.00000 0.00002 0.00002 0.00004 -3.07127 D29 0.05273 0.00000 0.00015 -0.00008 0.00007 0.05280 D30 -0.47743 -0.00001 0.00022 -0.00008 0.00014 -0.47729 D31 2.69258 0.00000 0.00023 -0.00007 0.00016 2.69274 D32 2.61968 -0.00001 0.00022 -0.00016 0.00006 2.61974 D33 -0.49351 0.00000 0.00023 -0.00015 0.00008 -0.49342 D34 -0.01633 0.00000 0.00000 0.00004 0.00004 -0.01628 D35 3.12167 0.00001 -0.00019 0.00013 -0.00006 3.12161 D36 -3.13972 0.00001 -0.00013 0.00014 0.00001 -3.13971 D37 -0.00173 0.00001 -0.00032 0.00024 -0.00009 -0.00182 D38 -0.01398 0.00000 -0.00002 -0.00004 -0.00007 -0.01405 D39 3.13654 0.00000 0.00000 0.00001 0.00000 3.13654 D40 3.13122 0.00000 0.00017 -0.00014 0.00003 3.13125 D41 -0.00144 0.00000 0.00019 -0.00009 0.00010 -0.00134 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008183 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-1.326924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031411 -0.182649 0.018051 2 8 0 0.169567 -0.423352 1.415972 3 6 0 1.275269 0.095439 1.931702 4 6 0 1.384308 -0.144843 3.409717 5 6 0 0.296421 -0.291287 4.259397 6 6 0 0.502563 -0.552548 5.604311 7 6 0 1.779261 -0.677033 6.120477 8 6 0 2.868397 -0.506876 5.281507 9 6 0 2.668360 -0.234769 3.938670 10 1 0 3.501879 -0.092893 3.262597 11 1 0 3.871612 -0.583593 5.678146 12 1 0 1.892753 -0.888920 7.174772 13 7 0 -0.626297 -0.650876 6.547797 14 8 0 -1.627860 -0.030894 6.276856 15 8 0 -0.449944 -1.323241 7.538952 16 7 0 -1.076841 -0.176215 3.722428 17 8 0 -1.418259 0.922176 3.361674 18 8 0 -1.720462 -1.194646 3.677219 19 8 0 2.128542 0.659593 1.305881 20 1 0 -0.987020 -0.638414 -0.219833 21 1 0 -0.053263 0.889149 -0.171182 22 1 0 0.773671 -0.639089 -0.555179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432659 0.000000 3 C 2.333839 1.325782 0.000000 4 C 3.675471 2.351209 1.501384 0.000000 5 C 4.255383 2.849315 2.554577 1.388129 0.000000 6 C 5.623900 4.203541 3.808546 2.399987 1.385477 7 C 6.384555 4.978738 4.289121 2.790597 2.410650 8 C 6.018137 4.715190 3.757930 2.416027 2.776014 9 C 4.760538 3.555774 2.465291 1.391641 2.394192 10 H 4.797840 3.824072 2.600873 2.123310 3.362727 11 H 6.887018 5.647737 4.608462 3.394841 3.857497 12 H 7.444453 6.029088 5.370292 3.871409 3.377108 13 N 6.573484 5.198152 5.047898 3.761136 2.493489 14 O 6.460985 5.197400 5.227283 4.160124 2.800144 15 O 7.618403 6.219685 6.035749 4.669441 3.518163 16 N 3.849074 2.633315 2.968656 2.481134 1.478994 17 O 3.784679 2.849104 3.159654 2.999204 2.284409 18 O 4.155303 3.046366 3.699399 3.288350 2.285345 19 O 2.652032 2.241087 1.199165 2.372157 3.603345 20 H 1.085126 2.014895 3.207116 4.363536 4.672388 21 H 1.088594 2.071562 2.610956 3.994820 4.598449 22 H 1.088617 2.072901 2.641156 4.041975 4.850657 6 7 8 9 10 6 C 0.000000 7 C 1.382708 0.000000 8 C 2.388192 1.385295 0.000000 9 C 2.750640 2.397160 1.384655 0.000000 10 H 3.832858 3.387641 2.156079 1.082570 0.000000 11 H 3.370001 2.140635 1.081502 2.143658 2.492461 12 H 2.124176 1.081348 2.163860 3.391436 4.304423 13 N 1.474503 2.443357 3.719827 4.223204 5.305253 14 O 2.294154 3.471372 4.629645 4.895527 5.950111 15 O 2.289994 2.720112 4.095595 4.885757 5.951291 16 N 2.485483 3.762815 4.254993 3.751895 4.602506 17 O 3.300574 4.515816 4.909518 4.286245 5.024733 18 O 3.011281 4.299476 4.909623 4.500164 5.353374 19 O 4.752851 5.008883 4.208758 2.832466 2.506198 20 H 6.012228 6.917610 6.719098 5.551385 5.707462 21 H 5.978608 6.737658 6.341672 5.055818 5.039274 22 H 6.166061 6.751077 6.202601 4.893669 4.724073 11 12 13 14 15 11 H 0.000000 12 H 2.499799 0.000000 13 N 4.581703 2.606794 0.000000 14 O 5.559507 3.733253 1.208683 0.000000 15 O 4.762932 2.410289 1.210605 2.156509 0.000000 16 N 5.336475 4.609243 2.900173 2.617221 4.034170 17 O 5.967924 5.364941 3.640477 3.074177 4.840370 18 O 5.970627 5.038023 3.119791 2.849738 4.067399 19 O 4.868316 6.074321 6.064994 6.268806 7.030747 20 H 7.641692 7.939523 6.777248 6.556427 7.807444 21 H 7.196405 7.804585 6.916987 6.700972 8.031076 22 H 6.960938 7.814532 7.239635 7.267321 8.214636 16 17 18 19 20 16 N 0.000000 17 O 1.205475 0.000000 18 O 1.205610 2.161441 0.000000 19 O 4.100336 4.107923 4.886336 0.000000 20 H 3.970279 3.930471 4.004291 3.703964 0.000000 21 H 4.164481 3.787529 4.683155 2.644746 1.791010 22 H 4.683649 4.752246 4.943939 2.643065 1.792342 21 22 21 H 0.000000 22 H 1.779546 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 3.807202 -0.986502 0.438516 2 8 0 2.439304 -0.563072 0.484085 3 6 0 2.184524 0.607516 -0.083815 4 6 0 0.723789 0.952994 -0.051390 5 6 0 -0.300274 0.015908 -0.043257 6 6 0 -1.618454 0.436093 0.030180 7 6 0 -1.937146 1.779664 0.101839 8 6 0 -0.920005 2.719543 0.068750 9 6 0 0.398647 2.305647 -0.015616 10 1 0 1.211939 3.019427 -0.047709 11 1 0 -1.158700 3.773738 0.105424 12 1 0 -2.979139 2.061612 0.165634 13 7 0 -2.733914 -0.526747 -0.023142 14 8 0 -2.541178 -1.562696 -0.615239 15 8 0 -3.769135 -0.189894 0.506398 16 7 0 0.022047 -1.426247 -0.104254 17 8 0 0.475080 -1.827980 -1.146628 18 8 0 -0.179830 -2.062280 0.899839 19 8 0 3.011401 1.346124 -0.540682 20 1 0 3.823269 -1.964912 0.907510 21 1 0 4.139755 -1.045193 -0.596376 22 1 0 4.431113 -0.280517 0.983866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9410689 0.4480244 0.3260557 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 1138.8445414066 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.80D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000009 -0.000030 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) = -869.042482532 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000016882 -0.000023221 -0.000008843 2 8 0.000053235 0.000053434 0.000010366 3 6 -0.000065754 -0.000070220 -0.000052965 4 6 -0.000032933 0.000010129 0.000020909 5 6 0.000025970 0.000003584 0.000020364 6 6 -0.000003710 -0.000006600 -0.000008998 7 6 -0.000017314 -0.000021915 0.000028344 8 6 -0.000001106 0.000015434 0.000013092 9 6 0.000033838 -0.000011093 0.000008879 10 1 -0.000000555 -0.000000106 0.000020206 11 1 -0.000008645 -0.000016133 0.000004018 12 1 -0.000016525 0.000021207 0.000006667 13 7 -0.000036682 -0.000002568 0.000012370 14 8 0.000001954 0.000005814 -0.000000424 15 8 -0.000017722 0.000020981 -0.000022338 16 7 0.000029880 0.000117271 -0.000032141 17 8 -0.000007967 -0.000055554 0.000010496 18 8 -0.000036093 -0.000046228 -0.000007712 19 8 0.000031453 0.000014576 -0.000015485 20 1 0.000022564 -0.000007699 -0.000007021 21 1 0.000010068 -0.000006289 -0.000003427 22 1 0.000019162 0.000005193 0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117271 RMS 0.000028695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063340 RMS 0.000017180 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 11 12 13 14 15 16 17 18 19 20 21 DE= -2.99D-07 DEPred=-1.33D-07 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.79D-03 DXMaxT set to 4.60D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 0 ITU= 0 Eigenvalues --- 0.00185 0.00276 0.00451 0.01580 0.02078 Eigenvalues --- 0.02216 0.02346 0.02770 0.02801 0.02854 Eigenvalues --- 0.02861 0.02944 0.03106 0.04869 0.06945 Eigenvalues --- 0.10428 0.10793 0.11514 0.12961 0.15552 Eigenvalues --- 0.15999 0.16009 0.16046 0.16076 0.16222 Eigenvalues --- 0.22116 0.23226 0.24178 0.24737 0.25026 Eigenvalues --- 0.25104 0.25334 0.25568 0.26276 0.26840 Eigenvalues --- 0.29655 0.31965 0.32033 0.32403 0.33213 Eigenvalues --- 0.33277 0.33752 0.34425 0.35280 0.37633 Eigenvalues --- 0.43285 0.46391 0.48565 0.51882 0.52650 Eigenvalues --- 0.55144 0.56640 0.56993 0.64749 0.72579 Eigenvalues --- 0.93859 0.94823 0.95278 0.96433 1.04602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.39900264D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.47649 -1.53532 -0.21963 0.29625 -0.01779 Iteration 1 RMS(Cart)= 0.00253534 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70733 0.00000 -0.00006 0.00004 -0.00002 2.70731 R2 2.05059 0.00000 -0.00002 0.00000 -0.00001 2.05058 R3 2.05714 0.00000 0.00001 0.00003 0.00004 2.05718 R4 2.05719 0.00000 -0.00002 -0.00002 -0.00004 2.05715 R5 2.50536 -0.00006 -0.00005 -0.00002 -0.00007 2.50530 R6 2.83721 0.00006 -0.00009 0.00009 0.00000 2.83721 R7 2.26609 0.00003 0.00003 -0.00001 0.00002 2.26612 R8 2.62318 0.00001 0.00006 -0.00002 0.00004 2.62322 R9 2.62982 0.00004 -0.00003 0.00002 -0.00001 2.62981 R10 2.61817 0.00001 -0.00012 0.00003 -0.00009 2.61809 R11 2.79489 0.00002 -0.00002 0.00003 0.00001 2.79490 R12 2.61294 0.00000 0.00006 0.00000 0.00006 2.61300 R13 2.78641 0.00001 0.00001 0.00001 0.00002 2.78642 R14 2.61783 0.00001 -0.00006 0.00002 -0.00004 2.61779 R15 2.04345 0.00000 0.00002 -0.00002 0.00000 2.04345 R16 2.61662 0.00001 0.00010 -0.00002 0.00008 2.61670 R17 2.04374 0.00000 -0.00001 0.00000 -0.00001 2.04374 R18 2.04576 -0.00001 -0.00002 0.00001 -0.00001 2.04575 R19 2.28408 -0.00001 -0.00003 0.00001 -0.00002 2.28406 R20 2.28771 -0.00002 -0.00003 0.00002 -0.00002 2.28770 R21 2.27802 -0.00006 0.00009 -0.00004 0.00005 2.27806 R22 2.27827 0.00006 -0.00007 0.00005 -0.00002 2.27825 A1 1.84095 0.00000 0.00004 0.00004 0.00008 1.84104 A2 1.91543 0.00000 -0.00007 -0.00004 -0.00011 1.91532 A3 1.91730 0.00000 0.00005 -0.00002 0.00003 1.91733 A4 1.93665 0.00000 -0.00008 0.00000 -0.00008 1.93657 A5 1.93878 0.00000 0.00008 0.00006 0.00014 1.93892 A6 1.91360 0.00000 -0.00003 -0.00004 -0.00007 1.91353 A7 2.01620 0.00000 -0.00008 0.00002 -0.00007 2.01613 A8 1.96156 0.00003 -0.00004 0.00006 0.00001 1.96157 A9 2.18281 -0.00002 -0.00003 0.00003 0.00001 2.18282 A10 2.13811 -0.00001 0.00006 -0.00009 -0.00002 2.13809 A11 2.16826 0.00004 -0.00011 0.00004 -0.00007 2.16819 A12 2.03927 -0.00001 0.00018 -0.00005 0.00013 2.03941 A13 2.07561 -0.00002 -0.00007 0.00001 -0.00006 2.07555 A14 2.09148 0.00001 0.00008 0.00000 0.00007 2.09155 A15 2.09121 0.00001 -0.00012 -0.00001 -0.00014 2.09107 A16 2.10048 -0.00003 0.00004 0.00002 0.00006 2.10054 A17 2.11382 0.00001 0.00001 0.00000 0.00001 2.11383 A18 2.11741 0.00000 -0.00009 0.00005 -0.00004 2.11737 A19 2.05107 -0.00001 0.00008 -0.00005 0.00003 2.05110 A20 2.08151 -0.00001 -0.00005 0.00000 -0.00005 2.08145 A21 2.06975 0.00000 -0.00004 0.00002 -0.00002 2.06973 A22 2.13179 0.00001 0.00009 -0.00002 0.00007 2.13186 A23 2.09196 0.00001 0.00005 0.00000 0.00005 2.09201 A24 2.09264 0.00000 0.00000 0.00003 0.00003 2.09266 A25 2.09858 -0.00001 -0.00005 -0.00003 -0.00007 2.09851 A26 2.11135 0.00001 -0.00001 0.00000 -0.00001 2.11134 A27 2.05396 0.00000 0.00006 0.00001 0.00007 2.05403 A28 2.11785 -0.00001 -0.00005 -0.00001 -0.00007 2.11778 A29 2.04514 0.00001 0.00004 -0.00005 -0.00002 2.04512 A30 2.03688 -0.00001 -0.00001 -0.00004 -0.00005 2.03683 A31 2.20077 0.00000 -0.00003 0.00009 0.00007 2.20083 A32 2.02920 0.00004 -0.00008 0.00007 -0.00001 2.02919 A33 2.03039 -0.00002 0.00013 -0.00008 0.00005 2.03044 A34 2.22343 -0.00002 -0.00005 0.00001 -0.00004 2.22339 D1 -3.10459 -0.00002 -0.00450 -0.00137 -0.00587 -3.11045 D2 -1.01733 -0.00002 -0.00460 -0.00137 -0.00597 -1.02330 D3 1.08784 -0.00002 -0.00465 -0.00145 -0.00610 1.08174 D4 3.09604 0.00001 0.00052 0.00009 0.00061 3.09665 D5 -0.08511 0.00000 0.00031 0.00017 0.00049 -0.08463 D6 -0.49948 -0.00001 -0.00129 -0.00035 -0.00165 -0.50113 D7 2.63183 -0.00001 -0.00106 -0.00047 -0.00153 2.63031 D8 2.68050 0.00000 -0.00109 -0.00044 -0.00153 2.67897 D9 -0.47137 -0.00001 -0.00085 -0.00055 -0.00141 -0.47278 D10 3.10595 -0.00001 0.00006 0.00010 0.00016 3.10611 D11 -0.02878 0.00000 0.00020 0.00011 0.00031 -0.02847 D12 -0.02516 0.00000 -0.00018 0.00022 0.00004 -0.02513 D13 3.12329 0.00001 -0.00004 0.00022 0.00018 3.12347 D14 -3.09711 0.00001 -0.00005 0.00000 -0.00005 -3.09717 D15 0.03580 0.00000 -0.00019 0.00009 -0.00010 0.03570 D16 0.03477 0.00000 0.00017 -0.00011 0.00006 0.03483 D17 -3.11550 0.00000 0.00002 -0.00001 0.00001 -3.11549 D18 -0.00491 0.00000 0.00015 -0.00018 -0.00004 -0.00495 D19 3.09051 0.00000 -0.00012 -0.00011 -0.00023 3.09029 D20 3.12979 -0.00001 0.00000 -0.00019 -0.00019 3.12960 D21 -0.05797 -0.00001 -0.00026 -0.00011 -0.00038 -0.05835 D22 -1.20626 -0.00001 0.00097 -0.00004 0.00093 -1.20533 D23 1.91718 0.00000 0.00096 -0.00010 0.00086 1.91803 D24 1.94222 -0.00001 0.00112 -0.00003 0.00108 1.94331 D25 -1.21752 0.00001 0.00110 -0.00010 0.00100 -1.21652 D26 0.02584 0.00000 -0.00009 0.00004 -0.00005 0.02579 D27 -3.13326 -0.00001 -0.00027 0.00001 -0.00026 -3.13352 D28 -3.07127 0.00000 0.00017 -0.00003 0.00013 -3.07114 D29 0.05280 0.00000 -0.00001 -0.00006 -0.00008 0.05273 D30 -0.47729 -0.00001 -0.00091 0.00047 -0.00044 -0.47772 D31 2.69274 0.00000 -0.00073 0.00041 -0.00032 2.69242 D32 2.61974 -0.00001 -0.00116 0.00054 -0.00062 2.61912 D33 -0.49342 0.00000 -0.00098 0.00048 -0.00050 -0.49392 D34 -0.01628 0.00000 0.00008 0.00007 0.00015 -0.01614 D35 3.12161 0.00001 0.00012 0.00009 0.00022 3.12183 D36 -3.13971 0.00001 0.00027 0.00010 0.00036 -3.13935 D37 -0.00182 0.00001 0.00031 0.00012 0.00043 -0.00138 D38 -0.01405 0.00000 -0.00012 -0.00003 -0.00015 -0.01420 D39 3.13654 0.00000 0.00003 -0.00014 -0.00011 3.13644 D40 3.13125 -0.00001 -0.00017 -0.00006 -0.00022 3.13103 D41 -0.00134 -0.00001 -0.00002 -0.00016 -0.00018 -0.00152 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012555 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-1.120296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031081 -0.183236 0.017892 2 8 0 0.169707 -0.423722 1.415866 3 6 0 1.274811 0.096049 1.931799 4 6 0 1.384152 -0.144758 3.409709 5 6 0 0.296362 -0.290906 4.259597 6 6 0 0.502562 -0.552507 5.604389 7 6 0 1.779297 -0.677702 6.120372 8 6 0 2.868341 -0.507960 5.281228 9 6 0 2.668235 -0.235388 3.938452 10 1 0 3.501766 -0.093743 3.262356 11 1 0 3.871603 -0.585415 5.677595 12 1 0 1.892810 -0.889598 7.174661 13 7 0 -0.626241 -0.650228 6.548019 14 8 0 -1.627242 -0.029163 6.277532 15 8 0 -0.450263 -1.323150 7.538853 16 7 0 -1.076890 -0.175298 3.722712 17 8 0 -1.417583 0.923071 3.361129 18 8 0 -1.721242 -1.193290 3.678292 19 8 0 2.127521 0.661325 1.306201 20 1 0 -0.983353 -0.645058 -0.221650 21 1 0 -0.059829 0.888585 -0.170396 22 1 0 0.777806 -0.633689 -0.554678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432648 0.000000 3 C 2.333751 1.325747 0.000000 4 C 3.675430 2.351193 1.501386 0.000000 5 C 4.255687 2.849647 2.554552 1.388148 0.000000 6 C 5.624063 4.203701 3.808531 2.400017 1.385431 7 C 6.384530 4.978721 4.289211 2.790674 2.410641 8 C 6.017873 4.714949 3.758036 2.416054 2.775953 9 C 4.760233 3.555497 2.465388 1.391637 2.394160 10 H 4.797453 3.823745 2.601101 2.123348 3.362733 11 H 6.886576 5.647346 4.608547 3.394834 3.857435 12 H 7.444437 6.029084 5.370384 3.871483 3.377082 13 N 6.573800 5.198445 5.047812 3.761139 2.493428 14 O 6.461777 5.198125 5.227139 4.160079 2.800147 15 O 7.618397 6.219671 6.035649 4.669423 3.518025 16 N 3.849607 2.633868 2.968417 2.481055 1.478997 17 O 3.784645 2.849103 3.158470 2.998722 2.284424 18 O 4.156366 3.047375 3.699860 3.288621 2.285375 19 O 2.651902 2.241069 1.199177 2.372154 3.603114 20 H 1.085119 2.014943 3.207162 4.363731 4.673828 21 H 1.088614 2.071488 2.613159 3.996252 4.598142 22 H 1.088596 2.072900 2.638579 4.040183 4.850416 6 7 8 9 10 6 C 0.000000 7 C 1.382738 0.000000 8 C 2.388164 1.385276 0.000000 9 C 2.750646 2.397212 1.384697 0.000000 10 H 3.832859 3.387648 2.156073 1.082563 0.000000 11 H 3.369997 2.140633 1.081499 2.143649 2.492369 12 H 2.124188 1.081347 2.163885 3.391508 4.304446 13 N 1.474511 2.443409 3.719825 4.223210 5.305252 14 O 2.294139 3.471283 4.629485 4.895401 5.949973 15 O 2.289960 2.720226 4.095673 4.885811 5.951336 16 N 2.485491 3.762843 4.254936 3.751816 4.602464 17 O 3.300985 4.516186 4.909559 4.285935 5.024307 18 O 3.010940 4.299228 4.909517 4.500308 5.353673 19 O 4.752715 5.009041 4.209143 2.832881 2.507034 20 H 6.013255 6.917697 6.718334 5.550529 5.706008 21 H 5.978392 6.738649 6.343873 5.058486 5.043184 22 H 6.165749 6.749904 6.200318 4.890868 4.720301 11 12 13 14 15 11 H 0.000000 12 H 2.499871 0.000000 13 N 4.581750 2.606837 0.000000 14 O 5.559374 3.733089 1.208672 0.000000 15 O 4.763093 2.410518 1.210597 2.156527 0.000000 16 N 5.336417 4.609262 2.900172 2.617508 4.034000 17 O 5.968001 5.365398 3.641120 3.075079 4.840929 18 O 5.970481 5.037679 3.119179 2.849575 4.066471 19 O 4.868806 6.074477 6.064654 6.268106 7.030580 20 H 7.640369 7.939618 6.779083 6.559976 7.808290 21 H 7.199155 7.805421 6.915625 6.698867 8.029740 22 H 6.958099 7.813540 7.240161 7.268343 8.215154 16 17 18 19 20 16 N 0.000000 17 O 1.205499 0.000000 18 O 1.205599 2.161431 0.000000 19 O 4.099721 4.105971 4.886654 0.000000 20 H 3.973338 3.934958 4.006817 3.703850 0.000000 21 H 4.162037 3.783696 4.680480 2.648865 1.790974 22 H 4.684665 4.751503 4.947366 2.638497 1.792405 21 22 21 H 0.000000 22 H 1.779502 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 3.807406 -0.985892 0.439784 2 8 0 2.439447 -0.562665 0.484988 3 6 0 2.184475 0.607154 -0.084326 4 6 0 0.723808 0.952889 -0.051472 5 6 0 -0.300376 0.015906 -0.043327 6 6 0 -1.618486 0.436121 0.030327 7 6 0 -1.937128 1.779720 0.102249 8 6 0 -0.919917 2.719498 0.069260 9 6 0 0.398740 2.305548 -0.015441 10 1 0 1.212005 3.019348 -0.047556 11 1 0 -1.158472 3.773708 0.106339 12 1 0 -2.979121 2.061682 0.165963 13 7 0 -2.733967 -0.526694 -0.023273 14 8 0 -2.541407 -1.562222 -0.616137 15 8 0 -3.769017 -0.190101 0.506747 16 7 0 0.021978 -1.426243 -0.104366 17 8 0 0.475938 -1.827743 -1.146454 18 8 0 -0.180700 -2.062530 0.899393 19 8 0 3.011180 1.345098 -0.542607 20 1 0 3.824801 -1.961069 0.915400 21 1 0 4.137937 -1.051591 -0.595356 22 1 0 4.432107 -0.275880 0.978925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411254 0.4479810 0.3260698 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 1138.8398538792 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.80D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000012 0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042482813 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000015773 -0.000010916 -0.000017448 2 8 0.000030124 0.000011335 0.000008532 3 6 -0.000023124 -0.000032829 -0.000049746 4 6 -0.000039468 0.000017821 0.000052140 5 6 0.000024460 -0.000005549 -0.000030288 6 6 0.000007854 -0.000005114 0.000015165 7 6 -0.000051439 -0.000009197 0.000021076 8 6 0.000008129 0.000013866 -0.000017073 9 6 0.000026875 -0.000019767 0.000023004 10 1 0.000001412 0.000001461 