Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124404/Gau-13790.inp" -scrdir="/scratch/webmo-13362/124404/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13791. 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-2,5-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 N 9 B9 4 A8 5 D7 0 O 10 B10 9 A9 4 D8 0 O 10 B11 9 A10 4 D9 0 H 8 B12 9 A11 4 D10 0 H 7 B13 6 A12 5 D11 0 N 6 B14 7 A13 8 D12 0 O 15 B15 6 A14 7 D13 0 O 15 B16 6 A15 7 D14 0 H 5 B17 6 A16 7 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 1.41116 B2 1.37137 B3 1.36897 B4 1.35038 B5 1.34614 B6 1.34358 B7 1.34162 B8 1.34873 B9 1.47106 B10 1.22145 B11 1.22146 B12 1.10396 B13 1.10307 B14 1.4828 B15 1.22184 B16 1.22187 B17 1.10213 B18 1.21429 B19 1.115 B20 1.11607 B21 1.11606 A1 118.07993 A2 122.86662 A3 119.42207 A4 120.82844 A5 120.39427 A6 119.42716 A7 117.84607 A8 122.88974 A9 115.28004 A10 115.24689 A11 120.49442 A12 122.09736 A13 119.37615 A14 116.85853 A15 117.14342 A16 118.50509 A17 118.76622 A18 107.80258 A19 110.16898 A20 110.09441 D1 179.66401 D2 -179.99071 D3 179.99938 D4 0.00284 D5 0.02016 D6 -0.0242 D7 -179.94029 D8 45. D9 -127.03173 D10 -179.99709 D11 -179.95508 D12 -179.92824 D13 1.74889 D14 -178.23723 D15 -179.9203 D16 -0.06443 D17 -179.73792 D18 -61.20497 D19 61.75281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 estimate D2E/DX2 ! ! R2 R(1,20) 1.115 estimate D2E/DX2 ! ! R3 R(1,21) 1.1161 estimate D2E/DX2 ! ! R4 R(1,22) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3714 estimate D2E/DX2 ! ! R6 R(3,4) 1.369 estimate D2E/DX2 ! ! R7 R(3,19) 1.2143 estimate D2E/DX2 ! ! R8 R(4,5) 1.3504 estimate D2E/DX2 ! ! R9 R(4,9) 1.3487 estimate D2E/DX2 ! ! R10 R(5,6) 1.3461 estimate D2E/DX2 ! ! R11 R(5,18) 1.1021 estimate D2E/DX2 ! ! R12 R(6,7) 1.3436 estimate D2E/DX2 ! ! R13 R(6,15) 1.4828 estimate D2E/DX2 ! ! R14 R(7,8) 1.3416 estimate D2E/DX2 ! ! R15 R(7,14) 1.1031 estimate D2E/DX2 ! ! R16 R(8,9) 1.3423 estimate D2E/DX2 ! ! R17 R(8,13) 1.104 estimate D2E/DX2 ! ! R18 R(9,10) 1.4711 estimate D2E/DX2 ! ! R19 R(10,11) 1.2214 estimate D2E/DX2 ! ! R20 R(10,12) 1.2215 estimate D2E/DX2 ! ! R21 R(15,16) 1.2218 estimate D2E/DX2 ! ! R22 R(15,17) 1.2219 estimate D2E/DX2 ! ! A1 A(2,1,20) 107.8026 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.169 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.0944 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.7529 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.7682 estimate D2E/DX2 ! ! A6 A(21,1,22) 111.1688 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0799 estimate D2E/DX2 ! ! A8 A(2,3,4) 122.8666 estimate D2E/DX2 ! ! A9 A(2,3,19) 118.3671 estimate D2E/DX2 ! ! A10 A(4,3,19) 118.7662 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.4221 estimate D2E/DX2 ! ! A12 A(3,4,9) 122.7319 estimate D2E/DX2 ! ! A13 A(5,4,9) 117.8461 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.8284 estimate D2E/DX2 ! ! A15 A(4,5,18) 120.6664 estimate D2E/DX2 ! ! A16 A(6,5,18) 118.5051 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.3943 estimate D2E/DX2 ! ! A18 A(5,6,15) 120.2296 estimate D2E/DX2 ! ! A19 A(7,6,15) 119.3762 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.4272 estimate D2E/DX2 ! ! A21 A(6,7,14) 122.0974 estimate D2E/DX2 ! ! A22 A(8,7,14) 118.4755 estimate D2E/DX2 ! ! A23 A(7,8,9) 119.8796 estimate D2E/DX2 ! ! A24 A(7,8,13) 119.6259 estimate D2E/DX2 ! ! A25 A(9,8,13) 120.4944 estimate D2E/DX2 ! ! A26 A(4,9,8) 121.6244 estimate D2E/DX2 ! ! A27 A(4,9,10) 122.8897 estimate D2E/DX2 ! ! A28 A(8,9,10) 115.4859 estimate D2E/DX2 ! ! A29 A(9,10,11) 115.28 estimate D2E/DX2 ! ! A30 A(9,10,12) 115.2469 estimate D2E/DX2 ! ! A31 A(11,10,12) 128.8894 estimate D2E/DX2 ! ! A32 A(6,15,16) 116.8585 estimate D2E/DX2 ! ! A33 A(6,15,17) 117.1434 estimate D2E/DX2 ! ! A34 A(16,15,17) 125.9981 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.7379 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -61.205 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 61.7528 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 179.664 estimate D2E/DX2 ! ! D5 D(1,2,3,19) -0.2625 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.9907 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.0341 estimate D2E/DX2 ! ! D8 D(19,3,4,5) -0.0644 estimate D2E/DX2 ! ! D9 D(19,3,4,9) 179.9603 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 179.9994 estimate D2E/DX2 ! ! D11 D(3,4,5,18) -0.0791 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.0242 estimate D2E/DX2 ! ! D13 D(9,4,5,18) 179.8973 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 179.9989 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0353 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0234 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.9403 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0028 estimate D2E/DX2 ! ! D19 D(4,5,6,15) 179.9508 estimate D2E/DX2 ! ! D20 D(18,5,6,7) -179.9203 estimate D2E/DX2 ! ! D21 D(18,5,6,15) 0.0277 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0202 estimate D2E/DX2 ! ! D23 D(5,6,7,14) -179.9551 estimate D2E/DX2 ! ! D24 D(15,6,7,8) -179.9282 estimate D2E/DX2 ! ! D25 D(15,6,7,14) 0.0965 estimate D2E/DX2 ! ! D26 D(5,6,15,16) -178.1996 estimate D2E/DX2 ! ! D27 D(5,6,15,17) 1.8143 estimate D2E/DX2 ! ! D28 D(7,6,15,16) 1.7489 estimate D2E/DX2 ! ! D29 D(7,6,15,17) -178.2372 estimate D2E/DX2 ! ! D30 D(6,7,8,9) -0.0211 estimate D2E/DX2 ! ! D31 D(6,7,8,13) 179.9751 estimate D2E/DX2 ! ! D32 D(14,7,8,9) 179.9551 estimate D2E/DX2 ! ! D33 D(14,7,8,13) -0.0487 estimate D2E/DX2 ! ! D34 D(7,8,9,4) -0.0009 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 179.9653 estimate D2E/DX2 ! ! D36 D(13,8,9,4) -179.9971 estimate D2E/DX2 ! ! D37 D(13,8,9,10) -0.0309 estimate D2E/DX2 ! ! D38 D(4,9,10,11) 45.0 estimate D2E/DX2 ! ! D39 D(4,9,10,12) -127.0317 estimate D2E/DX2 ! ! D40 D(8,9,10,11) -134.9657 estimate D2E/DX2 ! ! D41 D(8,9,10,12) 53.0026 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 1.411161 3 6 0 1.209950 0.000000 2.056669 4 6 0 1.324195 0.006743 3.420846 5 6 0 2.551659 0.006458 3.983741 6 6 0 2.696888 0.012999 5.322006 7 6 0 1.618071 0.019890 6.122825 8 6 0 0.392300 0.019793 5.577451 9 6 0 0.254446 0.013271 4.242235 10 7 0 -1.131451 0.012986 3.748970 11 8 0 -1.362395 -0.772679 2.842699 12 8 0 -1.843787 0.898740 4.196163 13 1 0 -0.496395 0.025028 6.232373 14 1 0 1.704434 0.026082 7.222494 15 7 0 4.051107 0.011496 5.925985 16 8 0 4.111372 -0.016538 7.146011 17 8 0 5.002975 0.038601 5.160359 18 1 0 3.457776 -0.000444 3.356372 19 8 0 2.221908 -0.004896 1.385530 20 1 0 -1.061603 0.004856 -0.340900 21 1 0 0.504623 0.918095 -0.384811 22 1 0 0.496050 -0.923303 -0.383442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411161 0.000000 3 C 2.386183 1.371372 0.000000 4 C 3.668205 2.406735 1.368969 0.000000 5 C 4.730877 3.623420 2.348154 1.350377 0.000000 6 C 5.966332 4.750587 3.587976 2.344938 1.346138 7 C 6.333051 4.981800 4.086634 2.717945 2.333977 8 C 5.591265 4.184766 3.614532 2.349370 2.683825 9 C 4.249879 2.842516 2.385342 1.348734 2.311720 10 N 3.916009 2.597249 2.888980 2.477478 3.690590 11 O 3.245626 2.121899 2.798541 2.856487 4.150765 12 O 4.670660 3.458832 3.835424 3.381254 4.490126 13 H 6.252160 4.846764 4.510958 3.349562 3.787786 14 H 7.420930 6.056185 5.189503 3.820665 3.347790 15 N 7.178363 6.065908 4.800407 3.702944 2.453708 16 O 8.244339 7.056356 5.858321 4.652499 3.526072 17 O 7.187528 6.252019 4.901165 4.069440 2.719267 18 H 4.818864 3.967374 2.596526 2.134567 1.102128 19 O 2.618509 2.222061 1.214295 2.224531 2.619077 20 H 1.115005 2.048594 3.302773 4.454522 5.635439 21 H 1.116075 2.079197 2.702076 3.998161 4.909754 22 H 1.116057 2.078257 2.704863 4.002926 4.915513 6 7 8 9 10 6 C 0.000000 7 C 1.343579 0.000000 8 C 2.318711 1.341621 0.000000 9 C 2.670473 2.322959 1.342330 0.000000 10 N 4.138915 3.632507 2.380169 1.471061 0.000000 11 O 4.820999 4.502285 3.344523 2.278287 1.221446 12 O 4.761280 4.058185 2.771388 2.277885 1.221460 13 H 3.320537 2.117308 1.103961 2.127099 2.563344 14 H 2.144060 1.103073 2.104258 3.314299 4.484170 15 N 1.482802 2.441000 3.675379 4.153270 5.621237 16 O 2.308383 2.695327 4.036483 4.827907 6.247235 17 O 2.311888 3.519129 4.629540 4.836540 6.294748 18 H 2.107806 3.322377 3.785597 3.323591 4.606008 19 O 3.965069 4.775689 4.573869 3.468717 4.102583 20 H 6.796677 6.997186 6.094336 4.768351 4.090474 21 H 6.180047 6.663023 6.030600 4.721318 4.536971 22 H 6.186475 6.669337 6.035929 4.725719 4.538967 11 12 13 14 15 11 O 0.000000 12 O 2.203915 0.000000 13 H 3.588339 2.593258 0.000000 14 H 5.406114 4.744479 2.413294 0.000000 15 N 6.279139 6.207194 4.557832 2.681049 0.000000 16 O 7.003740 6.708447 4.697657 2.408531 1.221835 17 O 6.822585 6.967615 5.602899 3.890107 1.221872 18 H 4.908590 5.442458 4.889529 4.245211 2.637251 19 O 3.944624 5.024549 5.557154 5.859940 4.895097 20 H 3.290948 4.689966 6.597558 8.053343 8.087873 21 H 4.094056 5.147886 6.751795 7.752827 7.295589 22 H 3.726190 5.455956 6.756721 7.759625 7.302132 16 17 18 19 20 16 O 0.000000 17 O 2.177340 0.000000 18 H 3.845622 2.375612 0.000000 19 O 6.062455 4.688877 2.326286 0.000000 20 H 9.100217 8.188045 5.839060 3.709730 0.000000 21 H 8.402110 7.194275 4.853996 2.633455 1.813559 22 H 8.401513 7.209116 4.858981 2.636535 1.813718 21 22 21 H 0.000000 22 H 1.841419 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 -3.623691 -1.803928 -0.079179 2 8 0 -2.628662 -0.804448 -0.030904 3 6 0 -1.315553 -1.199756 -0.042576 4 6 0 -0.272614 -0.313750 -0.005832 5 6 0 0.994660 -0.779923 -0.020535 6 6 0 2.041297 0.065890 0.014660 7 6 0 1.841028 1.393495 0.065268 8 6 0 0.587306 1.870867 0.080904 9 6 0 -0.451952 1.022018 0.045589 10 7 0 -1.782473 1.649111 0.067662 11 8 0 -2.588669 1.135433 0.828001 12 8 0 -1.968407 2.506647 -0.782057 13 1 0 0.418967 2.961111 0.122872 14 1 0 2.677685 2.111779 0.094292 15 7 0 3.427415 -0.460547 -0.000956 16 8 0 4.330284 0.359866 0.067106 17 8 0 3.562631 -1.672287 -0.080781 18 1 0 1.194774 -1.863000 -0.060380 19 8 0 -1.071244 -2.388319 -0.088876 20 1 0 -4.616805 -1.297184 -0.066076 21 1 0 -3.533220 -2.391693 -1.023621 22 1 0 -3.546333 -2.465572 0.816268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9989655 0.3668271 0.2750639 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 1118.6851826916 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.01D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.17D-07 NBFU= 466 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) = -868.994160901 A.U. after 17 cycles NFock= 17 Conv=0.78D-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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69353 -19.69292 -19.69283 -19.68849 -19.68343 Alpha occ. eigenvalues -- -19.63485 -15.03145 -15.02347 -10.70117 -10.64849 Alpha occ. eigenvalues -- -10.64123 -10.61059 -10.60886 -10.60617 -10.60587 Alpha occ. eigenvalues -- -10.60092 -1.39427 -1.39214 -1.25886 -1.21383 Alpha occ. eigenvalues -- -1.21199 -1.16339 -1.07857 -0.98714 -0.94858 Alpha occ. eigenvalues -- -0.88789 -0.85421 -0.79307 -0.78101 -0.74395 Alpha occ. eigenvalues -- -0.70153 -0.68291 -0.66920 -0.66360 -0.65427 Alpha occ. eigenvalues -- -0.64081 -0.62907 -0.61798 -0.59801 -0.59196 Alpha occ. eigenvalues -- -0.57415 -0.55911 -0.54782 -0.53416 -0.52418 Alpha occ. eigenvalues -- -0.48552 -0.47781 -0.45007 -0.42590 -0.42137 Alpha occ. eigenvalues -- -0.41374 -0.41259 -0.40985 -0.40178 -0.38857 Alpha occ. eigenvalues -- -0.38091 -0.37695 -0.36736 Alpha virt. eigenvalues -- -0.09587 -0.06789 -0.04333 -0.00372 0.00379 Alpha virt. eigenvalues -- 0.01090 0.02064 0.02945 0.03088 0.04113 Alpha virt. eigenvalues -- 0.05038 0.05197 0.05312 0.06673 0.07035 Alpha virt. eigenvalues -- 0.07505 0.08069 0.08934 0.09303 0.11106 Alpha virt. eigenvalues -- 0.11403 0.11716 0.12396 0.12930 0.13110 Alpha virt. eigenvalues -- 0.13954 0.14363 0.14855 0.15314 0.15878 Alpha virt. eigenvalues -- 0.16178 0.16922 0.17621 0.18161 0.18541 Alpha virt. eigenvalues -- 0.19288 0.19459 0.19526 0.20010 0.20655 Alpha virt. eigenvalues -- 0.20974 0.21686 0.22220 0.22686 0.22815 Alpha virt. eigenvalues -- 0.23253 0.23659 0.23899 0.24363 0.25074 Alpha virt. eigenvalues -- 0.25868 0.26415 0.27310 0.27912 0.28910 Alpha virt. eigenvalues -- 0.29087 0.29422 0.30231 0.30750 0.31008 Alpha virt. eigenvalues -- 0.31570 0.31828 0.32634 0.33288 0.33368 Alpha virt. eigenvalues -- 0.34522 0.34880 0.35153 0.35354 0.35712 Alpha virt. eigenvalues -- 0.36314 0.37068 0.37227 0.38462 0.39813 Alpha virt. eigenvalues -- 0.40476 0.41764 0.42571 0.43293 0.44718 Alpha virt. eigenvalues -- 0.45117 0.45724 0.46379 0.47388 0.49672 Alpha virt. eigenvalues -- 0.49778 0.50672 0.50968 0.51470 0.53289 Alpha virt. eigenvalues -- 0.53696 0.54105 0.54558 0.55343 0.56291 Alpha virt. eigenvalues -- 0.58324 0.58990 0.59671 0.60605 0.60972 Alpha virt. eigenvalues -- 0.61839 0.63208 0.63927 0.64557 0.65197 Alpha virt. eigenvalues -- 0.65948 0.67024 0.67685 0.68401 0.69650 Alpha virt. eigenvalues -- 0.70312 0.71198 0.72424 0.73121 0.74724 Alpha virt. eigenvalues -- 0.75682 0.76784 0.76983 0.77941 0.78053 Alpha virt. eigenvalues -- 0.80217 0.81651 0.82722 0.83292 0.84010 Alpha virt. eigenvalues -- 0.84790 0.86298 0.86988 0.88165 0.89199 Alpha virt. eigenvalues -- 0.89590 0.90482 0.91241 0.92697 0.94971 Alpha virt. eigenvalues -- 0.95613 0.96481 0.97374 0.98703 1.00532 Alpha virt. eigenvalues -- 1.01862 1.02397 1.04011 1.05291 1.06473 Alpha virt. eigenvalues -- 1.07467 1.08573 1.09035 1.09985 1.10637 Alpha virt. eigenvalues -- 1.12147 1.13312 1.13906 1.14240 1.15925 Alpha virt. eigenvalues -- 1.16128 1.16880 1.17546 1.18385 1.18793 Alpha virt. eigenvalues -- 1.20156 1.20905 1.22071 1.22952 1.23343 Alpha virt. eigenvalues -- 1.23513 1.24561 1.25367 1.26549 1.28878 Alpha virt. eigenvalues -- 1.29712 1.30879 1.32498 1.32691 1.34209 Alpha virt. eigenvalues -- 1.35099 1.36147 1.36415 1.38038 1.38770 Alpha virt. eigenvalues -- 1.40892 1.42326 1.44924 1.45205 1.47055 Alpha virt. eigenvalues -- 1.47512 1.51173 1.54159 1.54601 1.55000 Alpha virt. eigenvalues -- 1.56963 1.59412 1.61246 1.61728 1.63028 Alpha virt. eigenvalues -- 1.64400 1.66604 1.67144 1.67962 1.68566 Alpha virt. eigenvalues -- 1.69680 1.71047 1.72371 1.73454 1.76296 Alpha virt. eigenvalues -- 1.77214 1.77722 1.79210 1.79907 1.81921 Alpha virt. eigenvalues -- 1.83813 1.84905 1.85823 1.87812 1.88571 Alpha virt. eigenvalues -- 1.89182 1.91390 1.92368 1.93563 1.95357 Alpha virt. eigenvalues -- 1.97101 1.99345 2.02021 2.03129 2.03424 Alpha virt. eigenvalues -- 2.06414 2.07463 2.10912 2.13582 2.15196 Alpha virt. eigenvalues -- 2.17178 2.19184 2.21949 2.22363 2.27022 Alpha virt. eigenvalues -- 2.29333 2.29817 2.31265 2.33777 2.35868 Alpha virt. eigenvalues -- 2.37627 2.41281 2.43332 2.51079 2.54301 Alpha virt. eigenvalues -- 2.54650 2.56896 2.58769 2.61688 2.62779 Alpha virt. eigenvalues -- 2.64259 2.66044 2.69592 2.69793 2.70051 Alpha virt. eigenvalues -- 2.73746 2.74822 2.76211 2.78189 2.78720 Alpha virt. eigenvalues -- 2.82511 2.84307 2.85688 2.89053 2.92330 Alpha virt. eigenvalues -- 2.93926 2.97225 3.01100 3.03843 3.04947 Alpha virt. eigenvalues -- 3.07297 3.11903 3.14679 3.16804 3.18571 Alpha virt. eigenvalues -- 3.20279 3.21427 3.23492 3.24488 3.27297 Alpha virt. eigenvalues -- 3.28602 3.30707 3.31244 3.35502 3.36669 Alpha virt. eigenvalues -- 3.38643 3.40937 3.42391 3.45296 3.46456 Alpha virt. eigenvalues -- 3.48093 3.49596 3.50955 3.52327 3.56107 Alpha virt. eigenvalues -- 3.57342 3.58286 3.58798 3.60685 3.62545 Alpha virt. eigenvalues -- 3.65963 3.68243 3.69297 3.71024 3.72099 Alpha virt. eigenvalues -- 3.74967 3.81254 3.82649 3.84865 3.85845 Alpha virt. eigenvalues -- 3.88028 3.88616 3.92648 3.93676 3.98076 Alpha virt. eigenvalues -- 3.99290 4.02227 4.06541 4.07500 4.13634 Alpha virt. eigenvalues -- 4.13897 4.17940 4.20470 4.25457 4.36652 Alpha virt. eigenvalues -- 4.46561 4.48617 4.50875 4.62162 4.70042 Alpha virt. eigenvalues -- 4.74446 4.81107 4.81972 4.83292 4.88613 Alpha virt. eigenvalues -- 4.93404 4.97841 5.00383 5.03247 5.08889 Alpha virt. eigenvalues -- 5.09209 5.10191 5.10759 5.11164 5.13987 Alpha virt. eigenvalues -- 5.15410 5.17218 5.19916 5.27277 5.40993 Alpha virt. eigenvalues -- 5.44458 5.45210 5.48645 5.52313 5.57571 Alpha virt. eigenvalues -- 5.65457 5.96977 6.03255 6.06866 6.19837 Alpha virt. eigenvalues -- 6.39037 6.40045 6.70925 6.73158 6.73626 Alpha virt. eigenvalues -- 6.77014 6.79853 6.80265 6.81882 6.84239 Alpha virt. eigenvalues -- 6.84768 6.89751 6.92593 6.93027 6.93259 Alpha virt. eigenvalues -- 6.96196 6.97235 7.01171 7.01547 7.03785 Alpha virt. eigenvalues -- 7.07624 7.10746 7.14217 7.14944 7.20740 Alpha virt. eigenvalues -- 7.23402 7.24377 7.26275 7.28082 7.34596 Alpha virt. eigenvalues -- 7.49427 7.52221 23.70275 24.03824 24.17873 Alpha virt. eigenvalues -- 24.18440 24.26310 24.30126 24.35835 24.37712 Alpha virt. eigenvalues -- 35.62476 35.66681 50.03706 50.04960 50.10776 Alpha virt. eigenvalues -- 50.12402 50.14298 50.17399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068810 0.147036 0.220079 -0.156980 -0.073961 0.016529 2 O 0.147036 8.535659 0.155102 -0.023572 -0.066923 -0.015421 3 C 0.220079 0.155102 12.954130 -0.851699 -3.312715 0.079688 4 C -0.156980 -0.023572 -0.851699 22.001409 -0.262464 -5.849096 5 C -0.073961 -0.066923 -3.312715 -0.262464 13.456657 -0.421496 6 C 0.016529 -0.015421 0.079688 -5.849096 -0.421496 14.959661 7 C -0.007870 0.011540 0.389825 -2.776501 -4.082454 0.082129 8 C -0.028386 -0.115452 0.232398 0.799769 -1.331590 -1.553436 9 C -0.152460 0.045966 -5.249433 -7.451086 2.321943 -0.763019 10 N -0.010638 0.130974 -0.405893 -0.298816 0.031217 -0.017299 11 O 0.009760 -0.229559 0.184881 0.064923 0.054795 0.026776 12 O -0.000738 -0.003194 0.058075 0.062471 -0.021930 0.024467 13 H 0.000038 0.000253 0.008400 0.019262 -0.015322 -0.004127 14 H 0.000004 0.000004 0.005962 0.026076 -0.023833 -0.021207 15 N -0.000213 0.000404 -0.067258 -0.086274 0.454294 -0.110289 16 O -0.000012 0.000012 0.014519 0.041859 -0.213512 -0.471617 17 O -0.000101 -0.000078 0.041464 0.170155 0.109166 -0.405731 18 H 0.000025 0.001040 -0.011282 -0.009970 0.423187 -0.064930 19 O -0.017347 -0.106444 0.713256 -0.493978 0.039620 0.195845 20 H 0.393851 -0.061898 0.012144 0.003099 0.007023 0.000128 21 H 0.431411 -0.052525 -0.009829 0.018214 -0.015101 -0.002264 22 H 0.434762 -0.048366 -0.011247 0.018325 -0.014617 -0.002094 7 8 9 10 11 12 1 C -0.007870 -0.028386 -0.152460 -0.010638 0.009760 -0.000738 2 O 0.011540 -0.115452 0.045966 0.130974 -0.229559 -0.003194 3 C 0.389825 0.232398 -5.249433 -0.405893 0.184881 0.058075 4 C -2.776501 0.799769 -7.451086 -0.298816 0.064923 0.062471 5 C -4.082454 -1.331590 2.321943 0.031217 0.054795 -0.021930 6 C 0.082129 -1.553436 -0.763019 -0.017299 0.026776 0.024467 7 C 12.125351 -0.372426 -0.050865 -0.010341 0.002087 0.085070 8 C -0.372426 14.045514 -6.231466 -0.038895 0.227261 -0.128451 9 C -0.050865 -6.231466 24.498446 0.488467 -0.485091 -0.042574 10 N -0.010341 -0.038895 0.488467 6.871930 0.089167 0.272062 11 O 0.002087 0.227261 -0.485091 0.089167 8.095960 -0.020469 12 O 0.085070 -0.128451 -0.042574 0.272062 -0.020469 7.839579 13 H -0.016818 0.382151 -0.020948 -0.001701 0.000466 0.002989 14 H 0.419710 -0.042735 -0.006060 -0.000656 0.000066 0.000103 15 N -0.383270 -0.057642 0.104201 -0.000395 0.000028 0.000028 16 O 0.447528 0.134430 0.018763 -0.000130 0.000004 0.000013 17 O 0.124939 0.020320 -0.088906 0.000074 0.000022 -0.000006 18 H 0.005037 -0.002839 0.012279 -0.000279 0.000007 0.000090 19 O 0.013551 0.068974 -0.267420 0.006865 0.008310 -0.000130 20 H 0.000221 0.003331 0.008003 -0.001766 0.003683 -0.000097 21 H 0.000348 -0.003824 0.011703 0.001086 -0.002479 0.000055 22 H 0.000226 -0.002711 0.006163 0.000210 -0.001482 0.000008 13 14 15 16 17 18 1 C 0.000038 0.000004 -0.000213 -0.000012 -0.000101 0.000025 2 O 0.000253 0.000004 0.000404 0.000012 -0.000078 0.001040 3 C 0.008400 0.005962 -0.067258 0.014519 0.041464 -0.011282 4 C 0.019262 0.026076 -0.086274 0.041859 0.170155 -0.009970 5 C -0.015322 -0.023833 0.454294 -0.213512 0.109166 0.423187 6 C -0.004127 -0.021207 -0.110289 -0.471617 -0.405731 -0.064930 7 C -0.016818 0.419710 -0.383270 0.447528 0.124939 0.005037 8 C 0.382151 -0.042735 -0.057642 0.134430 0.020320 -0.002839 9 C -0.020948 -0.006060 0.104201 0.018763 -0.088906 0.012279 10 N -0.001701 -0.000656 -0.000395 -0.000130 0.000074 -0.000279 11 O 0.000466 0.000066 0.000028 0.000004 0.000022 0.000007 12 O 0.002989 0.000103 0.000028 0.000013 -0.000006 0.000090 13 H 0.483231 -0.005298 -0.000172 0.000154 0.000028 0.000037 14 H -0.005298 0.469634 -0.008288 0.002082 0.000375 -0.000098 15 N -0.000172 -0.008288 6.391293 0.417915 0.389407 -0.006012 16 O 0.000154 0.002082 0.417915 7.768936 -0.047195 0.000718 17 O 0.000028 0.000375 0.389407 -0.047195 7.776588 0.004679 18 H 0.000037 -0.000098 -0.006012 0.000718 0.004679 0.412853 19 O -0.000037 0.000007 -0.000301 -0.000045 0.000172 0.007731 20 H 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000016 22 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000017 19 20 21 22 1 C -0.017347 0.393851 0.431411 0.434762 2 O -0.106444 -0.061898 -0.052525 -0.048366 3 C 0.713256 0.012144 -0.009829 -0.011247 4 C -0.493978 0.003099 0.018214 0.018325 5 C 0.039620 0.007023 -0.015101 -0.014617 6 C 0.195845 0.000128 -0.002264 -0.002094 7 C 0.013551 0.000221 0.000348 0.000226 8 C 0.068974 0.003331 -0.003824 -0.002711 9 C -0.267420 0.008003 0.011703 0.006163 10 N 0.006865 -0.001766 0.001086 0.000210 11 O 0.008310 0.003683 -0.002479 -0.001482 12 O -0.000130 -0.000097 0.000055 0.000008 13 H -0.000037 0.000000 0.000000 0.000000 14 H 0.000007 0.000000 0.000000 0.000000 15 N -0.000301 0.000002 -0.000002 -0.000004 16 O -0.000045 0.000000 0.000000 0.000000 17 O 0.000172 0.000000 0.000000 0.000000 18 H 0.007731 -0.000001 0.000016 0.000017 19 O 8.302895 0.003754 -0.011704 -0.009807 20 H 0.003754 0.507567 -0.025404 -0.025049 21 H -0.011704 -0.025404 0.513321 -0.026536 22 H -0.009807 -0.025049 -0.026536 0.506641 Mulliken charges: 1 1 C -0.273598 2 O -0.304560 3 C 0.849435 4 C 1.034875 5 C -1.041986 6 C 0.316803 7 C -0.007017 8 C -0.004296 9 C -0.706606 10 N -0.105244 11 O -0.029116 12 O -0.127421 13 H 0.167413 14 H 0.184154 15 N -0.037452 16 O -0.114421 17 O -0.095373 18 H 0.227694 19 O -0.453767 20 H 0.171411 21 H 0.173515 22 H 0.175559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246887 2 O -0.304560 3 C 0.849435 4 C 1.034875 5 C -0.814292 6 C 0.316803 7 C 0.177137 8 C 0.163117 9 C -0.706606 10 N -0.105244 11 O -0.029116 12 O -0.127421 15 N -0.037452 16 O -0.114421 17 O -0.095373 19 O -0.453767 Electronic spatial extent (au): = 3690.5540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1941 Y= 1.3677 Z= 0.3883 Tot= 1.8567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9182 YY= -94.3113 ZZ= -89.7563 XY= 14.5923 XZ= 0.3982 YZ= 1.9772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2563 YY= 1.3506 ZZ= 5.9057 XY= 14.5923 XZ= 0.3982 YZ= 1.9772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.7202 YYY= 22.5189 ZZZ= -0.6290 XYY= 7.3382 XXY= -21.1304 XXZ= -3.1583 XZZ= 2.3156 YZZ= -7.5172 YYZ= 9.4831 XYZ= -3.4583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3467.8842 YYYY= -1262.4105 ZZZZ= -135.4421 XXXY= 163.3310 XXXZ= 7.1435 YYYX= 43.6241 YYYZ= 18.2764 ZZZX= -1.0253 ZZZY= -0.9384 XXYY= -753.5223 XXZZ= -545.8610 YYZZ= -230.5470 XXYZ= 0.4202 YYXZ= -11.9306 ZZXY= -0.8212 N-N= 1.118685182692D+03 E-N=-4.273123633420D+03 KE= 8.669075964130D+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 0.006056345 0.001375727 -0.022226078 2 8 0.030796472 0.017334657 0.013534302 3 6 0.008722983 -0.001572427 -0.147782515 4 6 -0.026600182 -0.002216773 0.044390245 5 6 0.061231703 0.000423556 -0.023203331 6 6 0.028913436 0.000088162 0.009561969 7 6 0.004691646 -0.000336918 0.066381221 8 6 -0.047754775 0.001336549 0.035855632 9 6 -0.040507302 -0.003391373 0.006419982 10 7 0.004422517 -0.000955252 -0.029935733 11 8 -0.030028449 0.000598894 0.056436298 12 8 -0.002076243 -0.013432933 -0.004527134 13 1 0.009981016 0.000904618 -0.010375875 14 1 0.004119879 -0.000447448 -0.014120218 15 7 0.011362038 0.000206214 0.001405133 16 8 0.000633225 0.000449720 -0.018218426 17 8 -0.014356828 -0.000614079 0.013587665 18 1 -0.013191753 0.000591924 0.004707460 19 8 -0.002680438 -0.000290589 -0.001199720 20 1 0.014920824 -0.000237657 0.011263259 21 1 -0.004382034 -0.015691672 0.003648170 22 1 -0.004274079 0.015877102 0.004397695 ------------------------------------------------------------------- Cartesian Forces: Max 0.147782515 RMS 0.027270499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133705833 RMS 0.030444299 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 --- 0.00596 0.00596 0.00752 0.00925 0.01544 Eigenvalues --- 0.02070 0.02107 0.02229 0.02357 0.02499 Eigenvalues --- 0.02679 0.02766 0.02774 0.02813 0.02845 Eigenvalues --- 0.02847 0.02856 0.10270 0.10632 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22376 0.23494 0.24606 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31965 0.31967 Eigenvalues --- 0.32076 0.33248 0.33345 0.33448 0.34251 Eigenvalues --- 0.35614 0.43820 0.49686 0.49963 0.50714 Eigenvalues --- 0.51175 0.55315 0.55919 0.56243 0.56673 Eigenvalues --- 0.94559 0.94575 0.94739 0.94745 0.97956 RFO step: Lambda=-1.84663062D-01 EMin= 5.96463411D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.23322847 RMS(Int)= 0.01017350 Iteration 2 RMS(Cart)= 0.02173433 RMS(Int)= 0.00088905 Iteration 3 RMS(Cart)= 0.00024008 RMS(Int)= 0.00088021 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00088021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 0.00293 0.00000 0.00261 0.00261 2.66932 R2 2.10705 -0.01766 0.00000 -0.01937 -0.01937 2.08768 R3 2.10908 -0.01614 0.00000 -0.01774 -0.01774 2.09133 R4 2.10904 -0.01654 0.00000 -0.01818 -0.01818 2.09086 R5 2.59152 -0.04308 0.00000 -0.03453 -0.03453 2.55699 R6 2.58698 0.13371 0.00000 0.10644 0.10644 2.69341 R7 2.29468 -0.00157 0.00000 -0.00075 -0.00075 2.29394 R8 2.55184 0.05334 0.00000 0.04096 0.04105 2.59289 R9 2.54874 0.11001 0.00000 0.08462 0.08472 2.63346 R10 2.54383 0.03084 0.00000 0.02179 0.02178 2.56561 R11 2.08272 -0.01353 0.00000 -0.01445 -0.01445 2.06827 R12 2.53900 0.03151 0.00000 0.02144 0.02133 2.56032 R13 2.80209 -0.00348 0.00000 -0.00366 -0.00366 2.79843 R14 2.53530 0.03900 0.00000 0.02803 0.02794 2.56324 R15 2.08451 -0.01376 0.00000 -0.01472 -0.01472 2.06979 R16 2.53664 0.05259 0.00000 0.04000 0.04002 2.57665 R17 2.08618 -0.01418 0.00000 -0.01520 -0.01520 2.07098 R18 2.77990 0.01872 0.00000 0.01919 0.01919 2.79910 R19 2.30820 -0.03658 0.00000 -0.01791 -0.01791 2.29029 R20 2.30822 -0.01019 0.00000 -0.00499 -0.00499 2.30324 R21 2.30893 -0.01816 0.00000 -0.00891 -0.00891 2.30003 R22 2.30900 -0.01972 0.00000 -0.00967 -0.00967 2.29933 A1 1.88151 -0.00925 0.00000 -0.01472 -0.01471 1.86680 A2 1.92281 0.00370 0.00000 0.00591 0.00592 1.92873 A3 1.92151 0.00229 0.00000 0.00357 0.00357 1.92508 A4 1.89810 0.00375 0.00000 0.00628 0.00630 1.90439 A5 1.89836 0.00380 0.00000 0.00620 0.00621 1.90457 A6 1.94026 -0.00443 0.00000 -0.00743 -0.00743 1.93283 A7 2.06088 -0.02137 0.00000 -0.02726 -0.02726 2.03362 A8 2.14443 0.03112 0.00000 0.03968 0.03950 2.18392 A9 2.06590 -0.01841 0.00000 -0.02349 -0.02368 2.04222 A10 2.07286 -0.01272 0.00000 -0.01624 -0.01642 2.05644 A11 2.08431 -0.08678 0.00000 -0.11271 -0.11285 1.97146 A12 2.14207 0.11375 0.00000 0.14305 0.14283 2.28490 A13 2.05680 -0.02696 0.00000 -0.03033 -0.03019 2.02661 A14 2.10885 0.01819 0.00000 0.02361 0.02367 2.13252 A15 2.10603 -0.01288 0.00000 -0.01789 -0.01795 2.08808 A16 2.06830 -0.00531 0.00000 -0.00571 -0.00576 2.06255 A17 2.10128 0.01080 0.00000 0.00820 0.00807 2.10935 A18 2.09840 -0.00803 0.00000 -0.00746 -0.00740 2.09101 A19 2.08351 -0.00277 0.00000 -0.00074 -0.00068 2.08283 A20 2.08440 -0.00575 0.00000 -0.01297 -0.01318 2.07122 A21 2.13100 -0.00255 0.00000 -0.00224 -0.00213 2.12887 A22 2.06779 0.00829 0.00000 0.01520 0.01531 2.08309 A23 2.09229 0.01512 0.00000 0.02123 0.02113 2.11342 A24 2.08787 -0.00502 0.00000 -0.00652 -0.00650 2.08137 A25 2.10302 -0.01010 0.00000 -0.01470 -0.01468 2.08834 A26 2.12275 -0.01141 0.00000 -0.00976 -0.00966 2.11309 A27 2.14483 0.08133 0.00000 0.10133 0.10127 2.24610 A28 2.01561 -0.06992 0.00000 -0.09158 -0.09163 1.92398 A29 2.01202 0.03882 0.00000 0.05380 0.04920 2.06122 A30 2.01144 -0.00499 0.00000 -0.00208 -0.00668 2.00475 A31 2.24954 -0.02530 0.00000 -0.02792 -0.03252 2.21702 A32 2.03957 0.00111 0.00000 0.00141 0.00141 2.04098 A33 2.04454 0.00129 0.00000 0.00165 0.00165 2.04619 A34 2.19908 -0.00240 0.00000 -0.00306 -0.00306 2.19602 D1 -3.13702 -0.00038 0.00000 -0.00083 -0.00082 -3.13784 D2 -1.06823 0.00076 0.00000 0.00136 0.00134 -1.06689 D3 1.07779 -0.00078 0.00000 -0.00162 -0.00161 1.07618 D4 3.13573 -0.00802 0.00000 -0.02140 -0.02135 3.11438 D5 -0.00458 0.00588 0.00000 0.01563 0.01558 0.01100 D6 -3.14143 0.02162 0.00000 0.05722 0.05744 -3.08399 D7 0.00059 0.01277 0.00000 0.03397 0.03379 0.03438 D8 -0.00112 0.00766 0.00000 0.02006 0.02023 0.01911 D9 3.14090 -0.00119 0.00000 -0.00320 -0.00342 3.13748 D10 3.14158 -0.01234 0.00000 -0.03221 -0.03035 3.11123 D11 -0.00138 -0.00795 0.00000 -0.02078 -0.01920 -0.02058 D12 -0.00042 -0.00388 0.00000 -0.01004 -0.01040 -0.01082 D13 3.13980 0.00051 0.00000 0.00139 0.00075 3.14055 D14 3.14157 0.01621 0.00000 0.04236 0.04357 -3.09804 D15 0.00062 0.01863 0.00000 0.04879 0.05001 0.05062 D16 0.00041 0.00751 0.00000 0.01947 0.01933 0.01974 D17 -3.14055 0.00992 0.00000 0.02590 0.02577 -3.11478 D18 0.00005 -0.00093 0.00000 -0.00247 -0.00209 -0.00204 D19 3.14073 0.00097 0.00000 0.00261 0.00280 -3.13965 D20 -3.14020 -0.00522 0.00000 -0.01365 -0.01308 3.12990 D21 0.00048 -0.00332 0.00000 -0.00857 -0.00819 -0.00771 D22 0.00035 0.00230 0.00000 0.00605 0.00608 0.00643 D23 -3.14081 0.00101 0.00000 0.00266 0.00264 -3.13817 D24 -3.14034 0.00042 0.00000 0.00101 0.00122 -3.13913 D25 0.00168 -0.00087 0.00000 -0.00238 -0.00223 -0.00054 D26 -3.11017 -0.00096 0.00000 -0.00256 -0.00246 -3.11262 D27 0.03167 -0.00111 0.00000 -0.00300 -0.00290 0.02877 D28 0.03052 0.00093 0.00000 0.00248 0.00237 0.03289 D29 -3.11083 0.00078 0.00000 0.00203 0.00193 -3.10890 D30 -0.00037 0.00124 0.00000 0.00314 0.00302 0.00266 D31 3.14116 -0.00293 0.00000 -0.00768 -0.00761 3.13355 D32 3.14081 0.00248 0.00000 0.00640 0.00637 -3.13601 D33 -0.00085 -0.00169 0.00000 -0.00443 -0.00426 -0.00511 D34 -0.00002 -0.00629 0.00000 -0.01627 -0.01621 -0.01623 D35 3.14099 -0.00848 0.00000 -0.02218 -0.02150 3.11948 D36 -3.14154 -0.00208 0.00000 -0.00535 -0.00554 3.13610 D37 -0.00054 -0.00427 0.00000 -0.01126 -0.01083 -0.01137 D38 0.78540 0.04720 0.00000 0.13568 0.13573 0.92113 D39 -2.21712 -0.00835 0.00000 -0.02313 -0.02300 -2.24012 D40 -2.35560 0.04946 0.00000 0.14172 0.14158 -2.21401 D41 0.92507 -0.00609 0.00000 -0.01710 -0.01714 0.90793 Item Value Threshold Converged? Maximum Force 0.133706 0.000450 NO RMS Force 0.030444 0.000300 NO Maximum Displacement 0.988279 0.001800 NO RMS Displacement 0.245615 0.001200 NO Predicted change in Energy=-8.711857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263052 0.047326 -0.186367 2 8 0 0.056422 0.027132 1.210835 3 6 0 1.164897 -0.030321 1.984699 4 6 0 1.171167 -0.027383 3.409975 5 6 0 2.436930 -0.020957 3.939562 6 6 0 2.660598 0.017607 5.278117 7 6 0 1.627937 0.054080 6.154440 8 6 0 0.361522 0.043708 5.668717 9 6 0 0.122297 -0.005484 4.327262 10 7 0 -1.335657 -0.036850 4.067657 11 8 0 -1.771527 -0.923474 3.365674 12 8 0 -1.973234 0.844209 4.617887 13 1 0 -0.480958 0.065264 6.369284 14 1 0 1.787286 0.088674 7.237518 15 7 0 4.049255 0.025148 5.792448 16 8 0 4.189469 0.028884 7.001461 17 8 0 4.947218 0.026840 4.971386 18 1 0 3.303402 -0.038243 3.271118 19 8 0 2.235819 -0.047481 1.413397 20 1 0 -0.734226 0.098499 -0.658911 21 1 0 0.848834 0.939563 -0.478812 22 1 0 0.771622 -0.879563 -0.512613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412543 0.000000 3 C 2.352208 1.353101 0.000000 4 C 3.709977 2.466140 1.425293 0.000000 5 C 4.664086 3.621475 2.332305 1.372101 0.000000 6 C 5.967386 4.829556 3.617460 2.389641 1.357662 7 C 6.486046 5.187449 4.196221 2.783409 2.359192 8 C 5.855913 4.468341 3.771323 2.400519 2.702124 9 C 4.516132 3.117294 2.564221 1.393565 2.346930 10 N 4.545292 3.178586 3.254462 2.591679 3.774795 11 O 4.207013 2.981339 3.365620 3.076424 4.342234 12 O 5.358811 4.049089 4.188836 3.479365 4.545128 13 H 6.597760 5.186505 4.684288 3.390517 3.798033 14 H 7.578857 6.270613 5.290901 3.878551 3.363120 15 N 7.076868 6.077327 4.777191 3.736620 2.456604 16 O 8.190358 7.114312 5.858280 4.691705 3.528329 17 O 6.967370 6.169411 4.819701 4.086503 2.714497 18 H 4.604916 3.846026 2.495624 2.136779 1.094481 19 O 2.541661 2.190061 1.213901 2.262789 2.534297 20 H 1.104754 2.031297 3.257597 4.494686 5.587169 21 H 1.106685 2.077343 2.666357 4.020143 4.792356 22 H 1.106437 2.074579 2.666917 4.033924 4.830353 6 7 8 9 10 6 C 0.000000 7 C 1.354865 0.000000 8 C 2.332166 1.356408 0.000000 9 C 2.710652 2.368351 1.363507 0.000000 10 N 4.175911 3.625717 2.334588 1.481218 0.000000 11 O 4.918008 4.504352 3.284715 2.313855 1.211968 12 O 4.753059 3.994213 2.682561 2.279844 1.218820 13 H 3.326001 2.119840 1.095916 2.130440 2.457321 14 H 2.146387 1.095284 2.120368 3.354199 4.451578 15 N 1.480865 2.448398 3.689854 4.191505 5.654735 16 O 2.303799 2.698060 4.053345 4.867691 6.256081 17 O 2.307120 3.523916 4.638444 4.867834 6.347858 18 H 2.108166 3.336053 3.796031 3.352006 4.706946 19 O 3.888539 4.780934 4.650704 3.599909 4.449792 20 H 6.839567 7.211349 6.422036 5.060273 4.766601 21 H 6.105303 6.737293 6.231544 4.951698 5.137681 22 H 6.156760 6.786351 6.263341 4.960849 5.111718 11 12 13 14 15 11 O 0.000000 12 O 2.175644 0.000000 13 H 3.415384 2.429205 0.000000 14 H 5.355443 4.644869 2.428849 0.000000 15 N 6.377352 6.190382 4.566965 2.684915 0.000000 16 O 7.046944 6.657710 4.713158 2.414495 1.217122 17 O 6.973016 6.977515 5.605416 3.889004 1.216752 18 H 5.152424 5.516828 4.891904 4.248182 2.630099 19 O 4.542859 5.364699 5.652823 5.842954 4.740245 20 H 4.279919 5.471364 7.032836 8.289253 8.031632 21 H 5.011713 5.826620 7.030588 7.819620 7.099828 22 H 4.637956 6.068579 7.058481 7.876140 7.163461 16 17 18 19 20 16 O 0.000000 17 O 2.166886 0.000000 18 H 3.834721 2.365857 0.000000 19 O 5.920224 4.473980 2.142650 0.000000 20 H 9.106532 7.999012 5.636157 3.624491 0.000000 21 H 8.242795 6.880005 4.587263 2.545277 1.801639 22 H 8.304713 6.952079 4.629724 2.558465 1.801551 21 22 21 H 0.000000 22 H 1.821078 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 -3.501135 -2.260500 -0.139681 2 8 0 -2.690385 -1.105140 -0.083968 3 6 0 -1.354379 -1.307466 -0.012992 4 6 0 -0.369493 -0.277699 0.019221 5 6 0 0.913509 -0.764080 0.019520 6 6 0 1.997009 0.053985 0.012887 7 6 0 1.850738 1.400897 0.003238 8 6 0 0.597380 1.919464 0.007970 9 6 0 -0.499548 1.109771 0.025234 10 7 0 -1.736679 1.923696 0.057495 11 8 0 -2.547674 1.695311 0.928697 12 8 0 -1.809222 2.780297 -0.806503 13 1 0 0.468056 3.007722 0.007941 14 1 0 2.711787 2.077777 -0.005410 15 7 0 3.358727 -0.527979 0.011079 16 8 0 4.292095 0.252768 0.036484 17 8 0 3.445754 -1.741326 -0.015386 18 1 0 1.082397 -1.845446 0.015954 19 8 0 -0.970291 -2.458997 -0.015312 20 1 0 -4.549273 -1.916197 -0.197499 21 1 0 -3.265223 -2.856564 -1.041793 22 1 0 -3.368779 -2.866839 0.776309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8081680 0.3804658 0.2658636 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 1095.9351030952 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.08D-06 NBF= 468 NBsUse= 466 1.00D-06 EigRej= 8.94D-07 NBFU= 466 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010278 0.001297 0.003099 Ang= 1.24 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) = -869.025137830 A.U. after 17 cycles NFock= 17 Conv=0.43D-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 0.002421733 0.000460041 -0.019170792 2 8 -0.010059127 -0.000320495 0.045929270 3 6 0.015162635 0.002591039 -0.096210383 4 6 -0.031079330 -0.002814138 0.034926682 5 6 0.035723437 0.000338111 -0.012322940 6 6 0.014969553 -0.000087349 0.004815837 7 6 0.005504354 0.000529532 0.041827151 8 6 -0.024521212 0.000114809 0.021300630 9 6 -0.010087776 -0.000499397 -0.003250833 10 7 -0.002016432 0.005995395 -0.018207321 11 8 0.003561154 0.006636159 0.006322684 12 8 0.001117968 -0.010789143 -0.006867749 13 1 0.006518669 0.000727466 -0.007883629 14 1 0.002411696 -0.000501601 -0.009681291 15 7 0.007278139 0.000001922 -0.000610861 16 8 -0.000798831 0.000073597 -0.010296659 17 8 -0.007998981 -0.000131291 0.008573857 18 1 -0.009484158 0.000480718 0.004347463 19 8 -0.001785758 -0.002157613 0.001136326 20 1 0.008691321 -0.000658668 0.009095151 21 1 -0.003201786 -0.010934270 0.003075719 22 1 -0.002327269 0.010945175 0.003151690 ------------------------------------------------------------------- Cartesian Forces: Max 0.096210383 RMS 0.017658854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058078049 RMS 0.013339600 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= -3.10D-02 DEPred=-8.71D-02 R= 3.56D-01 Trust test= 3.56D-01 RLast= 3.77D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00596 0.00753 0.00915 0.01544 Eigenvalues --- 0.02071 0.02107 0.02224 0.02382 0.02530 Eigenvalues --- 0.02697 0.02772 0.02800 0.02842 0.02847 Eigenvalues --- 0.02857 0.02946 0.10241 0.10686 0.15946 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.22391 0.23373 0.23680 0.24615 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31414 0.31966 0.32040 Eigenvalues --- 0.33050 0.33302 0.33414 0.34245 0.35462 Eigenvalues --- 0.40166 0.43813 0.48876 0.49753 0.50764 Eigenvalues --- 0.54228 0.54801 0.56029 0.56666 0.93010 Eigenvalues --- 0.94106 0.94568 0.94672 0.97935 1.02551 RFO step: Lambda=-3.56222735D-02 EMin= 5.96462937D-03 Quartic linear search produced a step of -0.17055. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.12233644 RMS(Int)= 0.00402704 Iteration 2 RMS(Cart)= 0.00682894 RMS(Int)= 0.00014507 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00014497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66932 0.00464 -0.00045 0.00941 0.00896 2.67828 R2 2.08768 -0.01178 0.00330 -0.03848 -0.03517 2.05251 R3 2.09133 -0.01132 0.00303 -0.03645 -0.03342 2.05791 R4 2.09086 -0.01116 0.00310 -0.03639 -0.03329 2.05757 R5 2.55699 -0.02047 0.00589 -0.05437 -0.04848 2.50851 R6 2.69341 0.05297 -0.01815 0.15273 0.13457 2.82799 R7 2.29394 -0.00207 0.00013 -0.00216 -0.00203 2.29191 R8 2.59289 0.02561 -0.00700 0.06325 0.05622 2.64911 R9 2.63346 0.00073 -0.01445 0.06239 0.04791 2.68136 R10 2.56561 0.02268 -0.00371 0.04623 0.04252 2.60813 R11 2.06827 -0.01018 0.00246 -0.03098 -0.02851 2.03976 R12 2.56032 0.02794 -0.00364 0.05331 0.04970 2.61003 R13 2.79843 -0.00225 0.00062 -0.00708 -0.00645 2.79198 R14 2.56324 0.02856 -0.00477 0.05812 0.05339 2.61663 R15 2.06979 -0.00924 0.00251 -0.02926 -0.02675 2.04304 R16 2.57665 0.02533 -0.00683 0.06154 0.05472 2.63137 R17 2.07098 -0.01003 0.00259 -0.03129 -0.02870 2.04228 R18 2.79910 0.00064 -0.00327 0.01451 0.01124 2.81034 R19 2.29029 -0.00979 0.00305 -0.02175 -0.01869 2.27160 R20 2.30324 -0.01149 0.00085 -0.01291 -0.01206 2.29118 R21 2.30003 -0.01031 0.00152 -0.01508 -0.01356 2.28647 R22 2.29933 -0.01170 0.00165 -0.01678 -0.01513 2.28420 A1 1.86680 -0.00596 0.00251 -0.03007 -0.02753 1.83927 A2 1.92873 0.00076 -0.00101 0.00550 0.00451 1.93324 A3 1.92508 0.00121 -0.00061 0.00608 0.00549 1.93057 A4 1.90439 0.00360 -0.00107 0.01863 0.01758 1.92197 A5 1.90457 0.00332 -0.00106 0.01754 0.01651 1.92108 A6 1.93283 -0.00293 0.00127 -0.01754 -0.01626 1.91657 A7 2.03362 -0.00730 0.00465 -0.03685 -0.03220 2.00142 A8 2.18392 -0.05808 -0.00674 -0.13097 -0.13779 2.04614 A9 2.04222 0.02928 0.00404 0.06418 0.06813 2.11035 A10 2.05644 0.02882 0.00280 0.06752 0.07024 2.12668 A11 1.97146 0.02906 0.01925 0.00914 0.02842 1.99989 A12 2.28490 -0.03296 -0.02436 0.00372 -0.02058 2.26432 A13 2.02661 0.00389 0.00515 -0.01288 -0.00780 2.01881 A14 2.13252 -0.00712 -0.00404 -0.00659 -0.01067 2.12185 A15 2.08808 0.00115 0.00306 -0.00943 -0.00635 2.08173 A16 2.06255 0.00598 0.00098 0.01604 0.01704 2.07959 A17 2.10935 0.00556 -0.00138 0.02562 0.02427 2.13362 A18 2.09101 -0.00440 0.00126 -0.01928 -0.01804 2.07297 A19 2.08283 -0.00116 0.00012 -0.00633 -0.00623 2.07660 A20 2.07122 -0.00539 0.00225 -0.01730 -0.01499 2.05623 A21 2.12887 -0.00122 0.00036 -0.01135 -0.01102 2.11785 A22 2.08309 0.00661 -0.00261 0.02866 0.02602 2.10911 A23 2.11342 -0.00565 -0.00360 -0.00245 -0.00603 2.10740 A24 2.08137 0.00477 0.00111 0.01106 0.01216 2.09353 A25 2.08834 0.00088 0.00250 -0.00859 -0.00610 2.08225 A26 2.11309 0.00872 0.00165 0.01373 0.01533 2.12842 A27 2.24610 -0.03432 -0.01727 -0.02659 -0.04385 2.20225 A28 1.92398 0.02560 0.01563 0.01281 0.02844 1.95242 A29 2.06122 -0.00463 -0.00839 0.01699 0.00793 2.06914 A30 2.00475 0.00886 0.00114 0.01799 0.01845 2.02321 A31 2.21702 -0.00426 0.00555 -0.03367 -0.02879 2.18823 A32 2.04098 -0.00014 -0.00024 0.00052 0.00028 2.04126 A33 2.04619 0.00115 -0.00028 0.00412 0.00384 2.05003 A34 2.19602 -0.00101 0.00052 -0.00464 -0.00412 2.19190 D1 -3.13784 -0.00001 0.00014 0.00006 0.00020 -3.13764 D2 -1.06689 0.00121 -0.00023 0.00766 0.00742 -1.05946 D3 1.07618 -0.00116 0.00027 -0.00665 -0.00636 1.06982 D4 3.11438 0.00059 0.00364 0.01211 0.01572 3.13010 D5 0.01100 -0.00077 -0.00266 -0.01305 -0.01568 -0.00468 D6 -3.08399 0.00020 -0.00980 -0.00771 -0.01756 -3.10155 D7 0.03438 -0.00015 -0.00576 -0.00946 -0.01520 0.01918 D8 0.01911 0.00155 -0.00345 0.01752 0.01405 0.03316 D9 3.13748 0.00121 0.00058 0.01578 0.01641 -3.12929 D10 3.11123 -0.00025 0.00518 0.00661 0.01140 3.12263 D11 -0.02058 -0.00033 0.00327 0.00359 0.00659 -0.01399 D12 -0.01082 0.00063 0.00177 0.00789 0.00966 -0.00116 D13 3.14055 0.00056 -0.00013 0.00487 0.00485 -3.13779 D14 -3.09804 -0.00028 -0.00743 -0.00619 -0.01381 -3.11185 D15 0.05062 0.00061 -0.00853 0.00448 -0.00436 0.04627 D16 0.01974 -0.00038 -0.00330 -0.00774 -0.01105 0.00869 D17 -3.11478 0.00050 -0.00439 0.00294 -0.00159 -3.11638 D18 -0.00204 -0.00031 0.00036 -0.00220 -0.00191 -0.00396 D19 -3.13965 -0.00025 -0.00048 -0.00311 -0.00363 3.13991 D20 3.12990 -0.00026 0.00223 0.00064 0.00277 3.13268 D21 -0.00771 -0.00020 0.00140 -0.00027 0.00106 -0.00665 D22 0.00643 -0.00026 -0.00104 -0.00382 -0.00485 0.00159 D23 -3.13817 0.00000 -0.00045 -0.00033 -0.00083 -3.13900 D24 -3.13913 -0.00033 -0.00021 -0.00295 -0.00315 3.14091 D25 -0.00054 -0.00007 0.00038 0.00055 0.00086 0.00032 D26 -3.11262 -0.00013 0.00042 -0.00155 -0.00116 -3.11379 D27 0.02877 -0.00014 0.00049 -0.00140 -0.00094 0.02783 D28 0.03289 -0.00009 -0.00040 -0.00252 -0.00289 0.03000 D29 -3.10890 -0.00010 -0.00033 -0.00237 -0.00267 -3.11157 D30 0.00266 0.00034 -0.00052 0.00381 0.00327 0.00593 D31 3.13355 0.00039 0.00130 0.00651 0.00776 3.14131 D32 -3.13601 0.00009 -0.00109 0.00047 -0.00066 -3.13666 D33 -0.00511 0.00015 0.00073 0.00318 0.00382 -0.00129 D34 -0.01623 -0.00004 0.00277 0.00206 0.00485 -0.01138 D35 3.11948 -0.00099 0.00367 -0.00697 -0.00364 3.11584 D36 3.13610 -0.00012 0.00094 -0.00077 0.00029 3.13639 D37 -0.01137 -0.00107 0.00185 -0.00981 -0.00820 -0.01957 D38 0.92113 0.00037 -0.02315 -0.07295 -0.09604 0.82509 D39 -2.24012 -0.00116 0.00392 -0.00695 -0.00302 -2.24313 D40 -2.21401 0.00120 -0.02415 -0.06323 -0.08739 -2.30140 D41 0.90793 -0.00032 0.00292 0.00277 0.00564 0.91356 Item Value Threshold Converged? Maximum Force 0.058078 0.000450 NO RMS Force 0.013340 0.000300 NO Maximum Displacement 0.440259 0.001800 NO RMS Displacement 0.122013 0.001200 NO Predicted change in Energy=-1.971824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131087 0.030736 -0.130893 2 8 0 0.068870 0.021502 1.284996 3 6 0 1.249072 -0.019349 1.891266 4 6 0 1.250745 -0.015865 3.387767 5 6 0 2.526150 -0.009116 3.969557 6 6 0 2.695593 0.017079 5.339027 7 6 0 1.626814 0.042710 6.213484 8 6 0 0.351191 0.039610 5.674915 9 6 0 0.160766 0.004398 4.295985 10 7 0 -1.281999 -0.027971 3.936760 11 8 0 -1.655833 -0.839587 3.132698 12 8 0 -1.971734 0.835779 4.434969 13 1 0 -0.510048 0.058887 6.327501 14 1 0 1.776462 0.065451 7.283963 15 7 0 4.068126 0.020606 5.885833 16 8 0 4.178520 0.013866 7.090714 17 8 0 4.982834 0.029963 5.095713 18 1 0 3.397135 -0.020086 3.332100 19 8 0 2.278144 -0.050643 1.250189 20 1 0 -0.901863 0.069079 -0.464426 21 1 0 0.672732 0.905432 -0.487883 22 1 0 0.609361 -0.875305 -0.499500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417285 0.000000 3 C 2.311174 1.327445 0.000000 4 C 3.692800 2.412441 1.496507 0.000000 5 C 4.748853 3.639510 2.439329 1.401850 0.000000 6 C 6.041266 4.830617 3.739092 2.428186 1.380161 7 C 6.518317 5.168910 4.339137 2.851234 2.417995 8 C 5.809985 4.399025 3.889173 2.458316 2.764248 9 C 4.427056 3.012440 2.639631 1.418917 2.387840 10 N 4.306514 2.976432 3.254296 2.591589 3.808337 11 O 3.821201 2.670221 3.263805 3.031794 4.344997 12 O 5.090879 3.840501 4.192286 3.493752 4.600154 13 H 6.490200 5.075766 4.772925 3.427538 3.844870 14 H 7.595298 6.237420 5.419088 3.932344 3.398952 15 N 7.190367 6.096044 4.889298 3.765541 2.459815 16 O 8.278502 7.113061 5.968000 4.720653 3.531639 17 O 7.131399 6.218414 4.920558 4.104591 2.702786 18 H 4.760459 3.907648 2.586538 2.147116 1.079392 19 O 2.554185 2.210725 1.212826 2.371918 2.730969 20 H 1.086141 2.001266 3.191180 4.413653 5.605140 21 H 1.088997 2.071009 2.616818 4.025363 4.913280 22 H 1.088819 2.069014 2.618712 4.032475 4.939315 6 7 8 9 10 6 C 0.000000 7 C 1.381166 0.000000 8 C 2.368448 1.384658 0.000000 9 C 2.741067 2.414035 1.392461 0.000000 10 N 4.217774 3.694544 2.386013 1.487165 0.000000 11 O 4.953451 4.587533 3.356188 2.316372 1.202076 12 O 4.824058 4.091652 2.750879 2.293048 1.212440 13 H 3.354842 2.139963 1.080728 2.140097 2.513781 14 H 2.151724 1.081128 2.149675 3.397383 4.535050 15 N 1.477450 2.463301 3.722963 4.218453 5.694303 16 O 2.295101 2.698438 4.080882 4.894175 6.306064 17 O 2.300183 3.537294 4.667728 4.888002 6.371394 18 H 2.126335 3.382359 3.843191 3.376945 4.718047 19 O 4.110650 5.006719 4.826954 3.709878 4.460134 20 H 6.828211 7.140685 6.265981 4.878000 4.418638 21 H 6.231694 6.823699 6.231622 4.894830 4.926427 22 H 6.263953 6.851431 6.247169 4.896100 4.896490 11 12 13 14 15 11 O 0.000000 12 O 2.145356 0.000000 13 H 3.510960 2.514312 0.000000 14 H 5.461936 4.770655 2.478506 0.000000 15 N 6.409633 6.264937 4.599589 2.684865 0.000000 16 O 7.101686 6.749381 4.750494 2.410371 1.209946 17 O 6.977209 7.032208 5.629378 3.882077 1.208747 18 H 5.122873 5.547394 4.923896 4.272133 2.640727 19 O 4.431980 5.384239 5.793540 6.055707 4.969739 20 H 3.785954 5.073118 6.803227 8.198230 8.064052 21 H 4.644988 5.588607 6.968864 7.894642 7.275704 22 H 4.280799 5.825706 6.980955 7.926502 7.316980 16 17 18 19 20 16 O 0.000000 17 O 2.151095 0.000000 18 H 3.839127 2.372188 0.000000 19 O 6.142257 4.702116 2.363774 0.000000 20 H 9.104586 8.096069 5.736109 3.614787 0.000000 21 H 8.397652 7.107739 4.782387 2.551925 1.783084 22 H 8.434504 7.159133 4.815002 2.554665 1.782383 21 22 21 H 0.000000 22 H 1.781903 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 -3.606269 -2.029043 -0.119935 2 8 0 -2.656360 -0.978374 -0.070286 3 6 0 -1.390876 -1.376995 -0.028349 4 6 0 -0.338747 -0.313469 0.009986 5 6 0 0.977798 -0.794959 0.002383 6 6 0 2.060380 0.061059 0.012214 7 6 0 1.913885 1.434371 0.025393 8 6 0 0.627572 1.946868 0.030559 9 6 0 -0.476679 1.098590 0.029758 10 7 0 -1.756328 1.855176 0.071438 11 8 0 -2.595275 1.521868 0.865202 12 8 0 -1.888760 2.719252 -0.768708 13 1 0 0.472948 3.016426 0.041099 14 1 0 2.772377 2.091487 0.030582 15 7 0 3.421469 -0.513615 0.005551 16 8 0 4.346101 0.265813 0.044491 17 8 0 3.517862 -1.717718 -0.038173 18 1 0 1.150068 -1.860354 -0.016167 19 8 0 -1.108816 -2.556566 -0.028808 20 1 0 -4.575429 -1.539870 -0.153718 21 1 0 -3.462563 -2.637681 -1.011464 22 1 0 -3.533785 -2.653677 0.768943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8467689 0.3666065 0.2620786 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 1091.6906202879 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= 1.07D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.59D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003857 -0.000500 0.002169 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.042602575 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004942324 0.000129710 -0.009922227 2 8 -0.000772221 0.003083379 0.019501745 3 6 0.011057154 -0.001621868 -0.027008395 4 6 -0.009148565 -0.001541826 0.020286359 5 6 -0.003045237 0.000938537 -0.003347101 6 6 -0.004513956 -0.000135883 -0.001755371 7 6 -0.002170179 -0.000286528 -0.000557747 8 6 0.003265010 0.000028183 -0.004110756 9 6 0.007596269 -0.003310880 0.004331751 10 7 0.005019243 0.014632680 -0.021401192 11 8 0.000987973 -0.011288922 0.003246848 12 8 0.000611625 -0.001362618 0.007061681 13 1 -0.001111620 0.000775735 -0.001152207 14 1 0.001777857 -0.000235588 -0.000694153 15 7 -0.000251339 0.000021304 -0.001221750 16 8 -0.000343658 0.000071326 0.002380505 17 8 0.000785792 -0.000104373 -0.001214362 18 1 0.000045638 0.000253056 -0.002629666 19 8 -0.007139777 0.000032866 0.016262282 20 1 -0.000321396 -0.000014173 0.000459350 21 1 0.001355431 -0.000609003 0.000794513 22 1 0.001258279 0.000544885 0.000689894 ------------------------------------------------------------------- Cartesian Forces: Max 0.027008395 RMS 0.007031113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020435880 RMS 0.005017616 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-02 DEPred=-1.97D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5728D-01 Trust test= 8.86D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00596 0.00757 0.00998 0.01544 Eigenvalues --- 0.02071 0.02127 0.02238 0.02390 0.02528 Eigenvalues --- 0.02695 0.02772 0.02801 0.02842 0.02847 Eigenvalues --- 0.02856 0.02953 0.10222 0.10788 0.15838 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16072 Eigenvalues --- 0.21864 0.22493 0.23644 0.24618 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26903 0.31966 0.32025 0.32319 Eigenvalues --- 0.33284 0.33350 0.33804 0.34263 0.35697 Eigenvalues --- 0.42189 0.45291 0.48646 0.50112 0.50788 Eigenvalues --- 0.54521 0.55949 0.56647 0.58368 0.91658 Eigenvalues --- 0.94521 0.94592 0.94777 0.97376 1.09926 RFO step: Lambda=-1.99572917D-02 EMin= 5.96461123D-03 Quartic linear search produced a step of 0.00651. Iteration 1 RMS(Cart)= 0.16623628 RMS(Int)= 0.03447901 Iteration 2 RMS(Cart)= 0.04427149 RMS(Int)= 0.01267228 Iteration 3 RMS(Cart)= 0.00564736 RMS(Int)= 0.01166856 Iteration 4 RMS(Cart)= 0.00020753 RMS(Int)= 0.01166775 Iteration 5 RMS(Cart)= 0.00001817 RMS(Int)= 0.01166774 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.01166774 Iteration 7 RMS(Cart)= 0.00000014 RMS(Int)= 0.01166774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67828 0.00787 0.00006 0.01897 0.01903 2.69731 R2 2.05251 0.00015 -0.00023 -0.00607 -0.00630 2.04621 R3 2.05791 -0.00007 -0.00022 -0.00652 -0.00674 2.05117 R4 2.05757 -0.00013 -0.00022 -0.00656 -0.00678 2.05079 R5 2.50851 -0.00218 -0.00032 -0.01083 -0.01115 2.49736 R6 2.82799 -0.00077 0.00088 0.01487 0.01575 2.84373 R7 2.29191 -0.01465 -0.00001 -0.01478 -0.01479 2.27711 R8 2.64911 -0.00961 0.00037 -0.00970 -0.00927 2.63984 R9 2.68136 -0.02044 0.00031 -0.04212 -0.04175 2.63962 R10 2.60813 -0.00234 0.00028 0.00468 0.00496 2.61309 R11 2.03976 0.00158 -0.00019 -0.00117 -0.00135 2.03840 R12 2.61003 -0.00034 0.00032 0.01120 0.01147 2.62150 R13 2.79198 0.00014 -0.00004 -0.00078 -0.00082 2.79116 R14 2.61663 -0.00117 0.00035 0.00871 0.00900 2.62562 R15 2.04304 -0.00045 -0.00017 -0.00617 -0.00635 2.03669 R16 2.63137 -0.00618 0.00036 -0.00360 -0.00325 2.62812 R17 2.04228 0.00021 -0.00019 -0.00485 -0.00504 2.03725 R18 2.81034 -0.00377 0.00007 -0.01065 -0.01058 2.79976 R19 2.27160 0.00515 -0.00012 0.00395 0.00383 2.27543 R20 2.29118 0.00158 -0.00008 -0.00095 -0.00102 2.29016 R21 2.28647 0.00235 -0.00009 0.00039 0.00030 2.28677 R22 2.28420 0.00137 -0.00010 -0.00090 -0.00099 2.28321 A1 1.83927 0.00027 -0.00018 -0.00216 -0.00235 1.83692 A2 1.93324 -0.00127 0.00003 -0.00755 -0.00758 1.92566 A3 1.93057 -0.00104 0.00004 -0.00566 -0.00568 1.92489 A4 1.92197 0.00142 0.00011 0.01374 0.01385 1.93582 A5 1.92108 0.00131 0.00011 0.01281 0.01291 1.93399 A6 1.91657 -0.00062 -0.00011 -0.01038 -0.01058 1.90599 A7 2.00142 0.00570 -0.00021 0.01642 0.01621 2.01763 A8 2.04614 -0.01591 -0.00090 -0.10655 -0.10793 1.93820 A9 2.11035 0.01945 0.00044 0.09515 0.09506 2.20541 A10 2.12668 -0.00355 0.00046 0.01106 0.01107 2.13775 A11 1.99989 0.00166 0.00019 0.03865 0.03857 2.03846 A12 2.26432 -0.00897 -0.00013 -0.06467 -0.06494 2.19938 A13 2.01881 0.00729 -0.00005 0.02550 0.02544 2.04425 A14 2.12185 -0.00514 -0.00007 -0.02825 -0.02826 2.09360 A15 2.08173 0.00045 -0.00004 0.00019 0.00010 2.08183 A16 2.07959 0.00469 0.00011 0.02802 0.02807 2.10766 A17 2.13362 0.00000 0.00016 0.01050 0.01061 2.14422 A18 2.07297 0.00009 -0.00012 -0.00602 -0.00612 2.06685 A19 2.07660 -0.00009 -0.00004 -0.00449 -0.00452 2.07208 A20 2.05623 -0.00147 -0.00010 -0.00198 -0.00217 2.05405 A21 2.11785 -0.00115 -0.00007 -0.01316 -0.01318 2.10467 A22 2.10911 0.00262 0.00017 0.01514 0.01536 2.12447 A23 2.10740 -0.00301 -0.00004 -0.01693 -0.01703 2.09036 A24 2.09353 0.00313 0.00008 0.01920 0.01930 2.11282 A25 2.08225 -0.00011 -0.00004 -0.00231 -0.00233 2.07992 A26 2.12842 0.00233 0.00010 0.01102 0.01116 2.13958 A27 2.20225 -0.01332 -0.00029 -0.07934 -0.07968 2.12258 A28 1.95242 0.01098 0.00019 0.06811 0.06820 2.02062 A29 2.06914 -0.00396 0.00005 -0.00688 -0.06552 2.00362 A30 2.02321 -0.00125 0.00012 0.01707 -0.04177 1.98144 A31 2.18823 0.00630 -0.00019 0.03544 -0.03543 2.15280 A32 2.04126 -0.00057 0.00000 -0.00226 -0.00226 2.03900 A33 2.05003 -0.00017 0.00003 0.00021 0.00023 2.05026 A34 2.19190 0.00074 -0.00003 0.00205 0.00203 2.19393 D1 -3.13764 0.00005 0.00000 0.00127 0.00127 -3.13637 D2 -1.05946 0.00123 0.00005 0.01241 0.01240 -1.04706 D3 1.06982 -0.00113 -0.00004 -0.00975 -0.00973 1.06008 D4 3.13010 -0.00106 0.00010 -0.02746 -0.02839 3.10170 D5 -0.00468 0.00116 -0.00010 0.02785 0.02878 0.02410 D6 -3.10155 0.00346 -0.00011 0.08998 0.08909 -3.01246 D7 0.01918 0.00228 -0.00010 0.05824 0.05781 0.07699 D8 0.03316 0.00131 0.00009 0.03446 0.03489 0.06805 D9 -3.12929 0.00013 0.00011 0.00272 0.00361 -3.12569 D10 3.12263 -0.00129 0.00007 -0.03072 -0.03183 3.09080 D11 -0.01399 -0.00089 0.00004 -0.02096 -0.02197 -0.03597 D12 -0.00116 -0.00009 0.00006 -0.00247 -0.00224 -0.00340 D13 -3.13779 0.00031 0.00003 0.00729 0.00761 -3.13017 D14 -3.11185 0.00183 -0.00009 0.04578 0.04511 -3.06674 D15 0.04627 0.00233 -0.00003 0.06179 0.06076 0.10702 D16 0.00869 0.00059 -0.00007 0.01388 0.01386 0.02256 D17 -3.11638 0.00108 -0.00001 0.02989 0.02951 -3.08687 D18 -0.00396 -0.00028 -0.00001 -0.00670 -0.00686 -0.01081 D19 3.13991 -0.00004 -0.00002 0.00006 0.00002 3.13992 D20 3.13268 -0.00068 0.00002 -0.01652 -0.01694 3.11574 D21 -0.00665 -0.00045 0.00001 -0.00976 -0.01007 -0.01672 D22 0.00159 0.00016 -0.00003 0.00458 0.00456 0.00615 D23 -3.13900 0.00011 -0.00001 0.00335 0.00332 -3.13568 D24 3.14091 -0.00007 -0.00002 -0.00219 -0.00233 3.13857 D25 0.00032 -0.00012 0.00001 -0.00342 -0.00357 -0.00325 D26 -3.11379 -0.00020 -0.00001 -0.00663 -0.00667 -3.12046 D27 0.02783 -0.00023 -0.00001 -0.00798 -0.00801 0.01982 D28 0.03000 0.00003 -0.00002 -0.00012 -0.00011 0.02989 D29 -3.11157 0.00000 -0.00002 -0.00146 -0.00145 -3.11302 D30 0.00593 0.00028 0.00002 0.00667 0.00668 0.01261 D31 3.14131 -0.00002 0.00005 -0.00085 -0.00106 3.14025 D32 -3.13666 0.00033 0.00000 0.00788 0.00791 -3.12875 D33 -0.00129 0.00003 0.00002 0.00036 0.00017 -0.00111 D34 -0.01138 -0.00068 0.00003 -0.01632 -0.01625 -0.02763 D35 3.11584 -0.00131 -0.00002 -0.03147 -0.03230 3.08354 D36 3.13639 -0.00039 0.00000 -0.00892 -0.00874 3.12765 D37 -0.01957 -0.00102 -0.00005 -0.02407 -0.02478 -0.04436 D38 0.82509 0.00910 -0.00063 0.40646 0.38797 1.21306 D39 -2.24313 -0.00643 -0.00002 -0.23561 -0.21775 -2.46089 D40 -2.30140 0.00960 -0.00057 0.42141 0.40296 -1.89844 D41 0.91356 -0.00593 0.00004 -0.22067 -0.20276 0.71080 Item Value Threshold Converged? Maximum Force 0.020436 0.000450 NO RMS Force 0.005018 0.000300 NO Maximum Displacement 0.547186 0.001800 NO RMS Displacement 0.171517 0.001200 NO Predicted change in Energy=-1.387307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018253 0.125266 -0.022679 2 8 0 0.106201 0.076679 1.398407 3 6 0 1.334793 -0.081118 1.858993 4 6 0 1.354520 -0.062747 3.363591 5 6 0 2.609603 -0.059932 3.976946 6 6 0 2.704807 0.017425 5.354280 7 6 0 1.594835 0.106957 6.181549 8 6 0 0.341413 0.110429 5.582042 9 6 0 0.237306 0.010573 4.198803 10 7 0 -1.141113 -0.054276 3.659543 11 8 0 -1.462218 -1.129145 3.222034 12 8 0 -1.913502 0.696907 4.214373 13 1 0 -0.557656 0.176680 6.173233 14 1 0 1.711666 0.170944 7.251056 15 7 0 4.048613 0.015730 5.967272 16 8 0 4.097755 0.061672 7.175506 17 8 0 5.000108 -0.032553 5.224223 18 1 0 3.496290 -0.104601 3.364301 19 8 0 2.340069 -0.162095 1.199538 20 1 0 -1.075721 0.261653 -0.211434 21 1 0 0.556923 0.953911 -0.423534 22 1 0 0.335684 -0.801179 -0.463307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427353 0.000000 3 C 2.326805 1.321544 0.000000 4 C 3.658781 2.332313 1.504839 0.000000 5 C 4.789251 3.596463 2.472107 1.396942 0.000000 6 C 6.028132 4.733412 3.755486 2.406771 1.382786 7 C 6.410526 5.009531 4.334453 2.833274 2.432670 8 C 5.616269 4.190377 3.858055 2.444975 2.783890 9 C 4.230766 2.804242 2.586039 1.396826 2.383691 10 N 3.853805 2.585667 3.061505 2.513134 3.764127 11 O 3.766529 2.690644 3.283216 3.015171 4.277012 12 O 4.676682 3.520447 4.087121 3.461340 4.592130 13 H 6.219560 4.821791 4.718102 3.407027 3.861501 14 H 7.476759 6.069588 5.411091 3.910825 3.402851 15 N 7.240920 6.034969 4.924648 3.747460 2.457209 16 O 8.292131 7.021937 5.993301 4.698033 3.529897 17 O 7.262151 6.212820 4.976110 4.093065 2.696473 18 H 4.886358 3.923048 2.634117 2.142179 1.078676 19 O 2.671718 2.255378 1.204997 2.379979 2.792325 20 H 1.082806 2.005678 3.196051 4.334987 5.588163 21 H 1.085432 2.071751 2.624176 4.001508 4.960403 22 H 1.085230 2.071057 2.628647 4.028455 5.043411 6 7 8 9 10 6 C 0.000000 7 C 1.387238 0.000000 8 C 2.376163 1.389420 0.000000 9 C 2.724652 2.404882 1.390740 0.000000 10 N 4.203376 3.724503 2.433314 1.481569 0.000000 11 O 4.819252 4.430830 3.218582 2.267470 1.204104 12 O 4.805191 4.065250 2.701688 2.257714 1.211898 13 H 3.367448 2.153636 1.078064 2.134931 2.590830 14 H 2.146545 1.077770 2.160292 3.393479 4.592172 15 N 1.477017 2.464805 3.728364 4.201615 5.680121 16 O 2.293279 2.693438 4.080638 4.875083 6.310403 17 O 2.299527 3.540032 4.674604 4.872128 6.337452 18 H 2.145076 3.405463 3.862365 3.366101 4.647065 19 O 4.174583 5.044621 4.824441 3.667017 4.264021 20 H 6.732697 6.930082 5.966197 4.608392 3.884398 21 H 6.234865 6.739564 6.068348 4.728429 4.535557 22 H 6.334601 6.823803 6.113698 4.733275 4.442599 11 12 13 14 15 11 O 0.000000 12 O 2.126702 0.000000 13 H 3.351565 2.438460 0.000000 14 H 5.291200 4.758143 2.512282 0.000000 15 N 6.262294 6.251678 4.613680 2.670864 0.000000 16 O 6.925409 6.731051 4.763468 2.389784 1.210105 17 O 6.853681 7.024950 5.642087 3.868245 1.208220 18 H 5.065247 5.534518 4.940010 4.285752 2.663644 19 O 4.413962 5.283936 5.766213 6.093166 5.067744 20 H 3.724567 4.525383 6.406214 7.966588 8.030921 21 H 4.658992 5.261105 6.735258 7.800372 7.342649 22 H 4.113605 5.402202 6.767416 7.896186 7.470310 16 17 18 19 20 16 O 0.000000 17 O 2.151889 0.000000 18 H 3.861954 2.392900 0.000000 19 O 6.233115 4.826042 2.454863 0.000000 20 H 9.020628 8.157735 5.815782 3.719950 0.000000 21 H 8.430836 7.253425 4.909992 2.656961 1.785982 22 H 8.558572 7.395650 5.012508 2.681612 1.784690 21 22 21 H 0.000000 22 H 1.769426 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 -3.669894 -1.779072 -0.241987 2 8 0 -2.574464 -0.867943 -0.157051 3 6 0 -1.384720 -1.419114 0.007870 4 6 0 -0.302736 -0.373443 0.028443 5 6 0 1.016603 -0.832488 0.036663 6 6 0 2.062355 0.071248 -0.005321 7 6 0 1.869071 1.443475 -0.069066 8 6 0 0.560828 1.911221 -0.083220 9 6 0 -0.495738 1.009176 -0.018862 10 7 0 -1.850335 1.606633 0.037330 11 8 0 -2.403847 1.503960 1.101730 12 8 0 -1.988824 2.561324 -0.696212 13 1 0 0.348182 2.967041 -0.130631 14 1 0 2.711383 2.114856 -0.105753 15 7 0 3.443857 -0.451128 0.007055 16 8 0 4.336664 0.365592 -0.007733 17 8 0 3.585938 -1.650698 0.032363 18 1 0 1.205641 -1.894168 0.061992 19 8 0 -1.145946 -2.598695 0.067819 20 1 0 -4.546529 -1.158446 -0.379119 21 1 0 -3.536271 -2.452163 -1.082972 22 1 0 -3.747836 -2.360003 0.671341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9047192 0.3639450 0.2678900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1099.7436178900 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= 1.00D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.39D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000779 -0.002772 -0.002591 Ang= 0.44 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) = -869.033659584 A.U. after 20 cycles NFock= 20 Conv=0.40D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043909 0.000317677 -0.002640802 2 8 0.003154284 0.001722209 -0.006308675 3 6 0.009864983 0.004262824 0.006252640 4 6 0.005056158 -0.001204551 0.010482467 5 6 -0.004871181 0.000385234 -0.000532364 6 6 -0.003013353 -0.000020248 -0.002380949 7 6 -0.002511818 -0.001423092 -0.010281237 8 6 0.002000272 -0.001093337 -0.002861656 9 6 0.018773300 0.010622051 -0.018364477 10 7 -0.009718116 -0.032631484 0.073865646 11 8 0.000437528 -0.005627556 -0.030803971 12 8 -0.006434563 0.025920464 -0.021049853 13 1 -0.001508042 0.000737169 0.000975477 14 1 0.000334454 0.000059528 0.001669118 15 7 -0.002339821 -0.000066661 -0.000496104 16 8 0.000896364 0.000218482 0.002823365 17 8 0.001948032 -0.000080916 -0.001195158 18 1 0.001834451 -0.000178778 -0.001075883 19 8 -0.012414157 -0.001666862 0.003066172 20 1 -0.001669085 0.000085636 -0.001093527 21 1 0.001407629 0.002061011 -0.000035962 22 1 0.000816590 -0.002398800 -0.000014267 ------------------------------------------------------------------- Cartesian Forces: Max 0.073865646 RMS 0.012486807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032892698 RMS 0.007587398 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 8.94D-03 DEPred=-1.39D-02 R=-6.45D-01 Trust test=-6.45D-01 RLast= 6.92D-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 -0.64346. Iteration 1 RMS(Cart)= 0.10507094 RMS(Int)= 0.01062560 Iteration 2 RMS(Cart)= 0.01254200 RMS(Int)= 0.00257369 Iteration 3 RMS(Cart)= 0.00038410 RMS(Int)= 0.00254639 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00254639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69731 0.00390 -0.01224 0.00000 -0.01224 2.68506 R2 2.04621 0.00183 0.00405 0.00000 0.00405 2.05026 R3 2.05117 0.00233 0.00434 0.00000 0.00434 2.05550 R4 2.05079 0.00232 0.00436 0.00000 0.00436 2.05515 R5 2.49736 0.00218 0.00717 0.00000 0.00717 2.50453 R6 2.84373 0.00073 -0.01013 0.00000 -0.01013 2.83360 R7 2.27711 -0.01192 0.00952 0.00000 0.00952 2.28663 R8 2.63984 -0.00620 0.00597 0.00000 0.00595 2.64579 R9 2.63962 -0.00135 0.02686 0.00000 0.02685 2.66647 R10 2.61309 -0.00530 -0.00319 0.00000 -0.00319 2.60990 R11 2.03840 0.00213 0.00087 0.00000 0.00087 2.03927 R12 2.62150 -0.00402 -0.00738 0.00000 -0.00737 2.61413 R13 2.79116 0.00093 0.00053 0.00000 0.00053 2.79168 R14 2.62562 -0.00575 -0.00579 0.00000 -0.00578 2.61985 R15 2.03669 0.00170 0.00408 0.00000 0.00408 2.04077 R16 2.62812 -0.00682 0.00209 0.00000 0.00209 2.63021 R17 2.03725 0.00184 0.00324 0.00000 0.00324 2.04049 R18 2.79976 0.00715 0.00680 0.00000 0.00680 2.80656 R19 2.27543 0.01610 -0.00247 0.00000 -0.00247 2.27296 R20 2.29016 0.01053 0.00066 0.00000 0.00066 2.29081 R21 2.28677 0.00286 -0.00019 0.00000 -0.00019 2.28657 R22 2.28321 0.00227 0.00064 0.00000 0.00064 2.28385 A1 1.83692 0.00171 0.00151 0.00000 0.00151 1.83843 A2 1.92566 -0.00127 0.00487 0.00000 0.00489 1.93055 A3 1.92489 -0.00158 0.00366 0.00000 0.00367 1.92856 A4 1.93582 0.00018 -0.00891 0.00000 -0.00891 1.92691 A5 1.93399 0.00003 -0.00830 0.00000 -0.00830 1.92568 A6 1.90599 0.00089 0.00680 0.00000 0.00683 1.91282 A7 2.01763 -0.00029 -0.01043 0.00000 -0.01043 2.00720 A8 1.93820 0.01360 0.06945 0.00000 0.06957 2.00777 A9 2.20541 -0.01153 -0.06117 0.00000 -0.06105 2.14436 A10 2.13775 -0.00201 -0.00712 0.00000 -0.00701 2.13073 A11 2.03846 -0.00752 -0.02482 0.00000 -0.02477 2.01369 A12 2.19938 0.00513 0.04179 0.00000 0.04183 2.24120 A13 2.04425 0.00236 -0.01637 0.00000 -0.01637 2.02788 A14 2.09360 -0.00166 0.01818 0.00000 0.01817 2.11176 A15 2.08183 0.00099 -0.00006 0.00000 -0.00005 2.08178 A16 2.10766 0.00066 -0.01806 0.00000 -0.01805 2.08961 A17 2.14422 -0.00093 -0.00682 0.00000 -0.00681 2.13741 A18 2.06685 0.00103 0.00394 0.00000 0.00393 2.07079 A19 2.07208 -0.00009 0.00291 0.00000 0.00291 2.07498 A20 2.05405 0.00289 0.00140 0.00000 0.00142 2.05547 A21 2.10467 -0.00160 0.00848 0.00000 0.00847 2.11314 A22 2.12447 -0.00129 -0.00988 0.00000 -0.00989 2.11457 A23 2.09036 -0.00148 0.01096 0.00000 0.01097 2.10134 A24 2.11282 0.00071 -0.01242 0.00000 -0.01242 2.10040 A25 2.07992 0.00076 0.00150 0.00000 0.00149 2.08141 A26 2.13958 -0.00120 -0.00718 0.00000 -0.00719 2.13239 A27 2.12258 0.00883 0.05127 0.00000 0.05128 2.17386 A28 2.02062 -0.00767 -0.04388 0.00000 -0.04386 1.97675 A29 2.00362 0.01204 0.04216 0.00000 0.05652 2.06014 A30 1.98144 0.02203 0.02688 0.00000 0.04124 2.02268 A31 2.15280 0.00152 0.02280 0.00000 0.03734 2.19014 A32 2.03900 0.00099 0.00145 0.00000 0.00145 2.04045 A33 2.05026 -0.00020 -0.00015 0.00000 -0.00015 2.05011 A34 2.19393 -0.00079 -0.00130 0.00000 -0.00130 2.19262 D1 -3.13637 -0.00017 -0.00082 0.00000 -0.00082 -3.13719 D2 -1.04706 0.00037 -0.00798 0.00000 -0.00796 -1.05503 D3 1.06008 -0.00037 0.00626 0.00000 0.00625 1.06633 D4 3.10170 0.00092 0.01827 0.00000 0.01852 3.12023 D5 0.02410 -0.00019 -0.01852 0.00000 -0.01877 0.00533 D6 -3.01246 0.00239 -0.05733 0.00000 -0.05715 -3.06961 D7 0.07699 0.00185 -0.03720 0.00000 -0.03712 0.03987 D8 0.06805 0.00301 -0.02245 0.00000 -0.02253 0.04552 D9 -3.12569 0.00246 -0.00232 0.00000 -0.00250 -3.12818 D10 3.09080 -0.00100 0.02048 0.00000 0.02075 3.11155 D11 -0.03597 -0.00059 0.01414 0.00000 0.01438 -0.02159 D12 -0.00340 -0.00063 0.00144 0.00000 0.00140 -0.00200 D13 -3.13017 -0.00022 -0.00490 0.00000 -0.00497 -3.13514 D14 -3.06674 0.00190 -0.02903 0.00000 -0.02890 -3.09563 D15 0.10702 0.00347 -0.03909 0.00000 -0.03887 0.06815 D16 0.02256 0.00109 -0.00892 0.00000 -0.00893 0.01363 D17 -3.08687 0.00267 -0.01899 0.00000 -0.01890 -3.10577 D18 -0.01081 -0.00001 0.00441 0.00000 0.00445 -0.00637 D19 3.13992 0.00020 -0.00001 0.00000 0.00000 3.13992 D20 3.11574 -0.00042 0.01090 0.00000 0.01100 3.12674 D21 -0.01672 -0.00022 0.00648 0.00000 0.00655 -0.01017 D22 0.00615 0.00025 -0.00293 0.00000 -0.00293 0.00321 D23 -3.13568 0.00011 -0.00214 0.00000 -0.00213 -3.13781 D24 3.13857 0.00005 0.00150 0.00000 0.00153 3.14010 D25 -0.00325 -0.00009 0.00230 0.00000 0.00233 -0.00092 D26 -3.12046 -0.00023 0.00429 0.00000 0.00430 -3.11616 D27 0.01982 -0.00009 0.00516 0.00000 0.00516 0.02498 D28 0.02989 -0.00003 0.00007 0.00000 0.00006 0.02995 D29 -3.11302 0.00011 0.00093 0.00000 0.00093 -3.11209 D30 0.01261 0.00020 -0.00430 0.00000 -0.00429 0.00832 D31 3.14025 -0.00039 0.00068 0.00000 0.00074 3.14099 D32 -3.12875 0.00033 -0.00509 0.00000 -0.00510 -3.13385 D33 -0.00111 -0.00025 -0.00011 0.00000 -0.00006 -0.00118 D34 -0.02763 -0.00084 0.01046 0.00000 0.01044 -0.01719 D35 3.08354 -0.00205 0.02078 0.00000 0.02097 3.10451 D36 3.12765 -0.00027 0.00562 0.00000 0.00558 3.13323 D37 -0.04436 -0.00148 0.01595 0.00000 0.01610 -0.02826 D38 1.21306 -0.02762 -0.24964 0.00000 -0.24862 0.96444 D39 -2.46089 0.03151 0.14012 0.00000 0.13910 -2.32179 D40 -1.89844 -0.02623 -0.25929 0.00000 -0.25827 -2.15671 D41 0.71080 0.03289 0.13047 0.00000 0.12945 0.84025 Item Value Threshold Converged? Maximum Force 0.032893 0.000450 NO RMS Force 0.007587 0.000300 NO Maximum Displacement 0.338610 0.001800 NO RMS Displacement 0.110530 0.001200 NO Predicted change in Energy=-4.517572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074763 0.064055 -0.094120 2 8 0 0.080263 0.043831 1.326600 3 6 0 1.281273 -0.037951 1.881049 4 6 0 1.289838 -0.030381 3.380483 5 6 0 2.558246 -0.025503 3.973253 6 6 0 2.701496 0.017189 5.346238 7 6 0 1.617836 0.064496 6.204763 8 6 0 0.349607 0.064395 5.644765 9 6 0 0.189740 0.007924 4.263281 10 7 0 -1.232835 -0.034060 3.838728 11 8 0 -1.590227 -0.952596 3.149315 12 8 0 -1.963055 0.785792 4.352696 13 1 0 -0.525545 0.099843 6.276250 14 1 0 1.755938 0.100819 7.275211 15 7 0 4.064312 0.018105 5.916444 16 8 0 4.153042 0.028648 7.123143 17 8 0 4.992371 0.007821 5.142354 18 1 0 3.434819 -0.047683 3.344234 19 8 0 2.301840 -0.086351 1.232756 20 1 0 -0.970391 0.137032 -0.375987 21 1 0 0.628930 0.922541 -0.467013 22 1 0 0.509864 -0.850789 -0.489705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420875 0.000000 3 C 2.316758 1.325341 0.000000 4 C 3.682145 2.384746 1.499477 0.000000 5 C 4.766470 3.626291 2.451149 1.400093 0.000000 6 C 6.041475 4.798860 3.745344 2.420585 1.381097 7 C 6.485137 5.114785 4.338003 2.844845 2.423243 8 C 5.745462 4.326605 3.878663 2.453566 2.771303 9 C 4.359279 2.938941 2.620797 1.411033 2.386431 10 N 4.145688 2.835679 3.186418 2.563958 3.793477 11 O 3.784922 2.665650 3.269646 3.032935 4.329920 12 O 4.944469 3.725978 4.160920 3.491798 4.609159 13 H 6.398692 4.986900 4.754090 3.420240 3.850880 14 H 7.558752 6.180381 5.416783 3.924712 3.400379 15 N 7.214256 6.077826 4.902331 3.759142 2.458887 16 O 8.289903 7.084326 5.977544 4.712634 3.531021 17 O 7.183780 6.220136 4.940694 4.100537 2.700532 18 H 4.808819 3.915644 2.603606 2.145356 1.079137 19 O 2.596747 2.227366 1.210034 2.374871 2.753139 20 H 1.084952 2.002838 3.192933 4.387223 5.602998 21 H 1.087726 2.071284 2.619445 4.018468 4.933256 22 H 1.087539 2.069750 2.622261 4.032342 4.979454 6 7 8 9 10 6 C 0.000000 7 C 1.383338 0.000000 8 C 2.371230 1.386363 0.000000 9 C 2.735287 2.410810 1.391848 0.000000 10 N 4.213571 3.705963 2.403245 1.485170 0.000000 11 O 4.917910 4.545536 3.320315 2.309070 1.202799 12 O 4.830727 4.095510 2.745590 2.290765 1.212247 13 H 3.359397 2.144864 1.079778 2.138253 2.541595 14 H 2.149886 1.079931 2.153474 3.396075 4.556356 15 N 1.477295 2.463844 3.724914 4.212523 5.690289 16 O 2.294452 2.696661 4.080809 4.887433 6.308644 17 O 2.299949 3.538279 4.670212 4.882421 6.360377 18 H 2.133070 3.390669 3.850134 3.373170 4.693794 19 O 4.134148 5.021103 4.826982 3.695124 4.391782 20 H 6.800071 7.071806 6.164180 4.783867 4.226342 21 H 6.237714 6.799027 6.178047 4.837882 4.787553 22 H 6.294034 6.846988 6.204431 4.840532 4.737022 11 12 13 14 15 11 O 0.000000 12 O 2.146886 0.000000 13 H 3.466828 2.497403 0.000000 14 H 5.415673 4.779246 2.490600 0.000000 15 N 6.369699 6.274058 4.604664 2.679865 0.000000 16 O 7.052609 6.756870 4.755153 2.403007 1.210003 17 O 6.944437 7.043207 5.633968 3.877141 1.208559 18 H 5.109593 5.554162 4.929803 4.277063 2.648934 19 O 4.423998 5.355744 5.784947 6.069951 5.005412 20 H 3.741555 4.875111 6.667197 8.122500 8.059594 21 H 4.638817 5.474183 6.890663 7.866855 7.305366 22 H 4.202763 5.678255 6.910421 7.921627 7.377521 16 17 18 19 20 16 O 0.000000 17 O 2.151378 0.000000 18 H 3.847314 2.379556 0.000000 19 O 6.175503 4.746872 2.396555 0.000000 20 H 9.082855 8.125473 5.768885 3.653142 0.000000 21 H 8.415989 7.165287 4.831144 2.589537 1.784135 22 H 8.485376 7.249150 4.888704 2.600464 1.783221 21 22 21 H 0.000000 22 H 1.777468 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 -3.630783 -1.943001 -0.161301 2 8 0 -2.626801 -0.939244 -0.103173 3 6 0 -1.384692 -1.393574 -0.017875 4 6 0 -0.322774 -0.335409 0.014544 5 6 0 0.995223 -0.807787 0.013609 6 6 0 2.064162 0.066711 0.006278 7 6 0 1.899820 1.440179 -0.007905 8 6 0 0.605082 1.935808 -0.010871 9 6 0 -0.481806 1.066627 0.010162 10 7 0 -1.791273 1.765978 0.054130 11 8 0 -2.541602 1.504929 0.957228 12 8 0 -1.937880 2.665836 -0.744810 13 1 0 0.428780 3.001046 -0.021222 14 1 0 2.752012 2.103458 -0.016905 15 7 0 3.433253 -0.488255 0.007814 16 8 0 4.346011 0.305812 0.028688 17 8 0 3.547020 -1.691296 -0.011296 18 1 0 1.174432 -1.871935 0.010750 19 8 0 -1.117137 -2.573462 0.003609 20 1 0 -4.570417 -1.405216 -0.231976 21 1 0 -3.489437 -2.575860 -1.034604 22 1 0 -3.611513 -2.553479 0.738525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8676042 0.3648187 0.2637305 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 1093.9509881864 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.05D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 6.90D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000169 -0.000884 -0.001584 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000680 0.001911 0.001012 Ang= -0.26 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) = -869.046140005 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003987887 0.000254557 -0.007015920 2 8 0.001810964 0.002783526 0.011334311 3 6 0.009711479 0.000475628 -0.015615098 4 6 -0.004480325 -0.001256052 0.016496830 5 6 -0.003736507 0.000704602 -0.002449649 6 6 -0.004135716 -0.000113015 -0.001996156 7 6 -0.002296133 -0.000616320 -0.003962175 8 6 0.002535838 -0.000225317 -0.003828511 9 6 0.008761648 0.002225774 -0.004197555 10 7 -0.002228418 -0.006080242 0.009851461 11 8 0.002261417 -0.003827848 -0.005134311 12 8 0.002018307 0.005919018 -0.003767491 13 1 -0.001277572 0.000740684 -0.000403742 14 1 0.001287782 -0.000167041 0.000141470 15 7 -0.000893702 -0.000022916 -0.000886861 16 8 0.000081889 0.000123322 0.002498848 17 8 0.001165111 -0.000085823 -0.001223243 18 1 0.000682019 0.000092007 -0.002149050 19 8 -0.009138741 -0.000747573 0.011547136 20 1 -0.000696646 -0.000069563 -0.000153619 21 1 0.001368865 0.000348282 0.000448335 22 1 0.001186329 -0.000455691 0.000464991 ------------------------------------------------------------------- Cartesian Forces: Max 0.016496830 RMS 0.004768054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014090706 RMS 0.003341448 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00596 0.00729 0.01544 0.02070 Eigenvalues --- 0.02127 0.02169 0.02271 0.02410 0.02637 Eigenvalues --- 0.02731 0.02772 0.02804 0.02842 0.02847 Eigenvalues --- 0.02857 0.10144 0.10679 0.10802 0.15512 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16095 Eigenvalues --- 0.20308 0.22741 0.23854 0.24663 0.24928 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25300 0.26988 0.31966 0.32027 0.32310 Eigenvalues --- 0.33284 0.33346 0.33770 0.34264 0.35752 Eigenvalues --- 0.42223 0.45189 0.47957 0.50125 0.50834 Eigenvalues --- 0.54437 0.55937 0.56642 0.58258 0.92146 Eigenvalues --- 0.94512 0.94593 0.94675 0.97205 1.04254 RFO step: Lambda=-9.09379212D-03 EMin= 5.96423828D-03 Quartic linear search produced a step of 0.01304. Iteration 1 RMS(Cart)= 0.16564348 RMS(Int)= 0.01645027 Iteration 2 RMS(Cart)= 0.02367764 RMS(Int)= 0.00096186 Iteration 3 RMS(Cart)= 0.00085294 RMS(Int)= 0.00054777 