0.000014976 11 1 -0.000008107 -0.000006999 0.000010087 12 1 -0.000011182 0.000009326 0.000004629 13 7 -0.000000372 0.000004387 0.000006529 14 8 -0.000015450 0.000007239 -0.000002174 15 8 -0.000029375 0.000013808 -0.000011791 16 7 0.000030024 0.000147894 -0.000036429 17 8 -0.000001075 -0.000067216 0.000018234 18 8 -0.000036028 -0.000060135 -0.000006037 19 8 0.000018165 0.000002618 -0.000000241 20 1 0.000019342 -0.000005542 -0.000002334 21 1 0.000015139 -0.000005270 -0.000003220 22 1 0.000018321 -0.000001223 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147894 RMS 0.000028915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071685 RMS 0.000015416 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.81D-07 DEPred=-1.12D-07 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.11D-02 DXMaxT set to 4.60D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 1 ITU= 0 0 Eigenvalues --- 0.00130 0.00254 0.00435 0.01581 0.02079 Eigenvalues --- 0.02204 0.02337 0.02701 0.02783 0.02826 Eigenvalues --- 0.02856 0.02872 0.03018 0.04916 0.07006 Eigenvalues --- 0.10426 0.10789 0.11602 0.12894 0.15551 Eigenvalues --- 0.15971 0.16008 0.16053 0.16106 0.16232 Eigenvalues --- 0.22043 0.23234 0.24188 0.24365 0.25014 Eigenvalues --- 0.25131 0.25248 0.25525 0.26280 0.27119 Eigenvalues --- 0.29798 0.31967 0.32033 0.32409 0.33214 Eigenvalues --- 0.33280 0.33762 0.34441 0.35357 0.37668 Eigenvalues --- 0.43100 0.46598 0.47534 0.51008 0.52667 Eigenvalues --- 0.54820 0.56456 0.58150 0.64225 0.69933 Eigenvalues --- 0.93801 0.94195 0.95193 0.96627 1.02609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.02921368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.93510 -1.34377 0.13240 0.41027 -0.13401 Iteration 1 RMS(Cart)= 0.00208059 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70731 0.00001 -0.00001 0.00002 0.00002 2.70733 R2 2.05058 0.00000 -0.00001 -0.00002 -0.00002 2.05055 R3 2.05718 0.00000 0.00003 0.00000 0.00003 2.05721 R4 2.05715 0.00000 -0.00003 0.00000 -0.00003 2.05712 R5 2.50530 -0.00003 -0.00010 0.00004 -0.00005 2.50524 R6 2.83721 0.00005 0.00008 -0.00002 0.00006 2.83727 R7 2.26612 0.00001 0.00002 -0.00002 0.00000 2.26612 R8 2.62322 -0.00001 -0.00001 -0.00006 -0.00007 2.62315 R9 2.62981 0.00003 0.00003 -0.00001 0.00002 2.62984 R10 2.61809 0.00002 -0.00002 0.00001 -0.00001 2.61807 R11 2.79490 0.00001 0.00002 -0.00003 -0.00001 2.79489 R12 2.61300 -0.00002 0.00002 -0.00004 -0.00002 2.61297 R13 2.78642 0.00001 0.00004 -0.00002 0.00002 2.78644 R14 2.61779 0.00002 0.00001 0.00004 0.00005 2.61784 R15 2.04345 0.00000 -0.00001 0.00001 0.00000 2.04345 R16 2.61670 -0.00001 0.00003 -0.00003 0.00000 2.61670 R17 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R18 2.04575 0.00000 -0.00001 0.00000 0.00000 2.04574 R19 2.28406 0.00000 -0.00001 0.00001 0.00000 2.28406 R20 2.28770 -0.00001 -0.00001 -0.00001 -0.00002 2.28768 R21 2.27806 -0.00007 -0.00003 -0.00002 -0.00005 2.27801 R22 2.27825 0.00007 0.00004 0.00003 0.00008 2.27833 A1 1.84104 0.00000 0.00005 -0.00005 0.00001 1.84104 A2 1.91532 0.00000 -0.00008 -0.00001 -0.00010 1.91522 A3 1.91733 0.00000 0.00000 0.00003 0.00003 1.91736 A4 1.93657 0.00000 -0.00002 -0.00001 -0.00003 1.93654 A5 1.93892 0.00000 0.00010 0.00003 0.00013 1.93906 A6 1.91353 0.00000 -0.00005 0.00000 -0.00004 1.91348 A7 2.01613 -0.00001 -0.00003 -0.00005 -0.00009 2.01604 A8 1.96157 0.00002 0.00003 -0.00006 -0.00004 1.96153 A9 2.18282 -0.00001 0.00002 0.00003 0.00005 2.18287 A10 2.13809 -0.00001 -0.00005 0.00003 -0.00002 2.13807 A11 2.16819 0.00003 -0.00001 -0.00007 -0.00008 2.16811 A12 2.03941 -0.00002 0.00006 0.00003 0.00009 2.03950 A13 2.07555 -0.00001 -0.00006 0.00005 -0.00001 2.07554 A14 2.09155 0.00000 0.00006 -0.00001 0.00006 2.09161 A15 2.09107 0.00002 -0.00007 0.00002 -0.00005 2.09103 A16 2.10054 -0.00002 0.00001 -0.00002 -0.00001 2.10053 A17 2.11383 0.00000 0.00001 -0.00002 -0.00001 2.11382 A18 2.11737 0.00000 0.00000 -0.00004 -0.00004 2.11733 A19 2.05110 0.00000 -0.00001 0.00005 0.00005 2.05115 A20 2.08145 0.00000 -0.00005 0.00001 -0.00004 2.08141 A21 2.06973 0.00001 0.00001 0.00003 0.00004 2.06977 A22 2.13186 0.00000 0.00004 -0.00004 0.00000 2.13186 A23 2.09201 0.00000 0.00004 0.00000 0.00004 2.09205 A24 2.09266 0.00000 0.00003 -0.00002 0.00001 2.09268 A25 2.09851 0.00000 -0.00007 0.00002 -0.00005 2.09845 A26 2.11134 0.00000 0.00000 -0.00004 -0.00004 2.11130 A27 2.05403 0.00000 0.00005 0.00003 0.00007 2.05410 A28 2.11778 0.00000 -0.00005 0.00001 -0.00004 2.11774 A29 2.04512 0.00001 -0.00001 0.00000 -0.00001 2.04511 A30 2.03683 0.00001 -0.00001 0.00005 0.00003 2.03686 A31 2.20083 -0.00001 0.00002 -0.00004 -0.00002 2.20081 A32 2.02919 0.00004 0.00009 0.00004 0.00014 2.02933 A33 2.03044 -0.00002 -0.00005 -0.00005 -0.00010 2.03034 A34 2.22339 -0.00001 -0.00005 0.00000 -0.00004 2.22335 D1 -3.11045 -0.00001 -0.00348 -0.00043 -0.00391 -3.11437 D2 -1.02330 -0.00001 -0.00352 -0.00048 -0.00400 -1.02729 D3 1.08174 -0.00001 -0.00363 -0.00046 -0.00409 1.07764 D4 3.09665 0.00000 0.00033 -0.00007 0.00027 3.09691 D5 -0.08463 0.00000 0.00029 -0.00014 0.00015 -0.08448 D6 -0.50113 -0.00001 -0.00092 -0.00080 -0.00172 -0.50285 D7 2.63031 -0.00001 -0.00100 -0.00092 -0.00192 2.62838 D8 2.67897 0.00000 -0.00088 -0.00072 -0.00160 2.67737 D9 -0.47278 -0.00001 -0.00096 -0.00085 -0.00181 -0.47458 D10 3.10611 -0.00001 0.00000 -0.00006 -0.00006 3.10605 D11 -0.02847 -0.00001 0.00017 -0.00006 0.00011 -0.02836 D12 -0.02513 0.00000 0.00008 0.00006 0.00014 -0.02498 D13 3.12347 0.00000 0.00025 0.00007 0.00032 3.12379 D14 -3.09717 0.00001 0.00007 0.00013 0.00020 -3.09697 D15 0.03570 0.00001 0.00008 0.00014 0.00022 0.03592 D16 0.03483 0.00000 -0.00001 0.00001 0.00001 0.03484 D17 -3.11549 0.00000 0.00001 0.00002 0.00003 -3.11546 D18 -0.00495 0.00000 -0.00006 -0.00012 -0.00018 -0.00513 D19 3.09029 0.00000 -0.00014 -0.00022 -0.00036 3.08993 D20 3.12960 0.00000 -0.00024 -0.00012 -0.00035 3.12925 D21 -0.05835 -0.00001 -0.00031 -0.00022 -0.00053 -0.05889 D22 -1.20533 -0.00002 0.00035 0.00065 0.00100 -1.20433 D23 1.91803 0.00000 0.00036 0.00064 0.00100 1.91903 D24 1.94331 -0.00001 0.00052 0.00065 0.00117 1.94448 D25 -1.21652 0.00000 0.00053 0.00064 0.00117 -1.21534 D26 0.02579 0.00000 -0.00003 0.00009 0.00006 0.02585 D27 -3.13352 0.00000 -0.00020 0.00011 -0.00009 -3.13361 D28 -3.07114 0.00000 0.00004 0.00019 0.00023 -3.07091 D29 0.05273 0.00000 -0.00013 0.00022 0.00008 0.05281 D30 -0.47772 0.00000 -0.00008 -0.00063 -0.00071 -0.47844 D31 2.69242 0.00000 -0.00005 -0.00060 -0.00065 2.69178 D32 2.61912 0.00000 -0.00015 -0.00074 -0.00089 2.61823 D33 -0.49392 0.00000 -0.00012 -0.00070 -0.00082 -0.49474 D34 -0.01614 0.00000 0.00011 -0.00001 0.00010 -0.01604 D35 3.12183 0.00000 0.00024 -0.00007 0.00017 3.12199 D36 -3.13935 0.00000 0.00028 -0.00003 0.00025 -3.13910 D37 -0.00138 0.00000 0.00041 -0.00009 0.00032 -0.00106 D38 -0.01420 0.00000 -0.00009 -0.00004 -0.00013 -0.01433 D39 3.13644 0.00000 -0.00010 -0.00005 -0.00015 3.13629 D40 3.13103 0.00000 -0.00022 0.00002 -0.00020 3.13083 D41 -0.00152 0.00000 -0.00024 0.00002 -0.00022 -0.00174 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010244 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-5.582415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030716 -0.183952 0.017774 2 8 0 0.170099 -0.424389 1.415761 3 6 0 1.274417 0.096786 1.931888 4 6 0 1.384016 -0.144389 3.409753 5 6 0 0.296330 -0.290427 4.259732 6 6 0 0.502559 -0.552463 5.604429 7 6 0 1.779289 -0.678419 6.120208 8 6 0 2.868293 -0.508929 5.280923 9 6 0 2.668152 -0.235743 3.938276 10 1 0 3.501689 -0.094157 3.262178 11 1 0 3.871589 -0.587122 5.677058 12 1 0 1.892878 -0.890548 7.174442 13 7 0 -0.626211 -0.649622 6.548171 14 8 0 -1.626543 -0.027208 6.278305 15 8 0 -0.450854 -1.323427 7.538501 16 7 0 -1.076934 -0.174448 3.722971 17 8 0 -1.417187 0.923748 3.360541 18 8 0 -1.721814 -1.192195 3.679494 19 8 0 2.126422 0.663404 1.306540 20 1 0 -0.980387 -0.650479 -0.222918 21 1 0 -0.064874 0.887872 -0.169678 22 1 0 0.781034 -0.629673 -0.554418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432656 0.000000 3 C 2.333671 1.325718 0.000000 4 C 3.675398 2.351169 1.501420 0.000000 5 C 4.255879 2.849921 2.554495 1.388112 0.000000 6 C 5.624135 4.203792 3.808522 2.400020 1.385425 7 C 6.384381 4.978539 4.289273 2.790698 2.410618 8 C 6.017524 4.714539 3.758106 2.416039 2.775891 9 C 4.759927 3.555128 2.465495 1.391649 2.394131 10 H 4.797094 3.823323 2.601321 2.123403 3.362731 11 H 6.886075 5.646783 4.608614 3.394805 3.857372 12 H 7.444285 6.028903 5.370446 3.871508 3.377076 13 N 6.574006 5.198699 5.047730 3.761109 2.493402 14 O 6.462622 5.199039 5.227073 4.160023 2.800243 15 O 7.618153 6.219469 6.035534 4.669416 3.517911 16 N 3.850084 2.634535 2.968231 2.480985 1.478992 17 O 3.784626 2.849407 3.157475 2.998347 2.284493 18 O 4.157470 3.048499 3.700405 3.288896 2.285337 19 O 2.651824 2.241076 1.199178 2.372171 3.602828 20 H 1.085106 2.014945 3.207138 4.363809 4.674804 21 H 1.088628 2.071438 2.614593 3.997145 4.597665 22 H 1.088582 2.072919 2.636834 4.039027 4.850368 6 7 8 9 10 6 C 0.000000 7 C 1.382727 0.000000 8 C 2.388148 1.385300 0.000000 9 C 2.750667 2.397262 1.384697 0.000000 10 H 3.832879 3.387678 2.156051 1.082561 0.000000 11 H 3.369991 2.140663 1.081499 2.143616 2.492285 12 H 2.124201 1.081346 2.163904 3.391546 4.304453 13 N 1.474520 2.443442 3.719848 4.223230 5.305266 14 O 2.294140 3.471132 4.629296 4.895266 5.949812 15 O 2.289982 2.720502 4.095950 4.885988 5.951524 16 N 2.485473 3.762811 4.254869 3.751770 4.602452 17 O 3.301463 4.516654 4.909763 4.285813 5.024057 18 O 3.010393 4.298694 4.909227 4.500396 5.353953 19 O 4.752590 5.009230 4.209567 2.833367 2.507943 20 H 6.013876 6.917503 6.717487 5.549719 5.704769 21 H 5.978031 6.739204 6.345358 5.060358 5.046027 22 H 6.165623 6.749039 6.198584 4.888834 4.717537 11 12 13 14 15 11 H 0.000000 12 H 2.499905 0.000000 13 N 4.581806 2.606927 0.000000 14 O 5.559178 3.732926 1.208673 0.000000 15 O 4.763468 2.411017 1.210586 2.156507 0.000000 16 N 5.336350 4.609255 2.900121 2.617916 4.033659 17 O 5.968260 5.366008 3.641720 3.075955 4.841379 18 O 5.970136 5.037027 3.118339 2.849577 4.065033 19 O 4.869378 6.074666 6.064298 6.267387 7.030447 20 H 7.639070 7.939409 6.780346 6.562918 7.808514 21 H 7.201088 7.805873 6.914368 6.697214 8.028378 22 H 6.955907 7.812780 7.240685 7.269492 8.215485 16 17 18 19 20 16 N 0.000000 17 O 1.205473 0.000000 18 O 1.205640 2.161422 0.000000 19 O 4.099100 4.104127 4.887031 0.000000 20 H 3.975671 3.938295 4.008989 3.703753 0.000000 21 H 4.159988 3.780540 4.678488 2.651675 1.790956 22 H 4.685652 4.751021 4.950424 2.635390 1.792465 21 22 21 H 0.000000 22 H 1.779474 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 3.807485 -0.985486 0.441168 2 8 0 2.439535 -0.562176 0.486187 3 6 0 2.184490 0.606737 -0.084884 4 6 0 0.723866 0.952775 -0.051771 5 6 0 -0.300403 0.015940 -0.043500 6 6 0 -1.618465 0.436231 0.030463 7 6 0 -1.936979 1.779827 0.102791 8 6 0 -0.919642 2.719507 0.069825 9 6 0 0.398958 2.305475 -0.015370 10 1 0 1.212239 3.019248 -0.047613 11 1 0 -1.158038 3.773735 0.107371 12 1 0 -2.978930 2.061905 0.166653 13 7 0 -2.734000 -0.526518 -0.023456 14 8 0 -2.541773 -1.561467 -0.617443 15 8 0 -3.768778 -0.190436 0.507392 16 7 0 0.021839 -1.426229 -0.104520 17 8 0 0.476674 -1.827731 -1.146194 18 8 0 -0.181843 -2.062604 0.899028 19 8 0 3.011055 1.343864 -0.544732 20 1 0 3.825718 -1.958114 0.921914 21 1 0 4.136350 -1.056688 -0.594153 22 1 0 4.432953 -0.272489 0.975429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411590 0.4479382 0.3260911 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 1138.8332564297 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.81D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000014 0.000029 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042482866 A.U. after 11 cycles NFock= 11 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 0.000013883 -0.000006033 -0.000014373 2 8 0.000012192 -0.000007439 0.000000194 3 6 0.000010292 -0.000003436 -0.000016337 4 6 -0.000025670 0.000007940 0.000033804 5 6 0.000007996 -0.000001279 -0.000034676 6 6 0.000004380 -0.000002050 0.000022845 7 6 -0.000047305 0.000001274 0.000012540 8 6 0.000006218 0.000005828 -0.000015469 9 6 0.000015470 -0.000011137 0.000023871 10 1 0.000000866 -0.000001460 0.000011441 11 1 -0.000009245 0.000000049 0.000015757 12 1 -0.000011903 0.000002610 0.000005699 13 7 -0.000004596 0.000005835 0.000005969 14 8 -0.000015720 0.000012896 -0.000018612 15 8 -0.000012893 0.000005443 -0.000006411 16 7 0.000015491 0.000071438 -0.000020826 17 8 0.000001734 -0.000030076 0.000004151 18 8 -0.000017750 -0.000028632 -0.000006933 19 8 0.000008390 -0.000006449 0.000004804 20 1 0.000015026 -0.000004987 -0.000006045 21 1 0.000016664 -0.000004796 -0.000003973 22 1 0.000016480 -0.000005539 0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071438 RMS 0.000016973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035084 RMS 0.000007921 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.25D-08 DEPred=-5.58D-08 R= 9.40D-01 Trust test= 9.40D-01 RLast= 8.31D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 -1 ITU= 1 0 0 Eigenvalues --- 0.00105 0.00248 0.00425 0.01584 0.02067 Eigenvalues --- 0.02265 0.02301 0.02593 0.02786 0.02818 Eigenvalues --- 0.02857 0.02869 0.03010 0.04692 0.07013 Eigenvalues --- 0.10421 0.10786 0.11680 0.12950 0.15550 Eigenvalues --- 0.15991 0.16016 0.16047 0.16135 0.16250 Eigenvalues --- 0.21916 0.23163 0.23451 0.24220 0.24953 Eigenvalues --- 0.25091 0.25243 0.25586 0.25976 0.27016 Eigenvalues --- 0.29995 0.31969 0.32036 0.32410 0.33215 Eigenvalues --- 0.33282 0.33769 0.34437 0.35554 0.37581 Eigenvalues --- 0.42149 0.45381 0.47023 0.50821 0.52986 Eigenvalues --- 0.54488 0.56261 0.58330 0.62602 0.69338 Eigenvalues --- 0.90323 0.93891 0.95162 0.96702 0.96795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.59791252D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.50799 -0.58069 -0.19999 0.36760 -0.09492 Iteration 1 RMS(Cart)= 0.00066332 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70733 0.00001 0.00002 0.00001 0.00003 2.70736 R2 2.05055 0.00000 -0.00001 0.00001 0.00000 2.05055 R3 2.05721 0.00000 0.00001 0.00000 0.00001 2.05722 R4 2.05712 0.00000 -0.00001 -0.00001 -0.00001 2.05711 R5 2.50524 0.00000 -0.00001 0.00001 0.00000 2.50524 R6 2.83727 0.00002 0.00004 0.00001 0.00006 2.83733 R7 2.26612 0.00000 0.00000 -0.00001 -0.00001 2.26611 R8 2.62315 -0.00001 -0.00004 -0.00003 -0.00007 2.62308 R9 2.62984 0.00002 0.00002 0.00002 0.00004 2.62987 R10 2.61807 0.00002 0.00001 0.00002 0.00004 2.61811 R11 2.79489 0.00000 0.00000 -0.00001 -0.00001 2.79488 R12 2.61297 -0.00002 -0.00003 -0.00002 -0.00005 2.61293 R13 2.78644 -0.00001 0.00000 -0.00002 -0.00002 2.78641 R14 2.61784 0.00002 0.00003 0.00002 0.00005 2.61789 R15 2.04345 0.00000 0.00000 0.00001 0.00000 2.04345 R16 2.61670 -0.00001 -0.00002 -0.00001 -0.00003 2.61667 R17 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R18 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R19 2.28406 0.00001 0.00001 0.00000 0.00001 2.28407 R20 2.28768 0.00000 -0.00001 0.00000 -0.00001 2.28767 R21 2.27801 -0.00003 -0.00004 -0.00001 -0.00005 2.27796 R22 2.27833 0.00004 0.00005 0.00001 0.00006 2.27839 A1 1.84104 0.00000 -0.00001 0.00002 0.00001 1.84105 A2 1.91522 0.00000 -0.00003 -0.00002 -0.00004 1.91518 A3 1.91736 0.00000 0.00001 -0.00002 -0.00001 1.91736 A4 1.93654 0.00000 0.00000 0.00000 0.00000 1.93654 A5 1.93906 0.00000 0.00004 0.00001 0.00005 1.93910 A6 1.91348 0.00000 -0.00001 0.00001 -0.00001 1.91348 A7 2.01604 0.00000 -0.00002 -0.00001 -0.00002 2.01602 A8 1.96153 0.00001 -0.00001 -0.00002 -0.00002 1.96151 A9 2.18287 0.00000 0.00003 -0.00002 0.00001 2.18288 A10 2.13807 0.00000 -0.00002 0.00003 0.00001 2.13808 A11 2.16811 0.00001 -0.00001 -0.00003 -0.00005 2.16806 A12 2.03950 -0.00001 0.00001 0.00003 0.00004 2.03953 A13 2.07554 0.00000 0.00001 0.00000 0.00001 2.07555 A14 2.09161 0.00000 0.00001 0.00000 0.00001 2.09162 A15 2.09103 0.00001 0.00002 -0.00001 0.00001 2.09103 A16 2.10053 -0.00001 -0.00003 0.00001 -0.00002 2.10051 A17 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A18 2.11733 0.00000 -0.00001 0.00000 -0.00001 2.11732 A19 2.05115 0.00000 0.00001 0.00000 0.00001 2.05115 A20 2.08141 0.00000 -0.00001 0.00000 -0.00001 2.08140 A21 2.06977 0.00000 0.00003 0.00001 0.00004 2.06981 A22 2.13186 0.00000 -0.00002 -0.00001 -0.00002 2.13183 A23 2.09205 0.00000 0.00001 0.00000 0.00001 2.09206 A24 2.09268 0.00000 0.00000 -0.00002 -0.00002 2.09266 A25 2.09845 0.00000 -0.00002 0.00002 0.00001 2.09846 A26 2.11130 0.00000 -0.00001 0.00000 -0.00002 2.11129 A27 2.05410 0.00000 0.00002 -0.00001 0.00002 2.05412 A28 2.11774 0.00000 -0.00001 0.00001 0.00000 2.11775 A29 2.04511 -0.00001 -0.00002 -0.00002 -0.00004 2.04507 A30 2.03686 0.00000 0.00001 -0.00001 -0.00001 2.03685 A31 2.20081 0.00001 0.00001 0.00003 0.00005 2.20086 A32 2.02933 0.00002 0.00008 0.00002 0.00010 2.02943 A33 2.03034 -0.00001 -0.00007 0.00000 -0.00007 2.03027 A34 2.22335 0.00000 -0.00001 -0.00002 -0.00003 2.22332 D1 -3.11437 0.00000 -0.00086 -0.00016 -0.00102 -3.11539 D2 -1.02729 0.00000 -0.00088 -0.00016 -0.00104 -1.02833 D3 1.07764 0.00000 -0.00091 -0.00017 -0.00108 1.07657 D4 3.09691 0.00000 0.00002 -0.00007 -0.00004 3.09687 D5 -0.08448 0.00000 -0.00001 -0.00008 -0.00009 -0.08457 D6 -0.50285 0.00000 -0.00058 -0.00004 -0.00062 -0.50347 D7 2.62838 -0.00001 -0.00073 -0.00006 -0.00079 2.62760 D8 2.67737 0.00000 -0.00055 -0.00002 -0.00057 2.67679 D9 -0.47458 0.00000 -0.00070 -0.00004 -0.00074 -0.47532 D10 3.10605 0.00000 -0.00005 -0.00004 -0.00008 3.10597 D11 -0.02836 0.00000 0.00001 -0.00001 0.00000 -0.02836 D12 -0.02498 0.00000 0.00010 -0.00002 0.00008 -0.02490 D13 3.12379 0.00000 0.00016 0.00001 0.00017 3.12396 D14 -3.09697 0.00000 0.00012 0.00003 0.00015 -3.09682 D15 0.03592 0.00000 0.00015 0.00002 0.00016 0.03608 D16 0.03484 0.00000 -0.00002 0.00001 -0.00001 0.03483 D17 -3.11546 0.00000 0.00001 0.00000 0.00001 -3.11546 D18 -0.00513 0.00000 -0.00012 0.00001 -0.00011 -0.00524 D19 3.08993 0.00000 -0.00018 0.00000 -0.00018 3.08975 D20 3.12925 0.00000 -0.00018 -0.00001 -0.00019 3.12905 D21 -0.05889 0.00000 -0.00024 -0.00002 -0.00026 -0.05915 D22 -1.20433 -0.00001 0.00039 -0.00013 