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00054777 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68506 0.00628 0.00009 0.02453 0.02462 2.70969 R2 2.05026 0.00070 -0.00003 -0.00017 -0.00020 2.05006 R3 2.05550 0.00083 -0.00003 -0.00006 -0.00009 2.05542 R4 2.05515 0.00069 -0.00003 -0.00057 -0.00060 2.05455 R5 2.50453 -0.00169 -0.00005 -0.00846 -0.00851 2.49602 R6 2.83360 -0.00101 0.00007 0.00436 0.00443 2.83803 R7 2.28663 -0.01386 -0.00007 -0.02261 -0.02268 2.26396 R8 2.64579 -0.00861 -0.00004 -0.02310 -0.02301 2.62278 R9 2.66647 -0.01409 -0.00019 -0.04647 -0.04654 2.61993 R10 2.60990 -0.00335 0.00002 -0.00483 -0.00480 2.60510 R11 2.03927 0.00180 -0.00001 0.00581 0.00580 2.04507 R12 2.61413 -0.00165 0.00005 0.00157 0.00151 2.61564 R13 2.79168 0.00047 0.00000 0.00107 0.00107 2.79275 R14 2.61985 -0.00273 0.00004 -0.00180 -0.00188 2.61796 R15 2.04077 0.00030 -0.00003 -0.00179 -0.00182 2.03896 R16 2.63021 -0.00662 -0.00002 -0.01547 -0.01551 2.61471 R17 2.04049 0.00083 -0.00002 0.00070 0.00068 2.04117 R18 2.80656 -0.00212 -0.00005 -0.01122 -0.01127 2.79530 R19 2.27296 0.00520 0.00002 0.00771 0.00773 2.28069 R20 2.29081 0.00118 0.00000 0.00134 0.00134 2.29215 R21 2.28657 0.00251 0.00000 0.00342 0.00342 2.28999 R22 2.28385 0.00167 0.00000 0.00187 0.00187 2.28571 A1 1.83843 0.00084 -0.00001 0.00581 0.00579 1.84422 A2 1.93055 -0.00125 -0.00004 -0.01191 -0.01205 1.91850 A3 1.92856 -0.00126 -0.00003 -0.01158 -0.01171 1.91685 A4 1.92691 0.00099 0.00006 0.01483 0.01488 1.94179 A5 1.92568 0.00083 0.00006 0.01312 0.01317 1.93885 A6 1.91282 -0.00012 -0.00005 -0.00950 -0.00974 1.90308 A7 2.00720 0.00286 0.00008 0.02047 0.02054 2.02774 A8 2.00777 -0.00623 -0.00050 -0.06603 -0.06783 1.93994 A9 2.14436 0.00866 0.00044 0.07830 0.07726 2.22163 A10 2.13073 -0.00246 0.00005 -0.01444 -0.01554 2.11519 A11 2.01369 -0.00144 0.00018 -0.00228 -0.00275 2.01094 A12 2.24120 -0.00430 -0.00030 -0.02945 -0.03027 2.21093 A13 2.02788 0.00571 0.00012 0.03024 0.03014 2.05802 A14 2.11176 -0.00403 -0.00013 -0.02848 -0.02850 2.08326 A15 2.08178 0.00065 0.00000 -0.00173 -0.00189 2.07989 A16 2.08961 0.00338 0.00013 0.03005 0.03000 2.11961 A17 2.13741 -0.00034 0.00005 0.00664 0.00659 2.14400 A18 2.07079 0.00044 -0.00003 -0.00262 -0.00264 2.06814 A19 2.07498 -0.00010 -0.00002 -0.00407 -0.00409 2.07089 A20 2.05547 0.00001 -0.00001 0.00213 0.00191 2.05738 A21 2.11314 -0.00128 -0.00006 -0.01623 -0.01619 2.09695 A22 2.11457 0.00127 0.00007 0.01410 0.01427 2.12884 A23 2.10134 -0.00254 -0.00008 -0.01623 -0.01649 2.08485 A24 2.10040 0.00235 0.00009 0.02035 0.02042 2.12083 A25 2.08141 0.00019 -0.00001 -0.00428 -0.00430 2.07711 A26 2.13239 0.00118 0.00005 0.00519 0.00521 2.13759 A27 2.17386 -0.00506 -0.00037 -0.04503 -0.04562 2.12823 A28 1.97675 0.00387 0.00032 0.03921 0.03922 2.01598 A29 2.06014 -0.00351 -0.00012 -0.01547 -0.01694 2.04320 A30 2.02268 0.00041 -0.00001 0.00282 0.00147 2.02415 A31 2.19014 0.00437 0.00002 0.02553 0.02420 2.21434 A32 2.04045 -0.00003 -0.00001 -0.00134 -0.00135 2.03910 A33 2.05011 -0.00020 0.00000 -0.00085 -0.00084 2.04927 A34 2.19262 0.00023 0.00001 0.00219 0.00220 2.19482 D1 -3.13719 -0.00010 0.00001 -0.00177 -0.00176 -3.13895 D2 -1.05503 0.00092 0.00006 0.01304 0.01295 -1.04208 D3 1.06633 -0.00092 -0.00005 -0.01469 -0.01459 1.05174 D4 3.12023 -0.00058 -0.00013 -0.04226 -0.04428 3.07595 D5 0.00533 0.00089 0.00013 0.04874 0.05076 0.05608 D6 -3.06961 0.00331 0.00042 0.16971 0.16851 -2.90110 D7 0.03987 0.00225 0.00027 0.11135 0.11105 0.15093 D8 0.04552 0.00204 0.00016 0.08107 0.08180 0.12732 D9 -3.12818 0.00098 0.00001 0.02272 0.02435 -3.10384 D10 3.11155 -0.00141 -0.00014 -0.06674 -0.06769 3.04386 D11 -0.02159 -0.00095 -0.00010 -0.04437 -0.04543 -0.06702 D12 -0.00200 -0.00031 -0.00001 -0.01472 -0.01445 -0.01645 D13 -3.13514 0.00015 0.00003 0.00765 0.00781 -3.12733 D14 -3.09563 0.00205 0.00021 0.09692 0.09716 -2.99847 D15 0.06815 0.00292 0.00029 0.13429 0.13395 0.20210 D16 0.01363 0.00087 0.00006 0.03765 0.03778 0.05141 D17 -3.10577 0.00174 0.00014 0.07503 0.07457 -3.03120 D18 -0.00637 -0.00021 -0.00003 -0.00964 -0.00986 -0.01623 D19 3.13992 0.00006 0.00000 0.00423 0.00415 -3.13912 D20 3.12674 -0.00068 -0.00008 -0.03227 -0.03281 3.09393 D21 -0.01017 -0.00042 -0.00005 -0.01839 -0.01879 -0.02896 D22 0.00321 0.00022 0.00002 0.01199 0.01185 0.01506 D23 -3.13781 0.00012 0.00002 0.00651 0.00646 -3.13135 D24 3.14010 -0.00005 -0.00001 -0.00191 -0.00218 3.13792 D25 -0.00092 -0.00014 -0.00002 -0.00739 -0.00757 -0.00849 D26 -3.11616 -0.00023 -0.00003 -0.01400 -0.01404 -3.13020 D27 0.02498 -0.00019 -0.00004 -0.01247 -0.01251 0.01247 D28 0.02995 0.00002 0.00000 -0.00066 -0.00065 0.02931 D29 -3.11209 0.00006 -0.00001 0.00088 0.00088 -3.11122 D30 0.00832 0.00028 0.00003 0.01053 0.01055 0.01887 D31 3.14099 -0.00021 0.00000 -0.01081 -0.01104 3.12995 D32 -3.13385 0.00037 0.00004 0.01600 0.01603 -3.11782 D33 -0.00118 -0.00012 0.00000 -0.00534 -0.00556 -0.00673 D34 -0.01719 -0.00084 -0.00008 -0.03627 -0.03594 -0.05313 D35 3.10451 -0.00173 -0.00015 -0.07072 -0.07150 3.03301 D36 3.13323 -0.00037 -0.00004 -0.01528 -0.01503 3.11820 D37 -0.02826 -0.00125 -0.00011 -0.04974 -0.05059 -0.07885 D38 0.96444 -0.00283 0.00182 0.15436 0.15619 1.12063 D39 -2.32179 0.00649 -0.00103 0.24713 0.24619 -2.07560 D40 -2.15671 -0.00200 0.00189 0.18907 0.19087 -1.96584 D41 0.84025 0.00731 -0.00096 0.28184 0.28087 1.12112 Item Value Threshold Converged? Maximum Force 0.014091 0.000450 NO RMS Force 0.003341 0.000300 NO Maximum Displacement 0.898772 0.001800 NO RMS Displacement 0.179038 0.001200 NO Predicted change in Energy=-6.084903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013459 0.212979 0.002771 2 8 0 0.105697 0.115010 1.428354 3 6 0 1.311843 -0.152919 1.895297 4 6 0 1.326778 -0.139915 3.396989 5 6 0 2.588029 -0.112443 3.975607 6 6 0 2.701590 0.018442 5.343230 7 6 0 1.605362 0.144191 6.178878 8 6 0 0.345556 0.118144 5.603160 9 6 0 0.226002 -0.053019 4.235360 10 7 0 -1.155749 -0.211162 3.731569 11 8 0 -1.454150 -1.288013 3.275577 12 8 0 -1.887024 0.745564 3.877086 13 1 0 -0.550241 0.200674 6.201021 14 1 0 1.745026 0.253644 7.243156 15 7 0 4.053804 0.048705 5.938771 16 8 0 4.118299 0.152433 7.144411 17 8 0 4.996283 -0.030622 5.184817 18 1 0 3.461630 -0.165504 3.339073 19 8 0 2.324339 -0.270305 1.265726 20 1 0 -1.057471 0.436717 -0.189244 21 1 0 0.634213 1.003385 -0.369824 22 1 0 0.275767 -0.728808 -0.457048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433904 0.000000 3 C 2.339221 1.320836 0.000000 4 C 3.666263 2.330568 1.501823 0.000000 5 C 4.759943 3.564015 2.440897 1.387914 0.000000 6 C 5.994150 4.698322 3.721425 2.388103 1.378557 7 C 6.385108 4.981699 4.303893 2.810202 2.426088 8 C 5.612686 4.181692 3.841281 2.428288 2.780429 9 C 4.247694 2.814603 2.581652 1.386407 2.377009 10 N 3.922838 2.646212 3.076410 2.505986 3.753022 11 O 3.878121 2.795322 3.293072 3.011051 4.267460 12 O 4.336382 3.219445 3.868786 3.367951 4.557629 13 H 6.221462 4.818292 4.704428 3.391430 3.859954 14 H 7.450979 6.043057 5.380757 3.888807 3.394341 15 N 7.197618 5.994648 4.889651 3.732680 2.455296 16 O 8.250945 6.983958 5.960087 4.682011 3.528910 17 O 7.211827 6.168472 4.940749 4.083324 2.696029 18 H 4.832225 3.871927 2.589640 2.135791 1.082206 19 O 2.700725 2.257717 1.198035 2.356779 2.727252 20 H 1.084846 2.018187 3.210393 4.344906 5.562124 21 H 1.087681 2.074122 2.631918 3.996956 4.893386 22 H 1.087220 2.072605 2.634127 4.037947 5.037349 6 7 8 9 10 6 C 0.000000 7 C 1.384138 0.000000 8 C 2.372425 1.385366 0.000000 9 C 2.713119 2.391398 1.383643 0.000000 10 N 4.186792 3.706660 2.421820 1.479206 0.000000 11 O 4.822052 4.454321 3.260961 2.295497 1.206889 12 O 4.871720 4.225713 2.890917 2.287132 1.212956 13 H 3.367999 2.156456 1.080139 2.128552 2.575740 14 H 2.140106 1.078969 2.160199 3.383535 4.578404 15 N 1.477859 2.462040 3.724051 4.190945 5.663807 16 O 2.295489 2.692058 4.075563 4.863616 6.292477 17 O 2.300678 3.537946 4.671874 4.863902 6.323925 18 H 2.151312 3.406778 3.862184 3.359356 4.634256 19 O 4.105085 4.982750 4.783284 3.642658 4.265547 20 H 6.701772 6.908634 5.968410 4.632954 3.975196 21 H 6.154928 6.675840 6.045123 4.742399 4.636865 22 H 6.331368 6.823889 6.119504 4.741082 4.456648 11 12 13 14 15 11 O 0.000000 12 O 2.164401 0.000000 13 H 3.404624 2.735794 0.000000 14 H 5.324764 4.976364 2.521329 0.000000 15 N 6.262345 6.326894 4.614011 2.659676 0.000000 16 O 6.935052 6.862297 4.763147 2.377482 1.211811 17 O 6.843560 7.049293 5.643589 3.858528 1.209547 18 H 5.042712 5.452302 4.941653 4.285356 2.674880 19 O 4.399114 5.058336 5.730808 6.028249 4.993011 20 H 3.890633 4.161560 6.414708 7.945317 7.989258 21 H 4.785469 4.945639 6.724825 7.730037 7.239018 22 H 4.151844 5.063216 6.773190 7.900448 7.468908 16 17 18 19 20 16 O 0.000000 17 O 2.155081 0.000000 18 H 3.874647 2.404189 0.000000 19 O 6.160838 4.749316 2.367104 0.000000 20 H 8.980640 8.108444 5.764891 3.748794 0.000000 21 H 8.326265 7.137987 4.807962 2.674666 1.793187 22 H 8.562932 7.389274 4.987742 2.715663 1.791002 21 22 21 H 0.000000 22 H 1.771041 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 -3.616908 -1.804619 -0.355503 2 8 0 -2.534767 -0.873362 -0.222036 3 6 0 -1.353868 -1.389688 0.066913 4 6 0 -0.290119 -0.329803 0.090443 5 6 0 1.015081 -0.801768 0.087242 6 6 0 2.057814 0.094761 -0.009520 7 6 0 1.865236 1.460658 -0.123861 8 6 0 0.563133 1.933693 -0.122003 9 6 0 -0.484915 1.040775 0.014971 10 7 0 -1.826515 1.649072 0.149636 11 8 0 -2.383417 1.520917 1.212659 12 8 0 -2.223886 2.276786 -0.809182 13 1 0 0.345712 2.989042 -0.197280 14 1 0 2.713416 2.122444 -0.206342 15 7 0 3.439773 -0.428914 -0.014363 16 8 0 4.333355 0.386275 -0.088302 17 8 0 3.581104 -1.628212 0.054305 18 1 0 1.190241 -1.868768 0.131940 19 8 0 -1.076299 -2.549893 0.177211 20 1 0 -4.490514 -1.206594 -0.592294 21 1 0 -3.398508 -2.515274 -1.149431 22 1 0 -3.754604 -2.346099 0.577173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9256710 0.3618984 0.2713543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.2601304532 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.01D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.24D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.007288 -0.003970 -0.008015 Ang= 1.32 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) = -869.049642979 A.U. after 19 cycles NFock= 19 Conv=0.29D-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 0.001354454 -0.000654102 0.000050063 2 8 -0.001359764 -0.001133799 -0.007922356 3 6 0.002512176 0.007971384 0.011644903 4 6 0.004021080 -0.002848084 -0.000418130 5 6 0.001035951 0.002233600 0.001327268 6 6 0.000597010 -0.000067145 0.000660769 7 6 -0.000738552 0.000180978 -0.003346386 8 6 -0.000455240 -0.002143452 0.000375603 9 6 -0.001758630 -0.002454225 0.000309073 10 7 -0.000745904 0.005616860 0.002256333 11 8 0.000688353 0.001108872 0.000289278 12 8 0.001082218 -0.004143638 -0.001600553 13 1 -0.000530711 0.000376374 0.001443650 14 1 -0.000055662 0.000319898 0.001002130 15 7 -0.001194656 -0.000047334 0.000478971 16 8 0.001256964 -0.000012099 0.000095579 17 8 0.000133280 -0.000066660 0.000585117 18 1 -0.000148911 -0.000285023 0.001132168 19 8 -0.005480065 -0.003914567 -0.008650189 20 1 0.000065533 0.000054490 0.000012445 21 1 0.000114267 0.001162257 0.000311498 22 1 -0.000393192 -0.001254586 -0.000037236 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644903 RMS 0.002819061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014313800 RMS 0.002399344 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= -3.50D-03 DEPred=-6.08D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 4.2426D-01 1.7291D+00 Trust test= 5.76D-01 RLast= 5.76D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00597 0.00893 0.01544 0.02037 Eigenvalues --- 0.02094 0.02144 0.02271 0.02586 0.02721 Eigenvalues --- 0.02773 0.02805 0.02838 0.02847 0.02857 Eigenvalues --- 0.03400 0.10390 0.10749 0.10866 0.15644 Eigenvalues --- 0.15994 0.15999 0.16001 0.16021 0.16093 Eigenvalues --- 0.21842 0.23125 0.24453 0.24623 0.24922 Eigenvalues --- 0.24985 0.24995 0.24997 0.25000 0.25104 Eigenvalues --- 0.26103 0.27820 0.31966 0.32029 0.32330 Eigenvalues --- 0.33287 0.33352 0.33781 0.34260 0.35746 Eigenvalues --- 0.41822 0.46044 0.47515 0.50300 0.51174 Eigenvalues --- 0.54327 0.55947 0.56637 0.58360 0.91979 Eigenvalues --- 0.94411 0.94609 0.94800 0.96318 1.02136 RFO step: Lambda=-2.33053668D-03 EMin= 5.96349308D-03 Quartic linear search produced a step of -0.19771. Iteration 1 RMS(Cart)= 0.04743392 RMS(Int)= 0.00158564 Iteration 2 RMS(Cart)= 0.00326288 RMS(Int)= 0.00064038 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00064038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 -0.00047 -0.00487 0.00515 0.00028 2.70997 R2 2.05006 -0.00006 0.00004 0.00161 0.00165 2.05171 R3 2.05542 0.00081 0.00002 0.00367 0.00369 2.05910 R4 2.05455 0.00100 0.00012 0.00401 0.00412 2.05867 R5 2.49602 0.00249 0.00168 0.00433 0.00601 2.50203 R6 2.83803 0.00461 -0.00088 0.00040 -0.00048 2.83756 R7 2.26396 0.00030 0.00448 -0.00555 -0.00106 2.26289 R8 2.62278 0.00286 0.00455 -0.00477 -0.00025 2.62253 R9 2.61993 0.00264 0.00920 -0.01197 -0.00279 2.61714 R10 2.60510 0.00115 0.00095 -0.00181 -0.00087 2.60423 R11 2.04507 -0.00077 -0.00115 0.00115 0.00000 2.04508 R12 2.61564 -0.00027 -0.00030 -0.00268 -0.00295 2.61269 R13 2.79275 0.00064 -0.00021 0.00208 0.00187 2.79462 R14 2.61796 -0.00122 0.00037 -0.00523 -0.00483 2.61313 R15 2.03896 0.00101 0.00036 0.00328 0.00364 2.04260 R16 2.61471 -0.00011 0.00307 -0.00734 -0.00427 2.61044 R17 2.04117 0.00127 -0.00013 0.00461 0.00447 2.04564 R18 2.79530 -0.00155 0.00223 -0.00700 -0.00477 2.79053 R19 2.28069 -0.00126 -0.00153 0.00226 0.00073 2.28142 R20 2.29215 -0.00412 -0.00026 -0.00239 -0.00266 2.28950 R21 2.28999 0.00017 -0.00068 0.00177 0.00110 2.29109 R22 2.28571 -0.00026 -0.00037 0.00110 0.00073 2.28645 A1 1.84422 -0.00010 -0.00114 0.00182 0.00068 1.84490 A2 1.91850 -0.00061 0.00238 -0.00623 -0.00383 1.91467 A3 1.91685 -0.00026 0.00232 -0.00436 -0.00202 1.91483 A4 1.94179 -0.00011 -0.00294 0.00191 -0.00103 1.94076 A5 1.93885 -0.00012 -0.00260 0.00170 -0.00090 1.93795 A6 1.90308 0.00112 0.00193 0.00475 0.00672 1.90979 A7 2.02774 -0.00344 -0.00406 -0.00359 -0.00765 2.02009 A8 1.93994 0.00693 0.01341 0.01268 0.02296 1.96290 A9 2.22163 -0.01431 -0.01528 -0.02214 -0.04051 2.18111 A10 2.11519 0.00802 0.00307 0.02369 0.02359 2.13878 A11 2.01094 0.00653 0.00054 0.02061 0.02128 2.03222 A12 2.21093 -0.00475 0.00599 -0.02635 -0.02026 2.19067 A13 2.05802 -0.00176 -0.00596 0.00490 -0.00101 2.05701 A14 2.08326 -0.00020 0.00563 -0.00753 -0.00193 2.08133 A15 2.07989 0.00093 0.00037 0.00409 0.00449 2.08438 A16 2.11961 -0.00072 -0.00593 0.00351 -0.00239 2.11722 A17 2.14400 -0.00012 -0.00130 -0.00020 -0.00149 2.14251 A18 2.06814 0.00062 0.00052 0.00234 0.00286 2.07100 A19 2.07089 -0.00050 0.00081 -0.00214 -0.00134 2.06956 A20 2.05738 0.00159 -0.00038 0.00564 0.00530 2.06268 A21 2.09695 -0.00059 0.00320 -0.00504 -0.00186 2.09509 A22 2.12884 -0.00100 -0.00282 -0.00061 -0.00345 2.12539 A23 2.08485 -0.00091 0.00326 -0.00877 -0.00549 2.07936 A24 2.12083 -0.00047 -0.00404 0.00282 -0.00123 2.11960 A25 2.07711 0.00140 0.00085 0.00610 0.00693 2.08405 A26 2.13759 0.00142 -0.00103 0.00588 0.00486 2.14245 A27 2.12823 -0.00103 0.00902 -0.01615 -0.00709 2.12115 A28 2.01598 -0.00039 -0.00775 0.00971 0.00201 2.01799 A29 2.04320 -0.00199 0.00335 -0.01334 -0.00976 2.03344 A30 2.02415 0.00329 -0.00029 0.00946 0.00941 2.03356 A31 2.21434 -0.00126 -0.00478 0.00427 -0.00028 2.21406 A32 2.03910 0.00149 0.00027 0.00426 0.00452 2.04361 A33 2.04927 -0.00013 0.00017 -0.00080 -0.00065 2.04862 A34 2.19482 -0.00136 -0.00043 -0.00345 -0.00391 2.19091 D1 -3.13895 0.00013 0.00035 0.00325 0.00359 -3.13536 D2 -1.04208 -0.00038 -0.00256 0.00325 0.00072 -1.04136 D3 1.05174 0.00047 0.00288 0.00249 0.00534 1.05708 D4 3.07595 0.00386 0.00875 0.08400 0.09092 -3.11632 D5 0.05608 -0.00298 -0.01003 -0.05213 -0.06034 -0.00425 D6 -2.90110 -0.00119 -0.03332 0.01094 -0.02316 -2.92425 D7 0.15093 -0.00097 -0.02196 0.00012 -0.02285 0.12808 D8 0.12732 0.00338 -0.01617 0.13388 0.11872 0.24605 D9 -3.10384 0.00359 -0.00481 0.12305 0.11903 -2.98481 D10 3.04386 0.00022 0.01338 -0.01123 0.00230 3.04616 D11 -0.06702 -0.00011 0.00898 -0.01391 -0.00475 -0.07176 D12 -0.01645 0.00024 0.00286 0.00040 0.00319 -0.01326 D13 -3.12733 -0.00009 -0.00154 -0.00228 -0.00386 -3.13119 D14 -2.99847 -0.00099 -0.01921 0.01207 -0.00717 -3.00564 D15 0.20210 -0.00098 -0.02648 0.02367 -0.00270 0.19940 D16 0.05141 -0.00040 -0.00747 0.00164 -0.00587 0.04554 D17 -3.03120 -0.00039 -0.01474 0.01324 -0.00140 -3.03260 D18 -0.01623 -0.00009 0.00195 -0.00491 -0.00291 -0.01914 D19 -3.13912 -0.00020 -0.00082 -0.00421 -0.00500 3.13906 D20 3.09393 0.00028 0.00649 -0.00216 0.00441 3.09833 D21 -0.02896 0.00017 0.00372 -0.00147 0.00231 -0.02665 D22 0.01506 0.00017 -0.00234 0.00749 0.00519 0.02025 D23 -3.13135 0.00009 -0.00128 0.00400 0.00274 -3.12861 D24 3.13792 0.00029 0.00043 0.00684 0.00733 -3.13793 D25 -0.00849 0.00021 0.00150 0.00335 0.00488 -0.00361 D26 -3.13020 0.00005 0.00278 -0.00426 -0.00148 -3.13167 D27 0.01247 -0.00006 0.00247 -0.01403 -0.01156 0.00091 D28 0.02931 -0.00006 0.00013 -0.00361 -0.00348 0.02582 D29 -3.11122 -0.00016 -0.00017 -0.01339 -0.01356 -3.12478 D30 0.01887 -0.00036 -0.00209 -0.00566 -0.00774 0.01113 D31 3.12995 0.00012 0.00218 0.00018 0.00237 3.13233 D32 -3.11782 -0.00028 -0.00317 -0.00209 -0.00525 -3.12306 D33 -0.00673 0.00021 0.00110 0.00375 0.00487 -0.00186 D34 -0.05313 0.00045 0.00711 0.00132 0.00835 -0.04478 D35 3.03301 0.00042 0.01414 -0.01041 0.00383 3.03684 D36 3.11820 0.00001 0.00297 -0.00432 -0.00142 3.11678 D37 -0.07885 -0.00002 0.01000 -0.01605 -0.00593 -0.08478 D38 1.12063 -0.00029 -0.03088 0.09746 0.06658 1.18721 D39 -2.07560 0.00034 -0.04867 0.10471 0.05603 -2.01957 D40 -1.96584 -0.00035 -0.03774 0.10835 0.07062 -1.89521 D41 1.12112 0.00029 -0.05553 0.11561 0.06007 1.18119 Item Value Threshold Converged? Maximum Force 0.014314 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.162181 0.001800 NO RMS Displacement 0.047231 0.001200 NO Predicted change in Energy=-1.478161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033511 0.184412 -0.001642 2 8 0 0.091537 0.176402 1.426929 3 6 0 1.305270 -0.067097 1.896589 4 6 0 1.345346 -0.092564 3.397409 5 6 0 2.603694 -0.073085 3.982325 6 6 0 2.707635 0.019859 5.353352 7 6 0 1.605400 0.117713 6.182219 8 6 0 0.349495 0.097091 5.603910 9 6 0 0.242379 -0.032829 4.232827 10 7 0 -1.130712 -0.184583 3.711113 11 8 0 -1.429681 -1.275928 3.290287 12 8 0 -1.858339 0.778532 3.815125 13 1 0 -0.549448 0.161680 6.203536 14 1 0 1.738284 0.200550 7.251711 15 7 0 4.054864 0.036279 5.963023 16 8 0 4.112993 0.108137 7.171888 17 8 0 5.004373 -0.032627 5.216280 18 1 0 3.483248 -0.108811 3.352815 19 8 0 2.272320 -0.278336 1.222697 20 1 0 -1.077557 0.403018 -0.204046 21 1 0 0.618078 0.949301 -0.423152 22 1 0 0.246457 -0.789939 -0.400459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434055 0.000000 3 C 2.336423 1.324018 0.000000 4 C 3.678520 2.350994 1.501571 0.000000 5 C 4.784678 3.592107 2.456875 1.387784 0.000000 6 C 6.018049 4.720728 3.731407 2.386248 1.378099 7 C 6.397703 4.990792 4.300099 2.804819 2.423330 8 C 5.619299 4.185690 3.832061 2.428237 2.782070 9 C 4.249004 2.817729 2.566889 1.384929 2.374907 10 N 3.889030 2.615665 3.039788 2.497548 3.745902 11 O 3.862470 2.809888 3.299034 3.018709 4.265426 12 O 4.272082 3.141347 3.795299 3.346176 4.545651 13 H 6.226631 4.819446 4.694902 3.395473 3.864091 14 H 7.466635 6.053135 5.379262 3.885352 3.393036 15 N 7.232840 6.025260 4.909871 3.733693 2.457849 16 O 8.286063 7.012940 5.978527 4.684745 3.533290 17 O 7.256314 6.207966 4.970402 4.086608 2.699545 18 H 4.868876 3.910766 2.620290 2.138428 1.082208 19 O 2.651414 2.237033 1.197472 2.371322 2.787021 20 H 1.085720 2.019459 3.211159 4.368815 5.594997 21 H 1.089631 2.073021 2.624214 4.026299 4.939248 22 H 1.089402 2.072960 2.630593 4.014685 5.027847 6 7 8 9 10 6 C 0.000000 7 C 1.382576 0.000000 8 C 2.372671 1.382810 0.000000 9 C 2.708475 2.383405 1.381384 0.000000 10 N 4.179910 3.699196 2.419304 1.476683 0.000000 11 O 4.801321 4.417830 3.225446 2.286801 1.207274 12 O 4.877483 4.247034 2.922095 2.290370 1.211549 13 H 3.369200 2.155401 1.082507 2.132725 2.582623 14 H 2.139172 1.080895 2.157472 3.377256 4.573325 15 N 1.478849 2.460600 3.723227 4.187290 5.657745 16 O 2.299978 2.695841 4.077081 4.862058 6.289602 17 O 2.301424 3.536758 4.672791 4.862487 6.318852 18 H 2.149484 3.403403 3.863966 3.359082 4.628472 19 O 4.164221 5.019810 4.799295 3.638931 4.216828 20 H 6.734921 6.932823 5.988524 4.649520 3.959365 21 H 6.212738 6.730324 6.092936 4.773245 4.629915 22 H 6.310270 6.782493 6.070411 4.694739 4.378136 11 12 13 14 15 11 O 0.000000 12 O 2.163333 0.000000 13 H 3.365791 2.792527 0.000000 14 H 5.282885 5.007981 2.516723 0.000000 15 N 6.240644 6.334854 4.612294 2.655983 0.000000 16 O 6.906786 6.882883 4.762239 2.377847 1.212393 17 O 6.830249 7.051101 5.644232 3.855475 1.209935 18 H 5.050044 5.434488 4.945949 4.282755 2.676001 19 O 4.356022 4.989990 5.741494 6.071535 5.074164 20 H 3.892713 4.111493 6.433837 7.972344 8.031749 21 H 4.789007 4.911700 6.774692 7.792240 7.309469 22 H 4.082552 4.966027 6.719509 7.858901 7.461937 16 17 18 19 20 16 O 0.000000 17 O 2.153782 0.000000 18 H 3.876721 2.406684 0.000000 19 O 6.239416 4.844915 2.456113 0.000000 20 H 9.024033 8.158407 5.806391 3.704256 0.000000 21 H 8.402775 7.211585 4.856617 2.636746 1.794884 22 H 8.549683 7.399936 5.002781 2.645845 1.792969 21 22 21 H 0.000000 22 H 1.778644 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 -3.654353 -1.759046 -0.288749 2 8 0 -2.555079 -0.838735 -0.255034 3 6 0 -1.369380 -1.368384 0.003059 4 6 0 -0.279265 -0.337044 0.055048 5 6 0 1.023761 -0.814604 0.052465 6 6 0 2.069030 0.080884 -0.015877 7 6 0 1.878775 1.447405 -0.104994 8 6 0 0.582133 1.927892 -0.101138 9 6 0 -0.466015 1.034292 0.004155 10 7 0 -1.807482 1.636573 0.139496 11 8 0 -2.334089 1.541577 1.221703 12 8 0 -2.232224 2.233467 -0.825472 13 1 0 0.372673 2.988311 -0.159943 14 1 0 2.730908 2.109362 -0.168365 15 7 0 3.452301 -0.442140 -0.014500 16 8 0 4.350102 0.371072 -0.064844 17 8 0 3.593281 -1.642294 0.046308 18 1 0 1.198842 -1.882153 0.081784 19 8 0 -1.166747 -2.530736 0.207547 20 1 0 -4.531455 -1.160994 -0.516374 21 1 0 -3.480143 -2.511391 -1.057466 22 1 0 -3.754611 -2.247331 0.679922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9397605 0.3588146 0.2708338 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.6046002297 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.01D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.12D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001377 -0.000834 0.003884 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.050580243 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001524353 -0.000138846 0.000173807 2 8 -0.001734284 0.004317225 -0.001390006 3 6 -0.002698287 -0.011143180 0.001921918 4 6 0.003191105 0.004422383 -0.003142892 5 6 0.001894863 0.001613138 -0.001156424 6 6 0.001645905 0.000071059 0.001046759 7 6 0.000312660 0.000337449 0.001006188 8 6 -0.002414319 -0.001343896 0.001463691 9 6 -0.003239704 -0.001602504 -0.000688138 10 7 -0.002735964 0.003513111 0.003242268 11 8 0.000292773 0.000967712 -0.000512249 12 8 0.001504995 -0.002986236 -0.001314018 13 1 0.000600426 -0.000121244 0.000200607 14 1 0.000033880 0.000135092 -0.000201138 15 7 0.000316961 -0.001489963 0.000829021 16 8 -0.000137214 0.000498889 -0.001038808 17 8 -0.000617038 0.000513124 0.000100541 18 1 -0.000063071 -0.000212401 0.000524072 19 8 0.002825596 0.002636023 -0.001870240 20 1 0.000515081 0.000052923 0.000449012 21 1 -0.000718419 -0.000407287 0.000015208 22 1 -0.000300297 0.000367428 0.000340823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011143180 RMS 0.002156239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005177555 RMS 0.001151105 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.37D-04 DEPred=-1.48D-03 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 7.1352D-01 7.5122D-01 Trust test= 6.34D-01 RLast= 2.50D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00599 0.00960 0.01543 0.01984 Eigenvalues --- 0.02117 0.02151 0.02260 0.02702 0.02772 Eigenvalues --- 0.02795 0.02822 0.02845 0.02847 0.02857 Eigenvalues --- 0.04888 0.10354 0.10781 0.11098 0.15518 Eigenvalues --- 0.15935 0.15997 0.15999 0.16015 0.16115 Eigenvalues --- 0.21424 0.22304 0.23593 0.24620 0.24725 Eigenvalues --- 0.24928 0.24996 0.24998 0.24999 0.25015 Eigenvalues --- 0.25740 0.26994 0.31966 0.32034 0.32299 Eigenvalues --- 0.33292 0.33350 0.33761 0.34281 0.35723 Eigenvalues --- 0.41878 0.44899 0.47856 0.50282 0.50625 Eigenvalues --- 0.54601 0.55933 0.56643 0.57938 0.92064 Eigenvalues --- 0.94118 0.94552 0.94664 0.96348 1.02167 RFO step: Lambda=-1.07032256D-03 EMin= 5.93356965D-03 Quartic linear search produced a step of -0.24719. Iteration 1 RMS(Cart)= 0.03575879 RMS(Int)= 0.00105096 Iteration 2 RMS(Cart)= 0.00154564 RMS(Int)= 0.00041206 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00041206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70997 -0.00106 -0.00007 -0.00356 -0.00363 2.70634 R2 2.05171 -0.00057 -0.00041 -0.00033 -0.00074 2.05098 R3 2.05910 -0.00072 -0.00091 0.00056 -0.00035 2.05875 R4 2.05867 -0.00053 -0.00102 0.00134 0.00032 2.05899 R5 2.50203 0.00155 -0.00149 0.00660 0.00512 2.50715 R6 2.83756 0.00031 0.00012 0.00026 0.00038 2.83794 R7 2.26289 0.00287 0.00026 0.00342 0.00368 2.26658 R8 2.62253 0.00206 0.00006 0.00478 0.00486 2.62739 R9 2.61714 0.00518 0.00069 0.00942 0.01012 2.62725 R10 2.60423 0.00141 0.00021 0.00180 0.00203 2.60626 R11 2.04508 -0.00035 0.00000 -0.00128 -0.00128 2.04380 R12 2.61269 0.00120 0.00073 -0.00041 0.00032 2.61301 R13 2.79462 -0.00045 -0.00046 0.00006 -0.00040 2.79422 R14 2.61313 0.00149 0.00119 -0.00076 0.00042 2.61355 R15 2.04260 -0.00018 -0.00090 0.00196 0.00106 2.04365 R16 2.61044 0.00185 0.00106 0.00141 0.00245 2.61289 R17 2.04564 -0.00039 -0.00111 0.00183 0.00072 2.04636 R18 2.79053 0.00022 0.00118 -0.00187 -0.00069 2.78984 R19 2.28142 -0.00077 -0.00018 -0.00103 -0.00121 2.28020 R20 2.28950 -0.00339 0.00066 -0.00456 -0.00390 2.28559 R21 2.29109 -0.00101 -0.00027 -0.00047 -0.00074 2.29035 R22 2.28645 -0.00058 -0.00018 -0.00024 -0.00042 2.28602 A1 1.84490 -0.00072 -0.00017 -0.00376 -0.00394 1.84097 A2 1.91467 0.00066 0.00095 0.00181 0.00276 1.91742 A3 1.91483 -0.00013 0.00050 -0.00069 -0.00019 1.91463 A4 1.94076 -0.00016 0.00026 -0.00301 -0.00275 1.93801 A5 1.93795 0.00015 0.00022 -0.00141 -0.00119 1.93676 A6 1.90979 0.00019 -0.00166 0.00671 0.00505 1.91484 A7 2.02009 -0.00145 0.00189 -0.01031 -0.00842 2.01167 A8 1.96290 0.00060 -0.00568 0.01949 0.01346 1.97636 A9 2.18111 -0.00057 0.01001 -0.03306 -0.02336 2.15775 A10 2.13878 0.00011 -0.00583 0.01496 0.00872 2.14751 A11 2.03222 -0.00009 -0.00526 0.01405 0.00870 2.04093 A12 2.19067 0.00054 0.00501 -0.00916 -0.00425 2.18642 A13 2.05701 -0.00040 0.00025 -0.00311 -0.00292 2.05409 A14 2.08133 0.00004 0.00048 0.00094 0.00141 2.08274 A15 2.08438 0.00037 -0.00111 0.00486 0.00370 2.08808 A16 2.11722 -0.00040 0.00059 -0.00542 -0.00488 2.11233 A17 2.14251 0.00031 0.00037 -0.00120 -0.00082 2.14169 A18 2.07100 -0.00026 -0.00071 0.00157 0.00085 2.07185 A19 2.06956 -0.00004 0.00033 -0.00028 0.00004 2.06959 A20 2.06268 0.00073 -0.00131 0.00480 0.00348 2.06616 A21 2.09509 -0.00041 0.00046 -0.00092 -0.00045 2.09464 A22 2.12539 -0.00032 0.00085 -0.00389 -0.00303 2.12236 A23 2.07936 -0.00011 0.00136 -0.00247 -0.00116 2.07820 A24 2.11960 -0.00044 0.00030 -0.00444 -0.00415 2.11545 A25 2.08405 0.00056 -0.00171 0.00720 0.00547 2.08952 A26 2.14245 -0.00054 -0.00120 0.00180 0.00058 2.14303 A27 2.12115 0.00166 0.00175 0.00274 0.00450 2.12565 A28 2.01799 -0.00111 -0.00050 -0.00444 -0.00493 2.01306 A29 2.03344 -0.00047 0.00241 -0.00596 -0.00356 2.02988 A30 2.03356 0.00142 -0.00233 0.00986 0.00753 2.04108 A31 2.21406 -0.00085 0.00007 -0.00347 -0.00341 2.21065 A32 2.04361 0.00006 -0.00112 0.00336 0.00026 2.04387 A33 2.04862 -0.00034 0.00016 -0.00106 -0.00288 2.04574 A34 2.19091 0.00029 0.00097 -0.00135 -0.00238 2.18854 D1 -3.13536 0.00004 -0.00089 0.00527 0.00438 -3.13097 D2 -1.04136 -0.00021 -0.00018 0.00049 0.00031 -1.04105 D3 1.05708 0.00035 -0.00132 0.00946 0.00814 1.06523 D4 -3.11632 -0.00223 -0.02247 -0.00789 -0.02919 3.13768 D5 -0.00425 0.00277 0.01491 0.04522 0.05896 0.05470 D6 -2.92425 0.00291 0.00572 0.05583 0.06212 -2.86213 D7 0.12808 0.00355 0.00565 0.07987 0.08613 0.21420 D8 0.24605 -0.00193 -0.02935 0.00514 -0.02481 0.22123 D9 -2.98481 -0.00130 -0.02942 0.02918 -0.00080 -2.98561 D10 3.04616 0.00088 -0.00057 0.03214 0.03164 3.07781 D11 -0.07176 0.00046 0.00117 0.01417 0.01536 -0.05640 D12 -0.01326 0.00024 -0.00079 0.01043 0.00964 -0.00362 D13 -3.13119 -0.00017 0.00095 -0.00754 -0.00664 -3.13784 D14 -3.00564 -0.00113 0.00177 -0.04574 -0.04389 -3.04953 D15 0.19940 -0.00111 0.00067 -0.04756 -0.04683 0.15257 D16 0.04554 -0.00047 0.00145 -0.02062 -0.01919 0.02636 D17 -3.03260 -0.00045 0.00035 -0.02243 -0.02212 -3.05472 D18 -0.01914 -0.00003 0.00072 -0.00154 -0.00081 -0.01995 D19 3.13906 -0.00013 0.00124 -0.00775 -0.00652 3.13254 D20 3.09833 0.00040 -0.00109 0.01693 0.01583 3.11416 D21 -0.02665 0.00030 -0.00057 0.01071 0.01012 -0.01654 D22 0.02025 0.00004 -0.00128 0.00205 0.00074 0.02099 D23 -3.12861 0.00003 -0.00068 0.00107 0.00037 -3.12824 D24 -3.13793 0.00013 -0.00181 0.00828 0.00645 -3.13148 D25 -0.00361 0.00013 -0.00121 0.00730 0.00608 0.00247 D26 -3.13167 -0.00052 0.00037 -0.05907 -0.05860 3.09291 D27 0.00091 0.00055 0.00286 0.04948 0.05224 0.05315 D28 0.02582 -0.00062 0.00086 -0.06502 -0.06406 -0.03824 D29 -3.12478 0.00045 0.00335 0.04353 0.04678 -3.07800 D30 0.01113 -0.00021 0.00191 -0.01147 -0.00956 0.00157 D31 3.13233 0.00009 -0.00059 0.00518 0.00458 3.13690 D32 -3.12306 -0.00021 0.00130 -0.01049 -0.00920 -3.13226 D33 -0.00186 0.00010 -0.00120 0.00616 0.00494 0.00307 D34 -0.04478 0.00046 -0.00206 0.02134 0.01930 -0.02548 D35 3.03684 0.00054 -0.00095 0.02328 0.02237 3.05921 D36 3.11678 0.00018 0.00035 0.00517 0.00549 3.12228 D37 -0.08478 0.00025 0.00147 0.00711 0.00856 -0.07622 D38 1.18721 -0.00087 -0.01646 -0.00436 -0.02082 1.16639 D39 -2.01957 0.00070 -0.01385 0.00198 -0.01186 -2.03144 D40 -1.89521 -0.00086 -0.01746 -0.00625 -0.02371 -1.91892 D41 1.18119 0.00071 -0.01485 0.00010 -0.01475 1.16644 Item Value Threshold Converged? Maximum Force 0.005178 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.139084 0.001800 NO RMS Displacement 0.035906 0.001200 NO Predicted change in Energy=-6.625020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013118 0.197414 -0.013977 2 8 0 0.087146 0.192210 1.414634 3 6 0 1.283840 -0.116623 1.897071 4 6 0 1.339166 -0.103301 3.397764 5 6 0 2.600802 -0.073683 3.981274 6 6 0 2.708691 0.016281 5.353274 7 6 0 1.607666 0.102391 6.185327 8 6 0 0.348289 0.072203 5.614512 9 6 0 0.235648 -0.044139 4.241347 10 7 0 -1.142645 -0.177690 3.729501 11 8 0 -1.443705 -1.255956 3.279319 12 8 0 -1.870157 0.779959 3.857883 13 1 0 -0.545250 0.132110 6.223319 14 1 0 1.743150 0.183694 7.255175 15 7 0 4.056988 0.035056 5.959996 16 8 0 4.119335 0.167099 7.163167 17 8 0 5.003012 0.026676 5.206095 18 1 0 3.481135 -0.114449 3.354328 19 8 0 2.244158 -0.323982 1.209030 20 1 0 -1.039150 0.476618 -0.231335 21 1 0 0.686000 0.921192 -0.431432 22 1 0 0.211123 -0.795902 -0.401535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432135 0.000000 3 C 2.330842 1.326725 0.000000 4 C 3.682265 2.363828 1.501771 0.000000 5 C 4.782060 3.602333 2.465793 1.390355 0.000000 6 C 6.020666 4.734588 3.740748 2.390379 1.379172 7 C 6.408380 5.007949 4.306039 2.808008 2.423875 8 C 5.641470 4.209700 3.838005 2.434463 2.786138 9 C 4.269427 2.840460 2.568966 1.390282 2.379593 10 N 3.928124 2.647229 3.041276 2.504989 3.753345 11 O 3.873585 2.813848 3.263157 3.014468 4.271832 12 O 4.333503 3.185270 3.820516 3.360300 4.553395 13 H 6.260295 4.850463 4.703601 3.404440 3.868690 14 H 7.478318 6.070777 5.386134 3.889112 3.394147 15 N 7.230523 6.036940 4.921454 3.737743 2.459195 16 O 8.281876 7.021738 5.987679 4.688359 3.533887 17 O 7.241537 6.210339 4.980202 4.087875 2.698309 18 H 4.863387 3.921175 2.636609 2.142438 1.081531 19 O 2.619713 2.227426 1.199420 2.378711 2.806275 20 H 1.085330 2.014608 3.205984 4.377563 5.594476 21 H 1.089444 2.073163 2.618473 4.017332 4.912049 22 H 1.089570 2.071281 2.625972 4.023289 5.043925 6 7 8 9 10 6 C 0.000000 7 C 1.382744 0.000000 8 C 2.375472 1.383030 0.000000 9 C 2.712189 2.383897 1.382681 0.000000 10 N 4.184142 3.697802 2.416319 1.476317 0.000000 11 O 4.812719 4.427285 3.229300 2.283468 1.206631 12 O 4.877012 4.239263 2.916877 2.293599 1.209482 13 H 3.370242 2.153457 1.082889 2.137541 2.583019 14 H 2.139515 1.081453 2.156350 3.377519 4.570425 15 N 1.478638 2.460586 3.724941 4.190783 5.661850 16 O 2.299647 2.696078 4.077760 4.864635 6.292644 17 O 2.299061 3.534544 4.672828 4.864515 6.323859 18 H 2.146985 3.401685 3.867557 3.365253 4.639406 19 O 4.184056 5.034923 4.812437 3.647926 4.224288 20 H 6.741370 6.951204 6.021833 4.679870 4.015850 21 H 6.194591 6.730632 6.114596 4.792655 4.675987 22 H 6.325765 6.792939 6.079905 4.703414 4.390938 11 12 13 14 15 11 O 0.000000 12 O 2.159062 0.000000 13 H 3.376550 2.787539 0.000000 14 H 5.294910 4.995309 2.510809 0.000000 15 N 6.253828 6.332835 4.610787 2.655829 0.000000 16 O 6.932299 6.868370 4.758455 2.378023 1.212000 17 O 6.849655 7.044541 5.641726 3.853580 1.209710 18 H 5.055958 5.448840 4.950119 4.280898 2.672726 19 O 4.330705 5.016243 5.756033 6.088071 5.097738 20 H 3.935756 4.183813 6.482684 7.992173 8.031076 21 H 4.800552 4.995209 6.813542 7.793934 7.280051 22 H 4.061871 4.995769 6.732162 7.869684 7.479989 16 17 18 19 20 16 O 0.000000 17 O 2.151914 0.000000 18 H 3.872186 2.401056 0.000000 19 O 6.261725 4.869370 2.485220 0.000000 20 H 9.021332 8.140996 5.799941 3.673653 0.000000 21 H 8.368655 7.156708 4.818434 2.582524 1.792716 22 H 8.568909 7.421883 5.026317 2.636259 1.792054 21 22 21 H 0.000000 22 H 1.781800 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 -3.645488 -1.782580 -0.318941 2 8 0 -2.563141 -0.845476 -0.281939 3 6 0 -1.383443 -1.355774 0.046862 4 6 0 -0.281374 -0.335787 0.066547 5 6 0 1.022847 -0.817500 0.059700 6 6 0 2.072485 0.075169 0.000392 7 6 0 1.886504 1.443192 -0.076459 8 6 0 0.592855 1.932259 -0.068748 9 6 0 -0.461517 1.041880 0.016867 10 7 0 -1.799501 1.655809 0.128240 11 8 0 -2.353440 1.540997 1.194040 12 8 0 -2.201881 2.271038 -0.832193 13 1 0 0.394655 2.995493 -0.122585 14 1 0 2.741461 2.102997 -0.133443 15 7 0 3.454076 -0.451662 0.005582 16 8 0 4.352900 0.354532 -0.099821 17 8 0 3.587648 -1.653975 0.005178 18 1 0 1.199283 -1.883994 0.093901 19 8 0 -1.197326 -2.523653 0.246926 20 1 0 -4.517647 -1.206402 -0.611002 21 1 0 -3.432513 -2.565484 -1.045984 22 1 0 -3.782573 -2.224521 0.667496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9316231 0.3586576 0.2700152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.4462297214 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.03D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.33D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000202 0.000726 0.001445 Ang= -0.19 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) = -869.050353009 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 -0.000141914 0.000100238 -0.000390656 2 8 -0.001875212 0.000259310 0.003763475 3 6 0.000985430 0.002319210 -0.004580283 4 6 -0.000712062 0.001126825 -0.000230538 5 6 -0.000034878 -0.000398321 -0.001791501 6 6 -0.000137689 -0.004257632 0.000619107 7 6 0.000520931 -0.000647018 0.001786371 8 6 -0.001141595 0.000742747 0.000149183 9 6 -0.000595871 -0.000807681 -0.000409946 10 7 -0.000991996 0.001117096 0.000520042 11 8 -0.000133397 -0.001297641 -0.000998740 12 8 0.001157869 -0.000307065 -0.000047090 13 1 0.000556930 -0.000130113 -0.000514803 14 1 0.000147306 -0.000151836 -0.000529537 15 7 0.000180937 0.017293819 -0.000997018 16 8 -0.000450104 -0.006100073 0.000435404 17 8 0.000403832 -0.006188290 -0.000187228 18 1 0.000051365 -0.000097585 -0.000227996 19 8 0.002428883 -0.002605858 0.003374605 20 1 0.000054087 -0.000199836 0.000118560 21 1 -0.000339815 -0.000605132 0.000096682 22 1 0.000066963 0.000834838 0.000041906 ------------------------------------------------------------------- Cartesian Forces: Max 0.017293819 RMS 0.002711004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007269636 RMS 0.001665440 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.27D-04 DEPred=-6.63D-04 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.99D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57464. Iteration 1 RMS(Cart)= 0.02069497 RMS(Int)= 0.00033839 Iteration 2 RMS(Cart)= 0.00050198 RMS(Int)= 0.00010317 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70634 0.00017 0.00209 0.00000 0.00209 2.70843 R2 2.05098 -0.00013 0.00042 0.00000 0.00042 2.05140 R3 2.05875 -0.00065 0.00020 0.00000 0.00020 2.05895 R4 2.05899 -0.00076 -0.00018 0.00000 -0.00018 2.05881 R5 2.50715 0.00075 -0.00294 0.00000 -0.00294 2.50421 R6 2.83794 -0.00246 -0.00022 0.00000 -0.00022 2.83772 R7 2.26658 0.00046 -0.00212 0.00000 -0.00212 2.26446 R8 2.62739 -0.00114 -0.00279 0.00000 -0.00279 2.62460 R9 2.62725 -0.00042 -0.00581 0.00000 -0.00581 2.62144 R10 2.60626 0.00042 -0.00117 0.00000 -0.00117 2.60509 R11 2.04380 0.00018 0.00074 0.00000 0.00074 2.04453 R12 2.61301 0.00071 -0.00018 0.00000 -0.00018 2.61283 R13 2.79422 -0.00013 0.00023 0.00000 0.00023 2.79445 R14 2.61355 0.00135 -0.00024 0.00000 -0.00024 2.61331 R15 2.04365 -0.00052 -0.00061 0.00000 -0.00061 2.04304 R16 2.61289 0.00040 -0.00141 0.00000 -0.00141 2.61148 R17 2.04636 -0.00075 -0.00041 0.00000 -0.00041 2.04595 R18 2.78984 0.00020 0.00040 0.00000 0.00040 2.79023 R19 2.28020 0.00156 0.00070 0.00000 0.00070 2.28090 R20 2.28559 -0.00094 0.00224 0.00000 0.00224 2.28783 R21 2.29035 -0.00025 0.00043 0.00000 0.00043 2.29077 R22 2.28602 0.00047 0.00024 0.00000 0.00024 2.28626 A1 1.84097 -0.00013 0.00226 0.00000 0.00226 1.84323 A2 1.91742 0.00019 -0.00158 0.00000 -0.00158 1.91584 A3 1.91463 0.00025 0.00011 0.00000 0.00011 1.91475 A4 1.93801 0.00013 0.00158 0.00000 0.00158 1.93959 A5 1.93676 -0.00003 0.00068 0.00000 0.00068 1.93745 A6 1.91484 -0.00039 -0.00290 0.00000 -0.00290 1.91194 A7 2.01167 0.00119 0.00484 0.00000 0.00484 2.01651 A8 1.97636 -0.00442 -0.00773 0.00000 -0.00745 1.96891 A9 2.15775 0.00727 0.01342 0.00000 0.01371 2.17146 A10 2.14751 -0.00279 -0.00501 0.00000 -0.00473 2.14278 A11 2.04093 -0.00129 -0.00500 0.00000 -0.00498 2.03594 A12 2.18642 -0.00002 0.00244 0.00000 0.00246 2.18889 A13 2.05409 0.00133 0.00168 0.00000 0.00170 2.05578 A14 2.08274 -0.00053 -0.00081 0.00000 -0.00081 2.08194 A15 2.08808 0.00010 -0.00213 0.00000 -0.00211 2.08597 A16 2.11233 0.00043 0.00281 0.00000 0.00282 2.11515 A17 2.14169 0.00018 0.00047 0.00000 0.00047 2.14216 A18 2.07185 -0.00037 -0.00049 0.00000 -0.00049 2.07136 A19 2.06959 0.00019 -0.00002 0.00000 -0.00002 2.06958 A20 2.06616 -0.00033 -0.00200 0.00000 -0.00200 2.06417 A21 2.09464 -0.00005 0.00026 0.00000 0.00026 2.09489 A22 2.12236 0.00038 0.00174 0.00000 0.00174 2.12410 A23 2.07820 -0.00017 0.00067 0.00000 0.00068 2.07888 A24 2.11545 0.00021 0.00238 0.00000 0.00239 2.11784 A25 2.08952 -0.00004 -0.00315 0.00000 -0.00314 2.08638 A26 2.14303 -0.00047 -0.00033 0.00000 -0.00033 2.14270 A27 2.12565 -0.00062 -0.00258 0.00000 -0.00259 2.12306 A28 2.01306 0.00109 0.00283 0.00000 0.00283 2.01589 A29 2.02988 0.00036 0.00205 0.00000 0.00205 2.03193 A30 2.04108 -0.00094 -0.00432 0.00000 -0.00432 2.03676 A31 2.21065 0.00062 0.00196 0.00000 0.00197 2.21261 A32 2.04387 0.00007 -0.00015 0.00000 0.00034 2.04421 A33 2.04574 0.00058 0.00166 0.00000 0.00214 2.04788 A34 2.18854 0.00059 0.00137 0.00000 0.00185 2.19039 D1 -3.13097 -0.00022 -0.00252 0.00000 -0.00252 -3.13349 D2 -1.04105 -0.00004 -0.00018 0.00000 -0.00018 -1.04123 D3 1.06523 -0.00024 -0.00468 0.00000 -0.00468 1.06055 D4 3.13768 0.00039 0.01677 0.00000 0.01662 -3.12889 D5 0.05470 -0.00071 -0.03388 0.00000 -0.03373 0.02098 D6 -2.86213 -0.00019 -0.03570 0.00000 -0.03577 -2.89790 D7 0.21420 0.00016 -0.04949 0.00000 -0.04957 0.16463 D8 0.22123 0.00129 0.01426 0.00000 0.01434 0.23558 D9 -2.98561 0.00164 0.00046 0.00000 0.00053 -2.98508 D10 3.07781 0.00006 -0.01818 0.00000 -0.01820 3.05961 D11 -0.05640 0.00024 -0.00883 0.00000 -0.00883 -0.06523 D12 -0.00362 -0.00022 -0.00554 0.00000 -0.00554 -0.00916 D13 -3.13784 -0.00004 0.00382 0.00000 0.00383 -3.13400 D14 -3.04953 -0.00019 0.02522 0.00000 0.02521 -3.02433 D15 0.15257 -0.00026 0.02691 0.00000 0.02690 0.17947 D16 0.02636 0.00008 0.01103 0.00000 0.01103 0.03739 D17 -3.05472 0.00001 0.01271 0.00000 0.01272 -3.04200 D18 -0.01995 0.00035 0.00047 0.00000 0.00046 -0.01948 D19 3.13254 0.00037 0.00375 0.00000 0.00375 3.13629 D20 3.11416 0.00016 -0.00909 0.00000 -0.00909 3.10507 D21 -0.01654 0.00019 -0.00581 0.00000 -0.00581 -0.02234 D22 0.02099 -0.00033 -0.00042 0.00000 -0.00042 0.02057 D23 -3.12824 -0.00014 -0.00021 0.00000 -0.00021 -3.12844 D24 -3.13148 -0.00036 -0.00370 0.00000 -0.00370 -3.13518 D25 0.00247 -0.00017 -0.00349 0.00000 -0.00349 -0.00102 D26 3.09291 0.00620 0.03368 0.00000 0.03367 3.12657 D27 0.05315 -0.00628 -0.03002 0.00000 -0.03001 0.02314 D28 -0.03824 0.00623 0.03681 0.00000 0.03681 -0.00144 D29 -3.07800 -0.00625 -0.02688 0.00000 -0.02687 -3.10487 D30 0.00157 0.00017 0.00549 0.00000 0.00550 0.00706 D31 3.13690 0.00008 -0.00263 0.00000 -0.00262 3.13428 D32 -3.13226 -0.00002 0.00529 0.00000 0.00529 -3.12697 D33 0.00307 -0.00011 -0.00284 0.00000 -0.00283 0.00024 D34 -0.02548 -0.00004 -0.01109 0.00000 -0.01110 -0.03658 D35 3.05921 -0.00003 -0.01285 0.00000 -0.01286 3.04635 D36 3.12228 0.00005 -0.00316 0.00000 -0.00315 3.11913 D37 -0.07622 0.00006 -0.00492 0.00000 -0.00491 -0.08113 D38 1.16639 -0.00047 0.01196 0.00000 0.01196 1.17835 D39 -2.03144 0.00029 0.00682 0.00000 0.00682 -2.02462 D40 -1.91892 -0.00049 0.01362 0.00000 0.01362 -1.90529 D41 1.16644 0.00027 0.00848 0.00000 0.00848 1.17492 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.079171 0.001800 NO RMS Displacement 0.020665 0.001200 NO Predicted change in Energy=-2.754240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025136 0.190212 -0.006959 2 8 0 0.089354 0.182870 1.421680 3 6 0 1.296326 -0.088549 1.896679 4 6 0 1.342845 -0.097338 3.397589 5 6 0 2.602563 -0.073497 3.981983 6 6 0 2.708096 0.018348 5.353420 7 6 0 1.606311 0.111334 6.183564 8 6 0 0.348946 0.086595 5.608370 9 6 0 0.239576 -0.037730 4.236389 10 7 0 -1.135719 -0.181794 3.718757 11 8 0 -1.435515 -1.267747 3.285538 12 8 0 -1.863336 0.779064 3.832985 13 1 0 -0.547748 0.149283 6.211846 14 1 0 1.740234 0.193655 7.253206 15 7 0 4.055741 0.035824 5.961923 16 8 0 4.116035 0.133469 7.168705 17 8 0 5.004374 -0.007455 5.212302 18 1 0 3.482487 -0.111460 3.353616 19 8 0 2.260424 -0.298164 1.216605 20 1 0 -1.062003 0.434722 -0.215646 21 1 0 0.646915 0.938074 -0.426689 22 1 0 0.231355 -0.792538 -0.401126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433238 0.000000 3 C 2.334054 1.325169 0.000000 4 C 3.680354 2.356687 1.501656 0.000000 5 C 4.783932 3.596818 2.460686 1.388876 0.000000 6 C 6.019448 4.726886 3.735448 2.388005 1.378554 7 C 6.402376 4.998181 4.302723 2.806174 2.423559 8 C 5.628730 4.195835 3.834691 2.430889 2.783803 9 C 4.257703 2.827334 2.567790 1.387206 2.376912 10 N 3.905476 2.628754 3.040313 2.500712 3.749103 11 O 3.867215 2.811314 3.283655 3.016902 4.268179 12 O 4.297778 3.159563 3.805981 3.352199 4.548991 13 H 6.240860 4.832465 4.698705 3.399295 3.866055 14 H 7.471717 6.060711 5.382293 3.886950 3.393506 15 N 7.232216 6.030560 4.914880 3.735418 2.458422 16 O 8.285087 7.017470 5.982833 4.686701 3.533924 17 O 7.250912 6.209868 4.974892 4.087549 2.699396 18 H 4.867021 3.915655 2.627259 2.140141 1.081920 19 O 2.638068 2.233158 1.198300 2.374652 2.795505 20 H 1.085554 2.017396 3.208963 4.372853 5.595304 21 H 1.089552 2.073083 2.621780 4.022623 4.927903 22 H 1.089474 2.072247 2.628626 4.018576 5.035007 6 7 8 9 10 6 C 0.000000 7 C 1.382648 0.000000 8 C 2.373867 1.382905 0.000000 9 C 2.710072 2.383626 1.381937 0.000000 10 N 4.181757 3.698639 2.418037 1.476528 0.000000 11 O 4.806214 4.421892 3.227087 2.285387 1.207001 12 O 4.877335 4.243764 2.919880 2.291751 1.210670 13 H 3.369653 2.154579 1.082669 2.134779 2.582792 14 H 2.139317 1.081132 2.156996 3.377381 4.572133 15 N 1.478759 2.460596 3.723964 4.188794 5.659541 16 O 2.300175 2.696239 4.077720 4.863611 6.291458 17 O 2.300755 3.536141 4.673193 4.863808 6.321536 18 H 2.148428 3.402686 3.865517 3.361725 4.633152 19 O 4.172987 5.026552 4.805142 3.642904 4.219963 20 H 6.738064 6.940776 6.002594 4.662396 3.983096 21 H 6.205160 6.730481 6.102109 4.781465 4.649366 22 H 6.317165 6.787167 6.074599 4.698548 4.383530 11 12 13 14 15 11 O 0.000000 12 O 2.161519 0.000000 13 H 3.370368 2.790407 0.000000 14 H 5.288050 5.002633 2.514213 0.000000 15 N 6.246297 6.334055 4.611664 2.655917 0.000000 16 O 6.918244 6.877259 4.760956 2.378064 1.212226 17 O 6.839074 7.048870 5.643556 3.854912 1.209839 18 H 5.052562 5.440647 4.947753 4.281978 2.674617 19 O 4.345174 5.001125 5.747910 6.078901 5.084560 20 H 3.911036 4.141511 6.454346 7.980877 8.031985 21 H 4.794037 4.946864 6.791137 7.792964 7.297157 22 H 4.073791 4.978489 6.724985 7.863720 7.469973 16 17 18 19 20 16 O 0.000000 17 O 2.153258 0.000000 18 H 3.875083 2.404510 0.000000 19 O 6.249567 4.855859 2.468828 0.000000 20 H 9.023938 8.152243 5.804337 3.691474 0.000000 21 H 8.388813 7.188858 4.840733 2.613831 1.793962 22 H 8.558654 7.410036 5.013164 2.641700 1.792581 21 22 21 H 0.000000 22 H 1.779989 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 -3.650904 -1.768827 -0.302143 2 8 0 -2.558814 -0.841340 -0.266401 3 6 0 -1.375326 -1.363177 0.021897 4 6 0 -0.280089 -0.336546 0.060050 5 6 0 1.023470 -0.815805 0.055607 6 6 0 2.070549 0.078547 -0.008983 7 6 0 1.882035 1.445708 -0.092934 8 6 0 0.586634 1.929788 -0.087398 9 6 0 -0.464132 1.037473 0.009628 10 7 0 -1.804222 1.644612 0.134822 11 8 0 -2.342390 1.541134 1.210238 12 8 0 -2.219555 2.249295 -0.828287 13 1 0 0.381902 2.991409 -0.144134 14 1 0 2.735333 2.106799 -0.153664 15 7 0 3.453139 -0.446014 -0.006032 16 8 0 4.351818 0.364178 -0.079899 17 8 0 3.591434 -1.647418 0.028800 18 1 0 1.199191 -1.882897 0.087032 19 8 0 -1.179911 -2.527951 0.224478 20 1 0 -4.526249 -1.179676 -0.557290 21 1 0 -3.459913 -2.534237 -1.053671 22 1 0 -3.766783 -2.237724 0.674413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9363636 0.3586954 0.2704550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.0835551982 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= 7.19D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000306 0.000609 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 -0.000421 -0.000836 Ang= 0.11 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) = -869.050855524 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832921 -0.000088141 -0.000050891 2 8 -0.001649246 0.002581045 0.000843631 3 6 -0.001212490 -0.005401245 -0.000850708 4 6 0.001512559 0.002998852 -0.001963101 5 6 0.001073024 0.000763850 -0.001441971 6 6 0.000966335 -0.001766499 0.000896935 7 6 0.000395398 -0.000080822 0.001339530 8 6 -0.001867469 -0.000458100 0.000903850 9 6 -0.002099680 -0.001256770 -0.000591554 10 7 -0.002001016 0.002468692 0.002099277 11 8 0.000115414 0.000014587 -0.000697578 12 8 0.001365890 -0.001843739 -0.000791303 13 1 0.000584266 -0.000125678 -0.000104917 14 1 0.000081747 0.000012231 -0.000338574 15 7 0.000417821 0.006510275 0.000138841 16 8 -0.000339959 -0.002322671 -0.000602236 17 8 -0.000360354 -0.002335566 0.000040766 18 1 -0.000009705 -0.000163624 0.000204225 19 8 0.002591640 0.000444178 0.000405800 20 1 0.000339857 -0.000054068 0.000311530 21 1 -0.000568182 -0.000471488 0.000033411 22 1 -0.000168771 0.000574704 0.000215038 ------------------------------------------------------------------- Cartesian Forces: Max 0.006510275 RMS 0.001569208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778212 RMS 0.000891445 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00690 0.00957 0.01547 0.02083 Eigenvalues --- 0.02125 0.02145 0.02275 0.02701 0.02772 Eigenvalues --- 0.02800 0.02827 0.02847 0.02856 0.03395 Eigenvalues --- 0.08165 0.10389 0.10788 0.10993 0.15607 Eigenvalues --- 0.15938 0.15999 0.16006 0.16020 0.16108 Eigenvalues --- 0.21986 0.23097 0.24208 0.24615 0.24791 Eigenvalues --- 0.24935 0.24998 0.24999 0.25007 0.25021 Eigenvalues --- 0.26639 0.28462 0.31966 0.32065 0.32273 Eigenvalues --- 0.33306 0.33367 0.33749 0.34291 0.35785 Eigenvalues --- 0.42184 0.44469 0.47698 0.50463 0.50579 Eigenvalues --- 0.54463 0.55922 0.56626 0.57534 0.92046 Eigenvalues --- 0.93298 0.94498 0.94708 0.95830 1.03017 RFO step: Lambda=-2.50623962D-03 EMin= 5.78202286D-03 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.07524811 RMS(Int)= 0.00582786 Iteration 2 RMS(Cart)= 0.00967517 RMS(Int)= 0.00233100 Iteration 3 RMS(Cart)= 0.00007288 RMS(Int)= 0.00233062 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00233062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70843 -0.00054 0.00000 -0.00910 -0.00910 2.69933 R2 2.05140 -0.00040 0.00000 -0.00200 -0.00200 2.04940 R3 2.05895 -0.00068 0.00000 -0.00073 -0.00073 2.05822 R4 2.05881 -0.00063 0.00000 0.00116 0.00116 2.05996 R5 2.50421 0.00111 0.00000 0.01621 0.01621 2.52042 R6 2.83772 -0.00092 0.00000 0.00072 0.00072 2.83843 R7 2.26446 0.00178 0.00000 0.00938 0.00938 2.27384 R8 2.62460 0.00069 0.00000 0.01260 0.01269 2.63729 R9 2.62144 0.00278 -0.00001 0.02687 0.02686 2.64830 R10 2.60509 0.00098 0.00000 0.00588 0.00596 2.61105 R11 2.04453 -0.00012 0.00000 -0.00340 -0.00340 2.04113 R12 2.61283 0.00099 0.00000 0.00079 0.00079 2.61361 R13 2.79445 -0.00042 0.00000 -0.00090 -0.00090 2.79355 R14 2.61331 0.00142 0.00000 0.00079 0.00070 2.61401 R15 2.04304 -0.00032 0.00000 0.00341 0.00341 2.04645 R16 2.61148 0.00123 0.00000 0.00576 0.00567 2.61715 R17 2.04595 -0.00055 0.00000 0.00258 0.00257 2.04852 R18 2.79023 0.00021 0.00000 -0.00365 -0.00365 2.78658 R19 2.28090 0.00021 0.00000 -0.00264 -0.00264 2.27826 R20 2.28783 -0.00236 0.00000 -0.01249 -0.01249 2.27534 R21 2.29077 -0.00080 0.00000 -0.00194 -0.00193 2.28884 R22 2.28626 -0.00023 0.00000 -0.00094 -0.00094 2.28533 A1 1.84323 -0.00048 0.00000 -0.01116 -0.01118 1.83205 A2 1.91584 0.00048 0.00000 0.00669 0.00666 1.92250 A3 1.91475 0.00004 0.00000 -0.00113 -0.00117 1.91358 A4 1.93959 -0.00006 0.00000 -0.00720 -0.00721 1.93238 A5 1.93745 0.00006 0.00000 -0.00313 -0.00318 1.93427 A6 1.91194 -0.00005 0.00000 0.01510 0.01505 1.92699 A7 2.01651 -0.00033 0.00001 -0.02433 -0.02432 1.99219 A8 1.96891 -0.00160 -0.00001 0.03759 0.03334 2.00225 A9 2.17146 0.00274 0.00002 -0.06670 -0.07062 2.10084 A10 2.14278 -0.00115 -0.00001 0.02782 0.02315 2.16593 A11 2.03594 -0.00062 -0.00001 0.02833 0.02768 2.06363 A12 2.18889 0.00030 0.00000 -0.01779 -0.01845 2.17044 A13 2.05578 0.00035 0.00000 -0.00625 -0.00674 2.04904 A14 2.08194 -0.00021 0.00000 0.00157 0.00148 2.08342 A15 2.08597 0.00026 0.00000 0.01179 0.01142 2.09740 A16 2.11515 -0.00005 0.00000 -0.01273 -0.01308 2.10207 A17 2.14216 0.00026 0.00000 -0.00205 -0.00199 2.14017 A18 2.07136 -0.00031 0.00000 0.00255 0.00247 2.07384 A19 2.06958 0.00005 0.00000 -0.00032 -0.00040 2.06918 A20 2.06417 0.00027 0.00000 0.01133 0.01123 2.07540 A21 2.09489 -0.00025 0.00000 -0.00290 -0.00285 2.09204 A22 2.12410 -0.00002 0.00000 -0.00843 -0.00838 2.11572 A23 2.07888 -0.00014 0.00000 -0.00555 -0.00595 2.07293 A24 2.11784 -0.00016 0.00000 -0.01117 -0.01128 2.10656 A25 2.08638 0.00030 0.00000 0.01720 0.01706 2.10344 A26 2.14270 -0.00051 0.00000 0.00253 0.00245 2.14515 A27 2.12306 0.00070 0.00000 0.00927 0.00930 2.13236 A28 2.01589 -0.00019 0.00000 -0.01148 -0.01144 2.00445 A29 2.03193 -0.00011 0.00000 -0.01286 -0.01298 2.01895 A30 2.03676 0.00041 -0.00001 0.02301 0.02288 2.05964 A31 2.21261 -0.00022 0.00000 -0.00846 -0.00859 2.20402 A32 2.04421 -0.00013 0.00000 0.00959 -0.00218 2.04203 A33 2.04788 -0.00015 0.00000 -0.00035 -0.01212 2.03576 A34 2.19039 0.00045 0.00000 0.00088 -0.01128 2.17911 D1 -3.13349 -0.00006 0.00000 0.00894 0.00896 -3.12453 D2 -1.04123 -0.00015 0.00000 -0.00249 -0.00252 -1.04375 D3 1.06055 0.00012 -0.00001 0.01962 0.01962 1.08017 D4 -3.12889 -0.00103 0.00002 -0.04449 -0.04079 3.11351 D5 0.02098 0.00123 -0.00004 0.12746 0.12374 0.14472 D6 -2.89790 0.00161 -0.00004 0.16034 0.16160 -2.73630 D7 0.16463 0.00213 -0.00006 0.22593 0.22741 0.39204 D8 0.23558 -0.00058 0.00002 -0.00888 -0.01040 0.22517 D9 -2.98508 -0.00006 0.00000 0.05671 0.05540 -2.92968 D10 3.05961 0.00053 -0.00002 0.08317 0.08390 -3.13968 D11 -0.06523 0.00037 -0.00001 0.04052 0.04081 -0.02442 D12 -0.00916 0.00005 -0.00001 0.02346 0.02341 0.01424 D13 -3.13400 -0.00012 0.00000 -0.01920 -0.01968 3.12950 D14 -3.02433 -0.00073 0.00003 -0.11809 -0.11738 3.14147 D15 0.17947 -0.00074 0.00003 -0.12426 -0.12369 0.05578 D16 0.03739 -0.00024 0.00001 -0.05042 -0.05067 -0.01328 D17 -3.04200 -0.00025 0.00002 -0.05659 -0.05697 -3.09897 D18 -0.01948 0.00013 0.00000 0.00048 0.00060 -0.01888 D19 3.13629 0.00008 0.00000 -0.01418 -0.01415 3.12214 D20 3.10507 0.00030 -0.00001 0.04412 0.04405 -3.13406 D21 -0.02234 0.00025 -0.00001 0.02945 0.02930 0.00696 D22 0.02057 -0.00012 0.00000 0.00068 0.00051 0.02108 D23 -3.12844 -0.00004 0.00000 0.00071 0.00054 -3.12790 D24 -3.13518 -0.00008 0.00000 0.01535 0.01524 -3.11994 D25 -0.00102 0.00000 0.00000 0.01538 0.01527 0.01426 D26 3.12657 0.00233 0.00004 0.12815 0.12688 -3.02973 D27 0.02314 -0.00234 -0.00004 -0.14484 -0.14347 -0.12033 D28 -0.00144 0.00229 0.00004 0.11412 0.11275 0.11132 D29 -3.10487 -0.00239 -0.00003 -0.15887 -0.15760 3.02072 D30 0.00706 -0.00005 0.00001 -0.02583 -0.02587 -0.01881 D31 3.13428 0.00009 0.00000 0.01326 0.01303 -3.13587 D32 -3.12697 -0.00013 0.00001 -0.02589 -0.02593 3.13028 D33 0.00024 0.00001 0.00000 0.01320 0.01298 0.01322 D34 -0.03658 0.00025 -0.00001 0.05209 0.05229 0.01571 D35 3.04635 0.00030 -0.00002 0.05857 0.05882 3.10517 D36 3.11913 0.00012 0.00000 0.01395 0.01369 3.13282 D37 -0.08113 0.00017 -0.00001 0.02042 0.02023 -0.06091 D38 1.17835 -0.00070 0.00001 -0.03226 -0.03221 1.14615 D39 -2.02462 0.00053 0.00001 -0.00496 -0.00491 -2.02953 D40 -1.90529 -0.00070 0.00002 -0.03842 -0.03844 -1.94374 D41 1.17492 0.00053 0.00001 -0.01112 -0.01115 1.16377 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.278314 0.001800 NO RMS Displacement 0.080319 0.001200 NO Predicted change in Energy=-1.556567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018334 0.195574 -0.038302 2 8 0 0.079633 0.248916 1.387809 3 6 0 1.241019 -0.161059 1.899653 4 6 0 1.333271 -0.074603 3.396357 5 6 0 2.600278 0.001600 3.976500 6 6 0 2.712479 0.079664 5.351433 7 6 0 1.612165 0.107794 6.188920 8 6 0 0.347354 0.030466 5.634192 9 6 0 0.227370 -0.049712 4.256792 10 7 0 -1.155778 -0.176980 3.761679 11 8 0 -1.437579 -1.239297 3.266148 12 8 0 -1.900181 0.756518 3.917264 13 1 0 -0.535229 0.055283 6.263125 14 1 0 1.751660 0.182360 7.260243 15 7 0 4.061059 0.134751 5.954433 16 8 0 4.125665 0.082139 7.162766 17 8 0 4.997047 -0.021779 5.204810 18 1 0 3.483969 -0.025128 3.355985 19 8 0 2.176106 -0.391705 1.178364 20 1 0 -0.966857 0.572223 -0.290613 21 1 0 0.794192 0.825696 -0.471044 22 1 0 0.136149 -0.835542 -0.371777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428425 0.000000 3 C 2.319012 1.333747 0.000000 4 C 3.687674 2.389673 1.502035 0.000000 5 C 4.777311 3.621621 2.487436 1.395593 0.000000 6 C 6.026698 4.761390 3.760043 2.397568 1.381710 7 C 6.428553 5.041749 4.313681 2.812375 2.425376 8 C 5.684426 4.260418 3.844749 2.447647 2.797221 9 C 4.307167 2.888263 2.568265 1.401422 2.389956 10 N 3.994646 2.709776 3.035133 2.517799 3.766431 11 O 3.885606 2.836348 3.194495 3.008501 4.283541 12 O 4.431914 3.251994 3.844456 3.378953 4.563720 13 H 6.327251 4.917749 4.716116 3.424401 3.881100 14 H 7.501557 6.106192 5.395796 3.894957 3.396439 15 N 7.229122 6.059608 4.947866 3.745452 2.462485 16 O 8.290864 7.053249 6.006720 4.691254 3.533494 17 O 7.233605 6.230869 5.005118 4.086140 2.693286 18 H 4.855978 3.941868 2.677724 2.151646 1.080122 19 O 2.545811 2.202150 1.203264 2.393830 2.857303 20 H 1.084494 2.004188 3.195259 4.393487 5.590914 21 H 1.089163 2.073308 2.606443 4.007236 4.870496 22 H 1.090085 2.067701 2.614395 4.026284 5.067569 6 7 8 9 10 6 C 0.000000 7 C 1.383064 0.000000 8 C 2.382476 1.383275 0.000000 9 C 2.718592 2.382348 1.384939 0.000000 10 N 4.190059 3.692439 2.410133 1.474596 0.000000 11 O 4.828152 4.433756 3.225820 2.273443 1.205604 12 O 4.877664 4.232946 2.920001 2.300382 1.204060 13 H 3.373334 2.149317 1.084032 2.148943 2.587713 14 H 2.139457 1.082937 2.153878 3.376098 4.563143 15 N 1.478281 2.460243 3.728946 4.196807 5.667517 16 O 2.297396 2.695685 4.076132 4.864029 6.287144 17 O 2.291514 3.527419 4.669769 4.863058 6.321706 18 H 2.141959 3.398064 3.877070 3.378978 4.659925 19 O 4.233720 5.066873 4.834973 3.659406 4.221502 20 H 6.753725 6.989377 6.092943 4.742559 4.125296 21 H 6.175567 6.748302 6.173002 4.841493 4.766937 22 H 6.342729 6.790526 6.071757 4.695689 4.380438 11 12 13 14 15 11 O 0.000000 12 O 2.149705 0.000000 13 H 3.387041 2.803193 0.000000 14 H 5.305200 4.984085 2.498050 0.000000 15 N 6.272951 6.330327 4.607328 2.653438 0.000000 16 O 6.919503 6.877419 4.747000 2.378118 1.211202 17 O 6.829727 7.059410 5.633120 3.846948 1.209342 18 H 5.069903 5.469468 4.961036 4.276351 2.666557 19 O 4.258636 5.043422 5.779787 6.123639 5.161496 20 H 4.019171 4.314080 6.588248 8.034784 8.029441 21 H 4.817843 5.149921 6.907238 7.816868 7.241311 22 H 3.984236 5.007711 6.728019 7.867257 7.507818 16 17 18 19 20 16 O 0.000000 17 O 2.145623 0.000000 18 H 3.861977 2.389052 0.000000 19 O 6.311765 4.930195 2.566499 0.000000 20 H 9.040289 8.131461 5.784839 3.600731 0.000000 21 H 8.362215 7.113193 4.754466 2.472306 1.788323 22 H 8.574830 7.442369 5.075518 2.600260 1.790255 21 22 21 H 0.000000 22 H 1.789578 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 -3.645144 -1.809853 -0.317610 2 8 0 -2.586156 -0.851482 -0.339226 3 6 0 -1.414761 -1.323057 0.090111 4 6 0 -0.283119 -0.336806 0.037157 5 6 0 1.021068 -0.830576 -0.017307 6 6 0 2.079892 0.055876 -0.064399 7 6 0 1.903722 1.427562 -0.081967 8 6 0 0.619140 1.937604 -0.025805 9 6 0 -0.446949 1.054938 0.023291 10 7 0 -1.773242 1.690570 0.129847 11 8 0 -2.345650 1.532207 1.179014 12 8 0 -2.166068 2.339409 -0.805276 13 1 0 0.447398 3.007806 -0.043089 14 1 0 2.765589 2.081344 -0.132028 15 7 0 3.457196 -0.480133 -0.096673 16 8 0 4.361350 0.321858 -0.017115 17 8 0 3.577845 -1.674467 0.050021 18 1 0 1.199539 -1.895675 0.002079 19 8 0 -1.276108 -2.497620 0.311516 20 1 0 -4.508802 -1.281801 -0.706687 21 1 0 -3.395248 -2.659531 -0.951547 22 1 0 -3.820950 -2.138569 0.706755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9214638 0.3578034 0.2686336 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 1098.6557758505 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.16D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.13D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000555 0.000917 0.004850 Ang= -0.57 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) = -869.044690442 A.U. after 17 cycles NFock= 17 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 -0.003688830 0.001568372 -0.001516811 2 8 -0.003713329 -0.005464876 0.014667693 3 6 0.007648857 0.021228160 -0.019714185 4 6 -0.008191031 -0.004433001 0.006176201 5 6 -0.004100289 -0.002482266 -0.002876924 6 6 -0.004393982 0.010985855 -0.002001365 7 6 0.001466276 -0.000275409 0.003951132 8 6 0.001375563 0.003841511 -0.002328632 9 6 0.004623798 0.001239680 0.000766091 10 7 0.003156740 -0.004447701 -0.006166078 11 8 -0.001264776 -0.006068469 -0.002267325 12 8 -0.000635269 0.006221817 0.003444016 13 1 0.000548398 -0.000407671 -0.002185676 14 1 0.000374792 -0.000541601 -0.001419784 15 7 -0.000967532 -0.037647224 0.000310012 16 8 -0.000834108 0.013831116 0.002786270 17 8 0.003570660 0.013472147 -0.003389895 18 1 0.000245546 0.000446760 -0.001869076 19 8 0.004803092 -0.010846714 0.014861675 20 1 -0.000940347 -0.000264594 -0.000713082 21 1 0.000030707 -0.001522345 0.000148005 22 1 0.000885064 0.001566452 -0.000662264 ------------------------------------------------------------------- Cartesian Forces: Max 0.037647224 RMS 0.007692161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026426155 RMS 0.005208876 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 10 9 DE= 6.17D-03 DEPred=-1.56D-03 R=-3.96D+00 Trust test=-3.96D+00 RLast= 4.94D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85580. Iteration 1 RMS(Cart)= 0.07031442 RMS(Int)= 0.00406628 Iteration 2 RMS(Cart)= 0.00658002 RMS(Int)= 0.00028495 Iteration 3 RMS(Cart)= 0.00004349 RMS(Int)= 0.00028452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69933 0.00286 0.00778 0.00000 0.00778 2.70712 R2 2.04940 0.00092 0.00171 0.00000 0.00171 2.05111 R3 2.05822 -0.00091 0.00063 0.00000 0.00063 2.05885 R4 2.05996 -0.00118 -0.00099 0.00000 -0.00099 2.05897 R5 2.52042 0.00059 -0.01387 0.00000 -0.01387 2.50654 R6 2.83843 -0.00771 -0.00061 0.00000 -0.00061 2.83782 R7 2.27384 -0.00309 -0.00803 0.00000 -0.00803 2.26581 R8 2.63729 -0.00767 -0.01086 0.00000 -0.01087 2.62641 R9 2.64830 -0.01101 -0.02299 0.00000 -0.02299 2.62531 R10 2.61105 -0.00170 -0.00510 0.00000 -0.00512 2.60594 R11 2.04113 0.00126 0.00291 0.00000 0.00291 2.04404 R12 2.61361 -0.00043 -0.00067 0.00000 -0.00067 2.61294 R13 2.79355 0.00110 0.00077 0.00000 0.00077 2.79432 R14 2.61401 0.00142 -0.00060 0.00000 -0.00059 2.61342 R15 2.04645 -0.00139 -0.00292 0.00000 -0.00292 2.04354 R16 2.61715 -0.00225 -0.00485 0.00000 -0.00484 2.61231 R17 2.04852 -0.00172 -0.00220 0.00000 -0.00220 2.04632 R18 2.78658 0.00087 0.00312 0.00000 0.00312 2.78971 R19 2.27826 0.00658 0.00226 0.00000 0.00226 2.28052 R20 2.27534 0.00566 0.01069 0.00000 0.01069 2.28603 R21 2.28884 0.00214 0.00166 0.00000 0.00166 2.29050 R22 2.28533 0.00311 0.00080 0.00000 0.00080 2.28613 A1 1.83205 0.00113 0.00957 0.00000 0.00957 1.84162 A2 1.92250 -0.00024 -0.00570 0.00000 -0.00570 1.91681 A3 1.91358 0.00102 0.00100 0.00000 0.00101 1.91458 A4 1.93238 0.00041 0.00617 0.00000 0.00617 1.93855 A5 1.93427 -0.00040 0.00272 0.00000 0.00272 1.93700 A6 1.92699 -0.00175 -0.01288 0.00000 -0.01287 1.91412 A7 1.99219 0.00906 0.02081 0.00000 0.02081 2.01300 A8 2.00225 -0.01513 -0.02853 0.00000 -0.02800 1.97424 A9 2.10084 0.02643 0.06044 0.00000 0.06095 2.16180 A10 2.16593 -0.00996 -0.01981 0.00000 -0.01928 2.14665 A11 2.06363 -0.00454 -0.02369 0.00000 -0.02362 2.04001 A12 2.17044 0.00007 0.01579 0.00000 0.01587 2.18631 A13 2.04904 0.00447 0.00577 0.00000 0.00583 2.05487 A14 2.08342 -0.00115 -0.00127 0.00000 -0.00126 2.08216 A15 2.09740 -0.00081 -0.00978 0.00000 -0.00973 2.08766 A16 2.10207 0.00197 0.01120 0.00000 0.01124 2.11331 A17 2.14017 -0.00001 0.00170 0.00000 0.00170 2.14187 A18 2.07384 -0.00068 -0.00212 0.00000 -0.00211 2.07173 A19 2.06918 0.00068 0.00034 0.00000 0.00035 2.06953 A20 2.07540 -0.00284 -0.00961 0.00000 -0.00960 2.06580 A21 2.09204 0.00087 0.00244 0.00000 0.00244 2.09448 A22 2.11572 0.00197 0.00717 0.00000 0.00716 2.12289 A23 2.07293 0.00020 0.00509 0.00000 0.00514 2.07807 A24 2.10656 0.00144 0.00966 0.00000 0.00967 2.11623 A25 2.10344 -0.00162 -0.01460 0.00000 -0.01459 2.08885 A26 2.14515 -0.00066 -0.00210 0.00000 -0.00208 2.14307 A27 2.13236 -0.00467 -0.00796 0.00000 -0.00796 2.12440 A28 2.00445 0.00533 0.00979 0.00000 0.00978 2.01424 A29 2.01895 0.00257 0.01111 0.00000 0.01113 2.03008 A30 2.05964 -0.00615 -0.01958 0.00000 -0.01956 2.04007 A31 2.20402 0.00353 0.00735 0.00000 0.00737 2.21139 A32 2.04203 0.00116 0.00187 0.00000 0.00334 2.04536 A33 2.03576 0.00388 0.01037 0.00000 0.01184 2.04760 A34 2.17911 0.00142 0.00965 0.00000 0.01112 2.19023 D1 -3.12453 -0.00042 -0.00767 0.00000 -0.00767 -3.13220 D2 -1.04375 0.00059 0.00215 0.00000 0.00216 -1.04159 D3 1.08017 -0.00110 -0.01679 0.00000 -0.01679 1.06338 D4 3.11351 0.00262 0.03491 0.00000 0.03449 -3.13519 D5 0.14472 -0.00417 -0.10590 0.00000 -0.10548 0.03924 D6 -2.73630 -0.00487 -0.13830 0.00000 -0.13849 -2.87479 D7 0.39204 -0.00522 -0.19461 0.00000 -0.19483 0.19720 D8 0.22517 0.00625 0.00890 0.00000 0.00912 0.23429 D9 -2.92968 0.00590 -0.04741 0.00000 -0.04722 -2.97690 D10 -3.13968 -0.00096 -0.07180 0.00000 -0.07190 3.07161 D11 -0.02442 -0.00022 -0.03493 0.00000 -0.03497 -0.05939 D12 0.01424 -0.00061 -0.02003 0.00000 -0.02003 -0.00578 D13 3.12950 0.00013 0.01684 0.00000 0.01690 -3.13678 D14 3.14147 0.00146 0.10046 0.00000 0.10038 -3.04134 D15 0.05578 0.00122 0.10585 0.00000 0.10579 0.16157 D16 -0.01328 0.00105 0.04336 0.00000 0.04339 0.03012 D17 -3.09897 0.00082 0.04876 0.00000 0.04880 -3.05017 D18 -0.01888 0.00015 -0.00052 0.00000 -0.00053 -0.01941 D19 3.12214 0.00018 0.01211 0.00000 0.01210 3.13425 D20 -3.13406 -0.00055 -0.03770 0.00000 -0.03769 3.11143 D21 0.00696 -0.00052 -0.02508 0.00000 -0.02506 -0.01810 D22 0.02108 -0.00007 -0.00043 0.00000 -0.00041 0.02067 D23 -3.12790 -0.00021 -0.00046 0.00000 -0.00044 -3.12835 D24 -3.11994 -0.00010 -0.01304 0.00000 -0.01303 -3.13297 D25 0.01426 -0.00024 -0.01307 0.00000 -0.01306 0.00120 D26 -3.02973 -0.01411 -0.10859 0.00000 -0.10859 -3.13832 D27 -0.12033 0.01408 0.12278 0.00000 0.12277 0.00245 D28 0.11132 -0.01408 -0.09649 0.00000 -0.09649 0.01483 D29 3.02072 0.01411 0.13487 0.00000 0.13488 -3.12759 D30 -0.01881 0.00047 0.02214 0.00000 0.02214 0.00334 D31 -3.13587 -0.00041 -0.01115 0.00000 -0.01113 3.13619 D32 3.13028 0.00062 0.02219 0.00000 0.02219 -3.13071 D33 0.01322 -0.00026 -0.01110 0.00000 -0.01108 0.00214 D34 0.01571 -0.00099 -0.04475 0.00000 -0.04477 -0.02906 D35 3.10517 -0.00106 -0.05034 0.00000 -0.05037 3.05480 D36 3.13282 -0.00007 -0.01172 0.00000 -0.01169 3.12113 D37 -0.06091 -0.00013 -0.01731 0.00000 -0.01728 -0.07819 D38 1.14615 0.00051 0.02756 0.00000 0.02756 1.17371 D39 -2.02953 -0.00093 0.00420 0.00000 0.00420 -2.02533 D40 -1.94374 0.00044 0.03290 0.00000 0.03290 -1.91083 D41 1.16377 -0.00100 0.00954 0.00000 0.00954 1.17331 Item Value Threshold Converged? Maximum Force 0.026426 0.000450 NO RMS Force 0.005209 0.000300 NO Maximum Displacement 0.238432 0.001800 NO RMS Displacement 0.069058 0.001200 NO Predicted change in Energy=-1.924461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019734 0.191808 -0.011366 2 8 0 0.086898 0.191670 1.417204 3 6 0 1.288675 -0.100224 1.896664 4 6 0 1.341953 -0.094786 3.397419 5 6 0 2.602751 -0.063266 3.981412 6 6 0 2.708930 0.027183 5.353343 7 6 0 1.606995 0.111296 6.184333 8 6 0 0.348483 0.078871 5.611891 9 6 0 0.238024 -0.039711 4.239048 10 7 0 -1.138274 -0.181484 3.724250 11 8 0 -1.435275 -1.264508 3.282419 12 8 0 -1.868417 0.775595 3.843851 13 1 0 -0.546422 0.136425 6.218876 14 1 0 1.741488 0.192968 7.254216 15 7 0 4.056658 0.050247 5.961309 16 8 0 4.118048 0.126778 7.169410 17 8 0 5.004744 -0.009666 5.212257 18 1 0 3.483338 -0.099958 3.354347 19 8 0 2.248324 -0.312912 1.210020 20 1 0 -1.050480 0.455947 -0.225584 21 1 0 0.668019 0.923989 -0.433157 22 1 0 0.217399 -0.799086 -0.397426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432544 0.000000 3 C 2.331909 1.326406 0.000000 4 C 3.681868 2.361880 1.501711 0.000000 5 C 4.783802 3.601343 2.464616 1.389838 0.000000 6 C 6.021031 4.732367 3.739249 2.389380 1.379003 7 C 6.406201 5.004266 4.304669 2.807063 2.423812 8 C 5.636432 4.204350 3.836529 2.433316 2.785748 9 C 4.264512 2.835345 2.567935 1.389256 2.378837 10 N 3.917309 2.638703 3.039203 2.503170 3.751716 11 O 3.869578 2.813627 3.270441 3.015704 4.270506 12 O 4.315221 3.170622 3.811276 3.356090 4.551258 13 H 6.252710 4.843573 4.701606 3.402945 3.868257 14 H 7.476002 6.066992 5.384642 3.888099 3.393918 15 N 7.232556 6.035552 4.919930 3.736868 2.459009 16 O 8.287884 7.024405 5.988216 4.688679 3.534909 17 O 7.250670 6.215157 4.981017 4.088633 2.699524 18 H 4.866690 3.920890 2.634651 2.141824 1.081661 19 O 2.624998 2.229190 1.199016 2.377772 2.805094 20 H 1.085401 2.015496 3.207010 4.376437 5.595935 21 H 1.089496 2.073120 2.619597 4.020622 4.919987 22 H 1.089562 2.071595 2.626574 4.020138 5.040392 6 7 8 9 10 6 C 0.000000 7 C 1.382708 0.000000 8 C 2.375127 1.382965 0.000000 9 C 2.711366 2.383489 1.382376 0.000000 10 N 4.183117 3.697868 2.416903 1.476249 0.000000 11 O 4.809535 4.423725 3.226902 2.283680 1.206799 12 O 4.877580 4.242362 2.919937 2.293032 1.209717 13 H 3.370223 2.153841 1.082866 2.136843 2.583508 14 H 2.139334 1.081393 2.156551 3.377246 4.570985 15 N 1.478690 2.460552 3.724711 4.190017 5.660870 16 O 2.300790 2.697408 4.078944 4.865114 6.292303 17 O 2.300440 3.536137 4.674218 4.865148 6.323002 18 H 2.147523 3.402074 3.867273 3.364282 4.637108 19 O 4.182695 5.033392 4.810338 3.645675 4.219913 20 H 6.741026 6.947517 6.014599 4.673206 4.001902 21 H 6.201061 6.733002 6.112196 4.789896 4.665705 22 H 6.321533 6.788175 6.074527 4.698293 4.382635 11 12 13 14 15 11 O 0.000000 12 O 2.159824 0.000000 13 H 3.372751 2.792302 0.000000 14 H 5.290674 5.000146 2.511904 0.000000 15 N 6.250308 6.333740 4.611086 2.655558 0.000000 16 O 6.919810 6.878813 4.760346 2.378994 1.212078 17 O 6.839061 7.051916 5.643587 3.854803 1.209767 18 H 5.055107 5.444951 4.949785 4.281218 2.673482 19 O 4.332351 5.006941 5.753359 6.086469 5.096734 20 H 3.926082 4.163111 6.472034 7.988220 8.032752 21 H 4.797799 4.974769 6.807691 7.796309 7.289410 22 H 4.060690 4.981834 6.725626 7.864772 7.476282 16 17 18 19 20 16 O 0.000000 17 O 2.152974 0.000000 18 H 3.874141 2.403052 0.000000 19 O 6.261272 4.869056 2.483697 0.000000 20 H 9.028177 8.151850 5.803486 3.678887 0.000000 21 H 8.386732 7.179805 4.829045 2.593707 1.793151 22 H 8.563253 7.416900 5.023041 2.635318 1.792249 21 22 21 H 0.000000 22 H 1.781382 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 -3.650674 -1.773787 -0.305997 2 8 0 -2.563331 -0.841579 -0.276716 3 6 0 -1.381253 -1.357819 0.032383 4 6 0 -0.280305 -0.336823 0.057184 5 6 0 1.023500 -0.818075 0.045401 6 6 0 2.072085 0.075359 -0.017017 7 6 0 1.885001 1.443319 -0.091635 8 6 0 0.590975 1.931091 -0.078704 9 6 0 -0.461800 1.039779 0.011796 10 7 0 -1.800121 1.650651 0.134444 11 8 0 -2.342876 1.539156 1.206521 12 8 0 -2.212640 2.261570 -0.824734 13 1 0 0.390748 2.994052 -0.129902 14 1 0 2.739402 2.103525 -0.151114 15 7 0 3.454045 -0.450668 -0.019309 16 8 0 4.354702 0.358802 -0.071364 17 8 0 3.591094 -1.651562 0.031759 18 1 0 1.199789 -1.884856 0.075250 19 8 0 -1.194682 -2.524332 0.237510 20 1 0 -4.524689 -1.191906 -0.580965 21 1 0 -3.450654 -2.551791 -1.042001 22 1 0 -3.775376 -2.223603 0.678513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9344525 0.3584145 0.2701174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.6653252306 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.03D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.25D-07 NBFU= 467 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 0.000122 0.000685 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000412 -0.000796 -0.004165 Ang= 0.49 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) = -869.051035724 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000179115 0.000007029 -0.000228200 2 8 -0.001566775 0.001389413 0.002907201 3 6 -0.000143598 -0.001498271 -0.003515901 4 6 0.000032736 0.001887428 -0.000926827 5 6 0.000317315 0.000339143 -0.001701105 6 6 0.000497895 0.000081660 0.000573895 7 6 0.000512917 -0.000104149 0.001713897 8 6 -0.001364481 0.000142811 0.000451985 9 6 -0.001071183 -0.000887376 -0.000467182 10 7 -0.001306423 0.001411557 0.000951187 11 8 -0.000082143 -0.000835448 -0.000858485 12 8 0.001137893 -0.000689553 -0.000227437 13 1 0.000586310 -0.000174408 -0.000411339 14 1 0.000129165 -0.000073078 -0.000484381 15 7 0.000530707 0.000122087 0.000371444 16 8 -0.000550936 -0.000017529 -0.000690236 17 8 -0.000301013 -0.000011339 -0.000217143 18 1 0.000044026 -0.000078257 -0.000096258 19 8 0.002710336 -0.001076362 0.002523971 20 1 0.000157328 -0.000134668 0.000179170 21 1 -0.000435833 -0.000579278 0.000057318 22 1 -0.000013357 0.000778589 0.000094425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515901 RMS 0.001024302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005978187 RMS 0.000905432 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 6 8 7 10 9 11 ITU= 0 -1 0 -1 1 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00956 0.01484 0.01554 0.02083 Eigenvalues --- 0.02141 0.02252 0.02648 0.02771 0.02795 Eigenvalues --- 0.02804 0.02847 0.02854 0.02909 0.06491 Eigenvalues --- 0.10380 0.10796 0.10964 0.12142 0.15638 Eigenvalues --- 0.15946 0.16001 0.16006 0.16034 0.16105 Eigenvalues --- 0.21969 0.23205 0.24443 0.24629 0.24871 Eigenvalues --- 0.24959 0.24999 0.25001 0.25016 0.25043 Eigenvalues --- 0.26717 0.30790 0.31967 0.32148 0.32300 Eigenvalues --- 0.33315 0.33414 0.33757 0.34357 0.35890 Eigenvalues --- 0.42378 0.45052 0.47570 0.50435 0.51060 Eigenvalues --- 0.54294 0.55957 0.56612 0.57628 0.92137 Eigenvalues --- 0.93253 0.94504 0.94810 0.95844 1.05207 RFO step: Lambda=-3.51518389D-04 EMin= 5.95806708D-03 Quartic linear search produced a step of -0.00209. Iteration 1 RMS(Cart)= 0.02036036 RMS(Int)= 0.00032963 Iteration 2 RMS(Cart)= 0.00055879 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70712 -0.00009 0.00000 0.00031 0.00031 2.70743 R2 2.05111 -0.00023 0.00000 -0.00134 -0.00134 2.04977 R3 2.05885 -0.00068 0.00000 -0.00229 -0.00229 2.05656 R4 2.05897 -0.00074 0.00000 -0.00227 -0.00227 2.05671 R5 2.50654 0.00072 0.00000 0.00165 0.00165 2.50819 R6 2.83782 -0.00204 0.00000 0.00071 0.00071 2.83853 R7 2.26581 0.00092 0.00000 0.00052 0.00052 2.26633 R8 2.62641 -0.00055 0.00000 0.00056 0.00056 2.62698 R9 2.62531 0.00073 -0.00001 0.00407 0.00407 2.62938 R10 2.60594 0.00057 0.00000 0.00200 0.00200 2.60794 R11 2.04404 0.00009 0.00000 -0.00034 -0.00034 2.04370 R12 2.61294 0.00079 0.00000 0.00200 0.00200 2.61494 R13 2.79432 -0.00052 0.00000 -0.00127 -0.00127 2.79305 R14 2.61342 0.00139 0.00000 0.00293 0.00292 2.61635 R15 2.04354 -0.00047 0.00000 -0.00124 -0.00125 2.04229 R16 2.61231 0.00074 0.00000 0.00214 0.00214 2.61445 R17 2.04632 -0.00072 0.00000 -0.00181 -0.00181 2.04451 R18 2.78971 0.00030 0.00000 -0.00009 -0.00009 2.78962 R19 2.28052 0.00108 0.00000 0.00044 0.00044 2.28096 R20 2.28603 -0.00125 0.00000 -0.00273 -0.00273 2.28331 R21 2.29050 -0.00071 0.00000 -0.00091 -0.00091 2.28958 R22 2.28613 -0.00011 0.00000 -0.00039 -0.00039 2.28574 A1 1.84162 -0.00024 0.00000 -0.00244 -0.00244 1.83918 A2 1.91681 0.00033 0.00000 0.00168 0.00167 1.91848 A3 1.91458 0.00019 0.00000 0.00046 0.00046 1.91504 A4 1.93855 0.00004 0.00000 0.00044 0.00044 1.93899 A5 1.93700 0.00000 0.00000 0.00024 0.00024 1.93724 A6 1.91412 -0.00030 0.00000 -0.00038 -0.00039 1.91373 A7 2.01300 0.00075 0.00001 0.00012 0.00013 2.01313 A8 1.97424 -0.00356 -0.00001 -0.00917 -0.00919 1.96505 A9 2.16180 0.00598 0.00002 0.01465 0.01467 2.17646 A10 2.14665 -0.00244 -0.00001 -0.00567 -0.00569 2.14097 A11 2.04001 -0.00128 -0.00001 -0.00369 -0.00374 2.03627 A12 2.18631 0.00033 0.00001 0.00187 0.00183 2.18815 A13 2.05487 