0.00026 -1.20407 D23 1.91903 0.00000 0.00039 -0.00009 0.00031 1.91934 D24 1.94448 -0.00001 0.00045 -0.00011 0.00034 1.94482 D25 -1.21534 0.00000 0.00045 -0.00006 0.00039 -1.21495 D26 0.02585 0.00000 0.00005 0.00000 0.00006 0.02591 D27 -3.13361 0.00000 0.00001 0.00003 0.00004 -3.13358 D28 -3.07091 0.00000 0.00011 0.00001 0.00012 -3.07079 D29 0.05281 0.00000 0.00006 0.00004 0.00010 0.05291 D30 -0.47844 0.00000 -0.00034 0.00020 -0.00014 -0.47857 D31 2.69178 0.00000 -0.00032 0.00019 -0.00014 2.69164 D32 2.61823 0.00000 -0.00040 0.00019 -0.00021 2.61802 D33 -0.49474 0.00000 -0.00038 0.00018 -0.00020 -0.49495 D34 -0.01604 0.00000 0.00003 -0.00001 0.00002 -0.01602 D35 3.12199 0.00000 0.00005 -0.00002 0.00003 3.12202 D36 -3.13910 0.00000 0.00008 -0.00003 0.00004 -3.13906 D37 -0.00106 0.00000 0.00009 -0.00004 0.00005 -0.00101 D38 -0.01433 0.00000 -0.00004 0.00000 -0.00005 -0.01438 D39 3.13629 0.00000 -0.00007 0.00001 -0.00006 3.13623 D40 3.13083 0.00000 -0.00006 0.00001 -0.00005 3.13077 D41 -0.00174 0.00000 -0.00009 0.00002 -0.00007 -0.00180 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003231 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-9.396203D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030624 -0.184219 0.017748 2 8 0 0.170308 -0.424719 1.415724 3 6 0 1.274310 0.097061 1.931915 4 6 0 1.383992 -0.144194 3.409790 5 6 0 0.296339 -0.290227 4.259751 6 6 0 0.502561 -0.552440 5.604435 7 6 0 1.779258 -0.678700 6.120154 8 6 0 2.868282 -0.509273 5.280836 9 6 0 2.668154 -0.235826 3.938255 10 1 0 3.501696 -0.094232 3.262167 11 1 0 3.871572 -0.587734 5.676934 12 1 0 1.892876 -0.890989 7.174353 13 7 0 -0.626194 -0.649376 6.548197 14 8 0 -1.626298 -0.026532 6.278451 15 8 0 -0.451031 -1.323433 7.538386 16 7 0 -1.076924 -0.174166 3.723021 17 8 0 -1.417142 0.923941 3.360372 18 8 0 -1.721911 -1.191894 3.679843 19 8 0 2.126019 0.664187 1.306635 20 1 0 -0.979502 -0.652189 -0.223264 21 1 0 -0.066468 0.887612 -0.169374 22 1 0 0.781972 -0.628439 -0.554397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432673 0.000000 3 C 2.333668 1.325717 0.000000 4 C 3.675418 2.351175 1.501449 0.000000 5 C 4.255906 2.849993 2.554455 1.388074 0.000000 6 C 5.624139 4.203808 3.808524 2.400011 1.385445 7 C 6.384320 4.978442 4.289304 2.790699 2.410613 8 C 6.017426 4.714372 3.758146 2.416032 2.775875 9 C 4.759879 3.555007 2.465566 1.391669 2.394123 10 H 4.797045 3.823182 2.601425 2.123431 3.362722 11 H 6.885953 5.646577 4.608675 3.394808 3.857357 12 H 7.444217 6.028802 5.370477 3.871511 3.377092 13 N 6.574027 5.198765 5.047687 3.761071 2.493399 14 O 6.462773 5.199274 5.226966 4.159916 2.800217 15 O 7.618040 6.219384 6.035488 4.669391 3.517886 16 N 3.850180 2.634764 2.968152 2.480952 1.478987 17 O 3.784651 2.849655 3.157235 2.998284 2.284536 18 O 4.157739 3.048817 3.700540 3.288957 2.285308 19 O 2.651817 2.241076 1.199173 2.372203 3.602712 20 H 1.085105 2.014967 3.207155 4.363858 4.675063 21 H 1.088633 2.071427 2.614970 3.997358 4.597399 22 H 1.088574 2.072923 2.636379 4.038775 4.850386 6 7 8 9 10 6 C 0.000000 7 C 1.382701 0.000000 8 C 2.388140 1.385328 0.000000 9 C 2.750672 2.397282 1.384684 0.000000 10 H 3.832882 3.387697 2.156038 1.082560 0.000000 11 H 3.369975 2.140677 1.081499 2.143609 2.492279 12 H 2.124202 1.081347 2.163916 3.391553 4.304455 13 N 1.474507 2.443415 3.719838 4.223216 5.305248 14 O 2.294105 3.471050 4.629203 4.895165 5.949695 15 O 2.289964 2.720523 4.096001 4.886015 5.951557 16 N 2.485475 3.762789 4.254849 3.751765 4.602450 17 O 3.301633 4.516838 4.909902 4.285867 5.024071 18 O 3.010188 4.298450 4.909075 4.500391 5.354007 19 O 4.752566 5.009347 4.209779 2.833612 2.508345 20 H 6.014029 6.917400 6.717216 5.549505 5.704444 21 H 5.977827 6.739302 6.345773 5.060918 5.046909 22 H 6.165635 6.748832 6.198131 4.888328 4.716824 11 12 13 14 15 11 H 0.000000 12 H 2.499893 0.000000 13 N 4.581789 2.606944 0.000000 14 O 5.559077 3.732896 1.208680 0.000000 15 O 4.763523 2.411104 1.210582 2.156535 0.000000 16 N 5.336331 4.609256 2.900104 2.617982 4.033555 17 O 5.968426 5.366250 3.641861 3.076090 4.841473 18 O 5.969961 5.036748 3.118073 2.849557 4.064578 19 O 4.869680 6.074788 6.064165 6.267051 7.030401 20 H 7.638679 7.939290 6.780673 6.563695 7.808525 21 H 7.201675 7.805945 6.913854 6.696504 8.027837 22 H 6.955341 7.812593 7.240870 7.269791 8.215621 16 17 18 19 20 16 N 0.000000 17 O 1.205447 0.000000 18 O 1.205671 2.161413 0.000000 19 O 4.098854 4.103571 4.887097 0.000000 20 H 3.976325 3.939310 4.009576 3.703741 0.000000 21 H 4.159222 3.779516 4.677745 2.652455 1.790956 22 H 4.685953 4.750937 4.951333 2.634537 1.792486 21 22 21 H 0.000000 22 H 1.779468 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 3.807490 -0.985345 0.441636 2 8 0 2.439561 -0.561918 0.486684 3 6 0 2.184486 0.606639 -0.085101 4 6 0 0.723853 0.952763 -0.051938 5 6 0 -0.300391 0.015958 -0.043588 6 6 0 -1.618467 0.436245 0.030517 7 6 0 -1.936971 1.779806 0.103038 8 6 0 -0.919610 2.719499 0.070056 9 6 0 0.398966 2.305484 -0.015371 10 1 0 1.212239 3.019262 -0.047684 11 1 0 -1.158009 3.773721 0.107783 12 1 0 -2.978907 2.061913 0.167039 13 7 0 -2.733985 -0.526494 -0.023542 14 8 0 -2.541777 -1.561253 -0.617880 15 8 0 -3.768692 -0.190579 0.507542 16 7 0 0.021835 -1.426212 -0.104569 17 8 0 0.476877 -1.827803 -1.146089 18 8 0 -0.182153 -2.062559 0.898973 19 8 0 3.011009 1.343443 -0.545530 20 1 0 3.825961 -1.957189 0.923952 21 1 0 4.135765 -1.058247 -0.593759 22 1 0 4.433257 -0.271469 0.974356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411648 0.4479281 0.3261015 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 1138.8323841208 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.81D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000004 0.000003 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) = -869.042482882 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000016295 -0.000004815 -0.000005647 2 8 0.000003275 -0.000007359 -0.000002013 3 6 0.000015432 0.000000032 -0.000000940 4 6 -0.000007943 -0.000000898 0.000008553 5 6 -0.000001803 0.000001577 -0.000016837 6 6 -0.000002088 0.000002046 0.000010423 7 6 -0.000023709 0.000004247 0.000005674 8 6 -0.000001456 0.000001718 -0.000003020 9 6 0.000004431 -0.000002928 0.000016220 10 1 0.000001676 -0.000003051 0.000009959 11 1 -0.000009141 0.000001659 0.000015110 12 1 -0.000014327 0.000003415 0.000004809 13 7 -0.000006665 0.000006645 -0.000006249 14 8 -0.000013736 0.000006651 -0.000007522 15 8 -0.000020876 0.000007713 -0.000001825 16 7 -0.000001900 0.000009330 -0.000006357 17 8 0.000004391 -0.000000337 -0.000009474 18 8 -0.000001181 -0.000002726 -0.000008596 19 8 0.000010506 -0.000005475 0.000007149 20 1 0.000015514 -0.000004835 -0.000005252 21 1 0.000016650 -0.000005424 -0.000004780 22 1 0.000016656 -0.000007185 0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023709 RMS 0.000008822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009177 RMS 0.000002350 Search for a local minimum. Step number 24 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.67D-08 DEPred=-9.40D-09 R= 1.77D+00 Trust test= 1.77D+00 RLast= 2.47D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 -1 0 0 ITU= -1 1 0 0 Eigenvalues --- 0.00093 0.00238 0.00423 0.01576 0.02055 Eigenvalues --- 0.02240 0.02354 0.02709 0.02791 0.02823 Eigenvalues --- 0.02858 0.02861 0.03018 0.04339 0.07000 Eigenvalues --- 0.10441 0.10789 0.11768 0.13020 0.15547 Eigenvalues --- 0.15855 0.16002 0.16038 0.16060 0.16296 Eigenvalues --- 0.21722 0.22153 0.23636 0.24236 0.24736 Eigenvalues --- 0.25054 0.25292 0.25794 0.26280 0.27007 Eigenvalues --- 0.30151 0.31965 0.32036 0.32410 0.33216 Eigenvalues --- 0.33279 0.33764 0.34405 0.35842 0.37567 Eigenvalues --- 0.40387 0.44124 0.47458 0.50088 0.52027 Eigenvalues --- 0.54127 0.55454 0.57236 0.62200 0.70346 Eigenvalues --- 0.87891 0.93900 0.95137 0.95544 0.96818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.99433775D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97918 0.17042 -0.27633 0.14272 -0.01598 Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70736 0.00000 0.00000 0.00000 0.00001 2.70737 R2 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R3 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 R4 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R5 2.50524 0.00001 0.00000 0.00001 0.00001 2.50525 R6 2.83733 0.00000 0.00001 0.00000 0.00001 2.83734 R7 2.26611 0.00000 0.00000 0.00000 0.00000 2.26610 R8 2.62308 0.00000 -0.00001 0.00000 -0.00001 2.62306 R9 2.62987 0.00000 0.00000 0.00001 0.00001 2.62989 R10 2.61811 0.00001 0.00001 0.00001 0.00002 2.61813 R11 2.79488 0.00000 0.00000 0.00000 -0.00001 2.79488 R12 2.61293 -0.00001 -0.00001 -0.00001 -0.00002 2.61291 R13 2.78641 0.00000 0.00000 0.00000 0.00000 2.78642 R14 2.61789 0.00001 0.00001 0.00001 0.00002 2.61791 R15 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R16 2.61667 -0.00001 -0.00001 -0.00001 -0.00002 2.61665 R17 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R18 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R19 2.28407 0.00000 0.00000 0.00000 0.00000 2.28408 R20 2.28767 0.00000 0.00000 0.00000 0.00000 2.28767 R21 2.27796 0.00000 -0.00001 0.00000 -0.00001 2.27795 R22 2.27839 0.00000 0.00001 0.00000 0.00001 2.27840 A1 1.84105 0.00000 -0.00001 0.00000 -0.00001 1.84104 A2 1.91518 0.00000 0.00000 0.00000 0.00000 1.91518 A3 1.91736 0.00000 0.00000 0.00000 0.00001 1.91736 A4 1.93654 0.00000 0.00000 0.00000 0.00000 1.93654 A5 1.93910 0.00000 0.00000 0.00000 0.00000 1.93910 A6 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A7 2.01602 0.00000 -0.00001 0.00001 0.00000 2.01602 A8 1.96151 0.00000 -0.00001 0.00000 -0.00001 1.96150 A9 2.18288 0.00000 0.00001 0.00001 0.00001 2.18289 A10 2.13808 0.00000 0.00000 -0.00001 -0.00001 2.13808 A11 2.16806 0.00000 -0.00001 0.00001 0.00001 2.16807 A12 2.03953 -0.00001 0.00000 -0.00002 -0.00002 2.03951 A13 2.07555 0.00000 0.00001 0.00000 0.00001 2.07556 A14 2.09162 0.00000 0.00000 -0.00001 -0.00001 2.09161 A15 2.09103 0.00000 0.00001 0.00001 0.00002 2.09105 A16 2.10051 0.00000 -0.00001 -0.00001 -0.00001 2.10050 A17 2.11382 0.00000 0.00000 0.00000 -0.00001 2.11381 A18 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A19 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 A20 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 A21 2.06981 0.00000 0.00001 0.00000 0.00001 2.06981 A22 2.13183 0.00000 -0.00001 -0.00001 -0.00001 2.13182 A23 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A24 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A25 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A26 2.11129 0.00000 0.00000 0.00000 0.00000 2.11128 A27 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05412 A28 2.11775 0.00000 0.00000 0.00001 0.00001 2.11776 A29 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A30 2.03685 0.00000 0.00001 0.00000 0.00001 2.03687 A31 2.20086 -0.00001 -0.00001 0.00000 -0.00001 2.20084 A32 2.02943 0.00000 0.00002 -0.00001 0.00001 2.02944 A33 2.03027 0.00000 -0.00002 0.00000 -0.00002 2.03025 A34 2.22332 0.00000 0.00000 0.00001 0.00001 2.22333 D1 -3.11539 0.00000 0.00012 -0.00006 0.00006 -3.11532 D2 -1.02833 0.00000 0.00012 -0.00007 0.00006 -1.02828 D3 1.07657 0.00000 0.00012 -0.00006 0.00006 1.07663 D4 3.09687 0.00000 -0.00003 0.00000 -0.00004 3.09683 D5 -0.08457 0.00000 -0.00003 0.00001 -0.00003 -0.08460 D6 -0.50347 0.00000 -0.00006 0.00004 -0.00001 -0.50349 D7 2.62760 0.00000 -0.00009 0.00006 -0.00003 2.62756 D8 2.67679 0.00000 -0.00005 0.00003 -0.00002 2.67677 D9 -0.47532 0.00000 -0.00009 0.00005 -0.00004 -0.47536 D10 3.10597 0.00000 -0.00002 0.00002 -0.00001 3.10596 D11 -0.02836 0.00000 -0.00002 0.00001 -0.00001 -0.02838 D12 -0.02490 0.00000 0.00001 0.00000 0.00001 -0.02488 D13 3.12396 0.00000 0.00002 -0.00001 0.00001 3.12396 D14 -3.09682 0.00000 0.00003 -0.00001 0.00002 -3.09680 D15 0.03608 0.00000 0.00004 -0.00002 0.00002 0.03610 D16 0.03483 0.00000 0.00000 0.00001 0.00000 0.03483 D17 -3.11546 0.00000 0.00000 0.00000 0.00000 -3.11545 D18 -0.00524 0.00000 -0.00002 -0.00001 -0.00003 -0.00527 D19 3.08975 0.00000 -0.00002 -0.00001 -0.00003 3.08971 D20 3.12905 0.00000 -0.00002 0.00000 -0.00002 3.12903 D21 -0.05915 0.00000 -0.00003 0.00000 -0.00002 -0.05917 D22 -1.20407 0.00000 0.00003 0.00000 0.00004 -1.20403 D23 1.91934 0.00000 0.00004 -0.00001 0.00003 1.91937 D24 1.94482 0.00000 0.00004 -0.00001 0.00003 1.94485 D25 -1.21495 0.00000 0.00005 -0.00002 0.00002 -1.21493 D26 0.02591 0.00000 0.00001 0.00001 0.00002 0.02593 D27 -3.13358 0.00000 0.00002 0.00001 0.00003 -3.13355 D28 -3.07079 0.00000 0.00002 0.00001 0.00003 -3.07076 D29 0.05291 0.00000 0.00002 0.00001 0.00004 0.05295 D30 -0.47857 0.00000 -0.00005 -0.00001 -0.00005 -0.47863 D31 2.69164 0.00000 -0.00005 0.00000 -0.00005 2.69159 D32 2.61802 0.00000 -0.00005 -0.00001 -0.00006 2.61797 D33 -0.49495 0.00000 -0.00005 0.00000 -0.00006 -0.49500 D34 -0.01602 0.00000 0.00000 0.00000 -0.00001 -0.01603 D35 3.12202 0.00000 0.00000 -0.00002 -0.00002 3.12200 D36 -3.13906 0.00000 -0.00001 -0.00001 -0.00002 -3.13907 D37 -0.00101 0.00000 -0.00001 -0.00002 -0.00003 -0.00105 D38 -0.01438 0.00000 0.00000 0.00000 -0.00001 -0.01438 D39 3.13623 0.00000 -0.00001 0.00000 -0.00001 3.13622 D40 3.13077 0.00000 0.00000 0.00001 0.00001 3.13079 D41 -0.00180 0.00000 -0.00001 0.00002 0.00001 -0.00179 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-9.261558D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3257 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5014 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1992 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3881 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3917 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3854 -DE/DX = 0.0 ! ! R11 R(5,16) 1.479 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3827 -DE/DX = 0.0 ! ! R13 R(6,13) 1.4745 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3847 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0815 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2087 -DE/DX = 0.0 ! ! R20 R(13,15) 1.2106 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2054 -DE/DX = 0.0 ! ! R22 R(16,18) 1.2057 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.4845 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.7319 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.8565 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9554 -DE/DX = 0.0 ! ! A5 A(20,1,22) 111.1023 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.6342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5096 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.3861 -DE/DX = 0.0 ! ! A9 A(2,3,19) 125.0699 -DE/DX = 0.0 ! ! A10 A(4,3,19) 122.5032 -DE/DX = 0.0 ! ! A11 A(3,4,5) 124.2206 -DE/DX = 0.0 ! ! A12 A(3,4,9) 116.8566 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.92 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8409 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.8073 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.3505 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.1129 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.3133 -DE/DX = 0.0 ! ! A19 A(7,6,13) 117.5224 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2554 -DE/DX = 0.0 ! ! A21 A(6,7,12) 118.5913 -DE/DX = 0.0 ! ! A22 A(8,7,12) 122.145 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.8662 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.9005 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.233 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.9677 -DE/DX = 0.0 ! ! A27 A(4,9,10) 117.6925 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.3379 -DE/DX = 0.0 ! ! A29 A(6,13,14) 117.1739 -DE/DX = 0.0 ! ! A30 A(6,13,15) 116.7031 -DE/DX = 0.0 ! ! A31 A(14,13,15) 126.0999 -DE/DX = 0.0 ! ! A32 A(5,16,17) 116.2776 -DE/DX = 0.0 ! ! A33 A(5,16,18) 116.3258 -DE/DX = 0.0 ! ! A34 A(17,16,18) 127.387 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -178.4985 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -58.9192 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.6828 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 177.4376 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) -4.8457 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -28.8469 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 150.5501 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 153.3689 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -27.2341 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.9588 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) -1.6252 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.4265 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 178.9895 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -177.4346 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 2.0672 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.9958 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -178.5025 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.3002 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 177.0294 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 179.2815 -DE/DX = 0.0 ! ! D21 D(16,5,6,13) -3.3889 -DE/DX = 0.0 ! ! D22 D(4,5,16,17) -68.9882 -DE/DX = 0.0 ! ! D23 D(4,5,16,18) 109.9702 -DE/DX = 0.0 ! ! D24 D(6,5,16,17) 111.43 -DE/DX = 0.0 ! ! D25 D(6,5,16,18) -69.6117 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 1.4845 -DE/DX = 0.0 ! ! D27 D(5,6,7,12) -179.5407 -DE/DX = 0.0 ! ! D28 D(13,6,7,8) -175.943 -DE/DX = 0.0 ! ! D29 D(13,6,7,12) 3.0318 -DE/DX = 0.0 ! ! D30 D(5,6,13,14) -27.4203 -DE/DX = 0.0 ! ! D31 D(5,6,13,15) 154.2196 -DE/DX = 0.0 ! ! D32 D(7,6,13,14) 150.0017 -DE/DX = 0.0 ! ! D33 D(7,6,13,15) -28.3584 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -0.9179 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 178.8788 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) -179.8548 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) -0.058 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) -0.8239 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 179.6926 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 179.3801 -DE/DX = 0.0 ! ! D41 D(11,8,9,10) -0.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030624 -0.184219 0.017748 2 8 0 0.170308 -0.424719 1.415724 3 6 0 1.274310 0.097061 1.931915 4 6 0 1.383992 -0.144194 3.409790 5 6 0 0.296339 -0.290227 4.259751 6 6 0 0.502561 -0.552440 5.604435 7 6 0 1.779258 -0.678700 6.120154 8 6 0 2.868282 -0.509273 5.280836 9 6 0 2.668154 -0.235826 3.938255 10 1 0 3.501696 -0.094232 3.262167 11 1 0 3.871572 -0.587734 5.676934 12 1 0 1.892876 -0.890989 7.174353 13 7 0 -0.626194 -0.649376 6.548197 14 8 0 -1.626298 -0.026532 6.278451 15 8 0 -0.451031 -1.323433 7.538386 16 7 0 -1.076924 -0.174166 3.723021 17 8 0 -1.417142 0.923941 3.360372 18 8 0 -1.721911 -1.191894 3.679843 19 8 0 2.126019 0.664187 1.306635 20 1 0 -0.979502 -0.652189 -0.223264 21 1 0 -0.066468 0.887612 -0.169374 22 1 0 0.781972 -0.628439 -0.554397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432673 0.000000 3 C 2.333668 1.325717 0.000000 4 C 3.675418 2.351175 1.501449 0.000000 5 C 4.255906 2.849993 2.554455 1.388074 0.000000 6 C 5.624139 4.203808 3.808524 2.400011 1.385445 7 C 6.384320 4.978442 4.289304 2.790699 2.410613 8 C 6.017426 4.714372 3.758146 2.416032 2.775875 9 C 4.759879 3.555007 2.465566 1.391669 2.394123 10 H 4.797045 3.823182 2.601425 2.123431 3.362722 11 H 6.885953 5.646577 4.608675 3.394808 3.857357 12 H 7.444217 6.028802 5.370477 3.871511 3.377092 13 N 6.574027 5.198765 5.047687 3.761071 2.493399 14 O 6.462773 5.199274 5.226966 4.159916 2.800217 15 O 7.618040 6.219384 6.035488 4.669391 3.517886 16 N 3.850180 2.634764 2.968152 2.480952 1.478987 17 O 3.784651 2.849655 3.157235 2.998284 2.284536 18 O 4.157739 3.048817 3.700540 3.288957 2.285308 19 O 2.651817 2.241076 1.199173 2.372203 3.602712 20 H 1.085105 2.014967 3.207155 4.363858 4.675063 21 H 1.088633 2.071427 2.614970 3.997358 4.597399 22 H 1.088574 2.072923 2.636379 4.038775 4.850386 6 7 8 9 10 6 C 0.000000 7 C 1.382701 0.000000 8 C 2.388140 1.385328 0.000000 9 C 2.750672 2.397282 1.384684 0.000000 10 H 3.832882 3.387697 2.156038 1.082560 0.000000 11 H 3.369975 2.140677 1.081499 2.143609 2.492279 12 H 2.124202 1.081347 2.163916 3.391553 4.304455 13 N 1.474507 2.443415 3.719838 4.223216 5.305248 14 O 2.294105 3.471050 4.629203 4.895165 5.949695 15 O 2.289964 2.720523 4.096001 4.886015 5.951557 16 N 2.485475 3.762789 4.254849 3.751765 4.602450 17 O 3.301633 4.516838 4.909902 4.285867 5.024071 18 O 3.010188 4.298450 4.909075 4.500391 5.354007 19 O 4.752566 5.009347 4.209779 2.833612 2.508345 20 H 6.014029 6.917400 6.717216 5.549505 5.704444 21 H 5.977827 6.739302 6.345773 5.060918 5.046909 22 H 6.165635 6.748832 6.198131 4.888328 4.716824 11 12 13 14 15 11 H 0.000000 12 H 2.499893 0.000000 13 N 4.581789 2.606944 0.000000 14 O 5.559077 3.732896 1.208680 0.000000 15 O 4.763523 2.411104 1.210582 2.156535 0.000000 16 N 5.336331 4.609256 2.900104 2.617982 4.033555 17 O 5.968426 5.366250 3.641861 3.076090 4.841473 18 O 5.969961 5.036748 3.118073 2.849557 4.064578 19 O 4.869680 6.074788 6.064165 6.267051 7.030401 20 H 7.638679 7.939290 6.780673 6.563695 7.808525 21 H 7.201675 7.805945 6.913854 6.696504 8.027837 22 H 6.955341 7.812593 7.240870 7.269791 8.215621 16 17 18 19 20 16 N 0.000000 17 O 1.205447 0.000000 18 O 1.205671 2.161413 0.000000 19 O 4.098854 4.103571 4.887097 0.000000 20 H 3.976325 3.939310 4.009576 3.703741 0.000000 21 H 4.159222 3.779516 4.677745 2.652455 1.790956 22 H 4.685953 4.750937 4.951333 2.634537 1.792486 21 22 21 H 0.000000 22 H 1.779468 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 3.807490 -0.985345 0.441636 2 8 0 2.439561 -0.561918 0.486684 3 6 0 2.184486 0.606639 -0.085101 4 6 0 0.723853 0.952763 -0.051938 5 6 0 -0.300391 0.015958 -0.043588 6 6 0 -1.618467 0.436245 0.030517 7 6 0 -1.936971 1.779806 0.103038 8 6 0 -0.919610 2.719499 0.070056 9 6 0 0.398966 2.305484 -0.015371 10 1 0 1.212239 3.019262 -0.047684 11 1 0 -1.158009 3.773721 0.107783 12 1 0 -2.978907 2.061913 0.167039 13 7 0 -2.733985 -0.526494 -0.023542 14 8 0 -2.541777 -1.561253 -0.617880 15 8 0 -3.768692 -0.190579 0.507542 16 7 0 0.021835 -1.426212 -0.104569 17 8 0 0.476877 -1.827803 -1.146089 18 8 0 -0.182153 -2.062559 0.898973 19 8 0 3.011009 1.343443 -0.545530 20 1 0 3.825961 -1.957189 0.923952 21 1 0 4.135765 -1.058247 -0.593759 22 1 0 4.433257 -0.271469 0.974356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411648 0.4479281 0.3261015 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70105 -19.68937 -19.68790 -19.68574 -19.68558 Alpha occ. eigenvalues -- -19.64552 -15.03050 -15.02652 -10.71068 -10.66116 Alpha occ. eigenvalues -- -10.65322 -10.61965 -10.61001 -10.60955 -10.60450 Alpha occ. eigenvalues -- -10.60054 -1.40562 -1.39839 -1.27415 -1.21811 Alpha occ. eigenvalues -- -1.21543 -1.17909 -1.05412 -0.95553 -0.94972 Alpha occ. eigenvalues -- -0.87182 -0.84834 -0.81172 -0.76225 -0.72143 Alpha occ. eigenvalues -- -0.69947 -0.68047 -0.66376 -0.66050 -0.64648 Alpha occ. eigenvalues -- -0.63783 -0.62807 -0.62435 -0.60052 -0.59478 Alpha occ. eigenvalues -- -0.59117 -0.57182 -0.52954 -0.51827 -0.49937 Alpha occ. eigenvalues -- -0.49267 -0.48445 -0.45937 -0.42411 -0.42187 Alpha occ. eigenvalues -- -0.41533 -0.41437 -0.40728 -0.40456 -0.39421 Alpha occ. eigenvalues -- -0.39362 -0.36912 -0.36417 Alpha virt. eigenvalues -- -0.07912 -0.06164 -0.03667 -0.00419 -0.00267 Alpha virt. eigenvalues -- 0.01202 0.02159 0.02602 0.03336 0.04466 Alpha virt. eigenvalues -- 0.04703 0.05245 0.05398 0.05484 0.06877 Alpha virt. eigenvalues -- 0.07861 0.08544 0.08953 0.09791 0.10771 Alpha virt. eigenvalues -- 0.11124 0.11360 0.12335 0.12726 0.13169 Alpha virt. eigenvalues -- 0.13631 0.13720 0.14703 0.15341 0.16083 Alpha virt. eigenvalues -- 0.16529 0.17251 0.18292 0.18670 0.18703 Alpha virt. eigenvalues -- 0.19086 0.19382 0.20238 0.20433 0.20632 Alpha virt. eigenvalues -- 0.20971 0.21343 0.21723 0.22394 0.22879 Alpha virt. eigenvalues -- 0.23299 0.23824 0.24396 0.24939 0.25683 Alpha virt. eigenvalues -- 0.26272 0.26508 0.27174 0.28005 0.28498 Alpha virt. eigenvalues -- 0.29234 0.29620 0.30247 0.30753 0.30949 Alpha virt. eigenvalues -- 0.31820 0.31915 0.32582 0.33153 0.33829 Alpha virt. eigenvalues -- 0.34155 0.34730 0.35392 0.35773 0.36873 Alpha virt. eigenvalues -- 0.37518 0.37798 0.37969 0.38656 0.39928 Alpha virt. eigenvalues -- 0.40945 0.41327 0.42053 0.42671 0.44009 Alpha virt. eigenvalues -- 0.44474 0.44883 0.45389 0.46238 0.47324 Alpha virt. eigenvalues -- 0.48771 0.49199 0.50494 0.51389 0.52443 Alpha virt. eigenvalues -- 0.52953 0.53559 0.54463 0.55340 0.56041 Alpha virt. eigenvalues -- 0.56966 0.57492 0.59110 0.59476 0.59727 Alpha virt. eigenvalues -- 0.62075 0.62531 0.63437 0.63574 0.64578 Alpha virt. eigenvalues -- 0.65999 0.66511 0.67253 0.68561 0.69722 Alpha virt. eigenvalues -- 0.70477 0.71311 0.71977 0.73251 0.74248 Alpha virt. eigenvalues -- 0.74310 0.75490 0.76448 0.78234 0.78431 Alpha virt. eigenvalues -- 0.79908 0.80044 0.80554 0.81624 0.83182 Alpha virt. eigenvalues -- 0.84007 0.84517 0.85295 0.86159 0.87766 Alpha virt. eigenvalues -- 0.88494 0.88718 0.89484 0.92121 0.92805 Alpha virt. eigenvalues -- 0.94182 0.95305 0.96319 0.97911 0.98889 Alpha virt. eigenvalues -- 1.00973 1.02104 1.02665 1.03538 1.04851 Alpha virt. eigenvalues -- 1.07894 1.08808 1.09383 1.10263 1.11757 Alpha virt. eigenvalues -- 1.11890 1.13371 1.14424 1.14591 1.16546 Alpha virt. eigenvalues -- 1.17421 1.18245 1.18635 1.19317 1.20105 Alpha virt. eigenvalues -- 1.20618 1.21360 1.22165 1.23090 1.23850 Alpha virt. eigenvalues -- 1.25180 1.26152 1.26431 1.27557 1.28228 Alpha virt. eigenvalues -- 1.29168 1.29811 1.31225 1.32824 1.33013 Alpha virt. eigenvalues -- 1.33746 1.34524 1.35702 1.36644 1.38049 Alpha virt. eigenvalues -- 1.38818 1.41887 1.42428 1.42898 1.46977 Alpha virt. eigenvalues -- 1.48028 1.50403 1.51327 1.52776 1.53313 Alpha virt. eigenvalues -- 1.55036 1.56520 1.58070 1.59778 1.60575 Alpha virt. eigenvalues -- 1.62962 1.63453 1.65779 1.65967 1.67064 Alpha virt. eigenvalues -- 1.69153 1.69795 1.71667 1.73443 1.73683 Alpha virt. eigenvalues -- 1.74361 1.77371 1.78412 1.79505 1.79823 Alpha virt. eigenvalues -- 1.82247 1.83374 1.84790 1.84954 1.86914 Alpha virt. eigenvalues -- 1.89125 1.90630 1.91532 1.93438 1.94980 Alpha virt. eigenvalues -- 1.97355 1.99885 2.01049 2.02824 2.03937 Alpha virt. eigenvalues -- 2.05275 2.09814 2.14131 2.16883 2.18123 Alpha virt. eigenvalues -- 2.19173 2.20635 2.21635 2.24375 2.26537 Alpha virt. eigenvalues -- 2.29324 2.30109 2.31898 2.33641 2.36848 Alpha virt. eigenvalues -- 2.37628 2.38348 2.41803 2.50555 2.52682 Alpha virt. eigenvalues -- 2.53960 2.55557 2.58616 2.60602 2.62047 Alpha virt. eigenvalues -- 2.62428 2.65093 2.67656 2.68238 2.70085 Alpha virt. eigenvalues -- 2.71536 2.72533 2.74413 2.74904 2.76980 Alpha virt. eigenvalues -- 2.77532 2.78688 2.82273 2.87767 2.90618 Alpha virt. eigenvalues -- 2.96368 3.01122 3.02143 3.03584 3.07304 Alpha virt. eigenvalues -- 3.09144 3.11809 3.14392 3.14517 3.16768 Alpha virt. eigenvalues -- 3.19367 3.21328 3.22015 3.23866 3.25989 Alpha virt. eigenvalues -- 3.28636 3.30356 3.32971 3.34731 3.38052 Alpha virt. eigenvalues -- 3.39236 3.42277 3.43173 3.44057 3.44903 Alpha virt. eigenvalues -- 3.46597 3.49022 3.50095 3.52425 3.53278 Alpha virt. eigenvalues -- 3.55433 3.56077 3.57186 3.57507 3.59883 Alpha virt. eigenvalues -- 3.61628 3.62879 3.66157 3.69630 3.70615 Alpha virt. eigenvalues -- 3.73656 3.75743 3.78277 3.79837 3.81844 Alpha virt. eigenvalues -- 3.86304 3.88092 3.91071 3.91189 3.94286 Alpha virt. eigenvalues -- 3.95756 3.99353 4.01031 4.03918 4.05939 Alpha virt. eigenvalues -- 4.15664 4.19350 4.21756 4.26233 4.32248 Alpha virt. eigenvalues -- 4.38146 4.46957 4.51094 4.58396 4.60462 Alpha virt. eigenvalues -- 4.73723 4.78068 4.79460 4.83036 4.84898 Alpha virt. eigenvalues -- 4.87399 4.95582 4.96006 5.00214 5.05554 Alpha virt. eigenvalues -- 5.07044 5.10409 5.13623 5.14827 5.15981 Alpha virt. eigenvalues -- 5.17094 5.18917 5.23644 5.25122 5.29359 Alpha virt. eigenvalues -- 5.35047 5.42432 5.48088 5.48872 5.51308 Alpha virt. eigenvalues -- 5.60052 5.89063 6.05960 6.07719 6.19098 Alpha virt. eigenvalues -- 6.40268 6.42616 6.73640 6.74461 6.77344 Alpha virt. eigenvalues -- 6.78214 6.79749 6.80781 6.81874 6.84488 Alpha virt. eigenvalues -- 6.86270 6.88161 6.91977 6.92647 6.94154 Alpha virt. eigenvalues -- 6.97144 6.99111 7.02114 7.02957 7.04762 Alpha virt. eigenvalues -- 7.06970 7.12197 7.13412 7.16888 7.19452 Alpha virt. eigenvalues -- 7.23349 7.25014 7.25156 7.26403 7.28857 Alpha virt. eigenvalues -- 7.40625 7.46539 23.69679 24.02162 24.07068 Alpha virt. eigenvalues -- 24.07486 24.15218 24.19126 24.20673 24.32599 Alpha virt. eigenvalues -- 35.62710 35.72956 50.03757 50.06412 50.09233 Alpha virt. eigenvalues -- 50.12685 50.13396 50.14678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086597 0.153702 0.138467 -0.166915 -0.200038 -0.019823 2 O 0.153702 8.278134 0.079904 0.036540 -0.026689 -0.010769 3 C 0.138467 0.079904 10.009621 -1.573972 -0.906338 -1.283943 4 C -0.166915 0.036540 -1.573972 13.784822 -5.443797 -1.549977 5 C -0.200038 -0.026689 -0.906338 -5.443797 22.833822 1.276428 6 C -0.019823 -0.010769 -1.283943 -1.549977 1.276428 10.900861 7 C 0.007537 -0.003238 0.113186 1.881993 -5.558929 -3.098780 8 C -0.008064 -0.005347 -0.280081 -0.980106 2.146588 -0.391956 9 C 0.024280 -0.012124 -1.016225 -0.673667 -7.120822 0.394623 10 H 0.001150 0.001388 0.061782 -0.028013 -0.012442 -0.011037 11 H 0.000019 0.000043 0.004642 0.014876 -0.012794 0.008552 12 H 0.000001 0.000011 0.003554 0.005678 0.028158 -0.007155 13 N -0.000206 -0.000016 0.014449 -0.128121 0.045431 -0.244597 14 O 0.000221 0.000438 0.029101 0.133984 -0.044066 -0.136918 15 O -0.000021 -0.000101 0.007737 -0.009021 0.035880 0.025301 16 N -0.008770 -0.004995 -0.423506 0.315265 -0.880260 0.277063 17 O 0.011071 -0.019770 0.043309 0.175953 -0.302086 -0.011881 18 O -0.001808 0.004702 0.145625 -0.231960 0.490958 -0.171628 19 O -0.011622 -0.074616 0.360217 -0.154301 -0.183729 0.005679 20 H 0.399946 -0.053055 -0.002201 0.019309 0.004788 0.001255 21 H 0.417604 -0.042389 0.011611 0.011301 -0.020928 0.001092 22 H 0.435853 -0.047653 0.012227 -0.017836 0.024406 -0.001100 7 8 9 10 11 12 1 C 0.007537 -0.008064 0.024280 0.001150 0.000019 0.000001 2 O -0.003238 -0.005347 -0.012124 0.001388 0.000043 0.000011 3 C 0.113186 -0.280081 -1.016225 0.061782 0.004642 0.003554 4 C 1.881993 -0.980106 -0.673667 -0.028013 0.014876 0.005678 5 C -5.558929 2.146588 -7.120822 -0.012442 -0.012794 0.028158 6 C -3.098780 -0.391956 0.394623 -0.011037 0.008552 -0.007155 7 C 11.653338 -0.905711 1.327069 0.004082 -0.004527 0.360979 8 C -0.905711 7.145254 -0.706444 -0.045526 0.358930 -0.016516 9 C 1.327069 -0.706444 13.282287 0.378841 -0.021147 -0.019524 10 H 0.004082 -0.045526 0.378841 0.475180 -0.003748 -0.000173 11 H -0.004527 0.358930 -0.021147 -0.003748 0.511582 -0.003803 12 H 0.360979 -0.016516 -0.019524 -0.000173 -0.003803 0.470679 13 N 0.113368 0.009965 0.020364 0.000202 -0.000341 -0.005499 14 O 0.128318 -0.028944 -0.039156 -0.000022 0.000079 -0.000836 15 O -0.151316 0.107506 -0.001425 -0.000003 0.000092 0.007833 16 N 0.159891 -0.016813 0.167494 -0.000689 0.000076 -0.000822 17 O 0.036550 -0.021484 0.148837 0.000112 -0.000006 0.000089 18 O -0.017782 0.012980 -0.125190 0.000143 -0.000014 0.000122 19 O 0.022666 0.027153 0.212060 0.005616 0.000052 -0.000002 20 H 0.000153 0.000246 0.001807 -0.000002 0.000000 0.000000 21 H 0.000769 -0.000361 0.002291 0.000006 0.000000 0.000000 22 H -0.000938 -0.000647 -0.021870 0.000055 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000206 0.000221 -0.000021 -0.008770 0.011071 -0.001808 2 O -0.000016 0.000438 -0.000101 -0.004995 -0.019770 0.004702 3 C 0.014449 0.029101 0.007737 -0.423506 0.043309 0.145625 4 C -0.128121 0.133984 -0.009021 0.315265 0.175953 -0.231960 5 C 0.045431 -0.044066 0.035880 -0.880260 -0.302086 0.490958 6 C -0.244597 -0.136918 0.025301 0.277063 -0.011881 -0.171628 7 C 0.113368 0.128318 -0.151316 0.159891 0.036550 -0.017782 8 C 0.009965 -0.028944 0.107506 -0.016813 -0.021484 0.012980 9 C 0.020364 -0.039156 -0.001425 0.167494 0.148837 -0.125190 10 H 0.000202 -0.000022 -0.000003 -0.000689 0.000112 0.000143 11 H -0.000341 0.000079 0.000092 0.000076 -0.000006 -0.000014 12 H -0.005499 -0.000836 0.007833 -0.000822 0.000089 0.000122 13 N 6.671603 0.244777 0.246645 -0.112941 0.027902 0.031519 14 O 0.244777 7.896454 -0.036249 0.010232 -0.016157 -0.001605 15 O 0.246645 -0.036249 7.881384 0.005859 0.002157 -0.007270 16 N -0.112941 0.010232 0.005859 7.050445 0.219590 0.191456 17 O 0.027902 -0.016157 0.002157 0.219590 7.826451 -0.042050 18 O 0.031519 -0.001605 -0.007270 0.191456 -0.042050 7.833717 19 O -0.000078 0.000018 -0.000012 0.008189 0.000804 -0.001015 20 H 0.000003 0.000001 0.000000 0.000168 -0.000577 0.000576 21 H -0.000051 0.000003 0.000000 0.002831 -0.001176 -0.000021 22 H 0.000013 -0.000001 0.000000 -0.001973 -0.000168 0.000164 19 20 21 22 1 C -0.011622 0.399946 0.417604 0.435853 2 O -0.074616 -0.053055 -0.042389 -0.047653 3 C 0.360217 -0.002201 0.011611 0.012227 4 C -0.154301 0.019309 0.011301 -0.017836 5 C -0.183729 0.004788 -0.020928 0.024406 6 C 0.005679 0.001255 0.001092 -0.001100 7 C 0.022666 0.000153 0.000769 -0.000938 8 C 0.027153 0.000246 -0.000361 -0.000647 9 C 0.212060 0.001807 0.002291 -0.021870 10 H 0.005616 -0.000002 0.000006 0.000055 11 H 0.000052 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 13 N -0.000078 0.000003 -0.000051 0.000013 14 O 0.000018 0.000001 0.000003 -0.000001 15 O -0.000012 0.000000 0.000000 0.000000 16 N 0.008189 0.000168 0.002831 -0.001973 17 O 0.000804 -0.000577 -0.001176 -0.000168 18 O -0.001015 0.000576 -0.000021 0.000164 19 O 8.213949 0.003233 -0.006112 -0.010474 20 H 0.003233 0.493256 -0.021738 -0.022196 21 H -0.006112 -0.021738 0.489763 -0.029107 22 H -0.010474 -0.022196 -0.029107 0.504085 Mulliken charges: 1 1 C -0.259181 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173541 6 C 0.048711 7 C -0.068677 8 C -0.400620 9 C -0.202360 10 H 0.173098 11 H 0.147436 12 H 0.177226 13 N 0.065609 14 O -0.139672 15 O -0.114977 16 N 0.042209 17 O -0.077471 18 O -0.111616 19 O -0.417673 20 H 0.175028 21 H 0.184613 22 H 0.177158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277617 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173541 6 C 0.048711 7 C 0.108548 8 C -0.253184 9 C -0.029262 13 N 0.065609 14 O -0.139672 15 O -0.114977 16 N 0.042209 17 O -0.077471 18 O -0.111616 19 O -0.417673 Electronic spatial extent (au): = 3247.7123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9859 Y= 4.6980 Z= 1.0362 Tot= 5.2047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1961 YY= -87.5214 ZZ= -93.8582 XY= -14.6952 XZ= 5.4591 YZ= 0.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3376 YY= 3.3372 ZZ= -2.9996 XY= -14.6952 XZ= 5.4591 YZ= 0.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.3535 YYY= 27.2269 ZZZ= -0.3260 XYY= -6.1995 XXY= -18.2945 XXZ= 9.3160 XZZ= 1.9727 YZZ= -7.8883 YYZ= 6.1252 XYZ= 4.