0.00097 0.00000 0.00273 0.00271 2.05758 A14 2.08216 -0.00037 0.00000 -0.00230 -0.00229 2.07987 A15 2.08766 0.00013 0.00000 0.00135 0.00134 2.08900 A16 2.11331 0.00024 0.00000 0.00100 0.00099 2.11430 A17 2.14187 0.00024 0.00000 0.00121 0.00121 2.14307 A18 2.07173 -0.00038 0.00000 -0.00127 -0.00128 2.07045 A19 2.06953 0.00014 0.00000 0.00009 0.00009 2.06962 A20 2.06580 -0.00019 0.00000 0.00070 0.00069 2.06649 A21 2.09448 -0.00009 0.00000 -0.00199 -0.00199 2.09249 A22 2.12289 0.00028 0.00000 0.00130 0.00131 2.12419 A23 2.07807 -0.00010 0.00000 -0.00087 -0.00087 2.07720 A24 2.11623 0.00008 0.00000 -0.00037 -0.00036 2.11587 A25 2.08885 0.00002 -0.00001 0.00126 0.00125 2.09011 A26 2.14307 -0.00054 0.00000 -0.00130 -0.00129 2.14177 A27 2.12440 -0.00002 0.00000 0.00131 0.00131 2.12570 A28 2.01424 0.00057 0.00000 0.00008 0.00008 2.01431 A29 2.03008 0.00028 0.00000 0.00014 0.00012 2.03020 A30 2.04007 -0.00056 -0.00001 0.00016 0.00013 2.04020 A31 2.21139 0.00033 0.00000 0.00039 0.00037 2.21176 A32 2.04536 -0.00053 0.00000 -0.00087 -0.00087 2.04449 A33 2.04760 -0.00014 0.00000 -0.00076 -0.00076 2.04683 A34 2.19023 0.00067 0.00000 0.00163 0.00163 2.19186 D1 -3.13220 -0.00015 0.00000 -0.00588 -0.00588 -3.13809 D2 -1.04159 -0.00007 0.00000 -0.00589 -0.00589 -1.04747 D3 1.06338 -0.00012 -0.00001 -0.00501 -0.00502 1.05836 D4 -3.13519 -0.00034 0.00001 -0.00057 -0.00059 -3.13578 D5 0.03924 0.00024 -0.00004 0.00604 0.00603 0.04527 D6 -2.87479 0.00070 -0.00005 0.03816 0.03810 -2.83668 D7 0.19720 0.00112 -0.00007 0.05420 0.05411 0.25131 D8 0.23429 0.00031 0.00000 0.03205 0.03208 0.26637 D9 -2.97690 0.00073 -0.00002 0.04810 0.04809 -2.92882 D10 3.07161 0.00033 -0.00003 0.01448 0.01443 3.08604 D11 -0.05939 0.00027 -0.00001 0.00967 0.00964 -0.04974 D12 -0.00578 -0.00004 -0.00001 -0.00032 -0.00032 -0.00610 D13 -3.13678 -0.00010 0.00001 -0.00512 -0.00511 3.14129 D14 -3.04134 -0.00039 0.00004 -0.02007 -0.02006 -3.06139 D15 0.16157 -0.00045 0.00004 -0.02197 -0.02196 0.13961 D16 0.03012 -0.00005 0.00002 -0.00413 -0.00411 0.02601 D17 -3.05017 -0.00011 0.00002 -0.00603 -0.00601 -3.05618 D18 -0.01941 0.00012 0.00000 0.00364 0.00364 -0.01577 D19 3.13425 0.00008 0.00000 0.00111 0.00111 3.13536 D20 3.11143 0.00017 -0.00001 0.00852 0.00850 3.11993 D21 -0.01810 0.00014 -0.00001 0.00599 0.00597 -0.01213 D22 0.02067 -0.00012 0.00000 -0.00255 -0.00255 0.01812 D23 -3.12835 -0.00007 0.00000 -0.00174 -0.00175 -3.13009 D24 -3.13297 -0.00008 0.00000 -0.00002 -0.00003 -3.13300 D25 0.00120 -0.00003 0.00000 0.00078 0.00077 0.00197 D26 -3.13832 0.00000 -0.00004 -0.00218 -0.00222 -3.14054 D27 0.00245 0.00001 0.00004 -0.00293 -0.00288 -0.00044 D28 0.01483 -0.00004 -0.00003 -0.00462 -0.00465 0.01018 D29 -3.12759 -0.00002 0.00005 -0.00536 -0.00531 -3.13290 D30 0.00334 0.00003 0.00001 -0.00180 -0.00179 0.00154 D31 3.13619 0.00002 0.00000 0.00105 0.00104 3.13723 D32 -3.13071 -0.00002 0.00001 -0.00260 -0.00259 -3.13330 D33 0.00214 -0.00003 0.00000 0.00025 0.00024 0.00239 D34 -0.02906 0.00007 -0.00002 0.00527 0.00525 -0.02382 D35 3.05480 0.00011 -0.00002 0.00711 0.00708 3.06188 D36 3.12113 0.00008 0.00000 0.00247 0.00246 3.12360 D37 -0.07819 0.00012 -0.00001 0.00431 0.00430 -0.07389 D38 1.17371 -0.00051 0.00001 -0.01213 -0.01212 1.16158 D39 -2.02533 0.00032 0.00000 -0.00015 -0.00015 -2.02548 D40 -1.91083 -0.00053 0.00001 -0.01385 -0.01384 -1.92468 D41 1.17331 0.00031 0.00000 -0.00187 -0.00187 1.17144 Item Value Threshold Converged? Maximum Force 0.005978 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.115193 0.001800 NO RMS Displacement 0.020382 0.001200 NO Predicted change in Energy=-1.775533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017563 0.203812 -0.007960 2 8 0 0.098242 0.215141 1.420017 3 6 0 1.291400 -0.118855 1.895928 4 6 0 1.341381 -0.094361 3.396984 5 6 0 2.603382 -0.057150 3.978744 6 6 0 2.708646 0.033516 5.351794 7 6 0 1.606067 0.108046 6.184604 8 6 0 0.345493 0.068586 5.613409 9 6 0 0.234788 -0.045125 4.239033 10 7 0 -1.141432 -0.185723 3.723843 11 8 0 -1.433477 -1.263017 3.264412 12 8 0 -1.871903 0.768622 3.848586 13 1 0 -0.547803 0.119477 6.221650 14 1 0 1.743017 0.188512 7.253601 15 7 0 4.056173 0.064170 5.958234 16 8 0 4.117185 0.142995 7.165723 17 8 0 5.003135 0.006898 5.207883 18 1 0 3.483656 -0.094014 3.351561 19 8 0 2.248971 -0.373870 1.220411 20 1 0 -1.040036 0.500178 -0.215976 21 1 0 0.690234 0.906775 -0.442968 22 1 0 0.182567 -0.797433 -0.384775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432710 0.000000 3 C 2.332871 1.327279 0.000000 4 C 3.678217 2.355755 1.502088 0.000000 5 C 4.778207 3.591233 2.462362 1.390136 0.000000 6 C 6.015662 4.722930 3.738291 2.388944 1.380061 7 C 6.402593 4.998629 4.306186 2.807464 2.426468 8 C 5.634704 4.203231 3.840513 2.435341 2.790342 9 C 4.261761 2.834296 2.571382 1.391409 2.382883 10 N 3.916782 2.646715 3.043751 2.505901 3.755681 11 O 3.855492 2.816542 3.256810 3.013829 4.273245 12 O 4.316311 3.175809 3.821908 3.357660 4.552694 13 H 6.252705 4.845844 4.706522 3.404920 3.871924 14 H 7.471957 6.061080 5.385452 3.887779 3.394889 15 N 7.225670 6.023573 4.917296 3.735671 2.458394 16 O 8.280191 7.012149 5.985346 4.686664 3.533906 17 O 7.242320 6.200747 4.976126 4.086325 2.696979 18 H 4.861442 3.909919 2.631629 2.142757 1.081480 19 O 2.641929 2.238842 1.199290 2.374724 2.798985 20 H 1.084691 2.013305 3.206078 4.367849 5.583976 21 H 1.088286 2.073530 2.623691 4.021380 4.913331 22 H 1.088362 2.071157 2.625183 4.017320 5.044667 6 7 8 9 10 6 C 0.000000 7 C 1.383765 0.000000 8 C 2.377849 1.384510 0.000000 9 C 2.713741 2.385186 1.383508 0.000000 10 N 4.185856 3.700053 2.417866 1.476201 0.000000 11 O 4.816154 4.432399 3.233525 2.283912 1.207033 12 O 4.876622 4.241417 2.919160 2.291895 1.208273 13 H 3.371720 2.154219 1.081908 2.137829 2.585456 14 H 2.138535 1.080734 2.158167 3.378899 4.573760 15 N 1.478019 2.460932 3.726671 4.191728 5.663042 16 O 2.299196 2.696206 4.079323 4.865584 6.293460 17 O 2.299152 3.536139 4.675670 4.866056 6.324174 18 H 2.148916 3.404747 3.871752 3.368254 4.640953 19 O 4.176792 5.028794 4.808059 3.643773 4.218697 20 H 6.728333 6.937078 6.007303 4.665795 4.000365 21 H 6.198051 6.738058 6.123815 4.799446 4.680905 22 H 6.322957 6.782550 6.062569 4.684901 4.359806 11 12 13 14 15 11 O 0.000000 12 O 2.158943 0.000000 13 H 3.382449 2.793933 0.000000 14 H 5.301950 4.999830 2.513472 0.000000 15 N 6.257345 6.331584 4.611838 2.654078 0.000000 16 O 6.928704 6.874880 4.759616 2.376230 1.211595 17 O 6.842495 7.049401 5.643874 3.853092 1.209563 18 H 5.054934 5.447310 4.953348 4.282005 2.673489 19 O 4.304526 5.019382 5.751324 6.080431 5.089678 20 H 3.921320 4.157491 6.467632 7.977287 8.017626 21 H 4.791953 5.000108 6.824201 7.801373 7.281135 22 H 4.018076 4.959307 6.709621 7.858236 7.482042 16 17 18 19 20 16 O 0.000000 17 O 2.153269 0.000000 18 H 3.873676 2.401027 0.000000 19 O 6.253327 4.861103 2.478823 0.000000 20 H 9.011881 8.135200 5.791734 3.693879 0.000000 21 H 8.379709 7.165403 4.816974 2.614678 1.791838 22 H 8.565958 7.427156 5.035096 2.650671 1.790823 21 22 21 H 0.000000 22 H 1.779167 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 -3.643756 -1.774838 -0.330860 2 8 0 -2.551047 -0.848478 -0.308442 3 6 0 -1.378688 -1.361209 0.044193 4 6 0 -0.280459 -0.336489 0.054711 5 6 0 1.023203 -0.818879 0.039138 6 6 0 2.071254 0.077094 -0.019095 7 6 0 1.883713 1.446670 -0.081514 8 6 0 0.588489 1.935483 -0.063441 9 6 0 -0.464824 1.042156 0.017766 10 7 0 -1.804185 1.651210 0.137493 11 8 0 -2.358140 1.520985 1.201967 12 8 0 -2.211710 2.267693 -0.818433 13 1 0 0.389286 2.998039 -0.106058 14 1 0 2.738719 2.105411 -0.136371 15 7 0 3.452638 -0.448505 -0.026988 16 8 0 4.352011 0.361767 -0.077496 17 8 0 3.589018 -1.649473 0.019073 18 1 0 1.200098 -1.885424 0.067212 19 8 0 -1.185989 -2.519169 0.289738 20 1 0 -4.506768 -1.194256 -0.638579 21 1 0 -3.437140 -2.574900 -1.039080 22 1 0 -3.790110 -2.194331 0.662688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9337228 0.3587071 0.2703940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.6101402074 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.05D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.41D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 0.000289 -0.000648 Ang= -0.10 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) = -869.051275620 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 -0.000326143 -0.000054504 0.000323004 2 8 0.000766057 0.000648334 0.001141695 3 6 -0.000036296 -0.000415722 -0.000471330 4 6 -0.000467040 0.000827361 -0.000094182 5 6 -0.000991698 0.000140017 -0.000134395 6 6 -0.000473186 0.000177243 0.000095798 7 6 0.000301625 -0.000220563 0.000086065 8 6 0.000592191 0.000431142 -0.000573678 9 6 0.000610278 -0.000645164 0.000433719 10 7 0.000772830 0.000376796 -0.001017293 11 8 -0.000354096 -0.001141825 -0.000498493 12 8 -0.000193706 0.000537139 0.000545002 13 1 0.000034291 -0.000147548 -0.000111008 14 1 0.000003370 -0.000084895 -0.000026677 15 7 -0.000155576 -0.000000670 0.000012037 16 8 -0.000005969 0.000047516 0.000023673 17 8 0.000287495 0.000051155 -0.000132761 18 1 0.000034478 -0.000017450 -0.000109959 19 8 -0.000389794 -0.000535508 0.000956551 20 1 -0.000283874 -0.000063688 -0.000274971 21 1 0.000120304 0.000093368 -0.000032646 22 1 0.000154457 -0.000002535 -0.000140150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141825 RMS 0.000442970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684230 RMS 0.000432521 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 6 8 7 10 9 11 12 DE= -2.40D-04 DEPred=-1.78D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 3.0000D-01 3.0343D-01 Trust test= 1.35D+00 RLast= 1.01D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00589 0.00687 0.00957 0.01561 0.02072 Eigenvalues --- 0.02139 0.02251 0.02660 0.02770 0.02791 Eigenvalues --- 0.02814 0.02847 0.02854 0.03055 0.06444 Eigenvalues --- 0.10376 0.10817 0.11453 0.12458 0.15638 Eigenvalues --- 0.15976 0.16001 0.16009 0.16046 0.16229 Eigenvalues --- 0.22292 0.23163 0.24425 0.24626 0.24912 Eigenvalues --- 0.24942 0.24981 0.25001 0.25003 0.25605 Eigenvalues --- 0.26733 0.30730 0.31967 0.32132 0.32474 Eigenvalues --- 0.33316 0.33408 0.33759 0.34425 0.35742 Eigenvalues --- 0.42393 0.45300 0.48437 0.50523 0.51309 Eigenvalues --- 0.55254 0.56290 0.56601 0.58665 0.92115 Eigenvalues --- 0.93954 0.94527 0.94729 0.97190 1.08549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.04729234D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56905 -0.56905 Iteration 1 RMS(Cart)= 0.03875617 RMS(Int)= 0.00118162 Iteration 2 RMS(Cart)= 0.00181711 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00001918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70743 0.00016 0.00018 0.00086 0.00104 2.70847 R2 2.04977 0.00029 -0.00076 0.00090 0.00014 2.04991 R3 2.05656 0.00015 -0.00130 0.00063 -0.00067 2.05589 R4 2.05671 0.00009 -0.00129 0.00052 -0.00077 2.05594 R5 2.50819 -0.00063 0.00094 -0.00094 0.00000 2.50819 R6 2.83853 -0.00149 0.00041 -0.00163 -0.00123 2.83731 R7 2.26633 -0.00073 0.00029 -0.00148 -0.00119 2.26514 R8 2.62698 -0.00098 0.00032 -0.00171 -0.00138 2.62559 R9 2.62938 -0.00168 0.00231 -0.00257 -0.00024 2.62914 R10 2.60794 -0.00014 0.00114 0.00048 0.00162 2.60956 R11 2.04370 0.00009 -0.00019 -0.00011 -0.00030 2.04340 R12 2.61494 -0.00045 0.00114 -0.00076 0.00036 2.61530 R13 2.79305 0.00007 -0.00072 0.00050 -0.00022 2.79283 R14 2.61635 -0.00002 0.00166 0.00020 0.00185 2.61819 R15 2.04229 -0.00003 -0.00071 0.00013 -0.00058 2.04171 R16 2.61445 -0.00040 0.00122 -0.00081 0.00041 2.61486 R17 2.04451 -0.00010 -0.00103 -0.00008 -0.00111 2.04340 R18 2.78962 0.00015 -0.00005 -0.00002 -0.00007 2.78954 R19 2.28096 0.00129 0.00025 0.00206 0.00231 2.28327 R20 2.28331 0.00061 -0.00155 -0.00061 -0.00216 2.28114 R21 2.28958 0.00003 -0.00052 -0.00004 -0.00056 2.28903 R22 2.28574 0.00030 -0.00022 0.00040 0.00018 2.28592 A1 1.83918 0.00041 -0.00139 0.00322 0.00183 1.84101 A2 1.91848 -0.00015 0.00095 -0.00176 -0.00081 1.91767 A3 1.91504 0.00007 0.00026 -0.00028 -0.00002 1.91503 A4 1.93899 -0.00002 0.00025 0.00023 0.00048 1.93947 A5 1.93724 -0.00013 0.00014 -0.00057 -0.00044 1.93680 A6 1.91373 -0.00016 -0.00022 -0.00073 -0.00096 1.91277 A7 2.01313 0.00019 0.00007 -0.00249 -0.00242 2.01071 A8 1.96505 -0.00106 -0.00523 -0.00152 -0.00676 1.95829 A9 2.17646 0.00126 0.00835 -0.00200 0.00633 2.18279 A10 2.14097 -0.00020 -0.00324 0.00331 0.00006 2.14103 A11 2.03627 0.00024 -0.00213 0.00359 0.00136 2.03763 A12 2.18815 -0.00058 0.00104 -0.00401 -0.00308 2.18507 A13 2.05758 0.00035 0.00154 0.00100 0.00250 2.06008 A14 2.07987 0.00005 -0.00130 -0.00033 -0.00162 2.07825 A15 2.08900 -0.00009 0.00076 0.00031 0.00106 2.09006 A16 2.11430 0.00004 0.00056 0.00002 0.00057 2.11487 A17 2.14307 -0.00014 0.00069 -0.00026 0.00042 2.14350 A18 2.07045 0.00002 -0.00073 0.00015 -0.00058 2.06988 A19 2.06962 0.00012 0.00005 0.00013 0.00018 2.06980 A20 2.06649 -0.00036 0.00039 -0.00029 0.00009 2.06657 A21 2.09249 0.00018 -0.00113 -0.00045 -0.00157 2.09092 A22 2.12419 0.00018 0.00074 0.00074 0.00149 2.12568 A23 2.07720 0.00014 -0.00050 0.00004 -0.00045 2.07674 A24 2.11587 0.00002 -0.00021 -0.00046 -0.00067 2.11520 A25 2.09011 -0.00016 0.00071 0.00041 0.00112 2.09123 A26 2.14177 -0.00004 -0.00074 -0.00009 -0.00080 2.14097 A27 2.12570 -0.00102 0.00074 -0.00438 -0.00365 2.12205 A28 2.01431 0.00107 0.00004 0.00454 0.00458 2.01889 A29 2.03020 0.00036 0.00007 0.00064 0.00069 2.03089 A30 2.04020 -0.00062 0.00007 -0.00048 -0.00042 2.03978 A31 2.21176 0.00024 0.00021 -0.00034 -0.00015 2.21161 A32 2.04449 -0.00008 -0.00050 0.00077 0.00028 2.04476 A33 2.04683 0.00013 -0.00043 0.00051 0.00007 2.04690 A34 2.19186 -0.00005 0.00093 -0.00128 -0.00036 2.19151 D1 -3.13809 -0.00018 -0.00335 -0.01712 -0.02047 3.12463 D2 -1.04747 -0.00005 -0.00335 -0.01593 -0.01928 -1.06676 D3 1.05836 -0.00029 -0.00286 -0.01813 -0.02099 1.03737 D4 -3.13578 -0.00003 -0.00034 0.00097 0.00060 -3.13517 D5 0.04527 -0.00003 0.00343 0.00654 0.01000 0.05527 D6 -2.83668 0.00045 0.02168 0.05772 0.07940 -2.75728 D7 0.25131 0.00064 0.03079 0.07084 0.10160 0.35291 D8 0.26637 0.00049 0.01825 0.05215 0.07044 0.33681 D9 -2.92882 0.00068 0.02736 0.06527 0.09263 -2.83619 D10 3.08604 0.00008 0.00821 0.00838 0.01662 3.10266 D11 -0.04974 0.00012 0.00549 0.00757 0.01308 -0.03666 D12 -0.00610 -0.00007 -0.00018 -0.00356 -0.00375 -0.00986 D13 3.14129 -0.00003 -0.00291 -0.00437 -0.00729 3.13401 D14 -3.06139 -0.00017 -0.01141 -0.01339 -0.02480 -3.08619 D15 0.13961 -0.00025 -0.01250 -0.01525 -0.02775 0.11186 D16 0.02601 0.00002 -0.00234 -0.00005 -0.00238 0.02363 D17 -3.05618 -0.00006 -0.00342 -0.00192 -0.00533 -3.06150 D18 -0.01577 0.00011 0.00207 0.00614 0.00822 -0.00755 D19 3.13536 0.00010 0.00063 0.00439 0.00502 3.14038 D20 3.11993 0.00007 0.00484 0.00696 0.01181 3.13174 D21 -0.01213 0.00006 0.00340 0.00521 0.00861 -0.00352 D22 0.01812 -0.00012 -0.00145 -0.00483 -0.00628 0.01184 D23 -3.13009 -0.00008 -0.00099 -0.00372 -0.00472 -3.13481 D24 -3.13300 -0.00010 -0.00002 -0.00308 -0.00309 -3.13609 D25 0.00197 -0.00007 0.00044 -0.00196 -0.00152 0.00044 D26 -3.14054 -0.00004 -0.00126 0.00053 -0.00073 -3.14127 D27 -0.00044 0.00006 -0.00164 -0.00184 -0.00348 -0.00392 D28 0.01018 -0.00005 -0.00265 -0.00115 -0.00379 0.00639 D29 -3.13290 0.00005 -0.00302 -0.00352 -0.00654 -3.13945 D30 0.00154 0.00006 -0.00102 0.00102 0.00000 0.00154 D31 3.13723 -0.00002 0.00059 -0.00063 -0.00004 3.13719 D32 -3.13330 0.00003 -0.00147 -0.00011 -0.00159 -3.13489 D33 0.00239 -0.00005 0.00014 -0.00176 -0.00162 0.00076 D34 -0.02382 -0.00002 0.00299 0.00134 0.00432 -0.01950 D35 3.06188 0.00000 0.00403 0.00282 0.00686 3.06874 D36 3.12360 0.00006 0.00140 0.00296 0.00436 3.12796 D37 -0.07389 0.00008 0.00245 0.00445 0.00690 -0.06700 D38 1.16158 0.00003 -0.00690 -0.00330 -0.01019 1.15139 D39 -2.02548 -0.00033 -0.00008 -0.00732 -0.00740 -2.03289 D40 -1.92468 -0.00002 -0.00788 -0.00491 -0.01279 -1.93747 D41 1.17144 -0.00038 -0.00106 -0.00894 -0.01001 1.16144 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.223733 0.001800 NO RMS Displacement 0.038808 0.001200 NO Predicted change in Energy=-1.334534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008858 0.233496 -0.002720 2 8 0 0.117030 0.265991 1.424632 3 6 0 1.283274 -0.154244 1.898912 4 6 0 1.338650 -0.100210 3.398355 5 6 0 2.601338 -0.053680 3.976193 6 6 0 2.707671 0.043975 5.349544 7 6 0 1.605746 0.106938 6.184487 8 6 0 0.343662 0.055743 5.615187 9 6 0 0.232119 -0.057687 4.240640 10 7 0 -1.141672 -0.202420 3.720252 11 8 0 -1.425238 -1.276831 3.245787 12 8 0 -1.877911 0.744980 3.852714 13 1 0 -0.548058 0.097319 6.225398 14 1 0 1.745445 0.189092 7.252690 15 7 0 4.055910 0.091125 5.953050 16 8 0 4.118829 0.176482 7.159699 17 8 0 5.002049 0.036716 5.201297 18 1 0 3.480653 -0.092063 3.348035 19 8 0 2.217769 -0.492264 1.228648 20 1 0 -1.012500 0.587316 -0.213017 21 1 0 0.738338 0.882295 -0.454772 22 1 0 0.127879 -0.784889 -0.360274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433261 0.000000 3 C 2.331555 1.327277 0.000000 4 C 3.673479 2.349902 1.501439 0.000000 5 C 4.767320 3.575533 2.462215 1.389404 0.000000 6 C 6.005179 4.708040 3.738323 2.387917 1.380919 7 C 6.395662 4.989769 4.305620 2.806560 2.427667 8 C 5.631762 4.201942 3.838967 2.434885 2.792020 9 C 4.260159 2.836884 2.568646 1.391280 2.383936 10 N 3.915841 2.659626 3.033145 2.503210 3.754698 11 O 3.852275 2.841742 3.226502 3.007788 4.271172 12 O 4.315014 3.178805 3.823486 3.356643 4.551569 13 H 6.252898 4.849551 4.704843 3.404534 3.873038 14 H 7.464618 6.051769 5.384647 3.886525 3.395133 15 N 7.212059 6.004325 4.917697 3.734511 2.458599 16 O 8.266880 6.993812 5.985452 4.685474 3.534186 17 O 7.227012 6.178930 4.977098 4.085321 2.696751 18 H 4.848735 3.891226 2.632925 2.142610 1.081319 19 O 2.645914 2.241978 1.198662 2.373644 2.808645 20 H 1.084763 2.015188 3.206358 4.363784 5.569577 21 H 1.087931 2.073166 2.628915 4.021478 4.896965 22 H 1.087957 2.071318 2.614683 4.007748 5.045553 6 7 8 9 10 6 C 0.000000 7 C 1.383955 0.000000 8 C 2.378916 1.385489 0.000000 9 C 2.714473 2.385895 1.383723 0.000000 10 N 4.187212 3.703575 2.421496 1.476162 0.000000 11 O 4.821956 4.442706 3.243272 2.285361 1.208257 12 O 4.874369 4.240298 2.918347 2.290630 1.207129 13 H 3.371904 2.154214 1.081319 2.138216 2.591906 14 H 2.137499 1.080427 2.159674 3.379867 4.578957 15 N 1.477900 2.461121 3.727758 4.192358 5.664487 16 O 2.299041 2.696565 4.080684 4.866443 6.296526 17 O 2.299174 3.536449 4.676776 4.866622 6.324239 18 H 2.149895 3.405927 3.873311 3.369109 4.638600 19 O 4.184416 5.029310 4.801491 3.633697 4.192606 20 H 6.713939 6.929216 6.007471 4.669064 4.013848 21 H 6.186367 6.740426 6.138677 4.815259 4.705515 22 H 6.320155 6.768555 6.038158 4.659194 4.312971 11 12 13 14 15 11 O 0.000000 12 O 2.158933 0.000000 13 H 3.396441 2.795997 0.000000 14 H 5.315772 4.999756 2.514738 0.000000 15 N 6.264467 6.328441 4.612020 2.652718 0.000000 16 O 6.940281 6.871698 4.760149 2.375239 1.211300 17 O 6.845396 7.046572 5.644125 3.851870 1.209658 18 H 5.047959 5.446976 4.954351 4.282094 2.674057 19 O 4.237440 5.019073 5.741508 6.080824 5.102850 20 H 3.950788 4.159803 6.473715 7.968791 7.997210 21 H 4.799691 5.041632 6.848041 7.803830 7.258954 22 H 3.957001 4.910495 6.678791 7.843620 7.486980 16 17 18 19 20 16 O 0.000000 17 O 2.152894 0.000000 18 H 3.874039 2.401211 0.000000 19 O 6.264074 4.879957 2.499367 0.000000 20 H 8.992012 8.111274 5.773307 3.698450 0.000000 21 H 8.360985 7.133397 4.788632 2.629074 1.791897 22 H 8.567492 7.440675 5.047043 2.641579 1.790278 21 22 21 H 0.000000 22 H 1.777946 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 -3.629547 -1.777108 -0.384556 2 8 0 -2.529967 -0.857821 -0.376061 3 6 0 -1.381593 -1.354262 0.067164 4 6 0 -0.280252 -0.333854 0.055546 5 6 0 1.021541 -0.819028 0.035920 6 6 0 2.070787 0.076863 -0.022394 7 6 0 1.884882 1.447401 -0.071349 8 6 0 0.589436 1.938111 -0.046815 9 6 0 -0.464743 1.044848 0.027188 10 7 0 -1.806890 1.647892 0.145638 11 8 0 -2.370549 1.498820 1.203915 12 8 0 -2.208712 2.275634 -0.803910 13 1 0 0.392443 3.000851 -0.078890 14 1 0 2.741404 2.103972 -0.122415 15 7 0 3.451176 -0.450737 -0.041195 16 8 0 4.351504 0.357997 -0.092245 17 8 0 3.586133 -1.652130 0.000212 18 1 0 1.197157 -1.885616 0.064195 19 8 0 -1.204522 -2.493761 0.394241 20 1 0 -4.478032 -1.210269 -0.752631 21 1 0 -3.404924 -2.616369 -1.039367 22 1 0 -3.812207 -2.140387 0.624560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9337021 0.3586857 0.2710214 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.7607840645 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.08D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 7.67D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 0.000478 -0.000006 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.051471663 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -0.000599122 -0.000061009 0.000443947 2 8 0.000450596 -0.000049898 -0.000227715 3 6 0.000243165 0.001178193 0.001143083 4 6 -0.000622094 -0.000793564 0.000094133 5 6 -0.001043824 0.000080439 0.000773026 6 6 -0.000634743 0.000270347 -0.000372910 7 6 0.000075674 -0.000080579 -0.000753019 8 6 0.001299513 0.000510943 -0.000742600 9 6 0.001118776 -0.000126167 0.000736279 10 7 0.001446101 -0.001222126 -0.001313893 11 8 0.000136781 -0.000175142 -0.000439085 12 8 -0.001060202 0.001308526 0.000793881 13 1 -0.000330517 -0.000079862 0.000058994 14 1 -0.000150974 -0.000072737 0.000197949 15 7 -0.000068294 -0.000619933 -0.000180087 16 8 -0.000043141 0.000243816 0.000420696 17 8 0.000240754 0.000261637 -0.000228788 18 1 0.000154409 0.000031647 -0.000087230 19 8 -0.000808121 -0.000569734 0.000127434 20 1 -0.000226102 0.000058351 -0.000140836 21 1 0.000333175 0.000251841 -0.000085034 22 1 0.000088190 -0.000344990 -0.000218225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446101 RMS 0.000594124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255287 RMS 0.000490589 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 6 8 7 10 9 11 12 13 DE= -1.96D-04 DEPred=-1.33D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 5.0454D-01 5.5827D-01 Trust test= 1.47D+00 RLast= 1.86D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00262 0.00598 0.01160 0.01573 0.02135 Eigenvalues --- 0.02139 0.02251 0.02681 0.02771 0.02790 Eigenvalues --- 0.02817 0.02848 0.02854 0.03033 0.06639 Eigenvalues --- 0.10381 0.10808 0.11466 0.12368 0.15648 Eigenvalues --- 0.15998 0.16002 0.16025 0.16057 0.16193 Eigenvalues --- 0.22299 0.23194 0.24465 0.24699 0.24810 Eigenvalues --- 0.24962 0.24999 0.25003 0.25132 0.25555 Eigenvalues --- 0.26981 0.31402 0.31967 0.32253 0.32802 Eigenvalues --- 0.33331 0.33645 0.33942 0.34572 0.35896 Eigenvalues --- 0.42542 0.45323 0.48522 0.50838 0.51378 Eigenvalues --- 0.55881 0.56358 0.56719 0.59716 0.92300 Eigenvalues --- 0.94503 0.94662 0.95590 0.97595 1.09360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.98142781D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65324 -0.41954 -0.23370 Iteration 1 RMS(Cart)= 0.06193305 RMS(Int)= 0.00313584 Iteration 2 RMS(Cart)= 0.00359590 RMS(Int)= 0.00003258 Iteration 3 RMS(Cart)= 0.00001579 RMS(Int)= 0.00003194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70847 0.00005 0.00075 0.00042 0.00117 2.70964 R2 2.04991 0.00025 -0.00022 0.00000 -0.00023 2.04968 R3 2.05589 0.00042 -0.00097 0.00060 -0.00037 2.05552 R4 2.05594 0.00042 -0.00103 0.00067 -0.00035 2.05559 R5 2.50819 -0.00004 0.00038 0.00042 0.00081 2.50900 R6 2.83731 -0.00103 -0.00063 0.00040 -0.00023 2.83707 R7 2.26514 -0.00054 -0.00065 -0.00088 -0.00153 2.26361 R8 2.62559 -0.00071 -0.00077 -0.00058 -0.00133 2.62426 R9 2.62914 -0.00226 0.00079 -0.00071 0.00011 2.62925 R10 2.60956 -0.00060 0.00153 0.00005 0.00157 2.61113 R11 2.04340 0.00017 -0.00028 0.00019 -0.00009 2.04330 R12 2.61530 -0.00064 0.00070 -0.00047 0.00021 2.61551 R13 2.79283 0.00011 -0.00044 -0.00022 -0.00067 2.79216 R14 2.61819 -0.00073 0.00189 -0.00015 0.00172 2.61992 R15 2.04171 0.00017 -0.00067 0.00011 -0.00056 2.04115 R16 2.61486 -0.00091 0.00076 -0.00070 0.00007 2.61492 R17 2.04340 0.00031 -0.00115 0.00045 -0.00070 2.04269 R18 2.78954 -0.00014 -0.00007 -0.00009 -0.00016 2.78938 R19 2.28327 0.00029 0.00161 0.00063 0.00224 2.28552 R20 2.28114 0.00176 -0.00205 0.00064 -0.00140 2.27974 R21 2.28903 0.00044 -0.00058 0.00003 -0.00054 2.28848 R22 2.28592 0.00031 0.00003 0.00015 0.00018 2.28610 A1 1.84101 0.00019 0.00062 0.00007 0.00070 1.84170 A2 1.91767 -0.00022 -0.00014 -0.00123 -0.00137 1.91630 A3 1.91503 0.00012 0.00010 0.00090 0.00100 1.91603 A4 1.93947 0.00001 0.00041 0.00048 0.00089 1.94036 A5 1.93680 -0.00005 -0.00023 0.00031 0.00008 1.93688 A6 1.91277 -0.00005 -0.00072 -0.00051 -0.00123 1.91154 A7 2.01071 0.00054 -0.00155 -0.00002 -0.00157 2.00914 A8 1.95829 -0.00007 -0.00657 0.00189 -0.00469 1.95360 A9 2.18279 -0.00022 0.00756 -0.00163 0.00591 2.18870 A10 2.14103 0.00033 -0.00129 0.00029 -0.00102 2.14001 A11 2.03763 0.00115 0.00001 0.00049 0.00031 2.03794 A12 2.18507 -0.00118 -0.00158 -0.00002 -0.00178 2.18328 A13 2.06008 0.00003 0.00226 -0.00031 0.00186 2.06194 A14 2.07825 0.00000 -0.00159 0.00002 -0.00155 2.07670 A15 2.09006 0.00002 0.00100 0.00067 0.00165 2.09171 A16 2.11487 -0.00003 0.00061 -0.00069 -0.00010 2.11477 A17 2.14350 -0.00016 0.00056 0.00022 0.00076 2.14426 A18 2.06988 0.00011 -0.00068 -0.00019 -0.00087 2.06901 A19 2.06980 0.00005 0.00014 -0.00002 0.00012 2.06992 A20 2.06657 -0.00024 0.00022 -0.00039 -0.00021 2.06636 A21 2.09092 0.00031 -0.00149 0.00059 -0.00088 2.09004 A22 2.12568 -0.00006 0.00128 -0.00020 0.00110 2.12678 A23 2.07674 0.00001 -0.00050 0.00003 -0.00048 2.07627 A24 2.11520 0.00014 -0.00052 0.00037 -0.00015 2.11505 A25 2.09123 -0.00016 0.00102 -0.00041 0.00062 2.09185 A26 2.14097 0.00035 -0.00082 0.00051 -0.00028 2.14069 A27 2.12205 -0.00156 -0.00208 -0.00243 -0.00453 2.11753 A28 2.01889 0.00121 0.00301 0.00192 0.00490 2.02379 A29 2.03089 0.00004 0.00048 0.00130 0.00177 2.03266 A30 2.03978 -0.00030 -0.00025 -0.00044 -0.00070 2.03908 A31 2.21161 0.00025 -0.00001 -0.00083 -0.00085 2.21075 A32 2.04476 -0.00010 -0.00002 -0.00040 -0.00043 2.04434 A33 2.04690 0.00004 -0.00013 -0.00043 -0.00057 2.04634 A34 2.19151 0.00006 0.00015 0.00085 0.00100 2.19251 D1 3.12463 0.00001 -0.01475 -0.00669 -0.02144 3.10319 D2 -1.06676 0.00002 -0.01397 -0.00673 -0.02070 -1.08746 D3 1.03737 -0.00010 -0.01488 -0.00757 -0.02246 1.01491 D4 -3.13517 0.00055 0.00026 0.02278 0.02302 -3.11216 D5 0.05527 -0.00023 0.00794 0.01041 0.01837 0.07365 D6 -2.75728 -0.00008 0.06077 0.05716 0.11795 -2.63933 D7 0.35291 -0.00009 0.07901 0.06335 0.14232 0.49523 D8 0.33681 0.00066 0.05351 0.06913 0.12268 0.45949 D9 -2.83619 0.00065 0.07175 0.07532 0.14705 -2.68914 D10 3.10266 -0.00005 0.01423 0.00298 0.01726 3.11992 D11 -0.03666 0.00001 0.01080 0.00390 0.01474 -0.02192 D12 -0.00986 -0.00001 -0.00253 -0.00275 -0.00528 -0.01514 D13 3.13401 0.00005 -0.00595 -0.00183 -0.00780 3.12620 D14 -3.08619 -0.00004 -0.02089 -0.00771 -0.02859 -3.11478 D15 0.11186 -0.00010 -0.02326 -0.00768 -0.03092 0.08094 D16 0.02363 -0.00003 -0.00251 -0.00144 -0.00394 0.01969 D17 -3.06150 -0.00010 -0.00488 -0.00140 -0.00627 -3.06778 D18 -0.00755 0.00007 0.00622 0.00574 0.01196 0.00441 D19 3.14038 0.00006 0.00354 0.00458 0.00812 -3.13469 D20 3.13174 0.00001 0.00970 0.00481 0.01452 -3.13693 D21 -0.00352 0.00000 0.00702 0.00365 0.01068 0.00716 D22 0.01184 -0.00008 -0.00470 -0.00432 -0.00903 0.00281 D23 -3.13481 -0.00007 -0.00349 -0.00407 -0.00758 3.14080 D24 -3.13609 -0.00007 -0.00202 -0.00316 -0.00518 -3.14127 D25 0.00044 -0.00006 -0.00082 -0.00292 -0.00374 -0.00329 D26 -3.14127 -0.00022 -0.00100 0.00242 0.00142 -3.13985 D27 -0.00392 0.00028 -0.00295 0.00627 0.00333 -0.00059 D28 0.00639 -0.00023 -0.00356 0.00131 -0.00226 0.00413 D29 -3.13945 0.00027 -0.00552 0.00517 -0.00035 -3.13980 D30 0.00154 0.00002 -0.00042 0.00001 -0.00043 0.00111 D31 3.13719 -0.00001 0.00022 -0.00075 -0.00053 3.13666 D32 -3.13489 0.00002 -0.00164 -0.00025 -0.00190 -3.13679 D33 0.00076 -0.00002 -0.00100 -0.00100 -0.00201 -0.00124 D34 -0.01950 0.00003 0.00405 0.00283 0.00687 -0.01262 D35 3.06874 0.00001 0.00613 0.00267 0.00882 3.07755 D36 3.12796 0.00006 0.00342 0.00357 0.00698 3.13494 D37 -0.06700 0.00004 0.00551 0.00341 0.00892 -0.05807 D38 1.15139 -0.00036 -0.00949 -0.04459 -0.05407 1.09732 D39 -2.03289 -0.00054 -0.00487 -0.04390 -0.04877 -2.08165 D40 -1.93747 -0.00041 -0.01159 -0.04453 -0.05612 -1.99359 D41 1.16144 -0.00058 -0.00697 -0.04384 -0.05082 1.11062 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.317082 0.001800 NO RMS Displacement 0.062428 0.001200 NO Predicted change in Energy=-1.538393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011193 0.271185 -0.003006 2 8 0 0.158369 0.349974 1.421123 3 6 0 1.269575 -0.193268 1.903728 4 6 0 1.331281 -0.107189 3.401303 5 6 0 2.595574 -0.048181 3.972767 6 6 0 2.705378 0.058113 5.346041 7 6 0 1.606230 0.103839 6.185937 8 6 0 0.341804 0.036532 5.621310 9 6 0 0.226812 -0.074584 4.246823 10 7 0 -1.145053 -0.225746 3.723437 11 8 0 -1.405592 -1.279889 3.190845 12 8 0 -1.901791 0.696057 3.905077 13 1 0 -0.547474 0.063810 6.235221 14 1 0 1.750294 0.186669 7.253209 15 7 0 4.055081 0.129098 5.943043 16 8 0 4.121548 0.219972 7.148811 17 8 0 4.998169 0.088992 5.186424 18 1 0 3.473309 -0.085950 3.342450 19 8 0 2.155822 -0.660057 1.246823 20 1 0 -0.952535 0.718855 -0.220421 21 1 0 0.816849 0.818366 -0.487440 22 1 0 0.037281 -0.769419 -0.318769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433880 0.000000 3 C 2.331282 1.327704 0.000000 4 C 3.670847 2.346451 1.501315 0.000000 5 C 4.752661 3.550969 2.461756 1.388701 0.000000 6 C 5.993024 4.688008 3.738213 2.386938 1.381752 7 C 6.393369 4.986014 4.305685 2.806122 2.428999 8 C 5.638909 4.215858 3.838487 2.434780 2.793627 9 C 4.269320 2.858236 2.567398 1.391337 2.384709 10 N 3.933221 2.707584 3.023710 2.500011 3.753130 11 O 3.822799 2.869555 3.161318 2.984961 4.258854 12 O 4.371858 3.245621 3.854070 3.369236 4.559031 13 H 6.266625 4.873976 4.704209 3.404417 3.874273 14 H 7.462189 6.047654 5.384458 3.885756 3.395726 15 N 7.192267 5.973349 4.917217 3.733009 2.458368 16 O 8.249007 6.966354 5.984597 4.683635 3.533802 17 O 7.199535 6.137529 4.975759 4.083039 2.695226 18 H 4.827615 3.856210 2.633986 2.142941 1.081270 19 O 2.651172 2.245075 1.197852 2.372196 2.828170 20 H 1.084642 2.016147 3.206517 4.360625 5.546192 21 H 1.087733 2.072582 2.635536 4.030336 4.879366 22 H 1.087769 2.072421 2.605762 3.993986 5.048003 6 7 8 9 10 6 C 0.000000 7 C 1.384068 0.000000 8 C 2.379647 1.386401 0.000000 9 C 2.714623 2.386377 1.383758 0.000000 10 N 4.187987 3.707032 2.425171 1.476075 0.000000 11 O 4.830652 4.467253 3.270094 2.287486 1.209443 12 O 4.869225 4.226021 2.900715 2.289460 1.206386 13 H 3.372198 2.154640 1.080947 2.138317 2.598076 14 H 2.136820 1.080131 2.160898 3.380475 4.583929 15 N 1.477548 2.460997 3.728338 4.192170 5.665152 16 O 2.298198 2.695818 4.080854 4.865929 6.298328 17 O 2.298548 3.536170 4.676924 4.865743 6.322860 18 H 2.150546 3.406967 3.874858 3.370127 4.636158 19 O 4.197782 5.027966 4.786652 3.614395 4.149460 20 H 6.693460 6.925817 6.022184 4.687928 4.059969 21 H 6.178513 6.757783 6.176872 4.853735 4.761377 22 H 6.316140 6.747991 6.002235 4.622050 4.246519 11 12 13 14 15 11 O 0.000000 12 O 2.158866 0.000000 13 H 3.436585 2.768299 0.000000 14 H 5.349132 4.980681 2.516174 0.000000 15 N 6.275252 6.321318 4.612282 2.651771 0.000000 16 O 6.961635 6.857775 4.760126 2.373785 1.211013 17 O 6.845753 7.044134 5.644003 3.850952 1.209751 18 H 5.025152 5.460749 4.955527 4.282188 2.673534 19 O 4.104520 5.036822 5.719782 6.079315 5.126834 20 H 3.979569 4.233360 6.501420 7.965152 7.963185 21 H 4.782436 5.167220 6.901079 7.822276 7.232727 22 H 3.828819 4.873243 6.632570 7.821980 7.494020 16 17 18 19 20 16 O 0.000000 17 O 2.153273 0.000000 18 H 3.873265 2.399175 0.000000 19 O 6.282674 4.915330 2.541068 0.000000 20 H 8.961070 8.064836 5.738454 3.703523 0.000000 21 H 8.342148 7.085771 4.747907 2.643151 1.792183 22 H 8.568832 7.460190 5.067341 2.636523 1.790074 21 22 21 H 0.000000 22 H 1.776861 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 -3.610816 -1.787986 -0.455451 2 8 0 -2.496201 -0.886382 -0.482969 3 6 0 -1.388626 -1.341917 0.090236 4 6 0 -0.282077 -0.327823 0.056937 5 6 0 1.016410 -0.819616 0.033255 6 6 0 2.069570 0.073029 -0.023972 7 6 0 1.890198 1.445097 -0.053959 8 6 0 0.596181 1.941676 -0.021748 9 6 0 -0.461658 1.051774 0.040192 10 7 0 -1.805064 1.652250 0.156319 11 8 0 -2.400920 1.444467 1.188081 12 8 0 -2.179754 2.331193 -0.767809 13 1 0 0.404284 3.005320 -0.038576 14 1 0 2.750126 2.097226 -0.097937 15 7 0 3.446791 -0.461080 -0.057692 16 8 0 4.350285 0.343863 -0.105852 17 8 0 3.575201 -1.663729 -0.032340 18 1 0 1.188201 -1.886820 0.059856 19 8 0 -1.243902 -2.440699 0.544748 20 1 0 -4.429784 -1.251388 -0.922143 21 1 0 -3.367177 -2.691945 -1.009222 22 1 0 -3.850505 -2.045695 0.573810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9293576 0.3589983 0.2717658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.5879767202 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.13D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.06D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001199 0.001215 0.000939 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) = -869.051660448 A.U. after 15 cycles NFock= 15 Conv=0.94D-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 -0.000277754 0.000028949 0.000606529 2 8 0.000121431 -0.000842565 -0.000491455 3 6 -0.001065385 0.001137585 0.002497653 4 6 -0.000613374 -0.001816370 0.000352438 5 6 -0.001159743 0.000113732 0.001429523 6 6 -0.000887028 0.000066825 -0.000732336 7 6 -0.000198259 0.000026948 -0.001539743 8 6 0.001918248 0.000676660 -0.000723305 9 6 0.001534650 0.000458826 0.000660902 10 7 0.002410509 -0.002319989 -0.002151523 11 8 0.000575377 0.000557409 -0.000479228 12 8 -0.001877007 0.001833462 0.001166359 13 1 -0.000549373 0.000056715 0.000120392 14 1 -0.000229848 -0.000047818 0.000381688 15 7 -0.000268724 -0.000576148 -0.000436475 16 8 0.000268035 0.000184147 0.000714764 17 8 0.000399778 0.000225092 -0.000031772 18 1 0.000207650 0.000096481 0.000035346 19 8 -0.000359066 0.000017644 -0.000940991 20 1 -0.000140752 0.000287906 -0.000189453 21 1 0.000322872 0.000391357 -0.000221359 22 1 -0.000132237 -0.000556847 -0.000027954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497653 RMS 0.000932621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003654398 RMS 0.000847323 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 8 10 11 12 13 14 DE= -1.89D-04 DEPred=-1.54D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8849D-01 Trust test= 1.23D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00222 0.00598 0.01298 0.01618 0.02139 Eigenvalues --- 0.02153 0.02250 0.02759 0.02773 0.02798 Eigenvalues --- 0.02823 0.02849 0.02856 0.03003 0.06570 Eigenvalues --- 0.10429 0.10804 0.11476 0.12005 0.15646 Eigenvalues --- 0.15984 0.15998 0.16052 0.16105 0.16198 Eigenvalues --- 0.22266 0.23212 0.24463 0.24660 0.24716 Eigenvalues --- 0.24973 0.25001 0.25003 0.25129 0.25472 Eigenvalues --- 0.26980 0.31374 0.31967 0.32267 0.32700 Eigenvalues --- 0.33330 0.33601 0.33863 0.34609 0.35932 Eigenvalues --- 0.42755 0.45910 0.48635 0.51019 0.51626 Eigenvalues --- 0.56054 0.56461 0.57024 0.59207 0.92820 Eigenvalues --- 0.94494 0.94617 0.96368 0.97438 1.18739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-7.26318842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37349 -0.81250 0.46466 -0.02564 Iteration 1 RMS(Cart)= 0.03021754 RMS(Int)= 0.00063923 Iteration 2 RMS(Cart)= 0.00069909 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70964 -0.00014 -0.00001 0.00028 0.00027 2.70991 R2 2.04968 0.00027 -0.00018 0.00009 -0.00009 2.04959 R3 2.05552 0.00054 0.00010 0.00003 0.00013 2.05565 R4 2.05559 0.00055 0.00015 -0.00012 0.00003 2.05561 R5 2.50900 -0.00012 0.00035 -0.00138 -0.00103 2.50796 R6 2.83707 -0.00118 0.00047 0.00010 0.00057 2.83765 R7 2.26361 0.00025 -0.00004 -0.00010 -0.00014 2.26348 R8 2.62426 -0.00053 0.00012 -0.00059 -0.00047 2.62379 R9 2.62925 -0.00365 0.00025 -0.00235 -0.00211 2.62713 R10 2.61113 -0.00086 -0.00007 0.00014 0.00007 2.61120 R11 2.04330 0.00014 0.00009 -0.00010 -0.00001 2.04329 R12 2.61551 -0.00071 -0.00003 -0.00007 -0.00009 2.61542 R13 2.79216 0.00045 -0.00018 0.00085 0.00067 2.79283 R14 2.61992 -0.00125 -0.00009 0.00006 -0.00003 2.61989 R15 2.04115 0.00034 0.00001 -0.00010 -0.00008 2.04107 R16 2.61492 -0.00127 -0.00010 -0.00042 -0.00052 2.61441 R17 2.04269 0.00052 0.00018 -0.00015 0.00003 2.04273 R18 2.78938 -0.00051 -0.00003 -0.00019 -0.00022 2.78916 R19 2.28552 -0.00040 -0.00017 0.00041 0.00025 2.28576 R20 2.27974 0.00275 0.00035 0.00118 0.00153 2.28127 R21 2.28848 0.00075 0.00002 0.00005 0.00007 2.28856 R22 2.28610 0.00032 -0.00002 0.00009 0.00007 2.28616 A1 1.84170 0.00017 -0.00060 0.00088 0.00027 1.84198 A2 1.91630 -0.00003 -0.00011 0.00083 0.00071 1.91701 A3 1.91603 -0.00015 0.00039 -0.00109 -0.00070 1.91533 A4 1.94036 -0.00020 0.00014 -0.00131 -0.00117 1.93919 A5 1.93688 0.00002 0.00023 0.00022 0.00045 1.93732 A6 1.91154 0.00018 -0.00005 0.00048 0.00043 1.91197 A7 2.00914 0.00042 0.00048 -0.00081 -0.00033 2.00881 A8 1.95360 -0.00022 0.00098 -0.00256 -0.00158 1.95202 A9 2.18870 -0.00097 -0.00020 0.00249 0.00229 2.19099 A10 2.14001 0.00122 -0.00055 -0.00016 -0.00071 2.13930 A11 2.03794 0.00299 -0.00057 0.00201 0.00150 2.03944 A12 2.18328 -0.00309 0.00073 -0.00258 -0.00178 2.18150 A13 2.06194 0.00009 -0.00033 0.00055 0.00025 2.06219 A14 