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2633.9080 YYYY= -1155.1379 ZZZZ= -214.6797 XXXY= -175.6259 XXXZ= 81.6389 YYYX= -36.0958 YYYZ= 1.6094 ZZZX= 0.0110 ZZZY= -0.9808 XXYY= -628.6650 XXZZ= -466.6986 YYZZ= -263.6506 XXYZ= 3.8299 YYXZ= 6.7035 ZZXY= 4.7919 N-N= 1.138832384121D+03 E-N=-4.312929608842D+03 KE= 8.662791404369D+02 B after Tr= -0.071742 -0.142903 0.022833 Rot= 0.999980 0.002942 -0.003311 -0.004540 Ang= 0.73 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 H,7,B11,6,A10,5,D9,0 N,6,B12,7,A11,8,D10,0 O,13,B13,6,A12,7,D11,0 O,13,B14,6,A13,7,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=1.43267279 B2=1.32571744 B3=1.50144945 B4=1.38807355 B5=1.38544491 B6=1.38270068 B7=1.38532814 B8=1.39166925 B9=1.08255997 B10=1.08149917 B11=1.0813471 B12=1.47450706 B13=1.20867969 B14=1.21058171 B15=1.47898713 B16=1.20544659 B17=1.20567132 B18=1.19917272 B19=1.08510454 B20=1.08863268 B21=1.08857436 A1=115.50957055 A2=112.38609268 A3=124.2206293 A4=119.84093599 A5=121.11288647 A6=119.25541801 A7=118.92004802 A8=117.69247094 A9=120.23299529 A10=118.59125527 A11=117.52244401 A12=117.173872 A13=116.70314167 A14=120.35046829 A15=116.27762051 A16=116.32581972 A17=122.50317245 A18=105.48451507 A19=109.7318645 A20=109.85650848 D1=177.43762361 D2=-28.84687096 D3=177.95883557 D4=-0.3001734 D5=1.4844584 D6=-1.42653801 D7=-178.50247177 D8=179.38009088 D9=-179.54071875 D10=-175.9430239 D11=150.00172148 D12=-28.35838645 D13=179.28153211 D14=111.42999023 D15=-69.61169012 D16=153.36894905 D17=-178.4984683 D18=-58.91917858 D19=61.68278195 1\1\GINC-COMPUTE-0-1\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, m-2,3-dinitromethyl benzoate\\0,1\C,-0.0018956442,-0.1578137827,0.0171 078269\O,0.1990370654,-0.3983131413,1.4150840205\C,1.3030386356,0.1234 670216,1.9312746024\C,1.4127212095,-0.1177881696,3.4091501473\C,0.3250 682126,-0.2638216389,4.259110955\C,0.5312902075,-0.5260344995,5.603794 745\C,1.8079865185,-0.6522946373,6.1195137473\C,2.8970108008,-0.482867 3732,5.2801958255\C,2.6968832535,-0.2094200873,3.9376146516\H,3.530425 1016,-0.067826389,3.2615264105\H,3.9003006892,-0.5613285196,5.67629391 69\H,1.9216044967,-0.8645833389,7.1737129787\N,-0.5974648359,-0.622970 6407,6.5475566313\O,-1.5975689487,-0.0001261547,6.2778102559\O,-0.4223 019706,-1.2970271596,7.5377454266\N,-1.0481954084,-0.147760368,3.72238 03423\O,-1.3884129548,0.9503468718,3.3597317679\O,-1.6931820024,-1.165 4888729,3.6792025324\O,2.1547476837,0.6905928934,1.3059945403\H,-0.950 7734462,-0.6257836256,-0.2239046375\H,-0.0377396338,0.9140172518,-0.17 0013915\H,0.8107008564,-0.6020339359,-0.5550368379\\Version=EM64L-G09R evD.01\State=1-A\HF=-869.0424829\RMSD=4.227e-09\RMSF=8.822e-06\Dipole= 1.9552771,-0.3065738,-0.5253187\Quadrupole=-0.9959825,-3.2987759,4.294 7584,-2.3370666,10.5139741,3.2120423\PG=C01 [X(C8H6N2O6)]\\@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 17 hours 54 minutes 46.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:06:01 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-13362/124406/Gau-5270.chk" ---------------------------------- 11. o,m-2,3-dinitromethyl benzoate ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0306244367,-0.1842193338,0.0177481358 O,0,0.1703082729,-0.4247186924,1.4157243294 C,0,1.2743098431,0.0970614705,1.9319149113 C,0,1.383992417,-0.1441937207,3.4097904562 C,0,0.2963394202,-0.29022719,4.2597512639 C,0,0.5025614151,-0.5524400506,5.6044350539 C,0,1.779257726,-0.6787001884,6.1201540562 C,0,2.8682820084,-0.5092729243,5.2808361344 C,0,2.6681544611,-0.2358256384,3.9382549605 H,0,3.5016963091,-0.0942319401,3.2621667194 H,0,3.8715718967,-0.5877340707,5.6769342258 H,0,1.8928757042,-0.89098889,7.1743532876 N,0,-0.6261936283,-0.6493761918,6.5481969403 O,0,-1.6262977412,-0.0265317058,6.2784505648 O,0,-0.451030763,-1.3234327107,7.5383857356 N,0,-1.0769242008,-0.1741659191,3.7230206512 O,0,-1.4171417472,0.9239413207,3.3603720768 O,0,-1.7219107949,-1.191894424,3.6798428414 O,0,2.1260188913,0.6641873423,1.3066348492 H,0,-0.9795022386,-0.6521891767,-0.2232643286 H,0,-0.0664684262,0.8876117007,-0.1693736061 H,0,0.781972064,-0.628439487,-0.554396529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3257 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5014 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1992 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3881 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3917 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3854 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.479 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3827 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.4745 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3853 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3847 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2087 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.2106 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2054 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.2057 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.4845 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.7319 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.8565 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.9554 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 111.1023 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.6342 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.5096 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 112.3861 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 125.0699 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 122.5032 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 124.2206 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 116.8566 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.92 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.8409 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 119.8073 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.3505 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.1129 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.3133 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 117.5224 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.2554 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 118.5913 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 122.145 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.8662 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 119.9005 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 120.233 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 120.9677 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 117.6925 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.3379 calculate D2E/DX2 analytically ! ! A29 A(6,13,14) 117.1739 calculate D2E/DX2 analytically ! ! A30 A(6,13,15) 116.7031 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 126.0999 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 116.2776 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 116.3258 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 127.387 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -178.4985 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -58.9192 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 61.6828 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 177.4376 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) -4.8457 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -28.8469 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 150.5501 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 153.3689 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -27.2341 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 177.9588 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,16) -1.6252 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -1.4265 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,16) 178.9895 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -177.4346 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 2.0672 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 1.9958 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -178.5025 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.3002 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 177.0294 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) 179.2815 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,13) -3.3889 calculate D2E/DX2 analytically ! ! D22 D(4,5,16,17) -68.9882 calculate D2E/DX2 analytically ! ! D23 D(4,5,16,18) 109.9702 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,17) 111.43 calculate D2E/DX2 analytically ! ! D25 D(6,5,16,18) -69.6117 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 1.4845 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,12) -179.5407 calculate D2E/DX2 analytically ! ! D28 D(13,6,7,8) -175.943 calculate D2E/DX2 analytically ! ! D29 D(13,6,7,12) 3.0318 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,14) -27.4203 calculate D2E/DX2 analytically ! ! D31 D(5,6,13,15) 154.2196 calculate D2E/DX2 analytically ! ! D32 D(7,6,13,14) 150.0017 calculate D2E/DX2 analytically ! ! D33 D(7,6,13,15) -28.3584 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -0.9179 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,11) 178.8788 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,9) -179.8548 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,11) -0.058 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,4) -0.8239 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,10) 179.6926 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,4) 179.3801 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,10) -0.1034 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 -0.030624 -0.184219 0.017748 2 8 0 0.170308 -0.424719 1.415724 3 6 0 1.274310 0.097061 1.931915 4 6 0 1.383992 -0.144194 3.409790 5 6 0 0.296339 -0.290227 4.259751 6 6 0 0.502561 -0.552440 5.604435 7 6 0 1.779258 -0.678700 6.120154 8 6 0 2.868282 -0.509273 5.280836 9 6 0 2.668154 -0.235826 3.938255 10 1 0 3.501696 -0.094232 3.262167 11 1 0 3.871572 -0.587734 5.676934 12 1 0 1.892876 -0.890989 7.174353 13 7 0 -0.626194 -0.649376 6.548197 14 8 0 -1.626298 -0.026532 6.278451 15 8 0 -0.451031 -1.323433 7.538386 16 7 0 -1.076924 -0.174166 3.723021 17 8 0 -1.417142 0.923941 3.360372 18 8 0 -1.721911 -1.191894 3.679843 19 8 0 2.126019 0.664187 1.306635 20 1 0 -0.979502 -0.652189 -0.223264 21 1 0 -0.066468 0.887612 -0.169374 22 1 0 0.781972 -0.628439 -0.554397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432673 0.000000 3 C 2.333668 1.325717 0.000000 4 C 3.675418 2.351175 1.501449 0.000000 5 C 4.255906 2.849993 2.554455 1.388074 0.000000 6 C 5.624139 4.203808 3.808524 2.400011 1.385445 7 C 6.384320 4.978442 4.289304 2.790699 2.410613 8 C 6.017426 4.714372 3.758146 2.416032 2.775875 9 C 4.759879 3.555007 2.465566 1.391669 2.394123 10 H 4.797045 3.823182 2.601425 2.123431 3.362722 11 H 6.885953 5.646577 4.608675 3.394808 3.857357 12 H 7.444217 6.028802 5.370477 3.871511 3.377092 13 N 6.574027 5.198765 5.047687 3.761071 2.493399 14 O 6.462773 5.199274 5.226966 4.159916 2.800217 15 O 7.618040 6.219384 6.035488 4.669391 3.517886 16 N 3.850180 2.634764 2.968152 2.480952 1.478987 17 O 3.784651 2.849655 3.157235 2.998284 2.284536 18 O 4.157739 3.048817 3.700540 3.288957 2.285308 19 O 2.651817 2.241076 1.199173 2.372203 3.602712 20 H 1.085105 2.014967 3.207155 4.363858 4.675063 21 H 1.088633 2.071427 2.614970 3.997358 4.597399 22 H 1.088574 2.072923 2.636379 4.038775 4.850386 6 7 8 9 10 6 C 0.000000 7 C 1.382701 0.000000 8 C 2.388140 1.385328 0.000000 9 C 2.750672 2.397282 1.384684 0.000000 10 H 3.832882 3.387697 2.156038 1.082560 0.000000 11 H 3.369975 2.140677 1.081499 2.143609 2.492279 12 H 2.124202 1.081347 2.163916 3.391553 4.304455 13 N 1.474507 2.443415 3.719838 4.223216 5.305248 14 O 2.294105 3.471050 4.629203 4.895165 5.949695 15 O 2.289964 2.720523 4.096001 4.886015 5.951557 16 N 2.485475 3.762789 4.254849 3.751765 4.602450 17 O 3.301633 4.516838 4.909902 4.285867 5.024071 18 O 3.010188 4.298450 4.909075 4.500391 5.354007 19 O 4.752566 5.009347 4.209779 2.833612 2.508345 20 H 6.014029 6.917400 6.717216 5.549505 5.704444 21 H 5.977827 6.739302 6.345773 5.060918 5.046909 22 H 6.165635 6.748832 6.198131 4.888328 4.716824 11 12 13 14 15 11 H 0.000000 12 H 2.499893 0.000000 13 N 4.581789 2.606944 0.000000 14 O 5.559077 3.732896 1.208680 0.000000 15 O 4.763523 2.411104 1.210582 2.156535 0.000000 16 N 5.336331 4.609256 2.900104 2.617982 4.033555 17 O 5.968426 5.366250 3.641861 3.076090 4.841473 18 O 5.969961 5.036748 3.118073 2.849557 4.064578 19 O 4.869680 6.074788 6.064165 6.267051 7.030401 20 H 7.638679 7.939290 6.780673 6.563695 7.808525 21 H 7.201675 7.805945 6.913854 6.696504 8.027837 22 H 6.955341 7.812593 7.240870 7.269791 8.215621 16 17 18 19 20 16 N 0.000000 17 O 1.205447 0.000000 18 O 1.205671 2.161413 0.000000 19 O 4.098854 4.103571 4.887097 0.000000 20 H 3.976325 3.939310 4.009576 3.703741 0.000000 21 H 4.159222 3.779516 4.677745 2.652455 1.790956 22 H 4.685953 4.750937 4.951333 2.634537 1.792486 21 22 21 H 0.000000 22 H 1.779468 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 3.807490 -0.985345 0.441636 2 8 0 2.439561 -0.561918 0.486684 3 6 0 2.184486 0.606639 -0.085101 4 6 0 0.723853 0.952763 -0.051938 5 6 0 -0.300391 0.015958 -0.043588 6 6 0 -1.618467 0.436245 0.030517 7 6 0 -1.936971 1.779806 0.103038 8 6 0 -0.919610 2.719499 0.070056 9 6 0 0.398966 2.305484 -0.015371 10 1 0 1.212239 3.019262 -0.047684 11 1 0 -1.158009 3.773721 0.107783 12 1 0 -2.978907 2.061913 0.167039 13 7 0 -2.733985 -0.526494 -0.023542 14 8 0 -2.541777 -1.561253 -0.617880 15 8 0 -3.768692 -0.190579 0.507542 16 7 0 0.021835 -1.426212 -0.104569 17 8 0 0.476877 -1.827803 -1.146089 18 8 0 -0.182153 -2.062559 0.898973 19 8 0 3.011009 1.343443 -0.545530 20 1 0 3.825961 -1.957189 0.923952 21 1 0 4.135765 -1.058247 -0.593759 22 1 0 4.433257 -0.271469 0.974356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9411648 0.4479281 0.3261015 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 1138.8323841208 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= 1.43D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.81D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124406/Gau-5270.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) = -869.042482882 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 466 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 466 NOA= 58 NOB= 58 NVA= 408 NVB= 408 **** Warning!!: The largest alpha MO coefficient is 0.17546001D+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= 3.43D-14 1.45D-09 XBig12= 9.87D+01 4.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.43D-14 1.45D-09 XBig12= 2.32D+01 1.04D+00. 66 vectors produced by pass 2 Test12= 3.43D-14 1.45D-09 XBig12= 6.37D-01 8.95D-02. 66 vectors produced by pass 3 Test12= 3.43D-14 1.45D-09 XBig12= 9.83D-03 8.89D-03. 66 vectors produced by pass 4 Test12= 3.43D-14 1.45D-09 XBig12= 1.36D-04 1.07D-03. 66 vectors produced by pass 5 Test12= 3.43D-14 1.45D-09 XBig12= 1.30D-06 1.06D-04. 62 vectors produced by pass 6 Test12= 3.43D-14 1.45D-09 XBig12= 8.45D-09 8.55D-06. 36 vectors produced by pass 7 Test12= 3.43D-14 1.45D-09 XBig12= 4.34D-11 4.60D-07. 8 vectors produced by pass 8 Test12= 3.43D-14 1.45D-09 XBig12= 4.20D-13 4.64D-08. 8 vectors produced by pass 9 Test12= 3.43D-14 1.45D-09 XBig12= 1.69D-13 4.54D-08. 8 vectors produced by pass 10 Test12= 3.43D-14 1.45D-09 XBig12= 2.00D-14 1.37D-08. 8 vectors produced by pass 11 Test12= 3.43D-14 1.45D-09 XBig12= 2.97D-15 4.63D-09. 8 vectors produced by pass 12 Test12= 3.43D-14 1.45D-09 XBig12= 1.36D-15 3.43D-09. 7 vectors produced by pass 13 Test12= 3.43D-14 1.45D-09 XBig12= 2.70D-15 5.09D-09. 7 vectors produced by pass 14 Test12= 3.43D-14 1.45D-09 XBig12= 3.75D-15 6.16D-09. 7 vectors produced by pass 15 Test12= 3.43D-14 1.45D-09 XBig12= 2.51D-15 4.15D-09. 7 vectors produced by pass 16 Test12= 3.43D-14 1.45D-09 XBig12= 7.04D-15 7.54D-09. 7 vectors produced by pass 17 Test12= 3.43D-14 1.45D-09 XBig12= 3.21D-15 5.47D-09. 7 vectors produced by pass 18 Test12= 3.43D-14 1.45D-09 XBig12= 2.59D-15 3.73D-09. 7 vectors produced by pass 19 Test12= 3.43D-14 1.45D-09 XBig12= 5.32D-15 5.61D-09. 7 vectors produced by pass 20 Test12= 3.43D-14 1.45D-09 XBig12= 5.97D-15 7.51D-09. 6 vectors produced by pass 21 Test12= 3.43D-14 1.45D-09 XBig12= 1.35D-15 3.22D-09. 6 vectors produced by pass 22 Test12= 3.43D-14 1.45D-09 XBig12= 3.19D-15 4.11D-09. 5 vectors produced by pass 23 Test12= 3.43D-14 1.45D-09 XBig12= 2.37D-15 4.27D-09. 5 vectors produced by pass 24 Test12= 3.43D-14 1.45D-09 XBig12= 4.85D-15 6.65D-09. 5 vectors produced by pass 25 Test12= 3.43D-14 1.45D-09 XBig12= 1.79D-15 3.51D-09. 5 vectors produced by pass 26 Test12= 3.43D-14 1.45D-09 XBig12= 4.06D-15 5.13D-09. 5 vectors produced by pass 27 Test12= 3.43D-14 1.45D-09 XBig12= 1.65D-15 3.66D-09. 5 vectors produced by pass 28 Test12= 3.43D-14 1.45D-09 XBig12= 2.85D-15 5.57D-09. 5 vectors produced by pass 29 Test12= 3.43D-14 1.45D-09 XBig12= 4.55D-15 4.56D-09. 5 vectors produced by pass 30 Test12= 3.43D-14 1.45D-09 XBig12= 2.57D-15 3.69D-09. 5 vectors produced by pass 31 Test12= 3.43D-14 1.45D-09 XBig12= 2.67D-15 4.23D-09. 5 vectors produced by pass 32 Test12= 3.43D-14 1.45D-09 XBig12= 5.09D-15 5.64D-09. 5 vectors produced by pass 33 Test12= 3.43D-14 1.45D-09 XBig12= 1.80D-15 3.28D-09. 5 vectors produced by pass 34 Test12= 3.43D-14 1.45D-09 XBig12= 3.17D-15 5.58D-09. 5 vectors produced by pass 35 Test12= 3.43D-14 1.45D-09 XBig12= 1.54D-15 2.35D-09. 5 vectors produced by pass 36 Test12= 3.43D-14 1.45D-09 XBig12= 2.31D-15 4.35D-09. 5 vectors produced by pass 37 Test12= 3.43D-14 1.45D-09 XBig12= 2.26D-15 3.60D-09. 5 vectors produced by pass 38 Test12= 3.43D-14 1.45D-09 XBig12= 1.01D-15 2.10D-09. 5 vectors produced by pass 39 Test12= 3.43D-14 1.45D-09 XBig12= 1.91D-15 3.58D-09. 5 vectors produced by pass 40 Test12= 3.43D-14 1.45D-09 XBig12= 1.68D-15 2.83D-09. 5 vectors produced by pass 41 Test12= 3.43D-14 1.45D-09 XBig12= 2.67D-15 4.01D-09. 4 vectors produced by pass 42 Test12= 3.43D-14 1.45D-09 XBig12= 1.23D-15 2.31D-09. 4 vectors produced by pass 43 Test12= 3.43D-14 1.45D-09 XBig12= 1.79D-15 2.61D-09. 4 vectors produced by pass 44 Test12= 3.43D-14 1.45D-09 XBig12= 1.99D-15 3.36D-09. 4 vectors produced by pass 45 Test12= 3.43D-14 1.45D-09 XBig12= 1.06D-15 1.89D-09. 2 vectors produced by pass 46 Test12= 3.43D-14 1.45D-09 XBig12= 9.26D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 715 with 69 vectors. Isotropic polarizability for W= 0.000000 128.33 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70105 -19.68937 -19.68790 -19.68574 -19.68558 Alpha occ. eigenvalues -- -19.64552 -15.03050 -15.02652 -10.71068 -10.66116 Alpha occ. eigenvalues -- -10.65322 -10.61965 -10.61001 -10.60955 -10.60450 Alpha occ. eigenvalues -- -10.60054 -1.40562 -1.39839 -1.27415 -1.21811 Alpha occ. eigenvalues -- -1.21543 -1.17909 -1.05412 -0.95553 -0.94972 Alpha occ. eigenvalues -- -0.87182 -0.84834 -0.81172 -0.76225 -0.72143 Alpha occ. eigenvalues -- -0.69947 -0.68047 -0.66376 -0.66050 -0.64648 Alpha occ. eigenvalues -- -0.63783 -0.62807 -0.62435 -0.60052 -0.59478 Alpha occ. eigenvalues -- -0.59117 -0.57182 -0.52954 -0.51827 -0.49937 Alpha occ. eigenvalues -- -0.49267 -0.48445 -0.45937 -0.42411 -0.42187 Alpha occ. eigenvalues -- -0.41533 -0.41437 -0.40728 -0.40456 -0.39421 Alpha occ. eigenvalues -- -0.39362 -0.36912 -0.36417 Alpha virt. eigenvalues -- -0.07912 -0.06164 -0.03667 -0.00419 -0.00267 Alpha virt. eigenvalues -- 0.01202 0.02159 0.02602 0.03336 0.04466 Alpha virt. eigenvalues -- 0.04703 0.05245 0.05398 0.05484 0.06877 Alpha virt. eigenvalues -- 0.07861 0.08544 0.08953 0.09791 0.10771 Alpha virt. eigenvalues -- 0.11124 0.11360 0.12335 0.12726 0.13169 Alpha virt. eigenvalues -- 0.13631 0.13720 0.14703 0.15341 0.16083 Alpha virt. eigenvalues -- 0.16529 0.17251 0.18292 0.18670 0.18703 Alpha virt. eigenvalues -- 0.19086 0.19382 0.20238 0.20433 0.20632 Alpha virt. eigenvalues -- 0.20971 0.21343 0.21723 0.22394 0.22879 Alpha virt. eigenvalues -- 0.23299 0.23824 0.24396 0.24939 0.25683 Alpha virt. eigenvalues -- 0.26272 0.26508 0.27174 0.28005 0.28498 Alpha virt. eigenvalues -- 0.29234 0.29620 0.30247 0.30753 0.30949 Alpha virt. eigenvalues -- 0.31820 0.31915 0.32582 0.33153 0.33829 Alpha virt. eigenvalues -- 0.34155 0.34730 0.35392 0.35773 0.36873 Alpha virt. eigenvalues -- 0.37518 0.37798 0.37969 0.38656 0.39928 Alpha virt. eigenvalues -- 0.40945 0.41327 0.42053 0.42671 0.44009 Alpha virt. eigenvalues -- 0.44474 0.44883 0.45389 0.46238 0.47324 Alpha virt. eigenvalues -- 0.48771 0.49199 0.50494 0.51389 0.52443 Alpha virt. eigenvalues -- 0.52953 0.53559 0.54463 0.55340 0.56041 Alpha virt. eigenvalues -- 0.56966 0.57492 0.59110 0.59476 0.59727 Alpha virt. eigenvalues -- 0.62075 0.62531 0.63437 0.63574 0.64578 Alpha virt. eigenvalues -- 0.65999 0.66511 0.67253 0.68561 0.69722 Alpha virt. eigenvalues -- 0.70477 0.71311 0.71977 0.73251 0.74248 Alpha virt. eigenvalues -- 0.74310 0.75490 0.76448 0.78234 0.78431 Alpha virt. eigenvalues -- 0.79908 0.80044 0.80554 0.81624 0.83182 Alpha virt. eigenvalues -- 0.84007 0.84517 0.85295 0.86159 0.87766 Alpha virt. eigenvalues -- 0.88494 0.88718 0.89484 0.92121 0.92805 Alpha virt. eigenvalues -- 0.94182 0.95305 0.96319 0.97911 0.98889 Alpha virt. eigenvalues -- 1.00973 1.02104 1.02665 1.03538 1.04851 Alpha virt. eigenvalues -- 1.07894 1.08808 1.09383 1.10263 1.11757 Alpha virt. eigenvalues -- 1.11890 1.13371 1.14424 1.14591 1.16546 Alpha virt. eigenvalues -- 1.17421 1.18245 1.18635 1.19317 1.20105 Alpha virt. eigenvalues -- 1.20618 1.21360 1.22165 1.23090 1.23850 Alpha virt. eigenvalues -- 1.25180 1.26152 1.26431 1.27557 1.28228 Alpha virt. eigenvalues -- 1.29168 1.29811 1.31225 1.32824 1.33013 Alpha virt. eigenvalues -- 1.33746 1.34524 1.35702 1.36644 1.38049 Alpha virt. eigenvalues -- 1.38818 1.41887 1.42428 1.42898 1.46977 Alpha virt. eigenvalues -- 1.48028 1.50403 1.51327 1.52776 1.53313 Alpha virt. eigenvalues -- 1.55036 1.56520 1.58070 1.59778 1.60575 Alpha virt. eigenvalues -- 1.62962 1.63453 1.65779 1.65967 1.67064 Alpha virt. eigenvalues -- 1.69153 1.69795 1.71667 1.73443 1.73683 Alpha virt. eigenvalues -- 1.74361 1.77371 1.78412 1.79505 1.79823 Alpha virt. eigenvalues -- 1.82247 1.83374 1.84790 1.84954 1.86914 Alpha virt. eigenvalues -- 1.89125 1.90630 1.91532 1.93438 1.94980 Alpha virt. eigenvalues -- 1.97355 1.99885 2.01049 2.02824 2.03937 Alpha virt. eigenvalues -- 2.05275 2.09814 2.14131 2.16883 2.18123 Alpha virt. eigenvalues -- 2.19173 2.20635 2.21635 2.24375 2.26537 Alpha virt. eigenvalues -- 2.29324 2.30109 2.31898 2.33641 2.36848 Alpha virt. eigenvalues -- 2.37628 2.38348 2.41803 2.50555 2.52682 Alpha virt. eigenvalues -- 2.53960 2.55557 2.58616 2.60602 2.62047 Alpha virt. eigenvalues -- 2.62428 2.65093 2.67656 2.68238 2.70085 Alpha virt. eigenvalues -- 2.71536 2.72533 2.74413 2.74904 2.76980 Alpha virt. eigenvalues -- 2.77532 2.78688 2.82273 2.87767 2.90618 Alpha virt. eigenvalues -- 2.96368 3.01122 3.02143 3.03584 3.07304 Alpha virt. eigenvalues -- 3.09144 3.11809 3.14392 3.14517 3.16768 Alpha virt. eigenvalues -- 3.19367 3.21328 3.22015 3.23866 3.25989 Alpha virt. eigenvalues -- 3.28636 3.30356 3.32971 3.34731 3.38052 Alpha virt. eigenvalues -- 3.39236 3.42277 3.43173 3.44057 3.44903 Alpha virt. eigenvalues -- 3.46597 3.49022 3.50095 3.52425 3.53278 Alpha virt. eigenvalues -- 3.55433 3.56077 3.57186 3.57507 3.59883 Alpha virt. eigenvalues -- 3.61628 3.62879 3.66157 3.69630 3.70615 Alpha virt. eigenvalues -- 3.73656 3.75743 3.78277 3.79837 3.81844 Alpha virt. eigenvalues -- 3.86304 3.88092 3.91071 3.91189 3.94286 Alpha virt. eigenvalues -- 3.95756 3.99353 4.01031 4.03918 4.05939 Alpha virt. eigenvalues -- 4.15664 4.19350 4.21756 4.26233 4.32248 Alpha virt. eigenvalues -- 4.38146 4.46957 4.51094 4.58396 4.60462 Alpha virt. eigenvalues -- 4.73723 4.78068 4.79460 4.83036 4.84898 Alpha virt. eigenvalues -- 4.87399 4.95582 4.96006 5.00214 5.05554 Alpha virt. eigenvalues -- 5.07044 5.10409 5.13623 5.14827 5.15981 Alpha virt. eigenvalues -- 5.17094 5.18917 5.23644 5.25122 5.29359 Alpha virt. eigenvalues -- 5.35047 5.42432 5.48088 5.48872 5.51308 Alpha virt. eigenvalues -- 5.60052 5.89063 6.05960 6.07719 6.19098 Alpha virt. eigenvalues -- 6.40268 6.42616 6.73640 6.74461 6.77344 Alpha virt. eigenvalues -- 6.78214 6.79749 6.80781 6.81874 6.84488 Alpha virt. eigenvalues -- 6.86270 6.88161 6.91977 6.92647 6.94154 Alpha virt. eigenvalues -- 6.97144 6.99111 7.02114 7.02957 7.04762 Alpha virt. eigenvalues -- 7.06970 7.12197 7.13412 7.16888 7.19452 Alpha virt. eigenvalues -- 7.23349 7.25014 7.25156 7.26403 7.28857 Alpha virt. eigenvalues -- 7.40625 7.46539 23.69679 24.02162 24.07068 Alpha virt. eigenvalues -- 24.07486 24.15218 24.19126 24.20673 24.32599 Alpha virt. eigenvalues -- 35.62710 35.72956 50.03757 50.06412 50.09233 Alpha virt. eigenvalues -- 50.12685 50.13396 50.14678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086597 0.153702 0.138467 -0.166915 -0.200037 -0.019823 2 O 0.153702 8.278134 0.079904 0.036540 -0.026689 -0.010769 3 C 0.138467 0.079904 10.009621 -1.573972 -0.906338 -1.283943 4 C -0.166915 0.036540 -1.573972 13.784821 -5.443796 -1.549977 5 C -0.200037 -0.026689 -0.906338 -5.443796 22.833820 1.276428 6 C -0.019823 -0.010769 -1.283943 -1.549977 1.276428 10.900861 7 C 0.007537 -0.003238 0.113186 1.881993 -5.558929 -3.098779 8 C -0.008064 -0.005347 -0.280081 -0.980106 2.146588 -0.391955 9 C 0.024280 -0.012124 -1.016225 -0.673667 -7.120821 0.394623 10 H 0.001150 0.001388 0.061782 -0.028013 -0.012442 -0.011037 11 H 0.000019 0.000043 0.004642 0.014876 -0.012794 0.008552 12 H 0.000001 0.000011 0.003554 0.005678 0.028158 -0.007155 13 N -0.000206 -0.000016 0.014449 -0.128121 0.045431 -0.244597 14 O 0.000221 0.000438 0.029101 0.133984 -0.044066 -0.136918 15 O -0.000021 -0.000101 0.007737 -0.009021 0.035880 0.025301 16 N -0.008770 -0.004995 -0.423506 0.315265 -0.880260 0.277063 17 O 0.011071 -0.019770 0.043309 0.175953 -0.302086 -0.011881 18 O -0.001808 0.004702 0.145625 -0.231960 0.490958 -0.171628 19 O -0.011622 -0.074616 0.360217 -0.154301 -0.183729 0.005679 20 H 0.399946 -0.053055 -0.002201 0.019309 0.004788 0.001255 21 H 0.417604 -0.042389 0.011611 0.011301 -0.020928 0.001092 22 H 0.435853 -0.047653 0.012227 -0.017836 0.024406 -0.001100 7 8 9 10 11 12 1 C 0.007537 -0.008064 0.024280 0.001150 0.000019 0.000001 2 O -0.003238 -0.005347 -0.012124 0.001388 0.000043 0.000011 3 C 0.113186 -0.280081 -1.016225 0.061782 0.004642 0.003554 4 C 1.881993 -0.980106 -0.673667 -0.028013 0.014876 0.005678 5 C -5.558929 2.146588 -7.120821 -0.012442 -0.012794 0.028158 6 C -3.098779 -0.391955 0.394623 -0.011037 0.008552 -0.007155 7 C 11.653338 -0.905711 1.327069 0.004082 -0.004527 0.360979 8 C -0.905711 7.145254 -0.706444 -0.045526 0.358930 -0.016516 9 C 1.327069 -0.706444 13.282286 0.378841 -0.021147 -0.019524 10 H 0.004082 -0.045526 0.378841 0.475180 -0.003748 -0.000173 11 H -0.004527 0.358930 -0.021147 -0.003748 0.511582 -0.003803 12 H 0.360979 -0.016516 -0.019524 -0.000173 -0.003803 0.470679 13 N 0.113368 0.009965 0.020364 0.000202 -0.000341 -0.005499 14 O 0.128318 -0.028944 -0.039156 -0.000022 0.000079 -0.000836 15 O -0.151316 0.107506 -0.001425 -0.000003 0.000092 0.007833 16 N 0.159891 -0.016813 0.167494 -0.000689 0.000076 -0.000822 17 O 0.036550 -0.021484 0.148837 0.000112 -0.000006 0.000089 18 O -0.017782 0.012980 -0.125190 0.000143 -0.000014 0.000122 19 O 0.022666 0.027153 0.212060 0.005616 0.000052 -0.000002 20 H 0.000153 0.000246 0.001807 -0.000002 0.000000 0.000000 21 H 0.000769 -0.000361 0.002291 0.000006 0.000000 0.000000 22 H -0.000938 -0.000647 -0.021870 0.000055 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000206 0.000221 -0.000021 -0.008770 0.011071 -0.001808 2 O -0.000016 0.000438 -0.000101 -0.004995 -0.019770 0.004702 3 C 0.014449 0.029101 0.007737 -0.423506 0.043309 0.145625 4 C -0.128121 0.133984 -0.009021 0.315265 0.175953 -0.231960 5 C 0.045431 -0.044066 0.035880 -0.880260 -0.302086 0.490958 6 C -0.244597 -0.136918 0.025301 0.277063 -0.011881 -0.171628 7 C 0.113368 0.128318 -0.151316 0.159891 0.036550 -0.017782 8 C 0.009965 -0.028944 0.107506 -0.016813 -0.021484 0.012980 9 C 0.020364 -0.039156 -0.001425 0.167494 0.148837 -0.125190 10 H 0.000202 -0.000022 -0.000003 -0.000689 0.000112 0.000143 11 H -0.000341 0.000079 0.000092 0.000076 -0.000006 -0.000014 12 H -0.005499 -0.000836 0.007833 -0.000822 0.000089 0.000122 13 N 6.671603 0.244777 0.246645 -0.112941 0.027902 0.031519 14 O 0.244777 7.896454 -0.036249 0.010232 -0.016157 -0.001605 15 O 0.246645 -0.036249 7.881383 0.005859 0.002157 -0.007270 16 N -0.112941 0.010232 0.005859 7.050445 0.219590 0.191456 17 O 0.027902 -0.016157 0.002157 0.219590 7.826451 -0.042050 18 O 0.031519 -0.001605 -0.007270 0.191456 -0.042050 7.833717 19 O -0.000078 0.000018 -0.000012 0.008189 0.000804 -0.001015 20 H 0.000003 0.000001 0.000000 0.000168 -0.000577 0.000576 21 H -0.000051 0.000003 0.000000 0.002831 -0.001176 -0.000021 22 H 0.000013 -0.000001 0.000000 -0.001973 -0.000168 0.000164 19 20 21 22 1 C -0.011622 0.399946 0.417604 0.435853 2 O -0.074616 -0.053055 -0.042389 -0.047653 3 C 0.360217 -0.002201 0.011611 0.012227 4 C -0.154301 0.019309 0.011301 -0.017836 5 C -0.183729 0.004788 -0.020928 0.024406 6 C 0.005679 0.001255 0.001092 -0.001100 7 C 0.022666 0.000153 0.000769 -0.000938 8 C 0.027153 0.000246 -0.000361 -0.000647 9 C 0.212060 0.001807 0.002291 -0.021870 10 H 0.005616 -0.000002 0.000006 0.000055 11 H 0.000052 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 13 N -0.000078 0.000003 -0.000051 0.000013 14 O 0.000018 0.000001 0.000003 -0.000001 15 O -0.000012 0.000000 0.000000 0.000000 16 N 0.008189 0.000168 0.002831 -0.001973 17 O 0.000804 -0.000577 -0.001176 -0.000168 18 O -0.001015 0.000576 -0.000021 0.000164 19 O 8.213948 0.003233 -0.006112 -0.010474 20 H 0.003233 0.493256 -0.021738 -0.022196 21 H -0.006112 -0.021738 0.489763 -0.029107 22 H -0.010474 -0.022196 -0.029107 0.504085 Mulliken charges: 1 1 C -0.259181 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173541 6 C 0.048711 7 C -0.068677 8 C -0.400620 9 C -0.202360 10 H 0.173098 11 H 0.147436 12 H 0.177226 13 N 0.065609 14 O -0.139672 15 O -0.114976 16 N 0.042209 17 O -0.077471 18 O -0.111616 19 O -0.417673 20 H 0.175028 21 H 0.184613 22 H 0.177158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.277617 2 O -0.254098 3 C 0.450834 4 C 0.577965 5 C -0.173541 6 C 0.048711 7 C 0.108548 8 C -0.253184 9 C -0.029262 13 N 0.065609 14 O -0.139672 15 O -0.114976 16 N 0.042209 17 O -0.077471 18 O -0.111616 19 O -0.417673 APT charges: 1 1 C 0.467945 2 O -0.886585 3 C 1.291737 4 C -0.202653 5 C 0.154387 6 C -0.064346 7 C -0.024639 8 C -0.052955 9 C 0.007264 10 H 0.104326 11 H 0.068172 12 H 0.115297 13 N 1.221395 14 O -0.641241 15 O -0.684296 16 N 1.122642 17 O -0.636665 18 O -0.630092 19 O -0.759099 20 H 0.026279 21 H 0.001332 22 H 0.001793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.497350 2 O -0.886585 3 C 1.291737 4 C -0.202653 5 C 0.154387 6 C -0.064346 7 C 0.090658 8 C 0.015217 9 C 0.111590 13 N 1.221395 14 O -0.641241 15 O -0.684296 16 N 1.122642 17 O -0.636665 18 O -0.630092 19 O -0.759099 Electronic spatial extent (au): = 3247.7123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9859 Y= 4.6980 Z= 1.0362 Tot= 5.2047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1961 YY= -87.5214 ZZ= -93.8582 XY= -14.6952 XZ= 5.4591 YZ= 0.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3376 YY= 3.3372 ZZ= -2.9996 XY= -14.6952 XZ= 5.4591 YZ= 0.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.3534 YYY= 27.2269 ZZZ= -0.3260 XYY= -6.1995 XXY= -18.2944 XXZ= 9.3160 XZZ= 1.9727 YZZ= -7.8883 YYZ= 6.1252 XYZ= 4.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2633.9078 YYYY= -1155.1379 ZZZZ= -214.6797 XXXY= -175.6259 XXXZ= 81.6388 YYYX= -36.0958 YYYZ= 1.6094 ZZZX= 0.0110 ZZZY= -0.9808 XXYY= -628.6650 XXZZ= -466.6986 YYZZ= -263.6506 XXYZ= 3.8299 YYXZ= 6.7035 ZZXY= 4.7919 N-N= 1.138832384121D+03 E-N=-4.312929610680D+03 KE= 8.662791411603D+02 Exact polarizability: 157.050 -4.269 142.204 -8.120 0.953 85.741 Approx polarizability: 186.172 -3.002 186.307 -20.697 3.179 132.543 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 --- -5.1202 -0.0006 -0.0006 -0.0004 3.0083 11.7794 Low frequencies --- 33.4554 55.1080 68.7055 Diagonal vibrational polarizability: 26.2904201 21.9085626 86.6507953 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 -- 32.5535 55.0917 68.6667 Red. masses -- 6.0462 7.7102 8.5752 Frc consts -- 0.0038 0.0138 0.0238 IR Inten -- 2.5359 0.7604 1.3615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.17 0.02 -0.02 -0.18 -0.04 0.04 0.29 2 8 0.00 0.10 0.21 0.05 0.04 0.05 -0.05 0.01 0.10 3 6 -0.02 -0.03 -0.07 -0.02 -0.02 -0.04 -0.01 -0.03 -0.01 4 6 0.00 0.00 -0.02 -0.01 0.00 0.10 -0.01 -0.01 -0.05 5 6 0.00 0.01 0.00 -0.01 0.00 0.08 -0.01 -0.01 -0.04 6 6 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 -0.01 0.01 7 6 0.00 0.00 0.08 0.00 0.00 0.09 0.01 0.00 0.02 8 6 0.00 0.00 0.07 0.00 0.00 0.18 0.01 0.00 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.16 0.00 -0.01 -0.03 10 1 0.00 0.01 -0.01 0.00 0.00 0.17 0.01 -0.01 -0.04 11 1 0.00 0.00 0.10 0.00 0.00 0.24 0.01 0.00 0.00 12 1 0.00 0.00 0.11 -0.01 0.00 0.06 0.01 0.01 0.06 13 7 0.01 0.00 0.00 -0.02 0.02 -0.10 -0.03 0.01 0.10 14 8 -0.03 0.08 -0.16 0.10 -0.07 0.08 0.00 -0.13 0.35 15 8 0.05 -0.08 0.13 -0.16 0.11 -0.42 -0.08 0.15 -0.08 16 7 0.01 0.01 -0.03 0.03 0.01 0.10 0.04 0.01 -0.17 17 8 0.17 0.07 0.01 0.02 0.00 0.10 -0.08 0.12 -0.27 18 8 -0.13 -0.04 -0.10 0.08 0.03 0.12 0.25 -0.08 -0.19 19 8 -0.04 -0.16 -0.31 -0.08 -0.08 -0.24 0.01 -0.08 -0.04 20 1 0.02 0.22 0.54 0.10 0.07 0.00 -0.06 0.13 0.47 21 1 -0.19 -0.37 0.14 -0.22 -0.23 -0.25 0.06 -0.13 0.34 22 1 0.08 0.22 -0.21 0.17 0.06 -0.47 -0.11 0.15 0.23 4 5 6 A A A Frequencies -- 96.4481 121.9458 131.4026 Red. masses -- 3.8946 7.6205 1.2864 Frc consts -- 0.0213 0.0668 0.0131 IR Inten -- 3.9703 1.4236 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.24 0.14 0.13 0.05 -0.19 -0.03 -0.02 0.02 2 8 0.10 -0.03 -0.11 0.11 0.01 0.06 -0.02 0.01 0.01 3 6 0.02 -0.03 -0.07 0.01 0.00 0.09 0.00 0.00 -0.02 4 6 0.01 -0.07 -0.05 0.00 -0.05 0.09 0.00 0.01 -0.02 5 6 -0.01 -0.05 -0.02 -0.01 -0.05 0.07 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 7 6 0.03 -0.01 0.08 0.00 -0.01 -0.13 0.00 0.00 0.03 8 6 0.05 -0.03 0.09 0.01 -0.02 -0.14 0.00 0.00 0.02 9 6 0.03 -0.06 0.01 0.01 -0.04 0.00 0.00 0.01 -0.01 10 1 0.05 -0.08 0.00 0.02 -0.06 0.00 -0.01 0.01 -0.02 11 1 0.08 -0.03 0.14 0.01 -0.02 -0.26 -0.01 0.00 0.03 12 1 0.04 0.01 0.12 0.00 0.00 -0.22 0.00 0.00 0.04 13 7 -0.04 0.03 -0.02 -0.07 0.03 0.06 0.00 0.00 0.01 14 8 -0.07 0.03 -0.03 -0.12 -0.05 0.18 0.01 -0.01 0.03 15 8 -0.05 0.07 -0.05 -0.06 0.16 0.00 -0.01 0.01 -0.02 16 7 -0.06 -0.06 0.00 0.01 -0.04 -0.02 0.02 0.01 0.00 17 8 -0.07 -0.10 0.02 0.29 0.12 0.04 0.08 0.02 0.02 18 8 -0.10 -0.03 0.01 -0.25 -0.20 -0.17 -0.03 0.00 -0.02 19 8 -0.02 0.05 -0.03 -0.04 0.07 0.09 0.00 -0.02 -0.06 20 1 0.29 0.23 0.11 0.27 0.10 -0.10 -0.15 -0.27 -0.47 21 1 0.42 0.35 0.21 -0.11 -0.04 -0.26 0.16 0.50 0.05 22 1 -0.06 0.35 0.29 0.22 0.14 -0.41 -0.10 -0.32 0.51 7 8 9 A A A Frequencies -- 155.9211 180.8754 198.0021 Red. masses -- 4.8856 6.3100 14.3748 Frc consts -- 0.0700 0.1216 0.3320 IR Inten -- 0.2782 0.4727 1.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 -0.05 -0.02 -0.02 0.02 0.03 0.02 0.02 2 8 0.10 0.01 0.14 -0.02 -0.03 -0.08 0.03 0.02 -0.01 3 6 -0.01 -0.04 0.09 0.00 0.00 -0.03 0.05 0.04 0.00 4 6 0.00 -0.03 0.19 0.00 0.00 -0.03 0.07 0.08 0.09 5 6 -0.01 -0.01 0.14 0.01 -0.01 0.23 0.06 0.10 0.08 6 6 -0.01 0.01 0.00 0.01 -0.01 0.30 0.06 0.07 0.00 7 6 -0.01 0.02 -0.16 0.01 0.00 0.20 0.01 0.06 -0.08 8 6 0.01 0.00 -0.13 0.00 0.00 -0.15 0.02 0.06 -0.02 9 6 0.01 -0.02 0.07 -0.01 0.00 -0.29 0.04 0.08 0.08 10 1 0.02 -0.03 0.08 -0.02 0.00 -0.59 0.02 0.10 0.12 11 1 0.02 0.01 -0.27 -0.01 0.01 -0.33 0.01 0.06 -0.06 12 1 -0.01 0.04 -0.31 0.01 0.00 0.27 0.00 0.05 -0.16 13 7 -0.01 0.02 -0.02 0.01 0.01 0.04 0.20 -0.11 0.03 14 8 -0.04 0.06 -0.11 0.11 0.11 -0.11 0.41 -0.18 0.22 15 8 0.01 -0.02 0.06 -0.10 -0.06 -0.13 0.11 -0.21 -0.09 16 7 -0.02 -0.01 0.03 0.00 -0.01 0.08 -0.22 0.06 -0.02 17 8 -0.20 0.08 -0.08 -0.03 0.16 0.01 -0.34 0.04 -0.06 18 8 0.14 -0.09 0.01 0.02 -0.17 -0.02 -0.53 -0.01 -0.12 19 8 -0.08 -0.08 -0.11 0.02 0.02 0.05 0.06 -0.02 -0.08 20 1 0.18 -0.10 -0.41 -0.03 0.03 0.12 0.02 0.02 0.02 21 1 0.11 0.49 -0.08 0.03 -0.12 0.05 0.07 0.04 0.03 22 1 0.10 -0.09 0.21 -0.05 0.04 -0.02 0.01 0.02 0.05 10 11 12 A A A Frequencies -- 217.9225 259.4745 291.5268 Red. masses -- 6.5339 6.2404 8.5047 Frc consts -- 0.1828 0.2475 0.4259 IR Inten -- 0.7780 4.0297 3.2231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.11 0.15 0.10 -0.12 -0.15 0.18 -0.07 2 8 0.06 0.24 0.30 0.07 -0.10 0.18 -0.20 -0.03 0.04 3 6 0.06 0.13 0.08 -0.03 -0.15 0.09 -0.22 -0.04 0.04 4 6 0.03 0.00 -0.10 -0.03 -0.06 -0.10 -0.12 -0.06 -0.01 5 6 0.07 -0.06 -0.07 -0.11 0.05 -0.15 -0.04 -0.09 -0.05 6 6 0.07 -0.06 0.04 -0.11 0.07 -0.02 0.03 0.11 -0.03 7 6 0.05 -0.07 0.16 -0.03 0.07 0.14 0.08 0.13 -0.02 8 6 0.00 -0.03 0.02 0.05 0.01 -0.01 0.10 0.11 0.00 9 6 -0.01 -0.01 -0.15 0.03 -0.04 -0.15 0.03 -0.03 0.01 10 1 -0.02 0.00 -0.23 0.05 -0.07 -0.20 0.14 -0.15 0.03 11 1 -0.02 -0.04 0.06 0.12 0.02 0.04 0.16 0.12 0.01 12 1 0.05 -0.11 0.30 0.00 0.14 0.32 0.08 0.13 -0.01 13 7 0.01 0.01 0.00 -0.05 -0.02 0.01 0.13 0.12 0.01 14 8 -0.06 0.01 -0.02 0.08 -0.01 0.04 0.28 0.13 0.05 15 8 0.01 0.09 -0.04 -0.09 -0.15 0.01 0.11 0.03 0.03 16 7 -0.02 -0.10 -0.05 -0.05 0.11 -0.07 0.01 -0.17 -0.03 17 8 -0.16 -0.21 -0.07 0.04 0.06 -0.02 0.09 -0.20 0.01 18 8 -0.05 -0.04 -0.02 0.01 0.22 0.01 0.07 -0.17 -0.02 19 8 0.06 0.11 0.03 0.00 -0.16 0.13 -0.25 0.00 0.05 20 1 -0.11 -0.12 -0.30 0.39 0.04 -0.24 0.06 0.17 -0.12 21 1 -0.32 0.11 -0.21 -0.05 0.28 -0.20 -0.22 0.30 -0.10 22 1 0.25 -0.26 -0.13 0.14 0.14 -0.18 -0.23 0.27 -0.10 13 14 15 A A A Frequencies -- 338.5823 368.8878 391.1588 Red. masses -- 5.3367 6.7381 8.0002 Frc consts -- 0.3605 0.5402 0.7212 IR Inten -- 5.9279 0.5668 6.8762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.23 -0.10 0.10 -0.09 0.05 0.09 -0.14 0.06 2 8 -0.15 -0.09 -0.01 0.09 -0.07 -0.04 0.09 -0.10 0.00 3 6 -0.04 -0.03 0.04 0.03 -0.01 0.06 -0.09 -0.08 0.08 4 6 0.03 0.12 0.04 -0.01 0.04 0.17 -0.04 -0.05 0.11 5 6 0.11 0.03 0.05 0.03 0.01 -0.08 0.00 -0.01 0.00 6 6 0.10 -0.08 0.02 0.02 0.00 0.20 0.05 -0.03 -0.14 7 6 -0.01 -0.11 0.05 -0.13 -0.05 0.05 -0.03 -0.08 0.16 8 6 -0.12 -0.02 0.00 -0.20 0.01 -0.20 -0.07 -0.07 0.02 9 6 -0.07 0.10 -0.02 -0.16 0.03 0.12 -0.08 -0.05 -0.17 10 1 -0.14 0.17 -0.07 -0.22 0.10 0.18 -0.10 -0.04 -0.39 11 1 -0.23 -0.04 -0.02 -0.24 0.01 -0.51 -0.08 -0.07 0.05 12 1 -0.04 -0.22 0.06 -0.16 -0.16 0.03 -0.03 -0.15 0.37 13 7 0.07 -0.03 -0.02 0.03 0.08 0.11 0.16 0.00 -0.10 14 8 -0.09 -0.05 -0.03 0.12 0.16 0.00 0.00 -0.09 -0.02 15 8 0.13 0.14 -0.03 -0.05 0.06 -0.02 0.29 0.21 0.00 16 7 0.06 0.02 0.02 0.05 -0.02 -0.16 -0.02 0.08 0.01 17 8 -0.02 0.00 -0.01 0.07 -0.25 -0.06 -0.03 0.13 -0.01 18 8 -0.04 0.02 0.00 -0.02 0.15 -0.06 -0.04 0.10 0.02 19 8 0.14 -0.24 0.04 -0.02 -0.03 -0.05 -0.33 0.11 -0.03 20 1 0.24 0.22 -0.13 0.04 -0.08 0.09 0.02 -0.13 0.09 21 1 -0.10 0.37 -0.12 0.17 -0.14 0.07 0.14 -0.20 0.08 22 1 -0.22 0.39 -0.13 0.08 -0.09 0.07 0.09 -0.17 0.09 16 17 18 A A A Frequencies -- 400.2741 451.2895 539.6901 Red. masses -- 7.8348 6.8719 5.8305 Frc consts -- 0.7396 0.8246 1.0006 IR Inten -- 3.6149 6.3318 6.