2.07670 -0.00022 0.00007 -0.00038 -0.00032 2.07639 A15 2.09171 0.00027 0.00019 0.00084 0.00103 2.09274 A16 2.11477 -0.00005 -0.00026 -0.00046 -0.00071 2.11406 A17 2.14426 -0.00030 0.00013 -0.00005 0.00009 2.14434 A18 2.06901 0.00028 -0.00010 0.00002 -0.00008 2.06893 A19 2.06992 0.00002 -0.00003 0.00002 -0.00001 2.06991 A20 2.06636 -0.00010 -0.00010 -0.00034 -0.00043 2.06593 A21 2.09004 0.00034 0.00031 0.00019 0.00050 2.09053 A22 2.12678 -0.00024 -0.00021 0.00015 -0.00006 2.12671 A23 2.07627 -0.00023 0.00000 -0.00012 -0.00012 2.07615 A24 2.11505 0.00033 0.00023 0.00110 0.00133 2.11638 A25 2.09185 -0.00010 -0.00023 -0.00099 -0.00122 2.09063 A26 2.14069 0.00076 0.00021 0.00032 0.00051 2.14121 A27 2.11753 -0.00295 -0.00006 -0.00390 -0.00395 2.11358 A28 2.02379 0.00219 -0.00018 0.00364 0.00347 2.02727 A29 2.03266 -0.00033 0.00036 0.00196 0.00232 2.03498 A30 2.03908 0.00004 -0.00007 -0.00120 -0.00127 2.03781 A31 2.21075 0.00029 -0.00024 -0.00086 -0.00110 2.20965 A32 2.04434 0.00015 -0.00030 0.00064 0.00034 2.04467 A33 2.04634 0.00020 -0.00026 0.00090 0.00064 2.04698 A34 2.19251 -0.00036 0.00057 -0.00154 -0.00097 2.19153 D1 3.10319 0.00022 0.00083 0.00003 0.00085 3.10404 D2 -1.08746 0.00007 0.00058 -0.00059 0.00000 -1.08746 D3 1.01491 0.00017 0.00070 -0.00016 0.00054 1.01545 D4 -3.11216 0.00045 0.00832 0.00031 0.00864 -3.10352 D5 0.07365 -0.00014 0.00263 0.00609 0.00870 0.08235 D6 -2.63933 -0.00037 0.01017 0.04102 0.05118 -2.58814 D7 0.49523 -0.00061 0.00994 0.03714 0.04710 0.54232 D8 0.45949 0.00014 0.01572 0.03551 0.05121 0.51070 D9 -2.68914 -0.00010 0.01549 0.03163 0.04713 -2.64202 D10 3.11992 -0.00012 -0.00048 -0.00389 -0.00441 3.11551 D11 -0.02192 -0.00012 0.00001 -0.00320 -0.00323 -0.02515 D12 -0.01514 0.00012 -0.00034 -0.00028 -0.00060 -0.01574 D13 3.12620 0.00013 0.00015 0.00041 0.00058 3.12678 D14 -3.11478 0.00014 -0.00030 0.00595 0.00563 -3.10915 D15 0.08094 0.00003 0.00007 0.00464 0.00469 0.08563 D16 0.01969 -0.00010 -0.00053 0.00203 0.00150 0.02119 D17 -3.06778 -0.00021 -0.00016 0.00072 0.00056 -3.06722 D18 0.00441 -0.00007 0.00095 -0.00026 0.00069 0.00510 D19 -3.13469 -0.00006 0.00086 0.00052 0.00138 -3.13331 D20 -3.13693 -0.00008 0.00046 -0.00095 -0.00051 -3.13744 D21 0.00716 -0.00007 0.00036 -0.00017 0.00018 0.00734 D22 0.00281 -0.00001 -0.00068 -0.00089 -0.00157 0.00125 D23 3.14080 -0.00002 -0.00080 -0.00064 -0.00144 3.13936 D24 -3.14127 -0.00001 -0.00058 -0.00167 -0.00226 3.13965 D25 -0.00329 -0.00002 -0.00071 -0.00143 -0.00213 -0.00543 D26 -3.13985 -0.00014 0.00080 0.00258 0.00337 -3.13648 D27 -0.00059 0.00022 0.00270 0.00343 0.00612 0.00553 D28 0.00413 -0.00014 0.00070 0.00333 0.00403 0.00816 D29 -3.13980 0.00023 0.00260 0.00418 0.00678 -3.13302 D30 0.00111 0.00002 -0.00020 0.00253 0.00233 0.00345 D31 3.13666 0.00004 -0.00016 0.00013 -0.00003 3.13663 D32 -3.13679 0.00002 -0.00008 0.00227 0.00220 -3.13458 D33 -0.00124 0.00005 -0.00003 -0.00012 -0.00016 -0.00140 D34 -0.01262 0.00003 0.00081 -0.00319 -0.00238 -0.01501 D35 3.07755 -0.00002 0.00047 -0.00216 -0.00170 3.07585 D36 3.13494 0.00001 0.00076 -0.00083 -0.00007 3.13486 D37 -0.05807 -0.00004 0.00042 0.00020 0.00061 -0.05747 D38 1.09732 -0.00078 -0.01603 -0.03436 -0.05040 1.04692 D39 -2.08165 -0.00078 -0.01497 -0.03679 -0.05176 -2.13341 D40 -1.99359 -0.00085 -0.01570 -0.03551 -0.05120 -2.04480 D41 1.11062 -0.00085 -0.01464 -0.03794 -0.05257 1.05805 Item Value Threshold Converged? Maximum Force 0.003654 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.123616 0.001800 NO RMS Displacement 0.030259 0.001200 NO Predicted change in Energy=-6.649056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019516 0.290791 -0.000725 2 8 0 0.177808 0.379572 1.421768 3 6 0 1.262519 -0.212678 1.905494 4 6 0 1.328494 -0.120815 3.402846 5 6 0 2.593203 -0.054471 3.971972 6 6 0 2.704217 0.062593 5.344307 7 6 0 1.605986 0.111341 6.185150 8 6 0 0.341310 0.037744 5.621901 9 6 0 0.225809 -0.085125 4.248733 10 7 0 -1.143979 -0.244836 3.722777 11 8 0 -1.386249 -1.281720 3.148979 12 8 0 -1.919471 0.653371 3.944493 13 1 0 -0.548407 0.066878 6.235120 14 1 0 1.750569 0.201367 7.251724 15 7 0 4.054714 0.143151 5.939172 16 8 0 4.122846 0.239760 7.144440 17 8 0 4.997353 0.107485 5.181716 18 1 0 3.470784 -0.093812 3.341547 19 8 0 2.126121 -0.724561 1.252162 20 1 0 -0.921157 0.784269 -0.219734 21 1 0 0.848832 0.790709 -0.496335 22 1 0 -0.008693 -0.753835 -0.302772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434024 0.000000 3 C 2.330709 1.327158 0.000000 4 C 3.669760 2.345024 1.501618 0.000000 5 C 4.746092 3.539218 2.462941 1.388450 0.000000 6 C 5.985738 4.676487 3.738945 2.386530 1.381786 7 C 6.388595 4.980105 4.305626 2.805729 2.429043 8 C 5.637509 4.217191 3.837059 2.433902 2.793168 9 C 4.271037 2.865305 2.565503 1.390220 2.383713 10 N 3.937649 2.726105 3.015756 2.496169 3.750315 11 O 3.790725 2.861717 3.115297 2.963440 4.244937 12 O 4.410881 3.292064 3.877192 3.382606 4.567934 13 H 6.265655 4.877860 4.701411 3.402905 3.873794 14 H 7.456712 6.041003 5.384404 3.885332 3.395918 15 N 7.182409 5.957620 4.918692 3.732948 2.458648 16 O 8.239739 6.952111 5.986045 4.683795 3.534252 17 O 7.188196 6.118762 4.978466 4.083751 2.696229 18 H 4.819746 3.841007 2.636819 2.143337 1.081264 19 O 2.653008 2.245841 1.197779 2.371953 2.839815 20 H 1.084597 2.016440 3.206078 4.359265 5.533950 21 H 1.087802 2.073265 2.635660 4.032936 4.870619 22 H 1.087783 2.072060 2.604854 3.990036 5.052960 6 7 8 9 10 6 C 0.000000 7 C 1.384018 0.000000 8 C 2.379286 1.386387 0.000000 9 C 2.713782 2.386043 1.383485 0.000000 10 N 4.187181 3.708430 2.427470 1.475960 0.000000 11 O 4.833069 4.484687 3.292535 2.289110 1.209573 12 O 4.866928 4.212266 2.881637 2.289141 1.207196 13 H 3.372407 2.155430 1.080964 2.137347 2.600719 14 H 2.137040 1.080087 2.160811 3.380078 4.585954 15 N 1.477902 2.461257 3.728423 4.191683 5.664746 16 O 2.298776 2.696537 4.081537 4.865960 6.299369 17 O 2.299331 3.536703 4.677324 4.865716 6.322072 18 H 2.150148 3.406705 3.874394 3.369410 4.632945 19 O 4.207073 5.030273 4.781347 3.605481 4.126455 20 H 6.680023 6.918224 6.022941 4.694525 4.080699 21 H 6.171362 6.758482 6.185253 4.865276 4.779598 22 H 6.317906 6.741576 5.987558 4.606338 4.213431 11 12 13 14 15 11 O 0.000000 12 O 2.159107 0.000000 13 H 3.470585 2.733270 0.000000 14 H 5.373238 4.960976 2.517312 0.000000 15 N 6.278496 6.319015 4.613255 2.652407 0.000000 16 O 6.973430 6.849841 4.762074 2.375011 1.211052 17 O 6.841950 7.047778 5.645066 3.851669 1.209786 18 H 5.003896 5.475096 4.955046 4.282026 2.672972 19 O 4.030519 5.051154 5.710459 6.082197 5.142029 20 H 3.979051 4.284221 6.505285 7.956166 7.943705 21 H 4.751722 5.234817 6.912937 7.822588 7.218918 22 H 3.753786 4.865240 6.611270 7.815230 7.501848 16 17 18 19 20 16 O 0.000000 17 O 2.152800 0.000000 18 H 3.872783 2.399407 0.000000 19 O 6.295694 4.937374 2.563492 0.000000 20 H 8.942567 8.041297 5.722140 3.705259 0.000000 21 H 8.330916 7.065217 4.731422 2.642869 1.791482 22 H 8.574253 7.475424 5.081678 2.641232 1.790322 21 22 21 H 0.000000 22 H 1.777198 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 -3.601010 -1.789382 -0.494317 2 8 0 -2.478632 -0.897387 -0.526513 3 6 0 -1.393427 -1.335326 0.099495 4 6 0 -0.282996 -0.325049 0.065727 5 6 0 1.014154 -0.819530 0.039569 6 6 0 2.068734 0.071099 -0.023488 7 6 0 1.891843 1.443377 -0.056170 8 6 0 0.598608 1.941857 -0.022540 9 6 0 -0.459941 1.053726 0.046218 10 7 0 -1.804078 1.651605 0.165779 11 8 0 -2.419938 1.401757 1.176401 12 8 0 -2.160253 2.372635 -0.734542 13 1 0 0.406771 3.005497 -0.041259 14 1 0 2.752525 2.094212 -0.103371 15 7 0 3.445122 -0.465833 -0.061616 16 8 0 4.350383 0.337093 -0.111225 17 8 0 3.571869 -1.668786 -0.041095 18 1 0 1.184869 -1.886863 0.067652 19 8 0 -1.266416 -2.416708 0.598651 20 1 0 -4.400871 -1.268601 -1.009449 21 1 0 -3.348726 -2.718539 -1.000610 22 1 0 -3.873784 -1.999576 0.537518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9280125 0.3591802 0.2720838 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1100.7089901250 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.14D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.22D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001424 0.000765 0.000517 Ang= -0.19 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) = -869.051814009 A.U. after 15 cycles NFock= 15 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 -0.000230220 0.000236041 0.000598634 2 8 -0.000278546 -0.000650342 -0.000854546 3 6 -0.000684799 0.000404751 0.003070376 4 6 0.000000389 -0.001591837 -0.000021555 5 6 -0.000937448 0.000113962 0.001247259 6 6 -0.000714343 -0.000077097 -0.000568167 7 6 -0.000217984 0.000066378 -0.001548239 8 6 0.001618155 0.000422054 -0.000487201 9 6 0.001030811 0.000560946 0.000405697 10 7 0.001762444 -0.001724456 -0.001504156 11 8 0.000815236 0.000734595 -0.000514787 12 8 -0.001502934 0.001245284 0.000942834 13 1 -0.000466435 0.000105792 0.000165197 14 1 -0.000194672 -0.000006107 0.000396018 15 7 -0.000051542 -0.000181620 -0.000261894 16 8 0.000015039 0.000032556 0.000660657 17 8 0.000196480 0.000042553 -0.000234005 18 1 0.000225376 0.000087481 0.000037590 19 8 -0.000412284 0.000250711 -0.001121680 20 1 -0.000231567 0.000145232 -0.000156919 21 1 0.000377459 0.000324118 -0.000185061 22 1 -0.000118613 -0.000540994 -0.000066052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070376 RMS 0.000801936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078391 RMS 0.000784571 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 12 13 14 15 DE= -1.54D-04 DEPred=-6.65D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.4270D+00 4.3204D-01 Trust test= 2.31D+00 RLast= 1.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00128 0.00595 0.01037 0.01648 0.02134 Eigenvalues --- 0.02161 0.02254 0.02544 0.02770 0.02792 Eigenvalues --- 0.02819 0.02847 0.02854 0.03074 0.06597 Eigenvalues --- 0.10370 0.10815 0.11351 0.11810 0.15640 Eigenvalues --- 0.15905 0.16003 0.16032 0.16062 0.16192 Eigenvalues --- 0.22261 0.23165 0.24366 0.24546 0.24720 Eigenvalues --- 0.24909 0.25000 0.25003 0.25133 0.26265 Eigenvalues --- 0.27036 0.31745 0.31967 0.32282 0.33000 Eigenvalues --- 0.33326 0.33690 0.34027 0.34432 0.36193 Eigenvalues --- 0.42590 0.46024 0.48440 0.50733 0.51746 Eigenvalues --- 0.55346 0.56243 0.56651 0.58946 0.73290 Eigenvalues --- 0.93931 0.94555 0.94964 0.96354 0.98001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.06918491D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.74635 0.00000 0.00036 0.00365 0.24964 Iteration 1 RMS(Cart)= 0.09563372 RMS(Int)= 0.01218377 Iteration 2 RMS(Cart)= 0.01712698 RMS(Int)= 0.00042023 Iteration 3 RMS(Cart)= 0.00045397 RMS(Int)= 0.00002436 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70991 -0.00017 -0.00071 0.00061 -0.00010 2.70982 R2 2.04959 0.00029 0.00038 0.00001 0.00039 2.04998 R3 2.05565 0.00052 0.00080 0.00064 0.00145 2.05710 R4 2.05561 0.00055 0.00084 0.00018 0.00102 2.05663 R5 2.50796 0.00038 -0.00035 -0.00216 -0.00251 2.50545 R6 2.83765 -0.00121 0.00005 0.00254 0.00259 2.84024 R7 2.26348 0.00021 0.00059 -0.00022 0.00038 2.26385 R8 2.62379 -0.00046 0.00067 -0.00173 -0.00106 2.62273 R9 2.62713 -0.00290 -0.00045 -0.00500 -0.00545 2.62169 R10 2.61120 -0.00073 -0.00133 0.00072 -0.00060 2.61060 R11 2.04329 0.00016 0.00019 0.00019 0.00038 2.04367 R12 2.61542 -0.00062 -0.00062 -0.00033 -0.00095 2.61446 R13 2.79283 0.00020 0.00037 0.00098 0.00135 2.79418 R14 2.61989 -0.00119 -0.00163 0.00006 -0.00157 2.61832 R15 2.04107 0.00036 0.00062 -0.00032 0.00030 2.04137 R16 2.61441 -0.00107 -0.00052 -0.00088 -0.00140 2.61300 R17 2.04273 0.00048 0.00090 -0.00044 0.00047 2.04319 R18 2.78916 -0.00064 0.00014 -0.00161 -0.00147 2.78769 R19 2.28576 -0.00055 -0.00133 0.00030 -0.00103 2.28473 R20 2.28127 0.00207 0.00120 0.00639 0.00759 2.28886 R21 2.28856 0.00067 0.00049 0.00019 0.00067 2.28923 R22 2.28616 0.00029 -0.00001 0.00032 0.00031 2.28648 A1 1.84198 0.00016 -0.00010 0.00209 0.00199 1.84397 A2 1.91701 -0.00008 -0.00005 0.00297 0.00292 1.91993 A3 1.91533 -0.00011 -0.00019 -0.00265 -0.00284 1.91249 A4 1.93919 -0.00006 -0.00016 -0.00197 -0.00214 1.93705 A5 1.93732 -0.00004 -0.00008 -0.00016 -0.00024 1.93708 A6 1.91197 0.00013 0.00054 -0.00019 0.00036 1.91233 A7 2.00881 0.00036 0.00106 -0.00065 0.00041 2.00922 A8 1.95202 -0.00007 0.00560 -0.00489 0.00071 1.95273 A9 2.19099 -0.00130 -0.00734 0.00876 0.00142 2.19241 A10 2.13930 0.00139 0.00184 -0.00408 -0.00223 2.13706 A11 2.03944 0.00299 0.00013 0.00430 0.00439 2.04384 A12 2.18150 -0.00308 0.00123 -0.00520 -0.00400 2.17750 A13 2.06219 0.00009 -0.00184 0.00073 -0.00113 2.06105 A14 2.07639 -0.00033 0.00145 -0.00205 -0.00058 2.07581 A15 2.09274 0.00034 -0.00128 0.00565 0.00436 2.09710 A16 2.11406 -0.00001 -0.00019 -0.00360 -0.00379 2.11026 A17 2.14434 -0.00014 -0.00062 0.00197 0.00136 2.14570 A18 2.06893 0.00019 0.00070 -0.00143 -0.00072 2.06820 A19 2.06991 -0.00005 -0.00010 -0.00055 -0.00065 2.06926 A20 2.06593 0.00001 -0.00003 -0.00196 -0.00199 2.06395 A21 2.09053 0.00025 0.00099 0.00230 0.00329 2.09382 A22 2.12671 -0.00027 -0.00097 -0.00035 -0.00132 2.12540 A23 2.07615 -0.00034 0.00048 -0.00079 -0.00032 2.07582 A24 2.11638 0.00030 -0.00004 0.00554 0.00550 2.12187 A25 2.09063 0.00004 -0.00045 -0.00481 -0.00526 2.08537 A26 2.14121 0.00072 0.00047 0.00205 0.00252 2.14372 A27 2.11358 -0.00271 0.00275 -0.01528 -0.01253 2.10105 A28 2.02727 0.00200 -0.00330 0.01318 0.00987 2.03713 A29 2.03498 -0.00069 -0.00124 0.00904 0.00780 2.04278 A30 2.03781 0.00035 0.00057 -0.00433 -0.00375 2.03406 A31 2.20965 0.00035 0.00044 -0.00469 -0.00424 2.20541 A32 2.04467 -0.00001 0.00017 -0.00101 -0.00085 2.04383 A33 2.04698 -0.00005 0.00015 -0.00007 0.00008 2.04706 A34 2.19153 0.00006 -0.00032 0.00108 0.00075 2.19228 D1 3.10404 0.00004 0.01188 -0.02419 -0.01232 3.09172 D2 -1.08746 0.00002 0.01161 -0.02377 -0.01216 -1.09963 D3 1.01545 0.00006 0.01213 -0.02380 -0.01168 1.00377 D4 -3.10352 0.00027 -0.00804 0.01654 0.00852 -3.09499 D5 0.08235 -0.00021 -0.01090 0.02186 0.01093 0.09327 D6 -2.58814 -0.00048 -0.07252 0.23011 0.15758 -2.43056 D7 0.54232 -0.00067 -0.08728 0.21224 0.12498 0.66731 D8 0.51070 -0.00010 -0.06996 0.22535 0.15537 0.66607 D9 -2.64202 -0.00028 -0.08472 0.20748 0.12277 -2.51925 D10 3.11551 -0.00004 -0.01107 -0.01581 -0.02701 3.08851 D11 -0.02515 -0.00008 -0.00864 -0.01423 -0.02296 -0.04810 D12 -0.01574 0.00015 0.00252 0.00084 0.00337 -0.01237 D13 3.12678 0.00011 0.00495 0.00242 0.00742 3.13421 D14 -3.10915 0.00003 0.01711 0.02182 0.03887 -3.07029 D15 0.08563 -0.00004 0.01916 0.02275 0.04182 0.12746 D16 0.02119 -0.00014 0.00225 0.00376 0.00600 0.02719 D17 -3.06722 -0.00021 0.00430 0.00469 0.00896 -3.05826 D18 0.00510 -0.00010 -0.00620 -0.00053 -0.00674 -0.00164 D19 -3.13331 -0.00011 -0.00396 0.00092 -0.00305 -3.13635 D20 -3.13744 -0.00005 -0.00867 -0.00213 -0.01082 3.13493 D21 0.00734 -0.00006 -0.00643 -0.00068 -0.00713 0.00022 D22 0.00125 0.00002 0.00491 -0.00420 0.00072 0.00197 D23 3.13936 0.00001 0.00392 -0.00525 -0.00133 3.13802 D24 3.13965 0.00003 0.00268 -0.00565 -0.00298 3.13668 D25 -0.00543 0.00002 0.00168 -0.00670 -0.00503 -0.01046 D26 -3.13648 0.00002 -0.00048 0.01883 0.01835 -3.11813 D27 0.00553 0.00006 -0.00079 0.02507 0.02427 0.02980 D28 0.00816 0.00001 0.00167 0.02021 0.02188 0.03004 D29 -3.13302 0.00005 0.00135 0.02645 0.02780 -3.10522 D30 0.00345 -0.00002 -0.00003 0.00845 0.00841 0.01186 D31 3.13663 0.00005 -0.00011 0.00059 0.00044 3.13707 D32 -3.13458 0.00000 0.00097 0.00951 0.01050 -3.12409 D33 -0.00140 0.00007 0.00090 0.00166 0.00253 0.00113 D34 -0.01501 0.00007 -0.00354 -0.00850 -0.01206 -0.02707 D35 3.07585 0.00000 -0.00531 -0.01018 -0.01555 3.06030 D36 3.13486 0.00000 -0.00347 -0.00082 -0.00431 3.13056 D37 -0.05747 -0.00007 -0.00524 -0.00250 -0.00780 -0.06526 D38 1.04692 -0.00098 0.03211 -0.28143 -0.24932 0.79760 D39 -2.13341 -0.00065 0.02741 -0.28134 -0.25393 -2.38735 D40 -2.04480 -0.00101 0.03392 -0.28030 -0.24638 -2.29117 D41 1.05805 -0.00069 0.02923 -0.28021 -0.25099 0.80706 Item Value Threshold Converged? Maximum Force 0.003078 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.393576 0.001800 NO RMS Displacement 0.104500 0.001200 NO Predicted change in Energy=-3.563995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060239 0.354444 0.001156 2 8 0 0.239903 0.449921 1.420621 3 6 0 1.231106 -0.280176 1.912856 4 6 0 1.313470 -0.176271 3.409985 5 6 0 2.580625 -0.084680 3.968709 6 6 0 2.698302 0.076363 5.335702 7 6 0 1.605717 0.153228 6.180962 8 6 0 0.339422 0.061687 5.626088 9 6 0 0.218791 -0.116050 4.260133 10 7 0 -1.145528 -0.313232 3.734856 11 8 0 -1.314420 -1.240780 2.977970 12 8 0 -1.997381 0.445100 4.142672 13 1 0 -0.551285 0.110959 6.237012 14 1 0 1.753474 0.276191 7.243968 15 7 0 4.052670 0.179613 5.919940 16 8 0 4.127203 0.295156 7.123520 17 8 0 4.990283 0.148343 5.155814 18 1 0 3.457492 -0.134639 3.337702 19 8 0 2.015464 -0.916527 1.268654 20 1 0 -0.809356 0.962154 -0.225310 21 1 0 0.943306 0.730896 -0.512124 22 1 0 -0.107374 -0.684523 -0.276151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433972 0.000000 3 C 2.329865 1.325828 0.000000 4 C 3.670472 2.345684 1.502989 0.000000 5 C 4.720874 3.501075 2.466972 1.387891 0.000000 6 C 5.957692 4.638010 3.741077 2.385366 1.381468 7 C 6.373303 4.961282 4.306378 2.805760 2.429220 8 C 5.639461 4.224522 3.834066 2.432387 2.791294 9 C 4.287819 2.895445 2.561529 1.387336 2.379952 10 N 3.979973 2.803125 2.994857 2.484144 3.740473 11 O 3.646348 2.774839 2.921803 2.868035 4.182046 12 O 4.625384 3.523496 3.990142 3.447415 4.611840 13 H 6.270499 4.892699 4.693424 3.398808 3.871994 14 H 7.438515 6.019340 5.385459 3.885582 3.397312 15 N 7.141574 5.903739 4.922332 3.732257 2.458469 16 O 8.201938 6.903485 5.989107 4.682913 3.533980 17 O 7.135707 6.050514 4.983153 4.083166 2.696288 18 H 4.786760 3.790750 2.647292 2.145643 1.081462 19 O 2.654209 2.245638 1.197980 2.371934 2.881263 20 H 1.084801 2.018022 3.206029 4.360937 5.493416 21 H 1.088568 2.075867 2.643033 4.042637 4.839818 22 H 1.088322 2.070410 2.597456 3.983053 5.060038 6 7 8 9 10 6 C 0.000000 7 C 1.383515 0.000000 8 C 2.376732 1.385556 0.000000 9 C 2.709584 2.384461 1.382742 0.000000 10 N 4.182048 3.710844 2.433598 1.475183 0.000000 11 O 4.836911 4.552978 3.382919 2.293403 1.209027 12 O 4.858882 4.149956 2.794312 2.289128 1.211212 13 H 3.372443 2.158144 1.081210 2.133682 2.606501 14 H 2.138717 1.080248 2.159419 3.378220 4.589716 15 N 1.478616 2.460977 3.726723 4.188198 5.660279 16 O 2.299113 2.695636 4.079717 4.862485 6.297211 17 O 2.300155 3.536416 4.675379 4.862024 6.315089 18 H 2.147766 3.405299 3.872675 3.367552 4.623572 19 O 4.241814 5.044109 4.770037 3.580188 4.054379 20 H 6.634240 6.894001 6.030704 4.726395 4.174031 21 H 6.140480 6.750547 6.204044 4.900682 4.846677 22 H 6.320100 6.732815 5.965977 4.583385 4.159783 11 12 13 14 15 11 O 0.000000 12 O 2.159898 0.000000 13 H 3.609838 2.566926 0.000000 14 H 5.469178 4.869855 2.520551 0.000000 15 N 6.283181 6.311283 4.615371 2.654935 0.000000 16 O 7.011130 6.813110 4.765299 2.376859 1.211408 17 O 6.813365 7.066963 5.646181 3.854045 1.209952 18 H 4.911629 5.544341 4.953444 4.281516 2.668510 19 O 3.756997 5.120247 5.685817 6.098819 5.194824 20 H 3.920333 4.556096 6.523246 7.926459 7.875009 21 H 4.600608 5.513297 6.940387 7.811536 7.165438 22 H 3.515066 4.937020 6.576560 7.806274 7.512938 16 17 18 19 20 16 O 0.000000 17 O 2.153678 0.000000 18 H 3.868547 2.394799 0.000000 19 O 6.340905 5.009342 2.640408 0.000000 20 H 8.878051 7.953275 5.666038 3.706882 0.000000 21 H 8.284330 6.988770 4.678828 2.652300 1.790968 22 H 8.581756 7.495733 5.105934 2.635657 1.790784 21 22 21 H 0.000000 22 H 1.778489 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 -3.561529 -1.808168 -0.623545 2 8 0 -2.422964 -0.936698 -0.645587 3 6 0 -1.414628 -1.308313 0.130933 4 6 0 -0.288875 -0.312917 0.101940 5 6 0 1.002675 -0.819843 0.067767 6 6 0 2.063809 0.059969 -0.023770 7 6 0 1.899999 1.432370 -0.085385 8 6 0 0.611789 1.941390 -0.051055 9 6 0 -0.451540 1.064121 0.057131 10 7 0 -1.793035 1.661827 0.196058 11 8 0 -2.496453 1.233959 1.081427 12 8 0 -2.063222 2.567379 -0.561576 13 1 0 0.422090 3.005052 -0.091715 14 1 0 2.764567 2.076490 -0.152964 15 7 0 3.435342 -0.490848 -0.066271 16 8 0 4.347850 0.304014 -0.121346 17 8 0 3.550188 -1.695226 -0.049922 18 1 0 1.168360 -1.887788 0.107808 19 8 0 -1.353379 -2.329884 0.753666 20 1 0 -4.302073 -1.338374 -1.262043 21 1 0 -3.286063 -2.790408 -1.003418 22 1 0 -3.929391 -1.901827 0.396431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9181553 0.3611799 0.2727368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.4126438697 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.10D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.81D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005213 0.003097 0.002881 Ang= -0.77 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) = -869.052360150 A.U. after 17 cycles NFock= 17 Conv=0.41D-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 0.000181152 -0.000395349 0.000245445 2 8 -0.000594528 0.001313456 -0.000961807 3 6 0.000718432 -0.002912315 0.002556110 4 6 0.001477258 0.000596849 -0.001114719 5 6 -0.000307216 -0.000109911 -0.000105339 6 6 -0.000199087 -0.000341182 0.000262419 7 6 -0.000122098 0.000173400 -0.001014538 8 6 0.000254962 -0.000543005 0.000157872 9 6 -0.000544000 0.000361605 -0.000457106 10 7 -0.001068992 0.001230853 0.001842128 11 8 0.000583817 0.000185963 -0.000518283 12 8 0.000215844 -0.001094209 -0.000853585 13 1 -0.000025260 0.000029264 0.000105069 14 1 0.000052785 0.000131712 0.000170650 15 7 -0.000026007 0.000766109 0.000153024 16 8 0.000151314 -0.000319625 -0.000117543 17 8 -0.000041965 -0.000330501 0.000100449 18 1 0.000089808 0.000012800 0.000052380 19 8 -0.000562347 0.001206013 -0.000765746 20 1 -0.000131968 0.000171029 0.000113851 21 1 0.000173096 0.000024155 0.000243321 22 1 -0.000275002 -0.000157112 -0.000094053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912315 RMS 0.000751058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671704 RMS 0.000487851 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 15 16 DE= -5.46D-04 DEPred=-3.56D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-01 DXNew= 1.4270D+00 1.7469D+00 Trust test= 1.53D+00 RLast= 5.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00067 0.00597 0.00990 0.01693 0.02153 Eigenvalues --- 0.02191 0.02269 0.02580 0.02772 0.02807 Eigenvalues --- 0.02838 0.02847 0.02871 0.03071 0.06847 Eigenvalues --- 0.10358 0.10813 0.11371 0.11921 0.15642 Eigenvalues --- 0.15935 0.16010 0.16026 0.16123 0.16198 Eigenvalues --- 0.22295 0.23140 0.24410 0.24715 0.24841 Eigenvalues --- 0.24994 0.25000 0.25111 0.25207 0.26813 Eigenvalues --- 0.27382 0.31494 0.31969 0.32239 0.32549 Eigenvalues --- 0.33324 0.33467 0.33779 0.34439 0.36025 Eigenvalues --- 0.42185 0.44720 0.48710 0.50501 0.51688 Eigenvalues --- 0.55876 0.56503 0.56670 0.59435 0.71544 Eigenvalues --- 0.94496 0.94697 0.94925 0.96759 0.98238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.49582079D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12116933 RMS(Int)= 0.03736705 Iteration 2 RMS(Cart)= 0.06680538 RMS(Int)= 0.00364064 Iteration 3 RMS(Cart)= 0.00406796 RMS(Int)= 0.00005508 Iteration 4 RMS(Cart)= 0.00001565 RMS(Int)= 0.00005365 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70982 -0.00046 0.00000 -0.00091 -0.00091 2.70891 R2 2.04998 0.00016 0.00000 0.00096 0.00096 2.05094 R3 2.05710 0.00004 0.00000 0.00101 0.00101 2.05811 R4 2.05663 0.00023 0.00000 0.00152 0.00152 2.05816 R5 2.50545 0.00112 0.00000 0.00238 0.00238 2.50783 R6 2.84024 -0.00124 0.00000 0.00042 0.00042 2.84065 R7 2.26385 -0.00059 0.00000 -0.00123 -0.00123 2.26262 R8 2.62273 -0.00029 0.00000 -0.00251 -0.00251 2.62022 R9 2.62169 0.00045 0.00000 -0.00191 -0.00190 2.61979 R10 2.61060 0.00005 0.00000 0.00100 0.00099 2.61159 R11 2.04367 0.00004 0.00000 0.00040 0.00040 2.04407 R12 2.61446 -0.00025 0.00000 -0.00157 -0.00159 2.61288 R13 2.79418 0.00013 0.00000 0.00224 0.00224 2.79642 R14 2.61832 -0.00030 0.00000 -0.00117 -0.00118 2.61714 R15 2.04137 0.00019 0.00000 0.00075 0.00075 2.04212 R16 2.61300 -0.00025 0.00000 -0.00155 -0.00154 2.61146 R17 2.04319 0.00009 0.00000 0.00008 0.00008 2.04327 R18 2.78769 0.00005 0.00000 -0.00170 -0.00170 2.78599 R19 2.28473 0.00010 0.00000 0.00042 0.00042 2.28515 R20 2.28886 -0.00113 0.00000 0.00508 0.00508 2.29394 R21 2.28923 -0.00013 0.00000 0.00024 0.00024 2.28947 R22 2.28648 -0.00010 0.00000 0.00047 0.00047 2.28695 A1 1.84397 -0.00022 0.00000 -0.00014 -0.00014 1.84383 A2 1.91993 -0.00042 0.00000 -0.00098 -0.00098 1.91895 A3 1.91249 0.00024 0.00000 -0.00043 -0.00043 1.91206 A4 1.93705 0.00019 0.00000 -0.00040 -0.00040 1.93665 A5 1.93708 -0.00001 0.00000 -0.00076 -0.00076 1.93632 A6 1.91233 0.00020 0.00000 0.00257 0.00257 1.91490 A7 2.00922 -0.00041 0.00000 -0.00355 -0.00355 2.00567 A8 1.95273 -0.00059 0.00000 -0.00445 -0.00457 1.94816 A9 2.19241 -0.00111 0.00000 -0.00180 -0.00192 2.19050 A10 2.13706 0.00167 0.00000 0.00508 0.00496 2.14203 A11 2.04384 0.00126 0.00000 0.00894 0.00887 2.05271 A12 2.17750 -0.00155 0.00000 -0.01177 -0.01181 2.16569 A13 2.06105 0.00029 0.00000 0.00223 0.00224 2.06329 A14 2.07581 -0.00032 0.00000 -0.00387 -0.00386 2.07195 A15 2.09710 0.00027 0.00000 0.00855 0.00855 2.10565 A16 2.11026 0.00006 0.00000 -0.00470 -0.00470 2.10556 A17 2.14570 -0.00002 0.00000 0.00188 0.00188 2.14758 A18 2.06820 0.00007 0.00000 -0.00093 -0.00093 2.06727 A19 2.06926 -0.00005 0.00000 -0.00095 -0.00095 2.06831 A20 2.06395 0.00043 0.00000 0.00078 0.00077 2.06472 A21 2.09382 -0.00023 0.00000 0.00071 0.00069 2.09452 A22 2.12540 -0.00020 0.00000 -0.00154 -0.00155 2.12385 A23 2.07582 -0.00026 0.00000 -0.00248 -0.00246 2.07337 A24 2.12187 0.00006 0.00000 0.00617 0.00616 2.12803 A25 2.08537 0.00020 0.00000 -0.00373 -0.00374 2.08163 A26 2.14372 -0.00012 0.00000 0.00139 0.00136 2.14508 A27 2.10105 -0.00051 0.00000 -0.01683 -0.01692 2.08413 A28 2.03713 0.00061 0.00000 0.01435 0.01423 2.05136 A29 2.04278 -0.00137 0.00000 0.00208 0.00207 2.04485 A30 2.03406 0.00167 0.00000 0.00610 0.00610 2.04017 A31 2.20541 -0.00027 0.00000 -0.00807 -0.00808 2.19734 A32 2.04383 0.00019 0.00000 0.00080 0.00080 2.04463 A33 2.04706 -0.00006 0.00000 -0.00032 -0.00032 2.04674 A34 2.19228 -0.00012 0.00000 -0.00045 -0.00046 2.19182 D1 3.09172 0.00025 0.00000 -0.00651 -0.00651 3.08521 D2 -1.09963 0.00013 0.00000 -0.00758 -0.00758 -1.10721 D3 1.00377 0.00027 0.00000 -0.00530 -0.00530 0.99847 D4 -3.09499 0.00002 0.00000 0.03239 0.03243 -3.06256 D5 0.09327 0.00066 0.00000 0.06031 0.06027 0.15354 D6 -2.43056 0.00030 0.00000 0.28860 0.28862 -2.14194 D7 0.66731 0.00047 0.00000 0.27226 0.27228 0.93959 D8 0.66607 -0.00040 0.00000 0.26151 0.26149 0.92756 D9 -2.51925 -0.00023 0.00000 0.24517 0.24515 -2.27410 D10 3.08851 0.00006 0.00000 -0.01902 -0.01918 3.06933 D11 -0.04810 0.00005 0.00000 -0.01659 -0.01669 -0.06479 D12 -0.01237 -0.00005 0.00000 -0.00342 -0.00344 -0.01582 D13 3.13421 -0.00006 0.00000 -0.00099 -0.00095 3.13325 D14 -3.07029 -0.00024 0.00000 0.02054 0.02050 -3.04979 D15 0.12746 0.00002 0.00000 0.04411 0.04390 0.17135 D16 0.02719 -0.00004 0.00000 0.00420 0.00422 0.03141 D17 -3.05826 0.00022 0.00000 0.02777 0.02762 -3.03064 D18 -0.00164 0.00000 0.00000 -0.00137 -0.00136 -0.00301 D19 -3.13635 -0.00003 0.00000 -0.00136 -0.00134 -3.13770 D20 3.13493 0.00001 0.00000 -0.00378 -0.00381 3.13111 D21 0.00022 -0.00002 0.00000 -0.00377 -0.00380 -0.00358 D22 0.00197 0.00014 0.00000 0.00552 0.00554 0.00751 D23 3.13802 0.00004 0.00000 -0.00370 -0.00371 3.13431 D24 3.13668 0.00016 0.00000 0.00551 0.00552 -3.14098 D25 -0.01046 0.00006 0.00000 -0.00371 -0.00373 -0.01419 D26 -3.11813 0.00032 0.00000 0.02304 0.02304 -3.09509 D27 0.02980 -0.00033 0.00000 0.01846 0.01846 0.04826 D28 0.03004 0.00030 0.00000 0.02304 0.02304 0.05309 D29 -3.10522 -0.00035 0.00000 0.01846 0.01846 -3.08675 D30 0.01186 -0.00022 0.00000 -0.00475 -0.00477 0.00709 D31 3.13707 -0.00010 0.00000 -0.00753 -0.00761 3.12947 D32 -3.12409 -0.00012 0.00000 0.00463 0.00464 -3.11944 D33 0.00113 0.00000 0.00000 0.00185 0.00180 0.00293 D34 -0.02707 0.00019 0.00000 0.00002 0.00003 -0.02704 D35 3.06030 -0.00009 0.00000 -0.02368 -0.02389 3.03641 D36 3.13056 0.00007 0.00000 0.00265 0.00269 3.13325 D37 -0.06526 -0.00021 0.00000 -0.02105 -0.02122 -0.08648 D38 0.79760 -0.00079 0.00000 -0.36593 -0.36592 0.43168 D39 -2.38735 -0.00012 0.00000 -0.36370 -0.36369 -2.75104 D40 -2.29117 -0.00053 0.00000 -0.34343 -0.34344 -2.63461 D41 0.80706 0.00014 0.00000 -0.34119 -0.34120 0.46586 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.768727 0.001800 NO RMS Displacement 0.179052 0.001200 NO Predicted change in Energy=-3.198813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152756 0.449751 0.001716 2 8 0 0.396916 0.574901 1.408707 3 6 0 1.163575 -0.374776 1.929768 4 6 0 1.281720 -0.234790 3.421774 5 6 0 2.554683 -0.107516 3.956491 6 6 0 2.685529 0.109438 5.315062 7 6 0 1.603693 0.209617 6.170272 8 6 0 0.331830 0.077246 5.638404 9 6 0 0.198165 -0.156820 4.283020 10 7 0 -1.156537 -0.428263 3.768612 11 8 0 -1.244239 -1.130335 2.787956 12 8 0 -2.085552 0.038307 4.395345 13 1 0 -0.554580 0.134349 6.254942 14 1 0 1.763087 0.373191 7.226507 15 7 0 4.046631 0.249382 5.878652 16 8 0 4.136361 0.389280 7.078734 17 8 0 4.974362 0.216266 5.102245 18 1 0 3.428170 -0.169819 3.321545 19 8 0 1.763981 -1.203129 1.307726 20 1 0 -0.527032 1.257380 -0.250323 21 1 0 1.088648 0.542519 -0.547506 22 1 0 -0.300042 -0.519001 -0.204913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433492 0.000000 3 C 2.327872 1.327086 0.000000 4 C 3.666055 2.343271 1.503209 0.000000 5 C 4.660478 3.407765 2.472694 1.386562 0.000000 6 C 5.895965 4.551266 3.743130 2.381955 1.381993 7 C 6.341449 4.925672 4.303149 2.802749 2.430181 8 C 5.651821 4.259370 3.827545 2.431687 2.793571 9 C 4.324299 2.972641 2.552903 1.386332 2.379544 10 N 4.083462 2.998117 2.960934 2.470390 3.729790 11 O 3.494481 2.739260 2.665506 2.753941 4.104076 12 O 4.948059 3.920534 4.099577 3.515813 4.663222 13 H 6.301003 4.958369 4.681708 3.396336 3.874130 14 H 7.402475 5.979457 5.382779 3.882956 3.398633 15 N 7.052715 5.779861 4.929023 3.730335 2.459265 16 O 8.121389 6.794639 5.994422 4.681004 3.535098 17 O 7.022664 5.892696 4.993600 4.082039 2.696745 18 H 4.704623 3.660883 2.665979 2.149771 1.081674 19 O 2.652116 2.245096 1.197327 2.374754 2.973472 20 H 1.085311 2.017879 3.205446 4.356886 5.390473 21 H 1.089102 2.075165 2.642713 4.049281 4.780983 22 H 1.089129 2.070300 2.592265 3.966813 5.063207 6 7 8 9 10 6 C 0.000000 7 C 1.382675 0.000000 8 C 2.376023 1.384933 0.000000 9 C 2.706102 2.381492 1.381926 0.000000 10 N 4.176375 3.713991 2.442724 1.474284 0.000000 11 O 4.833878 4.620200 3.473802 2.294226 1.209249 12 O 4.859440 4.097590 2.718538 2.294788 1.213899 13 H 3.373767 2.161244 1.081250 2.130699 2.619298 14 H 2.138712 1.080646 2.158275 3.375501 4.596039 15 N 1.479803 2.460604 3.726539 4.185897 5.655478 16 O 2.300819 2.696663 4.079997 4.860415 6.296036 17 O 2.301187 3.535837 4.675457 4.860287 6.307292 18 H 2.145602 3.404106 3.875074 3.370095 4.613698 19 O 4.316344 5.066152 4.737635 3.521210 3.896897 20 H 6.527774 6.845570 6.066915 4.803860 4.403351 21 H 6.091575 6.745712 6.249379 4.961453 4.961063 22 H 6.307035 6.693136 5.907548 4.530003 4.065799 11 12 13 14 15 11 O 0.000000 12 O 2.158062 0.000000 13 H 3.754337 2.410643 0.000000 14 H 5.568243 4.789536 2.524394 0.000000 15 N 6.280869 6.312561 4.618005 2.654546 0.000000 16 O 7.047756 6.784981 4.769545 2.377925 1.211537 17 O 6.770544 7.097448 5.648418 3.853492 1.210202 18 H 4.799866 5.621165 4.955768 4.279730 2.664023 19 O 3.353471 5.088561 5.624901 6.125092 5.311652 20 H 3.930229 5.049490 6.601547 7.869525 7.713546 21 H 4.400694 5.895893 7.010000 7.805051 7.080332 22 H 3.197265 4.965985 6.497798 7.763924 7.516232 16 17 18 19 20 16 O 0.000000 17 O 2.153762 0.000000 18 H 3.864013 2.389699 0.000000 19 O 6.439604 5.169101 2.809399 0.000000 20 H 8.730173 7.745918 5.517134 3.705450 0.000000 21 H 8.214109 6.864758 4.577155 2.635383 1.791582 22 H 8.576606 7.518370 5.143676 2.648829 1.791400 21 22 21 H 0.000000 22 H 1.781195 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 -3.470791 -1.887647 -0.769668 2 8 0 -2.290102 -1.075928 -0.814216 3 6 0 -1.455417 -1.246815 0.203260 4 6 0 -0.301230 -0.285815 0.140264 5 6 0 0.978416 -0.819135 0.115144 6 6 0 2.052403 0.038406 -0.030039 7 6 0 1.911970 1.408200 -0.155470 8 6 0 0.634734 1.942788 -0.125070 9 6 0 -0.440250 1.089670 0.037154 10 7 0 -1.773478 1.696986 0.202031 11 8 0 -2.585203 1.078865 0.851116 12 8 0 -1.941894 2.793784 -0.290128 13 1 0 0.457916 3.006343 -0.206854 14 1 0 2.786875 2.033866 -0.259777 15 7 0 3.415145 -0.537598 -0.061124 16 8 0 4.341865 0.238865 -0.139337 17 8 0 3.508969 -1.742997 -0.008202 18 1 0 1.132718 -1.886341 0.200476 19 8 0 -1.540686 -2.102389 1.036516 20 1 0 -4.064172 -1.588462 -1.627739 21 1 0 -3.200193 -2.940802 -0.831195 22 1 0 -4.007411 -1.699841 0.159294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8959694 0.3646627 0.2742544 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 1102.2629349699 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.55D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005538 0.005646 0.004706 Ang= 1.05 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) = -869.052266261 A.U. after 18 cycles NFock= 18 Conv=0.70D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759577 0.000094021 0.000035034 2 8 -0.001446232 0.001191361 0.000398912 3 6 0.003306558 -0.003057426 -0.000550272 4 6 0.001283150 0.002765178 -0.001571475 5 6 0.000064859 0.000178364 -0.000398395 6 6 0.000406736 -0.000223974 0.000624389 7 6 0.000075284 0.000318526 0.000243242 8 6 -0.000306795 -0.000811006 0.000564295 9 6 -0.000321128 -0.001079854 -0.000539029 10 7 -0.004494178 0.002446770 0.004598046 11 8 -0.001157924 -0.000920204 -0.000561732 12 8 0.002334152 -0.001127690 -0.003240971 13 1 0.000549416 -0.000362405 0.000234672 14 1 0.000204381 0.000316314 -0.000187553 15 7 0.000444928 -0.000035084 0.000538308 16 8 -0.000198412 -0.000038039 -0.000771987 17 8 -0.000454157 -0.000100501 0.000130869 18 1 -0.000060069 0.000029714 0.000105245 19 8 -0.000744820 0.000686906 -0.000001879 20 1 0.000149460 0.000004011 0.000066014 21 1 -0.000354540 -0.000273097 0.000017263 22 1 -0.000040245 -0.000001885 0.000267003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598046 RMS 0.001294628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905903 RMS 0.000895873 Search for a local minimum. Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 9.39D-05 DEPred=-3.20D-04 R=-2.94D-01 Trust test=-2.94D-01 RLast= 8.