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.00 0.06 -0.04 0.02 -0.13 0.08 -0.02 2 8 -0.11 0.00 -0.02 0.04 -0.05 -0.07 -0.05 0.11 -0.07 3 6 -0.09 0.02 0.04 0.02 0.05 0.12 0.09 0.10 0.00 4 6 0.04 0.01 0.17 0.00 0.16 0.26 0.01 -0.15 0.23 5 6 0.08 0.01 0.02 0.01 0.07 0.02 -0.12 -0.06 -0.04 6 6 0.07 -0.12 0.18 -0.04 0.11 -0.21 -0.08 0.05 -0.10 7 6 0.25 -0.07 0.06 0.04 0.15 0.16 -0.06 0.05 0.20 8 6 0.25 -0.03 -0.16 0.01 0.22 -0.01 0.03 -0.09 -0.18 9 6 0.24 0.03 0.07 0.01 0.22 -0.14 0.00 -0.23 0.09 10 1 0.30 -0.04 0.04 0.02 0.20 -0.41 0.02 -0.26 0.01 11 1 0.16 -0.04 -0.43 -0.03 0.22 -0.02 0.19 -0.05 -0.47 12 1 0.28 0.04 0.02 0.05 0.15 0.44 -0.03 0.12 0.43 13 7 -0.04 -0.13 0.04 -0.09 -0.02 -0.11 0.01 0.02 -0.09 14 8 -0.15 -0.10 -0.04 -0.11 -0.12 0.04 0.02 -0.04 0.01 15 8 -0.07 -0.08 -0.05 -0.05 -0.12 0.03 0.08 0.03 0.02 16 7 0.07 0.09 -0.08 0.05 -0.08 -0.01 -0.14 -0.02 -0.04 17 8 0.01 -0.04 -0.06 0.03 -0.17 0.02 0.04 0.06 0.02 18 8 -0.06 0.23 -0.02 0.03 -0.13 -0.05 0.03 0.03 0.03 19 8 -0.20 0.08 -0.03 0.00 -0.05 -0.05 0.19 0.00 -0.04 20 1 -0.07 0.07 0.00 0.03 -0.02 0.07 -0.15 0.09 0.00 21 1 -0.10 0.08 0.01 0.15 -0.08 0.05 -0.09 0.07 0.00 22 1 -0.17 0.10 0.00 0.01 -0.01 0.05 -0.12 0.08 -0.01 19 20 21 A A A Frequencies -- 578.7743 613.8345 721.2060 Red. masses -- 6.3381 4.4392 7.8767 Frc consts -- 1.2509 0.9855 2.4139 IR Inten -- 2.9816 5.4601 8.9759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.01 0.01 0.00 0.05 -0.02 0.00 2 8 -0.04 0.00 -0.04 0.00 0.03 0.00 0.06 0.08 -0.09 3 6 0.04 0.06 0.09 0.01 0.00 -0.03 -0.06 0.13 0.14 4 6 0.06 -0.04 0.22 -0.03 -0.06 0.08 -0.20 -0.03 0.11 5 6 0.09 -0.05 0.09 -0.07 -0.01 0.23 -0.08 -0.23 -0.21 6 6 0.01 -0.07 -0.22 -0.05 0.07 0.18 0.09 -0.13 0.06 7 6 0.03 -0.17 -0.11 -0.09 0.14 -0.12 0.28 -0.06 -0.09 8 6 0.02 -0.19 0.17 0.02 0.05 0.18 -0.02 0.26 0.09 9 6 0.00 -0.07 -0.19 -0.03 -0.08 -0.12 -0.11 0.05 -0.06 10 1 -0.06 -0.02 -0.55 -0.01 -0.13 -0.51 0.09 -0.18 -0.21 11 1 -0.02 -0.21 0.38 0.16 0.08 0.12 -0.20 0.22 0.12 12 1 0.02 -0.20 -0.08 -0.09 0.22 -0.58 0.23 -0.24 -0.18 13 7 -0.10 0.14 0.01 0.05 -0.05 -0.03 0.03 -0.05 0.11 14 8 0.13 0.17 0.07 -0.05 -0.09 -0.02 0.01 0.02 -0.03 15 8 -0.16 -0.04 0.07 0.09 0.02 -0.02 -0.01 0.01 -0.03 16 7 0.09 0.03 -0.02 -0.03 0.00 -0.12 -0.21 -0.12 -0.05 17 8 -0.01 0.00 -0.05 0.07 -0.12 -0.04 0.05 0.15 -0.05 18 8 -0.05 0.10 -0.01 0.02 0.11 -0.04 0.00 0.05 0.13 19 8 0.02 0.01 -0.04 0.05 0.00 0.01 0.07 -0.12 -0.01 20 1 -0.04 0.05 0.01 -0.04 0.01 -0.01 -0.15 0.00 0.06 21 1 -0.03 0.04 0.01 -0.02 0.00 0.00 0.16 -0.13 0.04 22 1 -0.11 0.07 0.00 0.00 -0.01 0.00 0.10 -0.09 0.05 22 23 24 A A A Frequencies -- 724.0487 737.9586 787.3272 Red. masses -- 8.9693 6.9017 2.8892 Frc consts -- 2.7704 2.2145 1.0552 IR Inten -- 5.1059 43.3256 41.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.07 0.02 0.00 0.02 0.00 0.00 2 8 0.03 0.06 0.04 -0.07 -0.12 0.01 0.04 0.07 -0.05 3 6 -0.08 -0.09 -0.25 0.13 0.05 0.19 -0.06 0.04 0.03 4 6 -0.11 -0.12 -0.09 0.17 -0.11 -0.02 -0.08 -0.02 0.01 5 6 0.11 -0.21 0.28 0.18 -0.03 -0.11 -0.06 0.00 0.09 6 6 0.13 0.01 -0.11 0.20 0.16 0.01 -0.08 -0.01 -0.07 7 6 0.14 0.03 0.10 -0.10 0.16 -0.05 -0.02 0.05 -0.05 8 6 -0.08 0.26 -0.08 -0.06 0.11 0.01 0.03 0.01 -0.08 9 6 -0.19 -0.11 0.12 -0.15 -0.21 -0.05 0.01 -0.03 -0.03 10 1 -0.05 -0.27 0.10 -0.15 -0.20 0.22 0.08 -0.11 0.37 11 1 -0.03 0.28 -0.25 0.29 0.18 0.33 0.13 0.01 0.55 12 1 0.06 -0.24 0.16 -0.14 -0.06 0.22 0.03 0.11 0.57 13 7 -0.06 0.14 -0.20 0.12 -0.02 0.15 0.03 -0.12 0.16 14 8 -0.03 -0.01 0.09 -0.18 0.03 0.01 0.03 0.00 -0.08 15 8 -0.02 -0.10 0.05 -0.04 -0.13 -0.11 -0.01 0.07 -0.03 16 7 0.26 -0.02 0.03 0.06 -0.02 0.04 0.15 0.04 0.03 17 8 -0.02 0.03 -0.14 -0.01 0.06 -0.03 -0.03 -0.04 -0.02 18 8 -0.11 0.13 0.05 -0.03 0.00 0.04 -0.03 0.01 -0.03 19 8 0.03 -0.02 0.09 -0.05 0.08 -0.10 0.02 -0.07 0.02 20 1 -0.05 -0.02 -0.02 0.16 0.02 -0.01 -0.15 0.01 0.03 21 1 -0.01 -0.03 -0.01 -0.08 0.11 -0.01 0.07 -0.08 0.02 22 1 0.10 -0.07 0.00 -0.19 0.14 -0.03 0.06 -0.07 0.03 25 26 27 A A A Frequencies -- 797.6374 802.9449 857.3332 Red. masses -- 7.1265 3.3650 7.2103 Frc consts -- 2.6714 1.2782 3.1225 IR Inten -- 1.6944 16.9922 8.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.02 2 8 0.01 0.02 -0.11 -0.02 -0.05 -0.02 0.11 0.22 -0.13 3 6 0.00 0.18 0.34 0.04 0.08 0.17 -0.21 0.00 0.02 4 6 -0.07 -0.03 -0.12 0.02 0.02 -0.15 -0.02 0.03 0.02 5 6 -0.04 -0.02 -0.17 0.00 -0.02 0.21 0.06 0.05 -0.03 6 6 -0.09 -0.02 0.21 0.01 -0.02 0.04 0.12 0.09 0.05 7 6 -0.03 0.05 0.04 0.03 -0.03 -0.02 -0.07 -0.03 -0.02 8 6 0.05 -0.03 0.04 -0.01 -0.02 -0.09 0.03 -0.19 -0.02 9 6 -0.01 -0.08 -0.01 0.01 0.03 -0.03 0.05 -0.01 -0.03 10 1 0.03 -0.14 0.08 0.01 0.05 0.62 0.00 0.04 0.12 11 1 0.14 0.00 -0.27 -0.04 -0.05 0.53 0.07 -0.19 0.13 12 1 -0.02 0.21 -0.55 0.05 -0.07 0.33 -0.08 -0.09 0.02 13 7 -0.10 0.05 -0.23 -0.05 0.06 -0.12 0.15 0.18 -0.06 14 8 0.06 -0.08 0.02 0.02 -0.01 0.03 -0.19 0.09 0.14 15 8 0.04 0.04 0.09 0.01 -0.01 0.04 0.07 -0.21 -0.10 16 7 0.30 0.06 0.12 -0.16 -0.04 -0.09 -0.06 0.04 -0.01 17 8 -0.08 0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.02 0.06 18 8 -0.08 -0.03 -0.01 0.03 0.05 0.01 0.03 -0.02 -0.05 19 8 0.00 -0.09 -0.07 -0.01 0.01 -0.06 -0.07 -0.21 0.11 20 1 -0.10 0.03 0.06 0.07 0.00 0.01 -0.52 0.06 0.07 21 1 0.12 -0.07 0.03 0.03 0.01 0.00 0.17 -0.23 0.05 22 1 -0.02 -0.01 0.04 -0.04 0.03 0.00 0.20 -0.21 0.09 28 29 30 A A A Frequencies -- 868.3957 889.5256 951.7269 Red. masses -- 3.1548 10.0704 7.5651 Frc consts -- 1.4017 4.6947 4.0373 IR Inten -- 3.3816 20.0717 43.1042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.11 0.08 -0.02 2 8 0.00 -0.01 0.04 0.00 -0.01 -0.01 0.13 0.14 -0.08 3 6 0.02 -0.08 -0.15 0.03 0.01 0.04 -0.07 -0.11 0.02 4 6 0.02 -0.01 0.19 -0.02 -0.09 -0.03 0.25 -0.01 -0.02 5 6 0.00 0.01 -0.16 -0.01 0.06 0.02 0.25 0.06 -0.01 6 6 0.00 -0.02 0.20 0.06 -0.07 -0.02 0.16 0.07 0.00 7 6 0.00 0.00 -0.10 0.25 -0.09 -0.02 -0.07 0.06 0.02 8 6 -0.01 0.02 -0.06 -0.04 0.17 0.01 -0.03 0.07 0.02 9 6 -0.02 0.01 -0.10 -0.19 -0.18 0.02 -0.05 -0.07 -0.02 10 1 0.00 0.01 0.32 -0.05 -0.35 -0.07 -0.15 0.05 0.12 11 1 0.02 0.00 0.75 -0.04 0.18 -0.06 0.25 0.14 -0.10 12 1 0.02 -0.05 0.37 0.19 -0.34 0.00 -0.13 -0.11 -0.09 13 7 -0.05 0.05 -0.13 -0.03 -0.01 -0.01 -0.21 -0.14 -0.03 14 8 0.02 -0.04 0.02 0.02 0.00 0.00 0.16 -0.13 -0.11 15 8 0.02 0.00 0.04 -0.02 0.00 0.01 -0.14 0.16 0.14 16 7 0.03 0.01 0.03 -0.10 0.40 0.01 -0.13 -0.04 -0.04 17 8 -0.02 0.01 0.01 -0.10 -0.13 0.36 0.03 0.02 0.00 18 8 -0.01 -0.02 0.00 0.14 -0.04 -0.37 0.02 -0.01 0.03 19 8 0.02 0.04 0.02 0.01 0.00 -0.02 -0.12 -0.13 0.09 20 1 0.04 0.00 -0.03 0.01 0.01 0.00 -0.51 0.11 0.04 21 1 -0.06 0.04 -0.01 -0.02 0.01 0.00 0.03 -0.14 0.04 22 1 -0.02 0.02 -0.02 -0.03 0.02 0.00 0.06 -0.13 0.07 31 32 33 A A A Frequencies -- 976.1450 1028.0936 1038.8726 Red. masses -- 1.4263 1.3695 6.8434 Frc consts -- 0.8007 0.8528 4.3516 IR Inten -- 0.7910 0.9780 11.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.41 -0.15 0.00 2 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.33 0.04 0.04 3 6 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.19 0.18 -0.10 4 6 0.00 0.01 -0.05 0.00 0.01 -0.02 -0.03 0.09 0.06 5 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.02 6 6 0.01 0.01 0.05 0.01 0.00 -0.01 0.14 0.07 0.00 7 6 -0.02 0.01 -0.13 0.00 0.00 0.07 -0.02 0.06 0.00 8 6 0.00 -0.01 0.02 -0.01 0.00 -0.13 0.06 -0.11 0.01 9 6 0.01 0.00 0.11 0.00 -0.01 0.10 -0.06 -0.10 -0.03 10 1 -0.01 -0.01 -0.65 -0.02 -0.01 -0.55 -0.10 -0.07 0.18 11 1 0.01 0.00 -0.10 0.05 -0.02 0.70 0.39 -0.04 -0.09 12 1 0.01 -0.06 0.72 -0.02 0.03 -0.41 -0.01 0.09 -0.02 13 7 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.06 -0.04 -0.01 14 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.05 -0.03 15 8 0.00 0.00 0.01 -0.01 0.00 0.00 -0.06 0.04 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.14 0.01 21 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.27 -0.07 -0.04 22 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.27 -0.05 0.01 34 35 36 A A A Frequencies -- 1103.7732 1162.8330 1185.7604 Red. masses -- 2.4773 3.8604 1.2656 Frc consts -- 1.7782 3.0755 1.0484 IR Inten -- 4.3933 48.9805 14.7093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.11 0.02 -0.03 -0.04 -0.02 0.01 2 8 0.02 0.00 0.00 -0.12 0.06 -0.01 0.04 -0.01 0.01 3 6 0.00 -0.02 -0.01 0.03 -0.05 0.03 -0.02 0.02 -0.01 4 6 0.04 0.05 -0.01 0.16 -0.02 0.00 -0.05 0.03 0.00 5 6 -0.02 0.14 0.01 -0.06 0.27 0.01 -0.01 0.03 0.00 6 6 -0.06 0.01 0.01 -0.15 -0.09 0.00 -0.02 -0.01 0.00 7 6 0.20 0.02 -0.02 0.02 -0.10 0.00 -0.02 -0.05 0.00 8 6 0.02 -0.09 0.00 -0.04 0.16 0.01 0.08 0.01 -0.01 9 6 -0.19 -0.08 0.02 0.03 -0.10 -0.01 -0.05 0.01 0.00 10 1 -0.54 0.29 -0.02 0.30 -0.41 0.00 -0.22 0.20 0.01 11 1 0.04 -0.10 0.00 -0.04 0.17 0.00 0.76 0.16 -0.03 12 1 0.38 0.57 0.05 -0.10 -0.55 -0.03 -0.14 -0.47 -0.03 13 7 0.01 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 -0.01 0.04 0.03 0.00 0.01 0.00 15 8 0.01 -0.01 -0.01 0.04 -0.01 -0.02 0.01 0.00 0.00 16 7 0.01 -0.04 0.00 0.01 -0.04 0.00 -0.01 -0.01 0.00 17 8 0.02 -0.01 -0.05 0.03 -0.02 -0.08 0.00 0.00 -0.01 18 8 -0.01 -0.02 0.04 -0.02 -0.04 0.07 0.00 -0.01 0.01 19 8 -0.01 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 20 1 -0.04 0.01 0.00 -0.28 0.05 0.04 0.15 -0.02 0.00 21 1 0.00 -0.01 0.00 0.13 -0.14 -0.01 0.00 0.07 0.01 22 1 0.00 -0.01 0.01 0.12 -0.09 0.09 -0.10 0.06 -0.03 37 38 39 A A A Frequencies -- 1186.6845 1208.8091 1235.5098 Red. masses -- 1.2864 1.8950 2.2888 Frc consts -- 1.0674 1.6315 2.0585 IR Inten -- 1.1944 16.0556 13.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.12 -0.06 -0.08 0.05 -0.01 0.12 -0.06 2 8 0.01 0.03 0.06 0.08 0.02 -0.02 0.01 -0.11 0.06 3 6 0.00 -0.01 -0.01 -0.05 0.04 -0.01 0.02 0.01 -0.01 4 6 0.00 0.00 0.00 -0.06 0.06 0.00 -0.11 0.03 0.01 5 6 0.00 -0.01 0.00 -0.02 0.14 0.00 -0.07 0.05 0.00 6 6 0.00 0.00 0.00 0.07 0.09 0.00 0.09 0.16 0.01 7 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.06 0.00 0.00 8 6 -0.01 0.00 0.00 -0.02 -0.04 0.00 0.01 -0.08 0.00 9 6 0.00 0.00 0.00 0.00 -0.07 0.00 -0.01 -0.01 0.00 10 1 0.01 -0.01 0.00 0.33 -0.45 0.00 0.04 -0.08 0.00 11 1 -0.05 -0.01 0.00 -0.28 -0.11 0.01 -0.12 -0.12 0.01 12 1 0.01 0.04 0.00 0.00 -0.19 -0.02 -0.06 -0.46 -0.04 13 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 14 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.04 -0.02 15 8 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 16 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.01 -0.02 18 8 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 0.04 -0.03 20 1 0.04 0.14 0.28 0.51 -0.12 -0.04 -0.55 0.15 0.04 21 1 0.65 -0.05 0.09 -0.15 0.28 0.00 0.17 -0.35 0.03 22 1 -0.59 0.19 0.20 -0.19 0.20 -0.17 0.20 -0.27 0.21 40 41 42 A A A Frequencies -- 1255.5426 1339.3205 1354.8995 Red. masses -- 1.9662 6.6137 4.1556 Frc consts -- 1.8261 6.9898 4.4947 IR Inten -- 35.8168 11.9887 406.9725 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.03 0.00 0.00 -0.09 0.04 0.00 2 8 -0.05 0.09 -0.04 -0.04 0.03 -0.01 0.08 -0.14 0.06 3 6 0.04 -0.04 0.03 0.06 -0.05 0.03 -0.26 0.28 -0.09 4 6 0.05 -0.14 0.00 -0.17 -0.26 0.00 0.15 -0.15 0.00 5 6 -0.09 -0.02 0.00 0.30 0.09 0.00 0.06 0.04 -0.01 6 6 0.00 0.14 0.01 -0.15 0.21 0.02 -0.11 0.01 0.01 7 6 0.06 0.00 0.00 -0.09 -0.26 -0.01 -0.02 -0.03 0.00 8 6 0.01 -0.01 0.00 0.25 0.03 -0.02 0.04 0.08 0.00 9 6 0.04 0.04 0.00 -0.21 0.21 0.02 0.04 -0.03 0.00 10 1 -0.40 0.54 0.01 0.30 -0.38 0.00 -0.23 0.28 0.00 11 1 -0.35 -0.09 0.03 -0.19 -0.07 0.01 -0.48 -0.03 0.04 12 1 -0.07 -0.50 -0.03 0.10 0.43 0.03 -0.05 -0.11 0.00 13 7 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 14 8 0.00 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 0.02 0.01 15 8 -0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 16 7 0.03 0.01 0.01 -0.04 0.00 -0.01 0.00 -0.02 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.02 18 8 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 -0.01 19 8 -0.02 -0.01 0.01 0.02 0.02 -0.01 0.04 -0.02 0.00 20 1 0.15 -0.06 0.00 -0.08 0.00 0.01 0.33 0.01 -0.04 21 1 -0.07 0.15 -0.03 -0.05 0.03 -0.03 0.24 -0.20 0.11 22 1 -0.09 0.13 -0.08 -0.04 0.04 0.01 0.24 -0.26 0.04 43 44 45 A A A Frequencies -- 1465.1490 1480.3798 1484.4158 Red. masses -- 13.5390 1.8623 2.5181 Frc consts -- 17.1238 2.4047 3.2691 IR Inten -- 181.9882 50.1043 121.5631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.08 0.04 -0.01 -0.07 0.03 -0.01 2 8 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.05 -0.02 3 6 0.00 0.01 0.00 0.04 -0.02 0.01 0.07 -0.05 0.01 4 6 0.03 0.00 0.00 -0.03 -0.05 0.00 0.05 0.07 0.00 5 6 -0.01 0.06 0.01 -0.04 0.02 0.00 0.00 -0.05 0.00 6 6 -0.12 -0.09 0.00 0.07 -0.01 0.00 -0.07 0.06 0.01 7 6 0.01 -0.01 -0.01 -0.01 -0.04 0.00 0.04 0.02 0.00 8 6 -0.01 0.01 0.00 -0.05 0.01 0.00 0.01 -0.05 0.00 9 6 -0.01 0.00 0.00 0.03 0.03 0.00 -0.07 0.03 0.00 10 1 0.04 -0.05 0.00 0.00 0.07 0.00 0.17 -0.25 -0.01 11 1 0.09 0.03 -0.01 0.16 0.07 -0.01 0.05 -0.05 0.00 12 1 0.02 -0.02 0.03 0.06 0.22 0.01 -0.02 -0.21 -0.01 13 7 0.52 0.41 0.03 0.02 0.01 -0.01 -0.06 -0.04 0.01 14 8 0.00 -0.37 -0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 15 8 -0.39 0.06 0.17 -0.03 0.00 0.01 0.06 -0.01 -0.03 16 7 0.04 -0.20 -0.01 -0.03 0.13 0.01 0.04 -0.16 -0.01 17 8 -0.05 0.06 0.11 0.03 -0.05 -0.08 -0.05 0.06 0.09 18 8 0.01 0.09 -0.10 -0.01 -0.06 0.07 0.01 0.08 -0.09 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 20 1 0.19 0.01 -0.01 0.63 0.04 -0.02 0.58 0.05 0.01 21 1 0.09 -0.07 0.04 0.30 -0.24 0.13 0.30 -0.17 0.12 22 1 0.10 -0.12 0.03 0.34 -0.40 0.09 0.35 -0.38 0.05 46 47 48 A A A Frequencies -- 1493.4881 1502.0114 1503.4644 Red. masses -- 1.0497 1.1351 3.0645 Frc consts -- 1.3795 1.5088 4.0812 IR Inten -- 9.5261 7.0820 30.2926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.04 -0.03 0.02 -0.03 -0.02 0.00 2 8 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 0.15 0.00 5 6 0.00 0.01 0.00 -0.03 0.03 0.00 0.11 -0.14 -0.01 6 6 0.01 0.00 0.00 0.03 0.01 0.00 -0.16 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.14 0.01 8 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.14 -0.04 -0.01 9 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.09 -0.04 0.00 10 1 -0.01 0.02 0.00 0.02 0.02 0.00 -0.01 -0.15 0.00 11 1 0.00 0.00 0.00 0.11 0.04 -0.01 -0.40 -0.18 0.02 12 1 0.00 0.02 0.00 0.04 0.11 0.00 -0.17 -0.49 -0.02 13 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 7 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.05 0.16 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.04 -0.06 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.07 19 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.01 20 1 0.06 0.31 0.63 -0.27 0.03 0.13 -0.06 0.06 0.13 21 1 -0.31 0.42 -0.16 0.45 0.49 0.12 0.27 0.30 0.07 22 1 0.09 -0.33 0.29 0.37 0.05 -0.53 0.27 -0.06 -0.27 49 50 51 A A A Frequencies -- 1523.7117 1657.6564 1678.0199 Red. masses -- 3.3034 7.4176 8.6684 Frc consts -- 4.5188 12.0089 14.3809 IR Inten -- 44.8242 27.0510 47.