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00171 0.00597 0.01051 0.01679 0.02152 Eigenvalues --- 0.02163 0.02299 0.02606 0.02773 0.02807 Eigenvalues --- 0.02827 0.02848 0.02867 0.03128 0.06824 Eigenvalues --- 0.10365 0.10821 0.11394 0.11907 0.15644 Eigenvalues --- 0.15952 0.16010 0.16024 0.16143 0.16200 Eigenvalues --- 0.22316 0.23119 0.24385 0.24718 0.24931 Eigenvalues --- 0.24963 0.25001 0.25081 0.25139 0.26734 Eigenvalues --- 0.27470 0.30946 0.31967 0.32190 0.32461 Eigenvalues --- 0.33325 0.33430 0.33782 0.34449 0.36461 Eigenvalues --- 0.42295 0.44533 0.48648 0.50644 0.51660 Eigenvalues --- 0.55863 0.56443 0.56662 0.59331 0.73682 Eigenvalues --- 0.94476 0.94722 0.94864 0.96469 0.98255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.44562726D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.56547 0.01005 0.00052 0.40129 0.02267 Iteration 1 RMS(Cart)= 0.12018833 RMS(Int)= 0.02498047 Iteration 2 RMS(Cart)= 0.03624178 RMS(Int)= 0.00158112 Iteration 3 RMS(Cart)= 0.00168829 RMS(Int)= 0.00002956 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00002943 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 -0.00044 0.00029 -0.00091 -0.00062 2.70829 R2 2.05094 -0.00012 -0.00054 0.00034 -0.00020 2.05074 R3 2.05811 -0.00032 -0.00110 0.00030 -0.00080 2.05731 R4 2.05816 -0.00004 -0.00110 0.00077 -0.00033 2.05783 R5 2.50783 0.00091 0.00045 0.00125 0.00170 2.50953 R6 2.84065 -0.00022 -0.00152 -0.00213 -0.00365 2.83700 R7 2.26262 -0.00084 0.00047 -0.00003 0.00043 2.26305 R8 2.62022 0.00026 0.00177 -0.00014 0.00162 2.62184 R9 2.61979 0.00346 0.00403 0.00084 0.00487 2.62465 R10 2.61159 0.00016 -0.00024 -0.00074 -0.00098 2.61061 R11 2.04407 -0.00012 -0.00033 0.00011 -0.00021 2.04385 R12 2.61288 -0.00039 0.00113 -0.00112 0.00002 2.61289 R13 2.79642 -0.00026 -0.00182 0.00009 -0.00172 2.79470 R14 2.61714 0.00029 0.00115 -0.00089 0.00026 2.61741 R15 2.04212 -0.00011 -0.00041 0.00040 -0.00001 2.04212 R16 2.61146 0.00116 0.00148 0.00002 0.00150 2.61296 R17 2.04327 -0.00033 -0.00023 0.00030 0.00007 2.04334 R18 2.78599 0.00272 0.00146 0.00319 0.00465 2.79064 R19 2.28515 0.00109 0.00010 0.00039 0.00050 2.28564 R20 2.29394 -0.00391 -0.00604 -0.00109 -0.00713 2.28681 R21 2.28947 -0.00077 -0.00041 -0.00002 -0.00044 2.28904 R22 2.28695 -0.00045 -0.00037 -0.00002 -0.00040 2.28656 A1 1.84383 -0.00003 -0.00092 0.00030 -0.00062 1.84321 A2 1.91895 0.00037 -0.00109 0.00103 -0.00005 1.91890 A3 1.91206 -0.00048 0.00167 -0.00157 0.00010 1.91216 A4 1.93665 0.00004 0.00156 -0.00034 0.00122 1.93787 A5 1.93632 0.00014 0.00024 0.00026 0.00050 1.93682 A6 1.91490 -0.00004 -0.00142 0.00031 -0.00112 1.91378 A7 2.00567 -0.00139 0.00154 -0.00174 -0.00020 2.00547 A8 1.94816 -0.00144 0.00246 -0.00155 0.00092 1.94908 A9 2.19050 0.00012 -0.00088 -0.00223 -0.00310 2.18740 A10 2.14203 0.00133 -0.00088 0.00411 0.00323 2.14526 A11 2.05271 -0.00140 -0.00636 0.00139 -0.00488 2.04782 A12 2.16569 0.00153 0.00763 -0.00104 0.00666 2.17235 A13 2.06329 -0.00011 -0.00064 -0.00018 -0.00077 2.06252 A14 2.07195 0.00053 0.00209 0.00113 0.00321 2.07516 A15 2.10565 -0.00020 -0.00604 -0.00010 -0.00613 2.09952 A16 2.10556 -0.00033 0.00396 -0.00103 0.00294 2.10850 A17 2.14758 0.00007 -0.00145 -0.00085 -0.00230 2.14528 A18 2.06727 -0.00001 0.00077 0.00069 0.00146 2.06873 A19 2.06831 -0.00006 0.00069 0.00016 0.00085 2.06917 A20 2.06472 0.00029 0.00070 0.00024 0.00095 2.06567 A21 2.09452 -0.00036 -0.00189 0.00011 -0.00178 2.09274 A22 2.12385 0.00007 0.00123 -0.00036 0.00088 2.12473 A23 2.07337 0.00070 0.00127 0.00131 0.00257 2.07594 A24 2.12803 -0.00079 -0.00557 -0.00181 -0.00737 2.12066 A25 2.08163 0.00008 0.00436 0.00053 0.00490 2.08653 A26 2.14508 -0.00148 -0.00187 -0.00163 -0.00352 2.14156 A27 2.08413 0.00335 0.01445 0.00334 0.01779 2.10192 A28 2.05136 -0.00186 -0.01196 -0.00128 -0.01323 2.03814 A29 2.04485 0.00076 -0.00524 0.00055 -0.00468 2.04017 A30 2.04017 0.00089 -0.00051 0.00171 0.00120 2.04137 A31 2.19734 -0.00162 0.00580 -0.00223 0.00357 2.20090 A32 2.04463 -0.00010 -0.00012 0.00005 -0.00007 2.04455 A33 2.04674 -0.00017 -0.00015 -0.00002 -0.00017 2.04657 A34 2.19182 0.00027 0.00027 -0.00003 0.00024 2.19206 D1 3.08521 0.00014 0.00818 0.01231 0.02049 3.10571 D2 -1.10721 0.00036 0.00893 0.01262 0.02155 -1.08566 D3 0.99847 0.00024 0.00754 0.01266 0.02020 1.01867 D4 -3.06256 0.00019 -0.02190 0.00684 -0.01508 -3.07764 D5 0.15354 0.00008 -0.03493 0.00190 -0.03301 0.12053 D6 -2.14194 -0.00009 -0.21668 -0.01910 -0.23579 -2.37773 D7 0.93959 0.00025 -0.19456 -0.01568 -0.21026 0.72933 D8 0.92756 -0.00003 -0.20407 -0.01462 -0.21868 0.70888 D9 -2.27410 0.00031 -0.18195 -0.01121 -0.19315 -2.46725 D10 3.06933 0.00029 0.02128 0.00310 0.02451 3.09384 D11 -0.06479 0.00025 0.01803 0.00278 0.02091 -0.04388 D12 -0.01582 -0.00009 0.00044 -0.00008 0.00036 -0.01545 D13 3.13325 -0.00014 -0.00281 -0.00040 -0.00324 3.13001 D14 -3.04979 -0.00030 -0.02714 -0.00426 -0.03131 -3.08109 D15 0.17135 -0.00048 -0.03812 -0.01075 -0.04875 0.12260 D16 0.03141 0.00000 -0.00493 -0.00077 -0.00571 0.02570 D17 -3.03064 -0.00018 -0.01590 -0.00727 -0.02315 -3.05380 D18 -0.00301 -0.00002 0.00289 -0.00117 0.00174 -0.00126 D19 -3.13770 -0.00001 0.00111 -0.00074 0.00037 -3.13733 D20 3.13111 0.00003 0.00614 -0.00084 0.00533 3.13644 D21 -0.00358 0.00004 0.00435 -0.00042 0.00396 0.00038 D22 0.00751 0.00018 -0.00185 0.00312 0.00126 0.00877 D23 3.13431 0.00016 0.00296 0.00259 0.00556 3.13987 D24 -3.14098 0.00017 -0.00006 0.00269 0.00263 -3.13835 D25 -0.01419 0.00015 0.00475 0.00217 0.00693 -0.00726 D26 -3.09509 -0.00008 -0.01926 -0.00458 -0.02383 -3.11892 D27 0.04826 -0.00008 -0.02099 -0.00389 -0.02488 0.02338 D28 0.05309 -0.00007 -0.02096 -0.00417 -0.02513 0.02795 D29 -3.08675 -0.00007 -0.02269 -0.00348 -0.02618 -3.11293 D30 0.00709 -0.00022 -0.00248 -0.00375 -0.00624 0.00086 D31 3.12947 -0.00012 0.00314 -0.00189 0.00128 3.13074 D32 -3.11944 -0.00019 -0.00736 -0.00322 -0.01059 -3.13004 D33 0.00293 -0.00009 -0.00174 -0.00137 -0.00308 -0.00015 D34 -0.02704 0.00015 0.00596 0.00271 0.00870 -0.01834 D35 3.03641 0.00055 0.01750 0.00930 0.02686 3.06328 D36 3.13325 0.00007 0.00053 0.00094 0.00147 3.13472 D37 -0.08648 0.00047 0.01207 0.00752 0.01964 -0.06685 D38 0.43168 0.00054 0.28743 0.02830 0.31575 0.74742 D39 -2.75104 0.00109 0.28888 0.02909 0.31798 -2.43306 D40 -2.63461 0.00038 0.27680 0.02218 0.29897 -2.33564 D41 0.46586 0.00093 0.27824 0.02297 0.30120 0.76707 Item Value Threshold Converged? Maximum Force 0.003906 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.657980 0.001800 NO RMS Displacement 0.147275 0.001200 NO Predicted change in Energy=-3.433786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069550 0.368044 0.004909 2 8 0 0.269989 0.485796 1.419096 3 6 0 1.225000 -0.292230 1.915265 4 6 0 1.313698 -0.176850 3.409472 5 6 0 2.580541 -0.079834 3.966813 6 6 0 2.697831 0.085219 5.333367 7 6 0 1.605391 0.160283 6.177615 8 6 0 0.339289 0.054743 5.626006 9 6 0 0.217090 -0.121673 4.260042 10 7 0 -1.147515 -0.330554 3.735641 11 8 0 -1.296393 -1.229805 2.940594 12 8 0 -2.018926 0.386495 4.172546 13 1 0 -0.549817 0.096543 6.239947 14 1 0 1.753574 0.288328 7.240364 15 7 0 4.051892 0.193201 5.918152 16 8 0 4.126348 0.313068 7.121211 17 8 0 4.989912 0.155079 5.154773 18 1 0 3.458726 -0.129497 3.337451 19 8 0 1.976157 -0.964504 1.268771 20 1 0 -0.756797 1.031410 -0.229100 21 1 0 0.972668 0.667186 -0.524351 22 1 0 -0.176083 -0.663270 -0.243845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433166 0.000000 3 C 2.328194 1.327988 0.000000 4 C 3.665497 2.343081 1.501278 0.000000 5 C 4.711937 3.485606 2.468087 1.387419 0.000000 6 C 5.948135 4.623461 3.741005 2.384507 1.381473 7 C 6.364297 4.953056 4.303150 2.803812 2.428213 8 C 5.636279 4.229504 3.830728 2.432309 2.791817 9 C 4.285761 2.905648 2.557919 1.388907 2.381939 10 N 3.985931 2.835864 2.990663 2.487484 3.743621 11 O 3.610702 2.777012 2.878849 2.853268 4.172071 12 O 4.661681 3.581966 4.009868 3.464971 4.627622 13 H 6.271605 4.905529 4.690842 3.399856 3.872646 14 H 7.429273 6.010589 5.382668 3.884020 3.396403 15 N 7.131344 5.884718 4.924436 3.732040 2.459095 16 O 8.191605 6.885888 5.990500 4.682737 3.534703 17 O 7.125757 6.028460 4.986889 4.082989 2.696572 18 H 4.779111 3.771832 2.653042 2.146760 1.081560 19 O 2.647297 2.244320 1.197557 2.375258 2.902990 20 H 1.085202 2.017061 3.205908 4.357299 5.475251 21 H 1.088681 2.074523 2.633605 4.037779 4.828441 22 H 1.088955 2.069952 2.600472 3.975270 5.066459 6 7 8 9 10 6 C 0.000000 7 C 1.382684 0.000000 8 C 2.376823 1.385073 0.000000 9 C 2.710887 2.384107 1.382720 0.000000 10 N 4.184767 3.712499 2.435676 1.476744 0.000000 11 O 4.838231 4.564100 3.396610 2.293367 1.209511 12 O 4.866834 4.148151 2.789944 2.294702 1.210126 13 H 3.371830 2.157052 1.081287 2.134430 2.609829 14 H 2.137642 1.080642 2.158915 3.378047 4.591559 15 N 1.478890 2.460441 3.726653 4.189771 5.663171 16 O 2.299775 2.696097 4.079728 4.863907 6.299997 17 O 2.300089 3.535706 4.675513 4.863843 6.318052 18 H 2.146798 3.403727 3.873282 3.370377 4.627790 19 O 4.259539 5.049689 4.764840 3.571048 4.030467 20 H 6.615948 6.883662 6.036352 4.736080 4.210318 21 H 6.134144 6.750825 6.213143 4.907505 4.861912 22 H 6.318615 6.714688 5.936017 4.553340 4.109828 11 12 13 14 15 11 O 0.000000 12 O 2.156892 0.000000 13 H 3.633498 2.552744 0.000000 14 H 5.485895 4.863425 2.518576 0.000000 15 N 6.284501 6.319758 4.613959 2.653216 0.000000 16 O 7.018842 6.816481 4.763405 2.375892 1.211307 17 O 6.807211 7.081111 5.645319 3.852444 1.209993 18 H 4.896870 5.564918 4.954190 4.279585 2.667583 19 O 3.684421 5.120332 5.676175 6.105657 5.221657 20 H 3.930804 4.624216 6.539526 7.914988 7.849510 21 H 4.555552 5.575775 6.956963 7.813075 7.156265 22 H 3.422967 4.899243 6.538850 7.787329 7.521936 16 17 18 19 20 16 O 0.000000 17 O 2.153505 0.000000 18 H 3.867612 2.393360 0.000000 19 O 6.364477 5.043530 2.678560 0.000000 20 H 8.853711 7.923302 5.642574 3.700855 0.000000 21 H 8.278026 6.975166 4.661406 2.623869 1.791894 22 H 8.585348 7.516799 5.130539 2.647807 1.791477 21 22 21 H 0.000000 22 H 1.780008 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 -3.549560 -1.811081 -0.644706 2 8 0 -2.398104 -0.958869 -0.687691 3 6 0 -1.418066 -1.300780 0.140665 4 6 0 -0.288341 -0.312872 0.100734 5 6 0 1.001970 -0.821710 0.067379 6 6 0 2.063830 0.056877 -0.027537 7 6 0 1.900732 1.428357 -0.092769 8 6 0 0.614543 1.940576 -0.050605 9 6 0 -0.450966 1.065741 0.055544 10 7 0 -1.792633 1.665752 0.199381 11 8 0 -2.511035 1.200937 1.054228 12 8 0 -2.054693 2.602666 -0.520286 13 1 0 0.428782 3.005131 -0.087994 14 1 0 2.766492 2.071072 -0.164634 15 7 0 3.435450 -0.494608 -0.068000 16 8 0 4.348659 0.299013 -0.126989 17 8 0 3.549618 -1.698881 -0.040150 18 1 0 1.168684 -1.889430 0.111556 19 8 0 -1.386802 -2.298695 0.801975 20 1 0 -4.259397 -1.378191 -1.342133 21 1 0 -3.275140 -2.821440 -0.943191 22 1 0 -3.955148 -1.825167 0.365800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9163676 0.3611699 0.2728440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.3929367243 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.09D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.88D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005489 -0.004775 -0.004314 Ang= -0.97 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) = -869.052484021 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061912 0.000123605 -0.000051603 2 8 -0.000569750 0.000022322 0.000302409 3 6 -0.000049620 -0.000354143 0.000193497 4 6 0.000266377 -0.000203921 -0.000146837 5 6 -0.000168300 -0.000206675 -0.000297504 6 6 -0.000013435 0.000148137 0.000266755 7 6 0.000194868 -0.000243424 0.000162605 8 6 -0.000348268 0.000243513 -0.000246254 9 6 -0.000294209 0.000317957 -0.000040157 10 7 -0.000096669 0.000145199 -0.000113777 11 8 0.000924926 -0.000244888 -0.000578510 12 8 0.000479439 0.000087875 0.000467396 13 1 -0.000066978 0.000073292 -0.000078395 14 1 -0.000006457 -0.000008706 -0.000047964 15 7 0.000145310 0.000004533 0.000062833 16 8 -0.000017784 -0.000013988 -0.000154712 17 8 -0.000092617 -0.000013822 0.000027197 18 1 -0.000019994 0.000002103 -0.000012840 19 8 -0.000129375 0.000169834 0.000293506 20 1 0.000076069 -0.000026612 -0.000044277 21 1 -0.000065512 -0.000129742 0.000016934 22 1 -0.000086108 0.000107550 0.000019697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924926 RMS 0.000232030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748916 RMS 0.000428881 Search for a local minimum. Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -2.18D-04 DEPred=-3.43D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-01 DXNew= 1.2000D+00 2.2814D+00 Trust test= 6.34D-01 RLast= 7.60D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00171 0.00588 0.01075 0.01317 0.02036 Eigenvalues --- 0.02160 0.02292 0.02565 0.02772 0.02785 Eigenvalues --- 0.02834 0.02851 0.02871 0.03143 0.07031 Eigenvalues --- 0.10387 0.10835 0.11395 0.11918 0.15646 Eigenvalues --- 0.15948 0.15991 0.16022 0.16173 0.16259 Eigenvalues --- 0.22298 0.23129 0.23660 0.24487 0.24853 Eigenvalues --- 0.24995 0.25025 0.25119 0.25476 0.26712 Eigenvalues --- 0.27963 0.30914 0.31964 0.32158 0.32634 Eigenvalues --- 0.33328 0.33494 0.33836 0.34437 0.36373 Eigenvalues --- 0.42503 0.43850 0.48495 0.50795 0.51437 Eigenvalues --- 0.55281 0.56259 0.56678 0.58951 0.78881 Eigenvalues --- 0.91271 0.94556 0.94912 0.96082 0.97991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.72196333D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82423 0.27612 -0.27695 0.37296 -0.19637 Iteration 1 RMS(Cart)= 0.03148113 RMS(Int)= 0.00080931 Iteration 2 RMS(Cart)= 0.00083747 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70829 0.00008 0.00009 -0.00022 -0.00013 2.70816 R2 2.05074 -0.00008 0.00005 -0.00021 -0.00016 2.05057 R3 2.05731 -0.00009 0.00001 -0.00026 -0.00024 2.05706 R4 2.05783 -0.00008 0.00004 0.00001 0.00004 2.05787 R5 2.50953 0.00043 0.00018 0.00099 0.00117 2.51071 R6 2.83700 -0.00065 0.00034 -0.00070 -0.00037 2.83664 R7 2.26305 -0.00033 -0.00029 -0.00051 -0.00081 2.26225 R8 2.62184 -0.00031 -0.00044 -0.00021 -0.00066 2.62118 R9 2.62465 -0.00115 -0.00050 0.00047 -0.00003 2.62462 R10 2.61061 0.00042 0.00039 0.00044 0.00084 2.61144 R11 2.04385 -0.00001 0.00001 -0.00008 -0.00007 2.04378 R12 2.61289 0.00026 -0.00001 -0.00011 -0.00012 2.61277 R13 2.79470 -0.00001 0.00042 -0.00028 0.00014 2.79484 R14 2.61741 0.00028 0.00011 0.00020 0.00032 2.61772 R15 2.04212 -0.00005 0.00001 -0.00010 -0.00009 2.04203 R16 2.61296 -0.00039 -0.00027 0.00004 -0.00023 2.61273 R17 2.04334 0.00002 -0.00008 -0.00008 -0.00016 2.04317 R18 2.79064 -0.00112 -0.00077 0.00006 -0.00072 2.78993 R19 2.28564 0.00045 0.00019 0.00051 0.00069 2.28634 R20 2.28681 -0.00013 0.00072 -0.00091 -0.00019 2.28662 R21 2.28904 -0.00015 0.00000 -0.00028 -0.00029 2.28875 R22 2.28656 -0.00010 0.00007 -0.00021 -0.00014 2.28642 A1 1.84321 0.00010 -0.00020 0.00094 0.00073 1.84394 A2 1.91890 0.00004 -0.00046 0.00138 0.00092 1.91982 A3 1.91216 -0.00002 0.00030 -0.00165 -0.00134 1.91081 A4 1.93787 -0.00001 -0.00011 0.00023 0.00012 1.93799 A5 1.93682 -0.00006 -0.00003 -0.00027 -0.00031 1.93652 A6 1.91378 -0.00004 0.00047 -0.00059 -0.00011 1.91367 A7 2.00547 0.00016 -0.00046 -0.00132 -0.00178 2.00370 A8 1.94908 -0.00060 -0.00106 -0.00135 -0.00240 1.94668 A9 2.18740 0.00047 0.00055 -0.00032 0.00025 2.18765 A10 2.14526 0.00014 0.00018 0.00186 0.00205 2.14732 A11 2.04782 0.00150 0.00127 0.00199 0.00330 2.05112 A12 2.17235 -0.00175 -0.00200 -0.00183 -0.00380 2.16855 A13 2.06252 0.00025 0.00061 -0.00013 0.00050 2.06301 A14 2.07516 -0.00036 -0.00091 0.00004 -0.00087 2.07428 A15 2.09952 0.00017 0.00137 0.00017 0.00154 2.10106 A16 2.10850 0.00020 -0.00046 -0.00021 -0.00066 2.10784 A17 2.14528 0.00000 0.00037 0.00009 0.00046 2.14574 A18 2.06873 -0.00005 -0.00024 -0.00014 -0.00038 2.06835 A19 2.06917 0.00006 -0.00013 0.00005 -0.00008 2.06909 A20 2.06567 -0.00008 0.00018 -0.00010 0.00008 2.06574 A21 2.09274 0.00006 -0.00010 -0.00003 -0.00013 2.09261 A22 2.12473 0.00003 -0.00009 0.00014 0.00005 2.12478 A23 2.07594 -0.00040 -0.00067 0.00004 -0.00063 2.07531 A24 2.12066 0.00031 0.00120 -0.00018 0.00103 2.12169 A25 2.08653 0.00010 -0.00055 0.00013 -0.00041 2.08611 A26 2.14156 0.00060 0.00041 0.00003 0.00044 2.14200 A27 2.10192 -0.00164 -0.00339 0.00024 -0.00313 2.09879 A28 2.03814 0.00103 0.00269 -0.00024 0.00247 2.04061 A29 2.04017 -0.00092 0.00011 -0.00107 -0.00096 2.03921 A30 2.04137 -0.00025 0.00081 -0.00038 0.00044 2.04180 A31 2.20090 0.00118 -0.00090 0.00146 0.00056 2.20146 A32 2.04455 -0.00001 0.00031 -0.00033 -0.00002 2.04453 A33 2.04657 -0.00003 0.00011 -0.00047 -0.00037 2.04620 A34 2.19206 0.00004 -0.00041 0.00080 0.00039 2.19245 D1 3.10571 0.00013 -0.00191 0.01167 0.00976 3.11547 D2 -1.08566 0.00019 -0.00240 0.01322 0.01082 -1.07484 D3 1.01867 0.00016 -0.00192 0.01232 0.01041 1.02908 D4 -3.07764 0.00024 0.00610 0.00696 0.01306 -3.06457 D5 0.12053 0.00004 0.01163 0.00323 0.01485 0.13538 D6 -2.37773 -0.00025 0.05263 -0.00640 0.04623 -2.33150 D7 0.72933 -0.00019 0.05146 -0.00522 0.04624 0.77557 D8 0.70888 -0.00004 0.04730 -0.00286 0.04444 0.75332 D9 -2.46725 0.00001 0.04612 -0.00167 0.04445 -2.42280 D10 3.09384 0.00004 -0.00233 0.00124 -0.00104 3.09280 D11 -0.04388 0.00002 -0.00193 0.00084 -0.00105 -0.04494 D12 -0.01545 0.00003 -0.00112 0.00017 -0.00095 -0.01641 D13 3.13001 0.00001 -0.00072 -0.00023 -0.00097 3.12904 D14 -3.08109 -0.00009 0.00180 -0.00036 0.00147 -3.07963 D15 0.12260 -0.00001 0.00651 -0.00101 0.00556 0.12816 D16 0.02570 -0.00002 0.00066 0.00087 0.00152 0.02722 D17 -3.05380 0.00006 0.00537 0.00022 0.00562 -3.04818 D18 -0.00126 0.00001 0.00088 -0.00117 -0.00028 -0.00155 D19 -3.13733 -0.00002 0.00061 -0.00137 -0.00076 -3.13809 D20 3.13644 0.00003 0.00049 -0.00077 -0.00026 3.13618 D21 0.00038 0.00000 0.00022 -0.00097 -0.00074 -0.00036 D22 0.00877 -0.00006 -0.00010 0.00112 0.00101 0.00978 D23 3.13987 -0.00001 -0.00140 0.00181 0.00042 3.14029 D24 -3.13835 -0.00003 0.00017 0.00132 0.00149 -3.13687 D25 -0.00726 0.00001 -0.00112 0.00201 0.00090 -0.00636 D26 -3.11892 0.00001 0.00392 -0.00377 0.00016 -3.11877 D27 0.02338 0.00000 0.00314 -0.00381 -0.00067 0.02271 D28 0.02795 -0.00002 0.00366 -0.00396 -0.00030 0.02765 D29 -3.11293 -0.00002 0.00288 -0.00400 -0.00113 -3.11405 D30 0.00086 0.00006 -0.00041 -0.00007 -0.00047 0.00038 D31 3.13074 0.00002 -0.00107 -0.00096 -0.00201 3.12874 D32 -3.13004 0.00001 0.00091 -0.00077 0.00013 -3.12991 D33 -0.00015 -0.00002 0.00025 -0.00166 -0.00140 -0.00155 D34 -0.01834 -0.00003 0.00014 -0.00092 -0.00079 -0.01913 D35 3.06328 -0.00019 -0.00471 -0.00028 -0.00494 3.05834 D36 3.13472 0.00001 0.00076 -0.00005 0.00070 3.13542 D37 -0.06685 -0.00016 -0.00408 0.00059 -0.00345 -0.07029 D38 0.74742 -0.00049 -0.05809 -0.00021 -0.05830 0.68913 D39 -2.43306 -0.00025 -0.05771 0.00025 -0.05746 -2.49051 D40 -2.33564 -0.00041 -0.05356 -0.00082 -0.05438 -2.39002 D41 0.76707 -0.00018 -0.05318 -0.00036 -0.05354 0.71353 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.119047 0.001800 NO RMS Displacement 0.031532 0.001200 NO Predicted change in Energy=-5.781243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077441 0.382658 0.008182 2 8 0 0.296543 0.512395 1.418478 3 6 0 1.218037 -0.304718 1.916855 4 6 0 1.312829 -0.183098 3.409999 5 6 0 2.579651 -0.080830 3.965574 6 6 0 2.696662 0.091128 5.331748 7 6 0 1.604519 0.168328 6.176083 8 6 0 0.338204 0.056599 5.625764 9 6 0 0.216501 -0.127253 4.260860 10 7 0 -1.145119 -0.349155 3.735117 11 8 0 -1.273899 -1.215448 2.900396 12 8 0 -2.032764 0.323498 4.208182 13 1 0 -0.551141 0.097767 6.239253 14 1 0 1.753073 0.302197 7.238012 15 7 0 4.050829 0.203799 5.915593 16 8 0 4.125471 0.329484 7.117895 17 8 0 4.988353 0.162430 5.151890 18 1 0 3.458312 -0.131591 3.337027 19 8 0 1.938313 -1.011343 1.272647 20 1 0 -0.710816 1.088741 -0.231765 21 1 0 0.991561 0.618419 -0.533803 22 1 0 -0.230433 -0.636832 -0.219249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433099 0.000000 3 C 2.327333 1.328610 0.000000 4 C 3.663143 2.341517 1.501085 0.000000 5 C 4.704979 3.471628 2.470095 1.387069 0.000000 6 C 5.940174 4.609959 3.742262 2.383971 1.381916 7 C 6.357744 4.946109 4.302810 2.803535 2.428850 8 C 5.633076 4.232109 3.828925 2.432481 2.792705 9 C 4.285396 2.914566 2.555177 1.388891 2.381979 10 N 3.990019 2.861377 2.982040 2.484912 3.741527 11 O 3.570010 2.765468 2.829582 2.831361 4.155937 12 O 4.700688 3.639204 4.026480 3.476597 4.636454 13 H 6.269173 4.912266 4.687762 3.399698 3.873418 14 H 7.421904 6.002720 5.382316 3.883685 3.396879 15 N 7.121609 5.866340 4.926785 3.731533 2.459259 16 O 8.181528 6.868588 5.992178 4.682114 3.534833 17 O 7.115004 6.006157 4.989886 4.082040 2.695991 18 H 4.772416 3.753976 2.658138 2.147342 1.081524 19 O 2.646688 2.244650 1.197130 2.376024 2.920449 20 H 1.085116 2.017485 3.206052 4.356048 5.460103 21 H 1.088551 2.075015 2.628535 4.037228 4.822383 22 H 1.088977 2.068955 2.602173 3.969757 5.071337 6 7 8 9 10 6 C 0.000000 7 C 1.382621 0.000000 8 C 2.376966 1.385240 0.000000 9 C 2.710294 2.383704 1.382598 0.000000 10 N 4.183583 3.713033 2.437094 1.476366 0.000000 11 O 4.835698 4.574959 3.412419 2.292667 1.209878 12 O 4.866607 4.138422 2.775294 2.294590 1.210027 13 H 3.372215 2.157739 1.081202 2.133998 2.612134 14 H 2.137464 1.080593 2.159055 3.377709 4.592826 15 N 1.478965 2.460396 3.726830 4.189250 5.661989 16 O 2.299702 2.695956 4.079744 4.863261 6.299433 17 O 2.299843 3.535440 4.675430 4.862964 6.315730 18 H 2.146771 3.403930 3.874120 3.370879 4.625732 19 O 4.273972 5.054377 4.759251 3.560290 4.001225 20 H 6.599910 6.875206 6.039570 4.745760 4.241736 21 H 6.131076 6.752842 6.219548 4.913810 4.870860 22 H 6.317546 6.701911 5.913406 4.531092 4.068958 11 12 13 14 15 11 O 0.000000 12 O 2.157436 0.000000 13 H 3.659901 2.524165 0.000000 14 H 5.502792 4.849009 2.519665 0.000000 15 N 6.281593 6.319785 4.614556 2.652953 0.000000 16 O 7.023340 6.811044 4.764074 2.375593 1.211156 17 O 6.795849 7.086085 5.645576 3.852074 1.209919 18 H 4.874343 5.578345 4.954920 4.279450 2.666939 19 O 3.606873 5.115527 5.665216 6.111078 5.243686 20 H 3.928968 4.695346 6.548404 7.904870 7.826008 21 H 4.504342 5.632045 6.966009 7.815433 7.150227 22 H 3.340031 4.875733 6.508051 7.773469 7.528091 16 17 18 19 20 16 O 0.000000 17 O 2.153520 0.000000 18 H 3.866866 2.391902 0.000000 19 O 6.383447 5.072377 2.710356 0.000000 20 H 8.830835 7.894448 5.622021 3.700202 0.000000 21 H 8.273654 6.964867 4.650882 2.610695 1.791791 22 H 8.587278 7.531512 5.148710 2.658848 1.791236 21 22 21 H 0.000000 22 H 1.779851 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 -3.540583 -1.810367 -0.669046 2 8 0 -2.376597 -0.976038 -0.721980 3 6 0 -1.424275 -1.292029 0.148904 4 6 0 -0.288943 -0.311080 0.103996 5 6 0 0.999692 -0.823252 0.071448 6 6 0 2.063240 0.053347 -0.029204 7 6 0 1.902986 1.424759 -0.101224 8 6 0 0.617891 1.940156 -0.058955 9 6 0 -0.448735 1.067663 0.053475 10 7 0 -1.789561 1.667045 0.203752 11 8 0 -2.523971 1.164140 1.023223 12 8 0 -2.035783 2.638682 -0.474085 13 1 0 0.433459 3.004736 -0.099580 14 1 0 2.770052 2.065089 -0.177745 15 7 0 3.433783 -0.501141 -0.067836 16 8 0 4.348409 0.290232 -0.131758 17 8 0 3.545137 -1.705415 -0.032781 18 1 0 1.165371 -1.890882 0.120553 19 8 0 -1.419005 -2.264768 0.846665 20 1 0 -4.222262 -1.409278 -1.411959 21 1 0 -3.271773 -2.839494 -0.900524 22 1 0 -3.977559 -1.761342 0.327206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9156467 0.3614612 0.2731734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 500 symmetry adapted cartesian basis functions of A symmetry. There are 468 symmetry adapted basis functions of A symmetry. 468 basis functions, 720 primitive gaussians, 500 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1101.7660327907 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= 1.07D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.95D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000073 0.000848 0.000868 Ang= -0.14 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) = -869.052561103 A.U. after 15 cycles NFock= 15 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 0.000148006 0.000210657 -0.000061128 2 8 -0.000445347 -0.000043436 0.000208074 3 6 -0.000274562 0.000035162 0.000040464 4 6 0.000239204 -0.000091045 0.000038759 5 6 -0.000187478 -0.000152824 -0.000166015 6 6 -0.000074749 0.000150409 0.000127927 7 6 0.000185762 -0.000162489 0.000109342 8 6 -0.000211845 0.000162062 -0.000239015 9 6 -0.000082057 0.000135160 0.000081660 10 7 0.000319996 0.000164897 -0.000100710 11 8 0.000368631 -0.000131841 -0.000383176 12 8 0.000104081 -0.000030433 0.000181038 13 1 -0.000024759 0.000046644 -0.000028745 14 1 -0.000000662 -0.000029176 -0.000017669 15 7 -0.000018818 -0.000135247 -0.000032166 16 8 0.000051111 0.000054598 -0.000021952 17 8 0.000065874 0.000042408 0.000007654 18 1 0.000002942 0.000007418 -0.000008852 19 8 0.000107280 -0.000152103 0.000263111 20 1 -0.000029430 -0.000060856 0.000002172 21 1 -0.000025920 -0.000045719 -0.000040324 22 1 -0.000217259 0.000025753 0.000039551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445347 RMS 0.000151044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001320542 RMS 0.000306911 Search for a local minimum. Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 DE= -7.71D-05 DEPred=-5.78D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.0182D+00 4.4145D-01 Trust test= 1.33D+00 RLast= 1.47D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00089 0.00585 0.01097 0.01182 0.02010 Eigenvalues --- 0.02160 0.02289 0.02562 0.02772 0.02790 Eigenvalues --- 0.02838 0.02848 0.02874 0.03082 0.07162 Eigenvalues --- 0.10431 0.10905 0.11381 0.11986 0.15646 Eigenvalues --- 0.15944 0.15990 0.16027 0.16181 0.16280 Eigenvalues --- 0.22299 0.23150 0.24422 0.24803 0.24927 Eigenvalues --- 0.24995 0.25021 0.25240 0.25840 0.26777 Eigenvalues --- 0.28346 0.31855 0.32034 0.32247 0.32878 Eigenvalues --- 0.33329 0.33641 0.33905 0.34501 0.36814 Eigenvalues --- 0.41990 0.43338 0.48568 0.50692 0.51444 Eigenvalues --- 0.55120 0.56230 0.56683 0.58727 0.73919 Eigenvalues --- 0.91084 0.94554 0.94944 0.95638 0.98138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.72137219D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32871 -0.42436 0.20923 -0.26679 0.15321 Iteration 1 RMS(Cart)= 0.03220773 RMS(Int)= 0.00089649 Iteration 2 RMS(Cart)= 0.00092459 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70816 0.00008 -0.00007 -0.00010 -0.00017 2.70799 R2 2.05057 -0.00003 0.00002 -0.00004 -0.00002 2.05055 R3 2.05706 0.00000 -0.00011 0.00015 0.00004 2.05710 R4 2.05787 0.00003 0.00006 0.00043 0.00050 2.05836 R5 2.51071 0.00035 0.00088 0.00090 0.00178 2.51249 R6 2.83664 -0.00039 -0.00012 -0.00050 -0.00062 2.83602 R7 2.26225 0.00002 -0.00051 -0.00004 -0.00055 2.26170 R8 2.62118 -0.00025 -0.00050 -0.00032 -0.00082 2.62036 R9 2.62462 -0.00090 0.00014 -0.00019 -0.00005 2.62457 R10 2.61144 0.00024 0.00057 0.00018 0.00075 2.61220 R11 2.04378 0.00000 -0.00001 0.00000 -0.00001 2.04377 R12 2.61277 0.00015 -0.00008 -0.00021 -0.00028 2.61250 R13 2.79484 0.00006 0.00026 0.00000 0.00026 2.79510 R14 2.61772 0.00022 0.00019 0.00014 0.00033 2.61805 R15 2.04203 -0.00002 0.00001 0.00003 0.00004 2.04207 R16 2.61273 -0.00029 -0.00018 -0.00011 -0.00029 2.61244 R17 2.04317 0.00001 -0.00012 0.00001 -0.00012 2.04306 R18 2.78993 -0.00061 -0.00065 0.00053 -0.00011 2.78981 R19 2.28634 0.00033 0.00039 0.00044 0.00083 2.28717 R20 2.28662 -0.00003 0.00003 -0.00049 -0.00046 2.28616 R21 2.28875 0.00000 -0.00013 -0.00006 -0.00018 2.28857 R22 2.28642 0.00003 0.00000 0.00000 0.00000 2.28641 A1 1.84394 -0.00001 -0.00002 -0.00004 -0.00006 1.84388 A2 1.91982 0.00014 -0.00025 0.00225 0.00200 1.92181 A3 1.91081 -0.00006 -0.00006 -0.00183 -0.00190 1.90891 A4 1.93799 0.00002 0.00021 0.00037 0.00057 1.93856 A5 1.93652 -0.00014 -0.00020 -0.00147 -0.00167 1.93484 A6 1.91367 0.00006 0.00031 0.00070 0.00100 1.91467 A7 2.00370 0.00042 -0.00103 0.00044 -0.00059 2.00310 A8 1.94668 -0.00043 -0.00150 -0.00089 -0.00239 1.94429 A9 2.18765 0.00058 -0.00006 0.00076 0.00071 2.18835 A10 2.14732 -0.00014 0.00127 0.00036 0.00164 2.14896 A11 2.05112 0.00110 0.00189 0.00243 0.00435 2.05547 A12 2.16855 -0.00132 -0.00261 -0.00247 -0.00506 2.16350 A13 2.06301 0.00022 0.00066 0.00010 0.00078 2.06379 A14 2.07428 -0.00025 -0.00094 -0.00003 -0.00098 2.07330 A15 2.10106 0.00013 0.00139 0.00044 0.00184 2.10290 A16 2.10784 0.00012 -0.00045 -0.00041 -0.00086 2.10698 A17 2.14574 -0.00002 0.00038 0.00000 0.00037 2.14611 A18 2.06835 -0.00002 -0.00026 0.00000 -0.00026 2.06809 A19 2.06909 0.00004 -0.00012 0.00000 -0.00011 2.06898 A20 2.06574 -0.00007 0.00033 -0.00006 0.00027 2.06601 A21 2.09261 0.00005 -0.00030 0.00008 -0.00022 2.09240 A22 2.12478 0.00002 -0.00004 -0.00002 -0.00006 2.12472 A23 2.07531 -0.00027 -0.00068 -0.00001 -0.00069 2.07462 A24 2.12169 0.00018 0.00090 -0.00035 0.00056 2.12224 A25 2.08611 0.00009 -0.00022 0.00034 0.00012 2.08624 A26 2.14200 0.00039 0.00025 -0.00001 0.00024 2.14223 A27 2.09879 -0.00127 -0.00273 -0.00107 -0.00380 2.09500 A28 2.04061 0.00088 0.00218 0.00117 0.00336 2.04397 A29 2.03921 -0.00045 -0.00083 0.00031 -0.00052 2.03869 A30 2.04180 0.00005 0.00130 0.00084 0.00213 2.04393 A31 2.20146 0.00040 -0.00043 -0.00115 -0.00158 2.19988 A32 2.04453 0.00001 0.00022 -0.00017 0.00005 2.04458 A33 2.04620 0.00006 -0.00015 0.00001 -0.00014 2.04606 A34 2.19245 -0.00008 -0.00006 0.00016 0.00009 2.19255 D1 3.11547 0.00003 0.00240 0.00782 0.01022 3.12569 D2 -1.07484 0.00011 0.00250 0.00943 0.01193 -1.06291 D3 1.02908 0.00023 0.00268 0.01054 0.01322 1.04230 D4 -3.06457 0.00021 0.00811 0.00781 0.01594 -3.04863 D5 0.13538 0.00002 0.01321 0.00352 0.01672 0.15209 D6 -2.33150 -0.00018 0.04639 0.00130 0.04770 -2.28380 D7 0.77557 -0.00013 0.04709 0.00316 0.05025 0.82582 D8 0.75332 0.00003 0.04142 0.00550 0.04691 0.80023 D9 -2.42280 0.00009 0.04212 0.00735 0.04946 -2.37335 D10 3.09280 0.00003 -0.00073 0.00176 0.00110 3.09390 D11 -0.04494 0.00003 -0.00072 0.00145 0.00077 -0.04417 D12 -0.01641 0.00002 -0.00126 0.00008 -0.00118 -0.01758 D13 3.12904 0.00001 -0.00125 -0.00023 -0.00150 3.12754 D14 -3.07963 -0.00008 -0.00015 -0.00150 -0.00161 -3.08124 D15 0.12816 -0.00005 0.00507 -0.00322 0.00190 0.13006 D16 0.02722 -0.00001 0.00061 0.00040 0.00101 0.02823 D17 -3.04818 0.00002 0.00583 -0.00131 0.00452 -3.04366 D18 -0.00155 0.00002 0.00062 -0.00026 0.00036 -0.00118 D19 -3.13809 -0.00001 0.00003 -0.00064 -0.00061 -3.13869 D20 3.13618 0.00002 0.00063 0.00005 0.00069 3.13687 D21 -0.00036 0.00000 0.00004 -0.00032 -0.00028 -0.00064 D22 0.00978 -0.00005 0.00073 -0.00004 0.00069 0.01047 D23 3.14029 -0.00003 -0.00061 0.00045 -0.00016 3.14013 D24 -3.13687 -0.00003 0.00132 0.00033 0.00165 -3.13521 D25 -0.00636 0.00000 -0.00002 0.00083 0.00081 -0.00555 D26 -3.11877 -0.00005 0.00214 -0.00328 -0.00114 -3.11991 D27 0.02271 0.00005 0.00054 -0.00221 -0.00167 0.02104 D28 0.02765 -0.00007 0.00157 -0.00364 -0.00207 0.02559 D29 -3.11405 0.00003 -0.00003 -0.00257 -0.00260 -3.11665 D30 0.00038 0.00005 -0.00139 0.00051 -0.00088 -0.00050 D31 3.12874 0.00002 -0.00171 -0.00042 -0.00212 3.12662 D32 -3.12991 0.00002 -0.00002 0.00001 -0.00002 -3.12993 D33 -0.00155 -0.00001 -0.00035 -0.00092 -0.00126 -0.00281 D34 -0.01913 -0.00002 0.00076 -0.00071 0.00005 -0.01908 D35 3.05834 -0.00013 -0.00452 0.00088 -0.00361 3.05472 D36 3.13542 0.00001 0.00106 0.00021 0.00126 3.13669 D37 -0.07029 -0.00010 -0.00423 0.00179 -0.00240 -0.07270 D38 0.68913 -0.00028 -0.05273 0.00126 -0.05147 0.63765 D39 -2.49051 -0.00015 -0.05170 0.00115 -0.05055 -2.54107 D40 -2.39002 -0.00023 -0.04773 -0.00033 -0.04806 -2.43808 D41 0.71353 -0.00011 -0.04671 -0.00043 -0.04714 0.66639 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.116397 0.001800 NO RMS Displacement 0.032313 0.001200 NO Predicted change in Energy=-4.995502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083717 0.396743 0.011924 2 8 0 0.326943 0.539382 1.416916 3 6 0 1.211851 -0.316645 1.918774 4 6 0 1.313571 -0.187438 3.410493 5 6 0 2.580043 -0.079943 3.964798 6 6 0 2.696058 0.097503 5.330758 7 6 0 1.603800 0.174649 6.174711 8 6 0 0.337543 0.056354 5.625192 9 6 0 0.216985 -0.132656 4.261046 10 7 0 -1.141162 -0.366522 3.731686 11 8 0 -1.251838 -1.200831 2.861891 12 8 0 -2.044307 0.263013 4.233280 13 1 0 -0.551968 0.095195 6.238483 14 1 0 1.752189 0.312780 7.236139 15 7 0 4.049984 0.215104 5.914544 16 8 0 4.124089 0.346736 7.116144 17 8 0 4.987735 0.170876 5.151282 18 1 0 3.459646 -0.130954 3.337600 19 8 0 1.897914 -1.059301 1.278303 20 1 0 -0.662191 1.145646 -0.233468 21 1 0 1.003553 0.563025 -0.545967 22 1 0 -0.292028 -0.605539 -0.189793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433006 0.000000 3 C 2.327592 1.329551 0.000000 4 C 3.661158 2.340096 1.500755 0.000000 5 C 4.699371 3.457127 2.472689 1.386636 0.000000 6 C 5.933285 4.596317 3.743798 2.383250 1.382315 7 C 6.351372 4.939637 4.302092 2.802899 2.429317 8 C 5.629304 4.235920 3.826366 2.432480 2.793616 9 C 4.284047 2.924518 2.551441 1.388864 2.382138 10 N 3.989929 2.886894 2.970826 2.482127 3.739497 11 O 3.529626 2.758413 2.782268 2.812340 4.141993 12 O 4.729294 3.692034 4.036769 3.486435 4.644816 13 H 6.266184 4.921107 4.684074 3.399653 3.874249 14 H 7.414859 5.995501 5.381683 3.883062 3.397241 15 N 7.113732 5.847636 4.929902 3.730987 2.459530 16 O 8.172947 6.851032 5.994486 4.681475 3.535126 17 O 7.107279 5.983667 4.994406 4.081448 2.695855 18 H 4.768174 3.735265 2.664607 2.148055 1.081518 19 O 2.648602 2.245652 1.196839 2.376517 2.939677 20 H 1.085104 2.017352 3.206629 4.354216 5.444225 21 H 1.088573 2.076359 2.625291 4.038921 4.821383 22 H 1.089239 2.067724 2.605986 3.964191 5.077959 6 7 8 9 10 6 C 0.000000 7 C 1.382474 0.000000 8 C 2.377178 1.385415 0.000000 9 C 2.709808 2.383235 1.382444 0.000000 10 N 4.182895 3.714304 2.439417 1.476306 0.000000 11 O 4.833928 4.584910 3.426730 2.292613 1.210316 12 O 4.868563 4.133479 2.766466 2.295815 1.209786 13 H 3.372482 2.158174 1.081140 2.133884 2.616173 14 H 2.137220 1.080615 2.159196 3.377342 4.595010 15 N 1.479105 2.460312 3.727082 4.188898 5.661374 16 O 2.299781 2.695879 4.079852 4.862804 6.299695 17 O 2.299865 3.535313 4.675681 4.862582 6.314066 18 H 2.146611 3.403933 3.875008 3.371588 4.623660 19 O 4.289245 5.058058 4.751303 3.546964 3.966739 20 H 6.583088 6.866026 6.042344 4.754751 4.270657 21 H 6.133285 6.758598 6.227639 4.920370 4.874646 22 H 6.316598 6.686536 5.886298 4.504740 4.019472 11 12 13 14 15 11 O 0.000000 12 O 2.156747 0.000000 13 H 3.683867 2.505210 0.000000 14 H 5.518083 4.840766 2.520277 0.000000 15 N 6.279560 6.322130 4.614897 2.652549 0.000000 16 O 7.028103 6.809333 4.764354 2.375176 1.211059 17 O 6.786395 7.092308 5.645887 3.851691 1.209918 18 H 4.854793 5.590255 4.955735 4.279126 2.666251 19 O 3.528274 5.101129 5.651386 6.115525 5.267849 20 H 3.928725 4.758269 6.557571 7.894170 7.801829 21 H 4.451008 5.676325 6.976193 7.822036 7.151223 22 H 3.253979 4.836160 6.471578 7.756713 7.535877 16 17 18 19 20 16 O 0.000000 17 O 2.153485 0.000000 18 H 3.866144 2.390732 0.000000 19 O 6.404154 5.104929 2.746186 0.000000 20 H 8.807016 7.865581 5.601051 3.701537 0.000000 21 H 8.276018 6.963199 4.647160 2.599959 1.792151 22 H 8.589856 7.550218 5.171343 2.675266 1.790412 21 22 21 H 0.000000 22 H 1.780711 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 -3.532642 -1.807813 -0.691457 2 8 0 -2.353148 -0.996509 -0.755385 3 6 0 -1.430015 -1.282746 0.157632 4 6 0 -0.288544 -0.309793 0.105941 5 6 0 0.998492 -0.824878 0.074544 6 6 0 2.063390 0.050142 -0.030927 7 6 0 1.905398 1.421374 -0.108359 8 6 0 0.621250 1.939582 -0.065938 9 6 0 -0.446249 1.068994 0.050989 10 7 0 -1.787461 1.666098 0.206219 11 8 0 -2.536003 1.130103 0.991878 12 8 0 -2.022778 2.666476 -0.432101 13 1 0 0.438395 3.004288 -0.108697 14 1 0 2.773624 2.059745 -0.188324 15 7 0 3.433202 -0.506654 -0.067603 16 8 0 4.348904 0.282859 -0.137041 17 8 0 3.542656 -1.710857 -0.024990 18 1 0 1.163761 -1.892337 0.128386 19 8 0 -1.452415 -2.226221 0.893687 20 1 0 -4.182572 -1.441947 -1.479609 21 1 0 -3.276411 -2.853924 -0.849532 22 1 0 -4.001181 -1.687925 0.284525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9161439 0.3614412 0.2735101 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 1102.1126320597 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.06D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.93D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000374 0.000844 0.000729 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052606427 A.U. after 15 cycles NFock= 15 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 -0.000029876 -0.000047531 -0.000076107 2 8 -0.000122637 -0.000226263 0.000238549 3 6 -0.000148646 0.000154225 -0.000586078 4 6 0.000063927 -0.000020870 0.000210098 5 6 -0.000106798 -0.000081842 -0.000035628 6 6 -0.000061389 0.000125173 -0.000018980 7 6 0.000125474 -0.000093807 0.000172635 8 6 -0.000180965 0.000129111 -0.000207121 9 6 0.000022278 -0.000027186 0.000130725 10 7 0.000267410 -0.000101596 -0.000266423 11 8 0.000249635 -0.000134703 -0.000284673 12 8 -0.000003565 0.000266084 0.000383643 13 1 -0.000018879 0.000029310 -0.000017492 14 1 -0.000007233 -0.000043198 -0.000035061 15 7 -0.000046950 -0.000216470 -0.000086646 16 8 0.000056821 0.000095144 0.000037713 17 8 0.000081099 0.000078362 -0.000007594 18 1 -0.000014084 0.000015613 -0.000022671 19 8 -0.000056857 -0.000069540 0.000436316 20 1 0.000033572 0.000058777 -0.000027595 21 1 -0.000087622 0.000038172 0.000067769 22 1 -0.000014715 0.000073032 -0.000005378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586078 RMS 0.000156590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586438 RMS 0.000171119 Search for a local minimum. Step number 20 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -4.53D-05 DEPred=-5.00D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.0182D+00 4.2776D-01 Trust test= 9.07D-01 RLast= 1.43D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00115 0.00569 0.00980 0.01186 0.02146 Eigenvalues --- 0.02194 0.02351 0.02561 0.02771 0.02823 Eigenvalues --- 0.02837 0.02853 0.02864 0.03142 0.06932 Eigenvalues --- 0.10442 0.10932 0.11426 0.11935 0.15648 Eigenvalues --- 0.15926 0.15984 0.16020 0.16179 0.16226 Eigenvalues --- 0.22268 0.23130 0.24301 0.24745 0.24803 Eigenvalues --- 0.24995 0.25015 0.25189 0.25934 0.26754 Eigenvalues --- 0.28329 0.31493 0.31950 0.32289 0.32875 Eigenvalues --- 0.33329 0.33580 0.33834 0.34436 0.36077 Eigenvalues --- 0.42109 0.43243 0.48520 0.50722 0.51278 Eigenvalues --- 0.54794 0.56197 0.56600 0.58550 0.72691 Eigenvalues --- 0.90393 0.94543 0.94968 0.95009 0.98343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.59278497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08612 0.02042 -0.23769 0.07186 0.05929 Iteration 1 RMS(Cart)= 0.01811472 RMS(Int)= 0.00022150 Iteration 2 RMS(Cart)= 0.00026671 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70799 0.00005 0.00011 -0.00007 0.00003 2.70802 R2 2.05055 0.00001 -0.00005 0.00008 0.00003 2.05058 R3 2.05710 -0.00009 0.00002 -0.00032 -0.00030 2.05681 R4 2.05836 -0.00006 0.00000 -0.00006 -0.00006 2.05830 R5 2.51249 -0.00003 -0.00009 0.00019 0.00011 2.51259 R6 2.83602 0.00000 0.00036 0.00025 0.00061 2.83663 R7 2.26170 -0.00022 -0.00012 -0.00038 -0.00050 2.26120 R8 2.62036 -0.00016 -0.00020 -0.00019 -0.00040 2.61997 R9 2.62457 -0.00054 -0.00053 0.00025 -0.00028 2.62429 R10 2.61220 0.00007 0.00022 0.00015 0.00038 2.61257 R11 2.04377 0.00000 0.00000 -0.00006 -0.00007 2.04371 R12 2.61250 0.00011 0.00006 0.00003 0.00008 2.61258 R13 2.79510 0.00005 0.00013 0.00009 0.00022 2.79533 R14 2.61805 0.00015 0.00010 0.00029 0.00039 2.61844 R15 2.04207 -0.00004 -0.00005 -0.00009 -0.00014 2.04192 R16 2.61244 -0.00019 -0.00015 -0.00002 -0.00017 2.61227 R17 2.04306 0.00001 -0.00004 -0.00005 -0.00009 2.04296 R18 2.78981 -0.00041 -0.00059 0.00006 -0.00054 2.78927 R19 2.28717 0.00028 0.00006 0.00039 0.00045 2.28761 R20 2.28616 0.00030 0.00057 -0.00020 0.00038 2.28654 R21 2.28857 0.00006 0.00000 -0.00002 -0.00003 2.28854 R22 2.28641 0.00005 0.00001 0.00002 0.00003 2.28644 A1 1.84388 0.00001 0.00016 -0.00019 -0.00003 1.84385 A2 1.92181 -0.00007 0.00033 -0.00043 -0.00010 1.92171 A3 1.90891 0.00007 -0.00029 0.00033 0.00004 1.90895 A4 1.93856 -0.00006 -0.00007 -0.00042 -0.00049 1.93807 A5 1.93484 0.00001 -0.00020 0.00018 -0.00002 1.93483 A6 1.91467 0.00003 0.00007 0.00050 0.00057 1.91524 A7 2.00310 0.00031 0.00000 0.00035 