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.06 -0.02 -0.03 0.00 0.02 -0.03 0.03 -0.01 4 6 0.21 -0.02 0.00 -0.10 -0.33 0.00 0.24 -0.04 -0.01 5 6 -0.07 -0.14 0.00 0.16 0.18 0.00 -0.36 -0.01 0.02 6 6 -0.09 0.16 0.02 -0.02 -0.24 -0.01 0.26 -0.12 -0.02 7 6 0.11 -0.06 -0.01 0.14 0.40 0.01 -0.14 0.01 0.01 8 6 -0.16 -0.09 0.01 -0.17 -0.21 0.00 0.34 0.00 -0.02 9 6 -0.06 0.15 0.00 -0.04 0.23 0.01 -0.30 0.19 0.02 10 1 0.45 -0.39 -0.02 0.28 -0.10 -0.02 0.19 -0.39 -0.02 11 1 0.58 0.07 -0.03 0.25 -0.14 -0.02 -0.30 -0.16 0.02 12 1 0.15 0.00 -0.01 -0.11 -0.49 -0.02 -0.14 0.09 0.02 13 7 0.01 0.02 0.03 0.05 -0.09 -0.07 0.16 -0.18 -0.16 14 8 0.00 -0.04 -0.02 -0.01 0.07 0.04 -0.02 0.13 0.07 15 8 0.01 0.00 -0.01 -0.04 0.01 0.02 -0.13 0.04 0.07 16 7 0.00 0.09 0.02 -0.01 -0.02 -0.03 0.02 -0.01 0.05 17 8 0.02 -0.03 -0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 18 8 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.02 -0.02 19 8 0.00 -0.01 0.01 0.04 0.02 -0.02 -0.01 -0.01 0.01 20 1 -0.14 0.00 0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 21 1 -0.15 0.04 -0.06 0.02 -0.01 0.00 -0.02 0.01 -0.01 22 1 -0.13 0.08 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1712.6954 1718.0288 1842.6957 Red. masses -- 13.3339 12.7874 12.0027 Frc consts -- 23.0445 22.2379 24.0125 IR Inten -- 528.8773 118.8759 300.5617 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 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.03 3 6 -0.03 0.01 0.01 0.02 -0.01 0.00 0.55 0.49 -0.30 4 6 0.04 -0.09 0.00 -0.10 0.08 0.00 -0.07 -0.05 0.01 5 6 -0.07 0.08 -0.01 0.16 -0.06 -0.02 0.00 0.03 0.00 6 6 0.13 -0.17 -0.02 -0.18 0.16 0.03 0.01 -0.02 0.00 7 6 -0.05 0.11 0.01 0.08 -0.08 -0.01 0.00 0.02 0.00 8 6 0.10 -0.04 -0.01 -0.15 0.03 0.01 -0.01 -0.02 0.00 9 6 -0.10 0.10 0.01 0.14 -0.12 -0.01 0.01 0.03 0.00 10 1 0.09 -0.12 -0.01 -0.11 0.18 0.01 0.07 -0.02 0.01 11 1 -0.11 -0.10 0.00 0.15 0.10 -0.01 0.04 -0.01 0.00 12 1 -0.13 -0.10 0.00 0.14 0.04 0.00 -0.01 -0.02 0.00 13 7 -0.27 0.31 0.23 0.28 -0.33 -0.24 -0.01 0.00 0.00 14 8 0.04 -0.18 -0.11 -0.05 0.20 0.11 0.00 0.00 0.00 15 8 0.17 -0.07 -0.09 -0.17 0.07 0.09 0.00 0.00 0.00 16 7 -0.18 -0.06 0.55 -0.18 -0.07 0.48 0.00 0.00 0.00 17 8 0.11 -0.09 -0.25 0.09 -0.07 -0.20 0.00 0.00 0.00 18 8 0.05 0.14 -0.23 0.05 0.14 -0.21 0.00 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.35 -0.31 0.19 20 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.21 0.01 0.03 21 1 0.01 0.02 0.00 0.01 0.01 0.01 -0.08 0.10 -0.06 22 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.07 0.12 -0.02 55 56 57 A A A Frequencies -- 3078.6061 3163.6973 3189.4908 Red. masses -- 1.0292 1.1076 1.1084 Frc consts -- 5.7474 6.5318 6.6436 IR Inten -- 19.4491 5.5844 2.6422 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.02 0.05 0.08 0.02 0.08 -0.05 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 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 -0.01 0.43 -0.22 0.00 -0.05 0.04 0.01 -0.78 0.39 21 1 -0.17 0.04 0.57 0.21 -0.04 -0.67 -0.10 0.04 0.36 22 1 -0.36 -0.42 -0.32 -0.40 -0.47 -0.34 -0.17 -0.19 -0.16 58 59 60 A A A Frequencies -- 3204.9799 3219.5952 3231.5313 Red. masses -- 1.0906 1.0929 1.0962 Frc consts -- 6.6001 6.6749 6.7445 IR Inten -- 3.1760 4.8382 5.7462 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.04 0.01 0.00 -0.08 0.02 0.00 8 6 0.00 0.03 0.00 0.02 -0.07 0.00 -0.01 0.04 0.00 9 6 -0.06 -0.05 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 10 1 0.68 0.61 -0.02 0.29 0.25 -0.01 -0.07 -0.06 0.00 11 1 0.08 -0.37 -0.01 -0.18 0.78 0.03 0.10 -0.44 -0.02 12 1 -0.09 0.03 0.01 0.43 -0.12 -0.03 0.85 -0.24 -0.05 13 7 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 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 -- 1917.561314029.086385534.29304 X 0.99944 -0.03299 0.00472 Y 0.03300 0.99945 -0.00210 Z -0.00465 0.00225 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04517 0.02150 0.01565 Rotational constants (GHZ): 0.94116 0.44793 0.32610 Zero-point vibrational energy 393908.1 (Joules/Mol) 94.14629 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.84 79.26 98.80 138.77 175.45 (Kelvin) 189.06 224.34 260.24 284.88 313.54 373.33 419.44 487.14 530.75 562.79 575.90 649.30 776.49 832.73 883.17 1037.65 1041.74 1061.76 1132.79 1147.62 1155.26 1233.51 1249.43 1279.83 1369.32 1404.45 1479.20 1494.70 1588.08 1673.06 1706.04 1707.37 1739.20 1777.62 1806.44 1926.98 1949.40 2108.02 2129.93 2135.74 2148.79 2161.06 2163.15 2192.28 2384.99 2414.29 2464.18 2471.86 2651.22 4429.42 4551.85 4588.96 4611.25 4632.27 4649.45 Zero-point correction= 0.150032 (Hartree/Particle) Thermal correction to Energy= 0.163882 Thermal correction to Enthalpy= 0.164826 Thermal correction to Gibbs Free Energy= 0.107928 Sum of electronic and zero-point Energies= -868.892451 Sum of electronic and thermal Energies= -868.878601 Sum of electronic and thermal Enthalpies= -868.877657 Sum of electronic and thermal Free Energies= -868.934555 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.837 49.140 119.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.125 Vibrational 101.060 43.178 45.478 Vibration 1 0.594 1.983 5.667 Vibration 2 0.596 1.976 4.626 Vibration 3 0.598 1.969 4.191 Vibration 4 0.603 1.952 3.525 Vibration 5 0.609 1.931 3.069 Vibration 6 0.612 1.922 2.925 Vibration 7 0.620 1.896 2.599 Vibration 8 0.630 1.866 2.319 Vibration 9 0.637 1.843 2.152 Vibration 10 0.646 1.814 1.976 Vibration 11 0.668 1.747 1.665 Vibration 12 0.687 1.690 1.465 Vibration 13 0.719 1.598 1.219 Vibration 14 0.741 1.536 1.084 Vibration 15 0.759 1.489 0.996 Vibration 16 0.766 1.470 0.962 Vibration 17 0.810 1.358 0.792 Vibration 18 0.895 1.162 0.566 Vibration 19 0.935 1.077 0.488 Vibration 20 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.227425D-49 -49.643163 -114.307606 Total V=0 0.232522D+20 19.366464 44.592932 Vib (Bot) 0.727443D-64 -64.138201 -147.683665 Vib (Bot) 1 0.635913D+01 0.803398 1.849892 Vib (Bot) 2 0.375040D+01 0.574077 1.321862 Vib (Bot) 3 0.300408D+01 0.477711 1.099970 Vib (Bot) 4 0.212929D+01 0.328235 0.755790 Vib (Bot) 5 0.167505D+01 0.224026 0.515840 Vib (Bot) 6 0.155091D+01 0.190586 0.438840 Vib (Bot) 7 0.129820D+01 0.113340 0.260976 Vib (Bot) 8 0.111010D+01 0.045363 0.104451 Vib (Bot) 9 0.100780D+01 0.003375 0.007772 Vib (Bot) 10 0.908466D+00 -0.041691 -0.095997 Vib (Bot) 11 0.748751D+00 -0.125662 -0.289348 Vib (Bot) 12 0.655425D+00 -0.183477 -0.422472 Vib (Bot) 13 0.548910D+00 -0.260499 -0.599821 Vib (Bot) 14 0.493909D+00 -0.306353 -0.705403 Vib (Bot) 15 0.458592D+00 -0.338574 -0.779595 Vib (Bot) 16 0.445196D+00 -0.351448 -0.809240 Vib (Bot) 17 0.379596D+00 -0.420678 -0.968647 Vib (Bot) 18 0.293653D+00 -0.532166 -1.225358 Vib (Bot) 19 0.263607D+00 -0.579042 -1.333294 Vib (Bot) 20 0.239790D+00 -0.620169 -1.427991 Vib (V=0) 0.743748D+05 4.871426 11.216872 Vib (V=0) 1 0.687876D+01 0.837510 1.928438 Vib (V=0) 2 0.428358D+01 0.631807 1.454790 Vib (V=0) 3 0.354540D+01 0.549665 1.265651 Vib (V=0) 4 0.268721D+01 0.429302 0.988504 Vib (V=0) 5 0.224808D+01 0.351811 0.810076 Vib (V=0) 6 0.212951D+01 0.328280 0.755894 Vib (V=0) 7 0.189116D+01 0.276727 0.637188 Vib (V=0) 8 0.171751D+01 0.234899 0.540874 Vib (V=0) 9 0.162502D+01 0.210858 0.485519 Vib (V=0) 10 0.153697D+01 0.186666 0.429814 Vib (V=0) 11 0.140035D+01 0.146236 0.336722 Vib (V=0) 12 0.132437D+01 0.122008 0.280935 Vib (V=0) 13 0.124250D+01 0.094295 0.217123 Vib (V=0) 14 0.120281D+01 0.080198 0.184663 Vib (V=0) 15 0.117846D+01 0.071314 0.164207 Vib (V=0) 16 0.116948D+01 0.067992 0.156557 Vib (V=0) 17 0.112777D+01 0.052220 0.120241 Vib (V=0) 18 0.107986D+01 0.033365 0.076827 Vib (V=0) 19 0.106523D+01 0.027445 0.063194 Vib (V=0) 20 0.105453D+01 0.023057 0.053092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.234075D+07 6.369355 14.665983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016299 -0.000004814 -0.000005634 2 8 0.000003259 -0.000007363 -0.000002025 3 6 0.000015447 0.000000042 -0.000000946 4 6 -0.000007934 -0.000000906 0.000008558 5 6 -0.000001797 0.000001579 -0.000016804 6 6 -0.000002092 0.000002051 0.000010395 7 6 -0.000023721 0.000004243 0.000005689 8 6 -0.000001467 0.000001717 -0.000003010 9 6 0.000004424 -0.000002925 0.000016199 10 1 0.000001672 -0.000003052 0.000009962 11 1 -0.000009136 0.000001660 0.000015112 12 1 -0.000014326 0.000003418 0.000004797 13 7 -0.000006564 0.000006569 -0.000006182 14 8 -0.000013802 0.000006686 -0.000007526 15 8 -0.000020892 0.000007747 -0.000001886 16 7 -0.000001850 0.000009410 -0.000006351 17 8 0.000004389 -0.000000358 -0.000009475 18 8 -0.000001230 -0.000002779 -0.000008602 19 8 0.000010505 -0.000005479 0.000007146 20 1 0.000015510 -0.000004838 -0.000005253 21 1 0.000016649 -0.000005423 -0.000004779 22 1 0.000016659 -0.000007186 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023721 RMS 0.000008823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009157 RMS 0.000002352 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 --- 0.00158 0.00263 0.00449 0.01115 0.01756 Eigenvalues --- 0.01844 0.01898 0.01954 0.02166 0.02496 Eigenvalues --- 0.02520 0.02788 0.02918 0.03483 0.07054 Eigenvalues --- 0.08264 0.08428 0.10920 0.11467 0.11760 Eigenvalues --- 0.12306 0.12423 0.13343 0.17407 0.18115 Eigenvalues --- 0.18870 0.18921 0.18997 0.19260 0.20529 Eigenvalues --- 0.21102 0.23730 0.24188 0.24349 0.25023 Eigenvalues --- 0.25103 0.25632 0.32061 0.34604 0.34882 Eigenvalues --- 0.35256 0.35704 0.36349 0.36582 0.36611 Eigenvalues --- 0.36894 0.39147 0.39678 0.42629 0.47269 Eigenvalues --- 0.47933 0.50394 0.51408 0.55457 0.60560 Eigenvalues --- 0.65521 0.66646 0.86664 0.87861 0.91985 Angle between quadratic step and forces= 67.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70736 0.00000 0.00000 0.00001 0.00001 2.70737 R2 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R3 2.05722 0.00000 0.00000 0.00000 0.00000 2.05722 R4 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R5 2.50524 0.00001 0.00000 0.00001 0.00001 2.50526 R6 2.83733 0.00000 0.00000 0.00001 0.00001 2.83733 R7 2.26611 0.00000 0.00000 0.00000 0.00000 2.26610 R8 2.62308 0.00000 0.00000 -0.00002 -0.00002 2.62305 R9 2.62987 0.00000 0.00000 0.00002 0.00002 2.62990 R10 2.61811 0.00001 0.00000 0.00003 0.00003 2.61814 R11 2.79488 0.00000 0.00000 -0.00001 -0.00001 2.79487 R12 2.61293 -0.00001 0.00000 -0.00003 -0.00003 2.61290 R13 2.78641 0.00000 0.00000 0.00000 0.00000 2.78641 R14 2.61789 0.00001 0.00000 0.00003 0.00003 2.61792 R15 2.04345 0.00000 0.00000 0.00000 0.00000 2.04345 R16 2.61667 -0.00001 0.00000 -0.00003 -0.00003 2.61664 R17 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R18 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R19 2.28407 0.00000 0.00000 0.00000 0.00000 2.28408 R20 2.28767 0.00000 0.00000 0.00000 0.00000 2.28767 R21 2.27796 0.00000 0.00000 -0.00001 -0.00001 2.27796 R22 2.27839 0.00000 0.00000 0.00001 0.00001 2.27840 A1 1.84105 0.00000 0.00000 -0.00001 -0.00001 1.84104 A2 1.91518 0.00000 0.00000 0.00000 0.00000 1.91518 A3 1.91736 0.00000 0.00000 0.00000 0.00000 1.91736 A4 1.93654 0.00000 0.00000 0.00000 0.00000 1.93654 A5 1.93910 0.00000 0.00000 0.00000 0.00000 1.93910 A6 1.91348 0.00000 0.00000 0.00001 0.00001 1.91348 A7 2.01602 0.00000 0.00000 0.00000 0.00000 2.01602 A8 1.96151 0.00000 0.00000 -0.00001 -0.00001 1.96150 A9 2.18288 0.00000 0.00000 0.00001 0.00001 2.18289 A10 2.13808 0.00000 0.00000 0.00000 0.00000 2.13808 A11 2.16806 0.00000 0.00000 0.00001 0.00001 2.16807 A12 2.03953 -0.00001 0.00000 -0.00002 -0.00002 2.03951 A13 2.07555 0.00000 0.00000 0.00001 0.00001 2.07556 A14 2.09162 0.00000 0.00000 -0.00001 -0.00001 2.09161 A15 2.09103 0.00000 0.00000 0.00002 0.00002 2.09105 A16 2.10051 0.00000 0.00000 -0.00001 -0.00001 2.10050 A17 2.11382 0.00000 0.00000 0.00000 0.00000 2.11381 A18 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A19 2.05115 0.00000 0.00000 0.00000 0.00000 2.05116 A20 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 A21 2.06981 0.00000 0.00000 0.00001 0.00001 2.06982 A22 2.13183 0.00000 0.00000 -0.00002 -0.00002 2.13181 A23 2.09206 0.00000 0.00000 -0.00001 -0.00001 2.09205 A24 2.09266 0.00000 0.00000 -0.00002 -0.00002 2.09264 A25 2.09846 0.00000 0.00000 0.00002 0.00002 2.09848 A26 2.11129 0.00000 0.00000 0.00000 0.00000 2.11128 A27 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 A28 2.11775 0.00000 0.00000 0.00002 0.00002 2.11776 A29 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A30 2.03685 0.00000 0.00000 0.00001 0.00001 2.03687 A31 2.20086 -0.00001 0.00000 -0.00001 -0.00001 2.20085 A32 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 A33 2.03027 0.00000 0.00000 -0.00001 -0.00001 2.03025 A34 2.22332 0.00000 0.00000 0.00001 0.00001 2.22333 D1 -3.11539 0.00000 0.00000 0.00012 0.00012 -3.11527 D2 -1.02833 0.00000 0.00000 0.00011 0.00011 -1.02822 D3 1.07657 0.00000 0.00000 0.00013 0.00013 1.07669 D4 3.09687 0.00000 0.00000 -0.00003 -0.00003 3.09684 D5 -0.08457 0.00000 0.00000 -0.00002 -0.00002 -0.08459 D6 -0.50347 0.00000 0.00000 0.00002 0.00002 -0.50345 D7 2.62760 0.00000 0.00000 0.00002 0.00002 2.62762 D8 2.67679 0.00000 0.00000 0.00002 0.00002 2.67681 D9 -0.47532 0.00000 0.00000 0.00001 0.00001 -0.47531 D10 3.10597 0.00000 0.00000 0.00000 0.00000 3.10597 D11 -0.02836 0.00000 0.00000 -0.00001 -0.00001 -0.02838 D12 -0.02490 0.00000 0.00000 0.00000 0.00000 -0.02490 D13 3.12396 0.00000 0.00000 -0.00001 -0.00001 3.12395 D14 -3.09682 0.00000 0.00000 0.00001 0.00001 -3.09681 D15 0.03608 0.00000 0.00000 0.00001 0.00001 0.03609 D16 0.03483 0.00000 0.00000 0.00001 0.00001 0.03484 D17 -3.11546 0.00000 0.00000 0.00001 0.00001 -3.11545 D18 -0.00524 0.00000 0.00000 -0.00002 -0.00002 -0.00526 D19 3.08975 0.00000 0.00000 -0.00002 -0.00002 3.08973 D20 3.12905 0.00000 0.00000 -0.00001 -0.00001 3.12904 D21 -0.05915 0.00000 0.00000 -0.00001 -0.00001 -0.05916 D22 -1.20407 0.00000 0.00000 0.00000 0.00000 -1.20407 D23 1.91934 0.00000 0.00000 -0.00001 -0.00001 1.91934 D24 1.94482 0.00000 0.00000 -0.00001 -0.00001 1.94481 D25 -1.21495 0.00000 0.00000 -0.00001 -0.00001 -1.21497 D26 0.02591 0.00000 0.00000 0.00002 0.00002 0.02593 D27 -3.13358 0.00000 0.00000 0.00004 0.00004 -3.13354 D28 -3.07079 0.00000 0.00000 0.00002 0.00002 -3.07076 D29 0.05291 0.00000 0.00000 0.00004 0.00004 0.05296 D30 -0.47857 0.00000 0.00000 -0.00003 -0.00003 -0.47860 D31 2.69164 0.00000 0.00000 -0.00003 -0.00003 2.69161 D32 2.61802 0.00000 0.00000 -0.00003 -0.00003 2.61799 D33 -0.49495 0.00000 0.00000 -0.00003 -0.00003 -0.49498 D34 -0.01602 0.00000 0.00000 -0.00001 -0.00001 -0.01603 D35 3.12202 0.00000 0.00000 -0.00004 -0.00004 3.12199 D36 -3.13906 0.00000 0.00000 -0.00003 -0.00003 -3.13909 D37 -0.00101 0.00000 0.00000 -0.00005 -0.00005 -0.00107 D38 -0.01438 0.00000 0.00000 0.00000 0.00000 -0.01438 D39 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D40 3.13077 0.00000 0.00000 0.00002 0.00002 3.13079 D41 -0.00180 0.00000 0.00000 0.00002 0.00002 -0.00178 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.195950D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0886 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3257 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5014 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1992 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3881 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3917 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3854 -DE/DX = 0.0 ! ! R11 R(5,16) 1.479 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3827 -DE/DX = 0.0 ! ! R13 R(6,13) 1.4745 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3853 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3847 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0815 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2087 -DE/DX = 0.0 ! ! R20 R(13,15) 1.2106 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2054 -DE/DX = 0.0 ! ! R22 R(16,18) 1.2057 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.4845 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.7319 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.8565 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.9554 -DE/DX = 0.0 ! ! A5 A(20,1,22) 111.1023 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.6342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5096 -DE/DX = 0.0 ! ! A8 A(2,3,4) 112.3861 -DE/DX = 0.0 ! ! A9 A(2,3,19) 125.0699 -DE/DX = 0.0 ! ! A10 A(4,3,19) 122.5032 -DE/DX = 0.0 ! ! A11 A(3,4,5) 124.2206 -DE/DX = 0.0 ! ! A12 A(3,4,9) 116.8566 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.92 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.8409 -DE/DX = 0.0 ! ! A15 A(4,5,16) 119.8073 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.3505 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.1129 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.3133 -DE/DX = 0.0 ! ! A19 A(7,6,13) 117.5224 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.2554 -DE/DX = 0.0 ! ! A21 A(6,7,12) 118.5913 -DE/DX = 0.0 ! ! A22 A(8,7,12) 122.145 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.8662 -DE/DX = 0.0 ! ! A24 A(7,8,11) 119.9005 -DE/DX = 0.0 ! ! A25 A(9,8,11) 120.233 -DE/DX = 0.0 ! ! A26 A(4,9,8) 120.9677 -DE/DX = 0.0 ! ! A27 A(4,9,10) 117.6925 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.3379 -DE/DX = 0.0 ! ! A29 A(6,13,14) 117.1739 -DE/DX = 0.0 ! ! A30 A(6,13,15) 116.7031 -DE/DX = 0.0 ! ! A31 A(14,13,15) 126.0999 -DE/DX = 0.0 ! ! A32 A(5,16,17) 116.2776 -DE/DX = 0.0 ! ! A33 A(5,16,18) 116.3258 -DE/DX = 0.0 ! ! A34 A(17,16,18) 127.387 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -178.4985 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -58.9192 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.6828 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 177.4376 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) -4.8457 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -28.8469 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 150.5501 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 153.3689 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -27.2341 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.9588 -DE/DX = 0.0 ! ! D11 D(3,4,5,16) -1.6252 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.4265 -DE/DX = 0.0 ! ! D13 D(9,4,5,16) 178.9895 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -177.4346 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 2.0672 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.9958 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -178.5025 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.3002 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 177.0294 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 179.2815 -DE/DX = 0.0 ! ! D21 D(16,5,6,13) -3.3889 -DE/DX = 0.0 ! ! D22 D(4,5,16,17) -68.9882 -DE/DX = 0.0 ! ! D23 D(4,5,16,18) 109.9702 -DE/DX = 0.0 ! ! D24 D(6,5,16,17) 111.43 -DE/DX = 0.0 ! ! D25 D(6,5,16,18) -69.6117 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 1.4845 -DE/DX = 0.0 ! ! D27 D(5,6,7,12) -179.5407 -DE/DX = 0.0 ! ! D28 D(13,6,7,8) -175.943 -DE/DX = 0.0 ! ! D29 D(13,6,7,12) 3.0318 -DE/DX = 0.0 ! ! D30 D(5,6,13,14) -27.4203 -DE/DX = 0.0 ! ! D31 D(5,6,13,15) 154.2196 -DE/DX = 0.0 ! ! D32 D(7,6,13,14) 150.0017 -DE/DX = 0.0 ! ! D33 D(7,6,13,15) -28.3584 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -0.9179 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 178.8788 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) -179.8548 -DE/DX = 0.0 ! ! D37 D(12,7,8,11) -0.058 -DE/DX = 0.0 ! ! D38 D(7,8,9,4) -0.8239 -DE/DX = 0.0 ! ! D39 D(7,8,9,10) 179.6926 -DE/DX = 0.0 ! ! D40 D(11,8,9,4) 179.3801 -DE/DX = 0.0 ! ! 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 8 hours 10 minutes 45.7 seconds. File lengths (MBytes): RWF= 747 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:46:58 2017.