0.00034 2.00344 A8 1.94429 -0.00017 -0.00031 -0.00055 -0.00086 1.94343 A9 2.18835 0.00051 0.00061 0.00093 0.00154 2.18989 A10 2.14896 -0.00033 -0.00036 -0.00036 -0.00071 2.14824 A11 2.05547 0.00043 0.00084 0.00067 0.00152 2.05700 A12 2.16350 -0.00050 -0.00101 -0.00060 -0.00160 2.16190 A13 2.06379 0.00007 0.00009 -0.00001 0.00009 2.06388 A14 2.07330 -0.00008 -0.00037 0.00001 -0.00036 2.07295 A15 2.10290 0.00002 0.00062 0.00011 0.00073 2.10363 A16 2.10698 0.00006 -0.00025 -0.00012 -0.00037 2.10661 A17 2.14611 -0.00001 0.00027 0.00007 0.00034 2.14645 A18 2.06809 -0.00005 -0.00020 -0.00019 -0.00039 2.06770 A19 2.06898 0.00005 -0.00007 0.00012 0.00005 2.06903 A20 2.06601 -0.00009 -0.00014 -0.00006 -0.00020 2.06581 A21 2.09240 0.00006 0.00016 -0.00002 0.00014 2.09254 A22 2.12472 0.00003 -0.00002 0.00009 0.00006 2.12478 A23 2.07462 -0.00013 -0.00032 -0.00005 -0.00037 2.07425 A24 2.12224 0.00010 0.00076 -0.00020 0.00056 2.12280 A25 2.08624 0.00004 -0.00045 0.00026 -0.00019 2.08604 A26 2.14223 0.00025 0.00045 0.00005 0.00050 2.14273 A27 2.09500 -0.00059 -0.00199 -0.00012 -0.00211 2.09289 A28 2.04397 0.00034 0.00144 0.00019 0.00163 2.04560 A29 2.03869 -0.00014 0.00034 0.00008 0.00042 2.03912 A30 2.04393 -0.00032 -0.00029 -0.00021 -0.00050 2.04343 A31 2.19988 0.00046 -0.00007 0.00018 0.00011 2.19999 A32 2.04458 0.00002 -0.00004 0.00013 0.00009 2.04468 A33 2.04606 0.00006 -0.00001 0.00013 0.00012 2.04618 A34 2.19255 -0.00008 0.00004 -0.00026 -0.00022 2.19233 D1 3.12569 0.00009 -0.00038 0.00338 0.00300 3.12869 D2 -1.06291 -0.00001 -0.00020 0.00254 0.00235 -1.06056 D3 1.04230 0.00003 -0.00009 0.00310 0.00302 1.04531 D4 -3.04863 -0.00005 0.00282 -0.00309 -0.00027 -3.04890 D5 0.15209 -0.00015 0.00378 -0.00339 0.00039 0.15248 D6 -2.28380 -0.00010 0.02285 0.00527 0.02812 -2.25568 D7 0.82582 -0.00008 0.02069 0.00783 0.02851 0.85433 D8 0.80023 0.00002 0.02195 0.00562 0.02757 0.82780 D9 -2.37335 0.00004 0.01979 0.00817 0.02797 -2.34538 D10 3.09390 0.00002 -0.00209 0.00203 -0.00007 3.09383 D11 -0.04417 0.00003 -0.00180 0.00228 0.00048 -0.04368 D12 -0.01758 0.00002 -0.00005 -0.00036 -0.00041 -0.01799 D13 3.12754 0.00002 0.00025 -0.00011 0.00014 3.12768 D14 -3.08124 -0.00004 0.00291 -0.00288 0.00003 -3.08121 D15 0.13006 -0.00008 0.00455 -0.00494 -0.00039 0.12967 D16 0.02823 -0.00002 0.00075 -0.00030 0.00045 0.02868 D17 -3.04366 -0.00005 0.00239 -0.00236 0.00003 -3.04363 D18 -0.00118 0.00002 -0.00015 0.00097 0.00082 -0.00037 D19 -3.13869 0.00001 -0.00010 0.00080 0.00070 -3.13799 D20 3.13687 0.00001 -0.00044 0.00071 0.00027 3.13714 D21 -0.00064 0.00001 -0.00040 0.00055 0.00015 -0.00049 D22 0.01047 -0.00006 -0.00033 -0.00087 -0.00120 0.00927 D23 3.14013 -0.00002 -0.00048 -0.00030 -0.00077 3.13936 D24 -3.13521 -0.00005 -0.00037 -0.00071 -0.00108 -3.13629 D25 -0.00555 -0.00002 -0.00052 -0.00013 -0.00066 -0.00620 D26 -3.11991 -0.00009 0.00168 -0.00280 -0.00112 -3.12103 D27 0.02104 0.00008 0.00195 -0.00192 0.00004 0.02107 D28 0.02559 -0.00010 0.00172 -0.00296 -0.00124 0.02435 D29 -3.11665 0.00008 0.00199 -0.00207 -0.00008 -3.11673 D30 -0.00050 0.00005 0.00097 0.00018 0.00116 0.00066 D31 3.12662 0.00004 -0.00011 0.00052 0.00041 3.12703 D32 -3.12993 0.00002 0.00113 -0.00040 0.00072 -3.12920 D33 -0.00281 0.00001 0.00004 -0.00006 -0.00002 -0.00283 D34 -0.01908 -0.00002 -0.00122 0.00040 -0.00082 -0.01990 D35 3.05472 -0.00001 -0.00294 0.00239 -0.00056 3.05417 D36 3.13669 -0.00001 -0.00017 0.00007 -0.00010 3.13659 D37 -0.07270 0.00000 -0.00189 0.00206 0.00017 -0.07253 D38 0.63765 -0.00012 -0.03036 -0.00251 -0.03287 0.60478 D39 -2.54107 -0.00005 -0.03062 -0.00126 -0.03187 -2.57294 D40 -2.43808 -0.00016 -0.02878 -0.00445 -0.03323 -2.47131 D41 0.66639 -0.00009 -0.02904 -0.00320 -0.03224 0.63415 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.067620 0.001800 NO RMS Displacement 0.018125 0.001200 NO Predicted change in Energy=-1.039221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092939 0.406414 0.011468 2 8 0 0.341665 0.548709 1.415549 3 6 0 1.204365 -0.327986 1.920537 4 6 0 1.310499 -0.193391 3.411798 5 6 0 2.577454 -0.081758 3.963652 6 6 0 2.694818 0.100645 5.329046 7 6 0 1.603726 0.177849 6.174571 8 6 0 0.336742 0.055821 5.627026 9 6 0 0.215214 -0.138110 4.263751 10 7 0 -1.141824 -0.376663 3.734436 11 8 0 -1.245538 -1.188494 2.842464 12 8 0 -2.050894 0.227230 4.256904 13 1 0 -0.552304 0.094793 6.240895 14 1 0 1.753372 0.319237 7.235317 15 7 0 4.049541 0.223563 5.910181 16 8 0 4.125406 0.360681 7.111044 17 8 0 4.986214 0.179085 5.145589 18 1 0 3.456576 -0.132786 3.335842 19 8 0 1.870857 -1.091578 1.284529 20 1 0 -0.630986 1.175650 -0.236910 21 1 0 1.016475 0.543629 -0.547905 22 1 0 -0.312192 -0.585363 -0.185047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433023 0.000000 3 C 2.327908 1.329608 0.000000 4 C 3.661210 2.339735 1.501079 0.000000 5 C 4.693707 3.448052 2.473928 1.386426 0.000000 6 C 5.927892 4.588414 3.744743 2.382988 1.382514 7 C 6.349690 4.937472 4.302577 2.802984 2.429754 8 C 5.631771 4.240224 3.825982 2.432601 2.794017 9 C 4.288749 2.932570 2.550515 1.388715 2.381893 10 N 3.999792 2.904185 2.966008 2.480237 3.737986 11 O 3.514227 2.751940 2.755440 2.801374 4.134875 12 O 4.759396 3.728403 4.045193 3.491431 4.647911 13 H 6.270503 4.928406 4.682961 3.399541 3.874583 14 H 7.412735 5.992935 5.382118 3.883069 3.397603 15 N 7.105135 5.835733 4.931175 3.730699 2.459520 16 O 8.164978 6.840374 5.995674 4.681359 3.535249 17 O 7.096127 5.968387 4.996044 4.081133 2.695763 18 H 4.759858 3.722180 2.667141 2.148275 1.081483 19 O 2.650596 2.246360 1.196574 2.376134 2.949019 20 H 1.085118 2.017356 3.206869 4.353930 5.433220 21 H 1.088415 2.076185 2.624542 4.038427 4.814759 22 H 1.089207 2.067742 2.607618 3.965357 5.080883 6 7 8 9 10 6 C 0.000000 7 C 1.382517 0.000000 8 C 2.377251 1.385621 0.000000 9 C 2.709297 2.383071 1.382352 0.000000 10 N 4.182156 3.714807 2.440307 1.476020 0.000000 11 O 4.834395 4.592182 3.435945 2.292850 1.210553 12 O 4.866959 4.127485 2.758156 2.295379 1.209987 13 H 3.372729 2.158648 1.081091 2.133641 2.617660 14 H 2.137282 1.080540 2.159358 3.377173 4.595934 15 N 1.479224 2.460488 3.727357 4.188508 5.660778 16 O 2.299939 2.696160 4.080346 4.862661 6.299911 17 O 2.300066 3.535538 4.675956 4.862169 6.312928 18 H 2.146539 3.404105 3.875366 3.371568 4.622082 19 O 4.296326 5.059181 4.746295 3.539212 3.948341 20 H 6.572402 6.862699 6.047831 4.764238 4.294441 21 H 6.127937 6.757984 6.231354 4.925325 4.882995 22 H 6.318064 6.685654 5.883232 4.502221 4.011756 11 12 13 14 15 11 O 0.000000 12 O 2.157200 0.000000 13 H 3.698207 2.489886 0.000000 14 H 5.528460 4.832375 2.520990 0.000000 15 N 6.280339 6.320494 4.615510 2.652835 0.000000 16 O 7.033332 6.805190 4.765377 2.375649 1.211045 17 O 6.783022 7.093163 5.646413 3.851996 1.209931 18 H 4.844359 5.595551 4.956031 4.279152 2.665673 19 O 3.485466 5.094545 5.643115 6.116869 5.279481 20 H 3.930572 4.807286 6.567831 7.890043 7.784634 21 H 4.428494 5.709207 6.982143 7.821248 7.142044 22 H 3.225015 4.838834 6.466297 7.755428 7.538625 16 17 18 19 20 16 O 0.000000 17 O 2.153365 0.000000 18 H 3.865617 2.390030 0.000000 19 O 6.414072 5.121310 2.764357 0.000000 20 H 8.790897 7.843300 5.584328 3.703284 0.000000 21 H 8.267915 6.950366 4.636282 2.600324 1.791730 22 H 8.591869 7.554678 5.177363 2.679852 1.790387 21 22 21 H 0.000000 22 H 1.780912 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 -3.523835 -1.815632 -0.707925 2 8 0 -2.340655 -1.009540 -0.770042 3 6 0 -1.434741 -1.276066 0.165982 4 6 0 -0.289615 -0.307161 0.109877 5 6 0 0.996141 -0.824899 0.078936 6 6 0 2.062552 0.048089 -0.030630 7 6 0 1.907290 1.419470 -0.111638 8 6 0 0.623910 1.940197 -0.070112 9 6 0 -0.444647 1.071612 0.050888 10 7 0 -1.785516 1.668857 0.205818 11 8 0 -2.545881 1.114631 0.967473 12 8 0 -2.009614 2.686556 -0.409110 13 1 0 0.442368 3.004950 -0.115947 14 1 0 2.776604 2.055929 -0.193988 15 7 0 3.431235 -0.511764 -0.067703 16 8 0 4.348516 0.275454 -0.141957 17 8 0 3.538345 -1.716072 -0.021829 18 1 0 1.160038 -1.892383 0.135695 19 8 0 -1.471382 -2.200799 0.924478 20 1 0 -4.156927 -1.469038 -1.518202 21 1 0 -3.267971 -2.866034 -0.833764 22 1 0 -4.011109 -1.668582 0.255045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9144374 0.3617120 0.2736946 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 1102.2384892806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.05D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.88D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000652 0.000586 0.000527 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) = -869.052616782 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 -0.000115307 -0.000004109 0.000047594 2 8 0.000042428 -0.000100259 0.000097483 3 6 -0.000015830 0.000031894 -0.000332062 4 6 -0.000028703 0.000075911 0.000170751 5 6 -0.000069526 0.000003568 0.000032406 6 6 -0.000041278 0.000014621 -0.000054894 7 6 0.000025498 -0.000008215 -0.000002508 8 6 0.000030961 0.000014827 -0.000063803 9 6 0.000103022 -0.000088746 0.000039259 10 7 0.000124516 -0.000059880 -0.000098710 11 8 -0.000073484 -0.000015185 0.000025255 12 8 -0.000094818 0.000105457 0.000095051 13 1 0.000012524 -0.000004814 0.000012204 14 1 0.000009208 -0.000017097 0.000004008 15 7 -0.000007404 -0.000071067 -0.000049121 16 8 -0.000000974 0.000033850 0.000047567 17 8 0.000040419 0.000013776 -0.000044025 18 1 0.000009926 0.000006095 -0.000012849 19 8 -0.000038243 0.000009896 0.000136511 20 1 0.000042315 0.000081280 -0.000028259 21 1 -0.000006017 -0.000014941 -0.000019262 22 1 0.000050764 -0.000006861 -0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332062 RMS 0.000071101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160149 RMS 0.000052418 Search for a local minimum. Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -1.04D-05 DEPred=-1.04D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 2.0182D+00 2.5881D-01 Trust test= 9.96D-01 RLast= 8.63D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 0 ITU= 0 Eigenvalues --- 0.00124 0.00548 0.00891 0.01168 0.02134 Eigenvalues --- 0.02179 0.02330 0.02556 0.02771 0.02807 Eigenvalues --- 0.02834 0.02850 0.02876 0.03185 0.06954 Eigenvalues --- 0.10522 0.10991 0.11431 0.11867 0.15658 Eigenvalues --- 0.15931 0.15980 0.16019 0.16194 0.16259 Eigenvalues --- 0.22266 0.23139 0.24362 0.24794 0.24868 Eigenvalues --- 0.24998 0.25048 0.25184 0.26219 0.26697 Eigenvalues --- 0.28352 0.30696 0.31959 0.32180 0.32557 Eigenvalues --- 0.33333 0.33438 0.33812 0.34457 0.35980 Eigenvalues --- 0.42719 0.44191 0.48472 0.50904 0.51284 Eigenvalues --- 0.55025 0.56253 0.56599 0.59247 0.77889 Eigenvalues --- 0.90614 0.94550 0.94910 0.94973 0.98321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.99345789D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19146 -0.24214 0.02735 0.02665 -0.00331 Iteration 1 RMS(Cart)= 0.00445154 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70802 0.00001 0.00002 0.00003 0.00004 2.70807 R2 2.05058 0.00003 0.00001 0.00007 0.00008 2.05066 R3 2.05681 0.00001 -0.00006 0.00009 0.00003 2.05684 R4 2.05830 -0.00001 -0.00004 0.00000 -0.00004 2.05827 R5 2.51259 -0.00011 -0.00009 0.00001 -0.00009 2.51251 R6 2.83663 0.00011 0.00015 0.00012 0.00026 2.83689 R7 2.26120 -0.00010 -0.00005 -0.00013 -0.00018 2.26102 R8 2.61997 -0.00006 -0.00001 -0.00016 -0.00017 2.61980 R9 2.62429 -0.00004 -0.00003 -0.00009 -0.00013 2.62417 R10 2.61257 -0.00008 0.00001 -0.00005 -0.00004 2.61253 R11 2.04371 0.00001 -0.00001 0.00003 0.00002 2.04372 R12 2.61258 -0.00006 0.00003 -0.00012 -0.00008 2.61250 R13 2.79533 0.00000 0.00002 -0.00005 -0.00003 2.79529 R14 2.61844 -0.00003 0.00005 -0.00003 0.00002 2.61846 R15 2.04192 0.00000 -0.00003 0.00003 0.00000 2.04193 R16 2.61227 -0.00004 -0.00001 -0.00007 -0.00008 2.61219 R17 2.04296 0.00000 -0.00001 -0.00001 -0.00002 2.04295 R18 2.78927 0.00004 -0.00007 0.00005 -0.00002 2.78926 R19 2.28761 0.00001 0.00003 0.00006 0.00009 2.28771 R20 2.28654 0.00016 0.00008 0.00002 0.00010 2.28664 R21 2.28854 0.00006 0.00001 0.00004 0.00005 2.28859 R22 2.28644 0.00005 0.00001 0.00005 0.00005 2.28649 A1 1.84385 0.00003 -0.00002 0.00036 0.00034 1.84419 A2 1.92171 -0.00001 -0.00014 -0.00001 -0.00015 1.92157 A3 1.90895 0.00001 0.00014 -0.00011 0.00002 1.90897 A4 1.93807 -0.00005 -0.00012 -0.00028 -0.00040 1.93767 A5 1.93483 0.00007 0.00009 0.00061 0.00070 1.93553 A6 1.91524 -0.00005 0.00006 -0.00053 -0.00048 1.91476 A7 2.00344 0.00001 0.00014 -0.00020 -0.00006 2.00338 A8 1.94343 0.00002 0.00002 -0.00031 -0.00029 1.94314 A9 2.18989 0.00010 0.00024 0.00029 0.00053 2.19043 A10 2.14824 -0.00013 -0.00026 -0.00002 -0.00028 2.14796 A11 2.05700 -0.00014 -0.00002 0.00009 0.00007 2.05707 A12 2.16190 0.00016 0.00006 -0.00010 -0.00004 2.16186 A13 2.06388 -0.00002 -0.00004 0.00003 -0.00001 2.06387 A14 2.07295 0.00004 0.00001 -0.00001 0.00000 2.07294 A15 2.10363 -0.00002 -0.00001 0.00015 0.00014 2.10376 A16 2.10661 -0.00002 0.00000 -0.00014 -0.00014 2.10647 A17 2.14645 0.00000 0.00003 0.00005 0.00008 2.14653 A18 2.06770 0.00000 -0.00005 -0.00002 -0.00006 2.06764 A19 2.06903 0.00000 0.00002 -0.00004 -0.00002 2.06901 A20 2.06581 -0.00003 -0.00005 -0.00007 -0.00012 2.06569 A21 2.09254 0.00002 0.00003 0.00004 0.00008 2.09261 A22 2.12478 0.00001 0.00002 0.00003 0.00005 2.12483 A23 2.07425 0.00003 -0.00001 0.00004 0.00003 2.07427 A24 2.12280 -0.00002 0.00003 -0.00011 -0.00008 2.12272 A25 2.08604 -0.00001 -0.00002 0.00008 0.00006 2.08610 A26 2.14273 -0.00002 0.00006 -0.00002 0.00004 2.14277 A27 2.09289 0.00013 -0.00008 0.00006 -0.00002 2.09286 A28 2.04560 -0.00010 0.00004 0.00002 0.00006 2.04566 A29 2.03912 0.00012 0.00011 0.00027 0.00038 2.03950 A30 2.04343 -0.00010 -0.00021 -0.00010 -0.00031 2.04312 A31 2.19999 -0.00002 0.00010 -0.00015 -0.00005 2.19994 A32 2.04468 -0.00002 0.00002 -0.00016 -0.00014 2.04453 A33 2.04618 0.00001 0.00004 -0.00005 -0.00001 2.04617 A34 2.19233 0.00001 -0.00005 0.00021 0.00016 2.19249 D1 3.12869 0.00008 -0.00010 0.00290 0.00280 3.13149 D2 -1.06056 0.00003 -0.00034 0.00278 0.00244 -1.05812 D3 1.04531 -0.00003 -0.00027 0.00204 0.00177 1.04709 D4 -3.04890 -0.00009 -0.00121 -0.00143 -0.00264 -3.05154 D5 0.15248 -0.00002 -0.00123 -0.00060 -0.00183 0.15066 D6 -2.25568 0.00007 0.00111 0.00509 0.00619 -2.24948 D7 0.85433 0.00006 0.00114 0.00590 0.00704 0.86137 D8 0.82780 0.00001 0.00114 0.00429 0.00543 0.83323 D9 -2.34538 0.00001 0.00117 0.00511 0.00628 -2.33910 D10 3.09383 0.00000 0.00004 0.00064 0.00068 3.09450 D11 -0.04368 0.00001 0.00015 0.00086 0.00100 -0.04268 D12 -0.01799 0.00000 0.00000 -0.00012 -0.00012 -0.01811 D13 3.12768 0.00001 0.00012 0.00009 0.00021 3.12789 D14 -3.08121 0.00000 -0.00005 -0.00110 -0.00115 -3.08236 D15 0.12967 -0.00002 -0.00046 -0.00202 -0.00249 0.12718 D16 0.02868 0.00000 -0.00002 -0.00028 -0.00030 0.02837 D17 -3.04363 -0.00002 -0.00043 -0.00121 -0.00164 -3.04527 D18 -0.00037 0.00001 0.00015 0.00054 0.00069 0.00033 D19 -3.13799 0.00002 0.00018 0.00057 0.00075 -3.13724 D20 3.13714 0.00000 0.00004 0.00032 0.00036 3.13750 D21 -0.00049 0.00000 0.00007 0.00035 0.00043 -0.00006 D22 0.00927 -0.00002 -0.00028 -0.00054 -0.00082 0.00845 D23 3.13936 -0.00001 -0.00013 -0.00032 -0.00045 3.13891 D24 -3.13629 -0.00002 -0.00032 -0.00057 -0.00089 -3.13718 D25 -0.00620 -0.00001 -0.00016 -0.00035 -0.00051 -0.00672 D26 -3.12103 -0.00004 -0.00024 -0.00131 -0.00155 -3.12259 D27 0.02107 0.00002 0.00002 -0.00110 -0.00108 0.01999 D28 0.02435 -0.00003 -0.00021 -0.00129 -0.00150 0.02285 D29 -3.11673 0.00003 0.00006 -0.00108 -0.00102 -3.11775 D30 0.00066 0.00001 0.00026 0.00012 0.00038 0.00104 D31 3.12703 0.00001 0.00024 0.00025 0.00048 3.12751 D32 -3.12920 0.00000 0.00010 -0.00010 0.00000 -3.12921 D33 -0.00283 0.00000 0.00008 0.00002 0.00010 -0.00273 D34 -0.01990 0.00000 -0.00011 0.00028 0.00017 -0.01973 D35 3.05417 0.00003 0.00028 0.00119 0.00147 3.05564 D36 3.13659 0.00000 -0.00010 0.00017 0.00007 3.13666 D37 -0.07253 0.00003 0.00030 0.00107 0.00137 -0.07116 D38 0.60478 0.00005 -0.00128 -0.00219 -0.00347 0.60131 D39 -2.57294 0.00002 -0.00115 -0.00176 -0.00291 -2.57585 D40 -2.47131 0.00002 -0.00167 -0.00306 -0.00473 -2.47604 D41 0.63415 -0.00001 -0.00154 -0.00263 -0.00417 0.62998 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.017946 0.001800 NO RMS Displacement 0.004454 0.001200 NO Predicted change in Energy=-8.416866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096392 0.408723 0.010783 2 8 0 0.343814 0.549466 1.415275 3 6 0 1.201764 -0.331323 1.921109 4 6 0 1.308955 -0.194946 3.412272 5 6 0 2.576139 -0.081939 3.963094 6 6 0 2.694350 0.101277 5.328284 7 6 0 1.603945 0.177197 6.174738 8 6 0 0.336674 0.053942 5.628108 9 6 0 0.214321 -0.140309 4.264995 10 7 0 -1.143088 -0.378272 3.736390 11 8 0 -1.247434 -1.186547 2.841201 12 8 0 -2.051928 0.223086 4.262293 13 1 0 -0.551917 0.092318 6.242657 14 1 0 1.754268 0.318892 7.235348 15 7 0 4.049382 0.226630 5.908136 16 8 0 4.125863 0.366083 7.108717 17 8 0 4.985499 0.182143 5.142821 18 1 0 3.454924 -0.132215 3.334738 19 8 0 1.864502 -1.099126 1.286431 20 1 0 -0.621489 1.183109 -0.239306 21 1 0 1.021871 0.539445 -0.546965 22 1 0 -0.314683 -0.580455 -0.186381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433047 0.000000 3 C 2.327845 1.329563 0.000000 4 C 3.661264 2.339582 1.501218 0.000000 5 C 4.691552 3.445770 2.474025 1.386337 0.000000 6 C 5.926190 4.586669 3.744835 2.382891 1.382492 7 C 6.349855 4.937510 4.302755 2.802986 2.429749 8 C 5.633644 4.241881 3.826048 2.432531 2.793910 9 C 4.291114 2.934870 2.550555 1.388649 2.381750 10 N 4.004475 2.908462 2.965768 2.480157 3.737895 11 O 3.515967 2.753013 2.752553 2.800807 4.135035 12 O 4.767083 3.735187 4.046607 3.491823 4.647748 13 H 6.273490 4.931018 4.683017 3.399477 3.874468 14 H 7.412892 5.992979 5.382302 3.883072 3.397614 15 N 7.101975 5.832774 4.931188 3.730549 2.459440 16 O 8.162054 6.837603 5.995665 4.681178 3.535153 17 O 7.091721 5.964458 4.995970 4.080927 2.695646 18 H 4.756156 3.718606 2.667343 2.148285 1.081491 19 O 2.650867 2.246542 1.196478 2.375999 2.950530 20 H 1.085160 2.017659 3.207047 4.354270 5.430040 21 H 1.088431 2.076113 2.623355 4.036992 4.810666 22 H 1.089187 2.067762 2.608293 3.966752 5.081684 6 7 8 9 10 6 C 0.000000 7 C 1.382474 0.000000 8 C 2.377136 1.385630 0.000000 9 C 2.709150 2.383062 1.382310 0.000000 10 N 4.182108 3.714872 2.440308 1.476011 0.000000 11 O 4.835466 4.593759 3.437303 2.293148 1.210602 12 O 4.866039 4.126131 2.756715 2.295202 1.210040 13 H 3.372597 2.158601 1.081082 2.133632 2.617692 14 H 2.137290 1.080541 2.159397 3.377174 4.596023 15 N 1.479206 2.460423 3.727256 4.188346 5.660753 16 O 2.299846 2.695936 4.080146 4.862443 6.299881 17 O 2.300064 3.535503 4.675843 4.861963 6.312819 18 H 2.146442 3.404036 3.875265 3.371491 4.622075 19 O 4.297231 5.058897 4.744890 3.537551 3.945571 20 H 6.569871 6.863262 6.051416 4.768515 4.303037 21 H 6.124355 6.756576 6.231912 4.926374 4.886346 22 H 6.319063 6.687226 5.885151 4.504256 4.014382 11 12 13 14 15 11 O 0.000000 12 O 2.157262 0.000000 13 H 3.699883 2.487765 0.000000 14 H 5.530379 4.830669 2.520965 0.000000 15 N 6.281673 6.319398 4.615397 2.652838 0.000000 16 O 7.035245 6.803505 4.765148 2.375442 1.211070 17 O 6.783820 7.092417 5.646298 3.852041 1.209959 18 H 4.844312 5.595714 4.955924 4.279076 2.665432 19 O 3.479813 5.093371 5.641170 6.116580 5.281239 20 H 3.936572 4.819978 6.573470 7.890599 7.779648 21 H 4.428145 5.716406 6.983960 7.819812 7.136666 22 H 3.225465 4.842974 6.468495 7.757026 7.539202 16 17 18 19 20 16 O 0.000000 17 O 2.153498 0.000000 18 H 3.865408 2.389695 0.000000 19 O 6.415575 5.123867 2.767656 0.000000 20 H 8.786257 7.836295 5.578620 3.703596 0.000000 21 H 8.262826 6.943462 4.630172 2.599285 1.791533 22 H 8.592603 7.554725 5.177753 2.680865 1.790835 21 22 21 H 0.000000 22 H 1.780610 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 -3.520517 -1.820130 -0.711877 2 8 0 -2.338144 -1.012669 -0.772089 3 6 0 -1.435881 -1.274494 0.168712 4 6 0 -0.290086 -0.306252 0.111131 5 6 0 0.995293 -0.824678 0.080075 6 6 0 2.062143 0.047672 -0.030014 7 6 0 1.907775 1.419132 -0.110642 8 6 0 0.624649 1.940514 -0.069156 9 6 0 -0.444339 1.072530 0.051869 10 7 0 -1.785138 1.670416 0.204838 11 8 0 -2.548488 1.114755 0.962529 12 8 0 -2.006495 2.689925 -0.408187 13 1 0 0.443730 3.005357 -0.115148 14 1 0 2.777444 2.055104 -0.193015 15 7 0 3.430407 -0.513087 -0.068178 16 8 0 4.347998 0.273605 -0.144548 17 8 0 3.536775 -1.717459 -0.021520 18 1 0 1.158746 -1.892238 0.136836 19 8 0 -1.474898 -2.195164 0.931865 20 1 0 -4.149709 -1.479638 -1.527815 21 1 0 -3.262297 -2.870843 -0.830220 22 1 0 -4.012992 -1.668758 0.247750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9134791 0.3618339 0.2737408 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 1102.2180671547 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 468 RedAO= T EigKep= 1.05D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.87D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000336 0.000142 0.000093 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052618296 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000049491 0.000000753 0.000011115 2 8 0.000028980 -0.000084488 0.000009158 3 6 0.000017757 0.000119792 -0.000130622 4 6 -0.000114916 -0.000017212 0.000108865 5 6 -0.000002837 0.000027918 0.000022226 6 6 -0.000001747 -0.000012200 -0.000055719 7 6 -0.000025039 0.000013515 -0.000011560 8 6 0.000063049 0.000002550 0.000021715 9 6 0.000066690 -0.000056809 0.000005984 10 7 0.000077869 -0.000034095 -0.000099349 11 8 -0.000043991 0.000037354 0.000079962 12 8 -0.000098132 0.000046470 0.000048472 13 1 0.000010105 -0.000006019 0.000006097 14 1 0.000008529 -0.000010044 -0.000002588 15 7 -0.000020415 -0.000024658 -0.000041917 16 8 0.000051080 0.000003815 0.000001110 17 8 0.000025790 -0.000000157 0.000018757 18 1 0.000004560 -0.000003432 -0.000003427 19 8 -0.000021609 -0.000019921 0.000008130 20 1 0.000027347 0.000028644 0.000013709 21 1 0.000001416 -0.000013093 -0.000013253 22 1 -0.000004996 0.000001319 0.000003135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130622 RMS 0.000045430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162626 RMS 0.000037560 Search for a local minimum. Step number 22 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -1.51D-06 DEPred=-8.42D-07 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 2.0182D+00 4.9542D-02 Trust test= 1.80D+00 RLast= 1.65D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 1 ITU= 0 0 Eigenvalues --- 0.00087 0.00498 0.00766 0.01157 0.02019 Eigenvalues --- 0.02155 0.02273 0.02553 0.02709 0.02776 Eigenvalues --- 0.02839 0.02850 0.02878 0.03190 0.07091 Eigenvalues --- 0.10411 0.10710 0.11428 0.11885 0.15654 Eigenvalues --- 0.15935 0.15978 0.16022 0.16250 0.16341 Eigenvalues --- 0.22276 0.23099 0.24244 0.24866 0.24919 Eigenvalues --- 0.24999 0.25061 0.25682 0.26561 0.27067 Eigenvalues --- 0.28721 0.30416 0.31954 0.32339 0.32637 Eigenvalues --- 0.33332 0.33429 0.33824 0.34581 0.35917 Eigenvalues --- 0.42476 0.43641 0.48317 0.50823 0.51354 Eigenvalues --- 0.55153 0.56251 0.56720 0.58471 0.79869 Eigenvalues --- 0.90108 0.94542 0.95010 0.95969 0.99267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.62992551D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88027 -0.86111 0.04370 -0.07562 0.01276 Iteration 1 RMS(Cart)= 0.00796269 RMS(Int)= 0.00004163 Iteration 2 RMS(Cart)= 0.00004925 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70807 0.00000 0.00003 -0.00003 0.00000 2.70807 R2 2.05066 -0.00001 0.00007 -0.00008 -0.00001 2.05065 R3 2.05684 0.00002 0.00003 0.00003 0.00006 2.05690 R4 2.05827 0.00000 0.00000 -0.00002 -0.00002 2.05824 R5 2.51251 -0.00009 0.00002 -0.00019 -0.00016 2.51235 R6 2.83689 0.00011 0.00021 0.00023 0.00044 2.83733 R7 2.26102 0.00000 -0.00019 0.00000 -0.00020 2.26082 R8 2.61980 0.00002 -0.00020 0.00007 -0.00012 2.61967 R9 2.62417 0.00000 -0.00012 0.00002 -0.00010 2.62407 R10 2.61253 -0.00005 0.00001 -0.00006 -0.00005 2.61248 R11 2.04372 0.00000 0.00001 -0.00001 0.00000 2.04373 R12 2.61250 -0.00001 -0.00009 0.00002 -0.00007 2.61243 R13 2.79529 0.00003 -0.00001 0.00015 0.00014 2.79543 R14 2.61846 -0.00004 0.00004 -0.00005 -0.00001 2.61845 R15 2.04193 0.00000 0.00000 -0.00003 -0.00003 2.04190 R16 2.61219 0.00002 -0.00009 0.00010 0.00001 2.61220 R17 2.04295 0.00000 -0.00002 -0.00003 -0.00005 2.04290 R18 2.78926 0.00005 -0.00002 0.00014 0.00011 2.78937 R19 2.28771 -0.00007 0.00013 -0.00008 0.00005 2.28776 R20 2.28664 0.00011 0.00007 0.00011 0.00018 2.28683 R21 2.28859 0.00001 0.00003 -0.00001 0.00002 2.28861 R22 2.28649 0.00000 0.00005 -0.00003 0.00002 2.28651 A1 1.84419 -0.00002 0.00029 -0.00021 0.00008 1.84427 A2 1.92157 0.00000 -0.00002 0.00002 0.00000 1.92157 A3 1.90897 0.00001 -0.00008 0.00008 0.00000 1.90897 A4 1.93767 -0.00001 -0.00033 -0.00006 -0.00038 1.93729 A5 1.93553 0.00003 0.00051 0.00024 0.00075 1.93628 A6 1.91476 -0.00001 -0.00034 -0.00007 -0.00042 1.91435 A7 2.00338 0.00000 -0.00006 -0.00007 -0.00014 2.00325 A8 1.94314 0.00007 -0.00040 0.00017 -0.00023 1.94291 A9 2.19043 -0.00003 0.00054 -0.00008 0.00046 2.19088 A10 2.14796 -0.00005 -0.00018 -0.00007 -0.00025 2.14771 A11 2.05707 -0.00014 0.00032 -0.00048 -0.00016 2.05691 A12 2.16186 0.00016 -0.00033 0.00052 0.00019 2.16204 A13 2.06387 -0.00002 0.00003 -0.00003 0.00000 2.06387 A14 2.07294 0.00004 -0.00006 0.00013 0.00007 2.07302 A15 2.10376 -0.00001 0.00023 0.00005 0.00028 2.10405 A16 2.10647 -0.00003 -0.00017 -0.00018 -0.00036 2.10611 A17 2.14653 -0.00001 0.00009 -0.00009 0.00000 2.14653 A18 2.06764 0.00000 -0.00007 0.00000 -0.00008 2.06756 A19 2.06901 0.00001 -0.00002 0.00009 0.00007 2.06908 A20 2.06569 0.00000 -0.00009 0.00000 -0.00010 2.06559 A21 2.09261 0.00001 0.00006 0.00003 0.00009 2.09270 A22 2.12483 0.00000 0.00004 -0.00003 0.00001 2.12484 A23 2.07427 0.00003 -0.00002 0.00012 0.00010 2.07438 A24 2.12272 -0.00002 -0.00004 -0.00005 -0.00009 2.12263 A25 2.08610 -0.00002 0.00006 -0.00007 -0.00001 2.08609 A26 2.14277 -0.00003 0.00005 -0.00012 -0.00007 2.14271 A27 2.09286 0.00008 -0.00026 0.00009 -0.00017 2.09269 A28 2.04566 -0.00005 0.00026 0.00007 0.00033 2.04599 A29 2.03950 0.00004 0.00032 0.00001 0.00033 2.03983 A30 2.04312 0.00001 -0.00015 0.00011 -0.00004 2.04308 A31 2.19994 -0.00005 -0.00015 -0.00011 -0.00026 2.19968 A32 2.04453 0.00003 -0.00012 0.00022 0.00010 2.04464 A33 2.04617 0.00003 -0.00001 0.00015 0.00013 2.04630 A34 2.19249 -0.00006 0.00013 -0.00037 -0.00024 2.19225 D1 3.13149 0.00005 0.00304 0.00276 0.00580 3.13729 D2 -1.05812 0.00003 0.00281 0.00258 0.00539 -1.05273 D3 1.04709 0.00002 0.00232 0.00256 0.00488 1.05196 D4 -3.05154 -0.00001 -0.00150 0.00014 -0.00136 -3.05290 D5 0.15066 0.00000 -0.00074 -0.00019 -0.00093 0.14972 D6 -2.24948 0.00003 0.00840 0.00265 0.01105 -2.23844 D7 0.86137 0.00003 0.00931 0.00289 0.01220 0.87356 D8 0.83323 0.00002 0.00769 0.00297 0.01066 0.84389 D9 -2.33910 0.00002 0.00860 0.00321 0.01181 -2.32729 D10 3.09450 0.00000 0.00068 0.00053 0.00120 3.09571 D11 -0.04268 0.00000 0.00096 0.00033 0.00128 -0.04140 D12 -0.01811 0.00000 -0.00017 0.00029 0.00012 -0.01799 D13 3.12789 0.00000 0.00011 0.00009 0.00020 3.12809 D14 -3.08236 0.00000 -0.00113 -0.00086 -0.00200 -3.08436 D15 0.12718 -0.00001 -0.00215 -0.00159 -0.00374 0.12344 D16 0.02837 -0.00001 -0.00021 -0.00063 -0.00085 0.02753 D17 -3.04527 -0.00002 -0.00123 -0.00136 -0.00258 -3.04785 D18 0.00033 0.00000 0.00065 0.00009 0.00074 0.00107 D19 -3.13724 0.00001 0.00065 0.00008 0.00073 -3.13651 D20 3.13750 0.00000 0.00037 0.00029 0.00066 3.13817 D21 -0.00006 0.00000 0.00037 0.00028 0.00065 0.00059 D22 0.00845 0.00000 -0.00072 -0.00015 -0.00087 0.00758 D23 3.13891 0.00000 -0.00043 -0.00021 -0.00063 3.13827 D24 -3.13718 0.00000 -0.00072 -0.00015 -0.00086 -3.13804 D25 -0.00672 -0.00001 -0.00042 -0.00020 -0.00062 -0.00734 D26 -3.12259 -0.00001 -0.00146 -0.00036 -0.00182 -3.12441 D27 0.01999 0.00000 -0.00105 -0.00036 -0.00141 0.01859 D28 0.02285 -0.00001 -0.00147 -0.00036 -0.00183 0.02102 D29 -3.11775 0.00001 -0.00105 -0.00037 -0.00142 -3.11917 D30 0.00104 0.00000 0.00031 -0.00017 0.00014 0.00118 D31 3.12751 0.00000 0.00033 0.00011 0.00043 3.12794 D32 -3.12921 0.00000 0.00001 -0.00011 -0.00010 -3.12931 D33 -0.00273 0.00000 0.00003 0.00016 0.00019 -0.00254 D34 -0.01973 0.00001 0.00015 0.00057 0.00072 -0.01902 D35 3.05564 0.00002 0.00112 0.00127 0.00239 3.05803 D36 3.13666 0.00000 0.00013 0.00030 0.00043 3.13709 D37 -0.07116 0.00002 0.00110 0.00101 0.00211 -0.06905 D38 0.60131 0.00004 -0.00618 -0.00279 -0.00897 0.59234 D39 -2.57585 0.00000 -0.00561 -0.00261 -0.00823 -2.58407 D40 -2.47604 0.00003 -0.00713 -0.00347 -0.01060 -2.48664 D41 0.62998 -0.00001 -0.00657 -0.00329 -0.00986 0.62013 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.032697 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-8.605049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101677 0.411833 0.009645 2 8 0 0.349004 0.552288 1.414183 3 6 0 1.198259 -0.335674 1.921921 4 6 0 1.306581 -0.196809 3.413007 5 6 0 2.574125 -0.081401 3.962333 6 6 0 2.693652 0.102660 5.327267 7 6 0 1.604188 0.176296 6.175079 8 6 0 0.336532 0.050794 5.629874 9 6 0 0.212842 -0.143483 4.266878 10 7 0 -1.145044 -0.380800 3.739040 11 8 0 -1.249184 -1.180634 2.836241 12 8 0 -2.054591 0.213081 4.272387 13 1 0 -0.551366 0.087721 6.245467 14 1 0 1.755459 0.318201 7.235511 15 7 0 4.049235 0.231506 5.905245 16 8 0 4.127057 0.373596 7.105441 17 8 0 4.984591 0.187457 5.138960 18 1 0 3.452468 -0.130376 3.333253 19 8 0 1.853924 -1.111150 1.289426 20 1 0 -0.604187 1.196196 -0.243519 21 1 0 1.029818 0.527803 -0.547003 22 1 0 -0.322918 -0.571929 -0.185897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433047 0.000000 3 C 2.327673 1.329477 0.000000 4 C 3.661299 2.339530 1.501451 0.000000 5 C 4.688286 3.441772 2.474054 1.386271 0.000000 6 C 5.923768 4.583860 3.744959 2.382864 1.382465 7 C 6.350244 4.937913 4.303050 2.803001 2.429697 8 C 5.636708 4.245433 3.826336 2.432447 2.793742 9 C 4.294737 2.939474 2.550844 1.388597 2.381650 10 N 4.011354 2.916812 2.965641 2.480043 3.737876 11 O 3.514316 2.753084 2.745891 2.798661 4.134500 12 O 4.781209 3.749888 4.050538 3.493425 4.648427 13 H 6.278295 4.936374 4.683321 3.399375 3.874274 14 H 7.413292 5.993394 5.382588 3.883073 3.397586 15 N 7.097452 5.827885 4.931189 3.730530 2.459424 16 O 8.158153 6.833450 5.995815 4.681294 3.535215 17 O 7.085412 5.957830 4.995930 4.080972 2.695752 18 H 4.750596 3.712189 2.667482 2.148396 1.081493 19 O 2.650978 2.246636 1.196374 2.375963 2.953558 20 H 1.085155 2.017713 3.206957 4.354502 5.424308 21 H 1.088463 2.076140 2.620983 4.035263 4.805219 22 H 1.089176 2.067752 2.610114 3.968387 5.083433 6 7 8 9 10 6 C 0.000000 7 C 1.382439 0.000000 8 C 2.377031 1.385624 0.000000 9 C 2.709138 2.383135 1.382317 0.000000 10 N 4.182318 3.715228 2.440613 1.476072 0.000000 11 O 4.837148 4.596828 3.440245 2.293452 1.210629 12 O 4.865262 4.124107 2.754374 2.295305 1.210136 13 H 3.372455 2.158521 1.081055 2.133608 2.618041 14 H 2.137301 1.080525 2.159382 3.377217 4.596393 15 N 1.479278 2.460510 3.727285 4.188409 5.661086 16 O 2.299991 2.696176 4.080390 4.862703 6.300541 17 O 2.300229 3.535646 4.675910 4.862061 6.313091 18 H 2.146207 3.403845 3.875094 3.371499 4.622174 19 O 4.299144 5.058605 4.742582 3.534791 3.940536 20 H 6.565457 6.864075 6.057528 4.775559 4.317432 21 H 6.120143 6.755727 6.233939 4.928643 4.891395 22 H 6.320581 6.688468 5.886073 4.505309 4.014667 11 12 13 14 15 11 O 0.000000 12 O 2.157228 0.000000 13 H 3.703848 2.483636 0.000000 14 H 5.534253 4.827798 2.520863 0.000000 15 N 6.283801 6.318485 4.615404 2.653023 0.000000 16 O 7.038868 6.801818 4.765388 2.375808 1.211081 17 O 6.784846 7.092369 5.646337 3.852261 1.209969 18 H 4.843098 5.597110 4.955728 4.278864 2.665001 19 O 3.467960 5.091968 5.637823 6.116262 5.284685 20 H 3.943383 4.843923 6.583194 7.891432 7.771246 21 H 4.422550 5.730545 6.987951 7.819080 7.129949 22 H 3.218977 4.846775 6.469140 7.758175 7.540772 16 17 18 19 20 16 O 0.000000 17 O 2.153384 0.000000 18 H 3.865031 2.389351 0.000000 19 O 6.418538 5.128973 2.773894 0.000000 20 H 8.778870 7.824518 5.568621 3.703522 0.000000 21 H 8.256910 6.934424 4.621560 2.595725 1.791319 22 H 8.594179 7.556482 5.180051 2.684396 1.791284 21 22 21 H 0.000000 22 H 1.780366 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 -3.515764 -1.826765 -0.716912 2 8 0 -2.333488 -1.019112 -0.776449 3 6 0 -1.437490 -1.272129 0.172593 4 6 0 -0.290864 -0.304649 0.112724 5 6 0 0.993971 -0.824228 0.081359 6 6 0 2.061620 0.047023 -0.029353 7 6 0 1.908625 1.418633 -0.109464 8 6 0 0.625973 1.941150 -0.067828 9 6 0 -0.443886 1.074198 0.052987 10 7 0 -1.784692 1.672960 0.203021 11 8 0 -2.553563 1.112671 0.951712 12 8 0 -2.001168 2.697378 -0.403721 13 1 0 0.446089 3.006141 -0.113816 14 1 0 2.778848 2.053826 -0.191779 15 7 0 3.429289 -0.515284 -0.068777 16 8 0 4.347697 0.270226 -0.147633 17 8 0 3.534580 -1.719717 -0.021028 18 1 0 1.156771 -1.891881 0.138273 19 8 0 -1.481171 -2.185308 0.944282 20 1 0 -4.137173 -1.498073 -1.543576 21 1 0 -3.255595 -2.878759 -0.818766 22 1 0 -4.017319 -1.663481 0.236023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9120220 0.3619948 0.2737679 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 1102.1737548401 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.84D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000517 0.000249 0.000163 Ang= 0.07 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) = -869.052619854 A.U. after 14 cycles NFock= 14 Conv=0.21D-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 0.000039615 0.000051354 -0.000029611 2 8 0.000032650 -0.000040922 -0.000057223 3 6 0.000000716 0.000145117 0.000050531 4 6 -0.000151638 -0.000069518 0.000019904 5 6 0.000076644 0.000027667 0.000036087 6 6 0.000048677 -0.000026047 -0.000045081 7 6 -0.000054010 0.000015785 -0.000013499 8 6 0.000081267 0.000003956 0.000073958 9 6 0.000034757 -0.000001250 -0.000022377 10 7 0.000007452 -0.000016715 -0.000045824 11 8 -0.000050211 0.000033556 0.000102691 12 8 -0.000027036 -0.000006365 0.000000370 13 1 0.000001024 -0.000002517 0.000004169 14 1 0.000013580 0.000001479 0.000004854 15 7 0.000037693 0.000019177 0.000002199 16 8 -0.000013413 -0.000024244 -0.000010387 17 8 -0.000017984 -0.000022473 -0.000024087 18 1 -0.000001817 -0.000012473 -0.000004186 19 8 0.000017558 -0.000037866 -0.000084892 20 1 -0.000013482 -0.000010923 0.000019525 21 1 -0.000002124 -0.000023838 0.000005900 22 1 -0.000059918 -0.000002937 0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151638 RMS 0.000044231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183163 RMS 0.000042879 Search for a local minimum. Step number 23 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.56D-06 DEPred=-8.61D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.0182D+00 9.6169D-02 Trust test= 1.81D+00 RLast= 3.21D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 -1 ITU= 1 0 0 Eigenvalues --- 0.00055 0.00453 0.00692 0.01130 0.02152 Eigenvalues --- 0.02183 0.02309 0.02627 0.02700 0.02792 Eigenvalues --- 0.02841 0.02849 0.02889 0.03196 0.07174 Eigenvalues --- 0.10473 0.11103 0.11477 0.11928 0.15675 Eigenvalues --- 0.15946 0.15979 0.16034 0.16267 0.16356 Eigenvalues --- 0.22274 0.23044 0.24103 0.24864 0.24949 Eigenvalues --- 0.25000 0.25070 0.25719 0.26874 0.27358 Eigenvalues --- 0.28886 0.30102 0.31971 0.32331 0.32596 Eigenvalues --- 0.33333 0.33431 0.33847 0.34777 0.36319 Eigenvalues --- 0.42338 0.43671 0.48472 0.50783 0.51340 Eigenvalues --- 0.55221 0.56212 0.56817 0.58682 0.81017 Eigenvalues --- 0.89849 0.94541 0.95062 0.95765 1.02899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.47689624D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30810 0.03951 -0.48570 0.25216 -0.11408 Iteration 1 RMS(Cart)= 0.00641410 RMS(Int)= 0.00003326 Iteration 2 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70807 0.00000 -0.00001 0.00002 0.00001 2.70808 R2 2.05065 -0.00001 0.00002 -0.00003 -0.00001 2.05063 R3 2.05690 0.00000 0.00008 -0.00007 0.00001 2.05690 R4 2.05824 0.00002 0.00005 0.00002 0.00007 2.05831 R5 2.51235 -0.00004 0.00011 -0.00013 -0.00003 2.51232 R6 2.83733 0.00008 0.00007 0.00019 0.00026 2.83759 R7 2.26082 0.00008 -0.00012 0.00004 -0.00007 2.26074 R8 2.61967 0.00009 -0.00014 0.00016 0.00002 2.61969 R9 2.62407 0.00006 -0.00004 -0.00005 -0.00009 2.62398 R10 2.61248 -0.00003 0.00000 -0.00006 -0.00005 2.61243 R11 2.04373 0.00000 0.00001 -0.00001 0.00000 2.04373 R12 2.61243 0.00001 -0.00009 0.00006 -0.00003 2.61240 R13 2.79543 -0.00002 0.00003 -0.00004 -0.00001 2.79542 R14 2.61845 -0.00006 -0.00001 -0.00008 -0.00009 2.61836 R15 2.04190 0.00001 0.00002 0.00000 0.00001 2.04191 R16 2.61220 0.00006 -0.00003 0.00009 0.00006 2.61226 R17 2.04290 0.00001 -0.00002 0.00001 -0.00001 2.04289 R18 2.78937 0.00005 0.00009 0.00001 0.00010 2.78947 R19 2.28776 -0.00008 0.00008 -0.00005 0.00003 2.28779 R20 2.28683 0.00001 -0.00001 0.00008 0.00006 2.28689 R21 2.28861 0.00000 0.00001 0.00000 0.00001 2.28862 R22 2.28651 -0.00001 0.00002 -0.00001 0.00001 2.28652 A1 1.84427 -0.00001 0.00014 -0.00009 0.00005 1.84432 A2 1.92157 0.00001 0.00019 -0.00011 0.00008 1.92165 A3 1.90897 -0.00002 -0.00022 -0.00003 -0.00025 1.90872 A4 1.93729 0.00003 -0.00012 0.00015 0.00003 1.93732 A5 1.93628 -0.00002 0.00028 -0.00012 0.00016 1.93644 A6 1.91435 0.00002 -0.00026 0.00019 -0.00007 1.91427 A7 2.00325 -0.00001 -0.00018 0.00012 -0.00006 2.00318 A8 1.94291 0.00011 -0.00033 0.00022 -0.00010 1.94281 A9 2.19088 -0.00011 0.00019 -0.00008 0.00011 2.19100 A10 2.14771 0.00000 0.00011 -0.00014 -0.00003 2.14768 A11 2.05691 -0.00014 0.00026 -0.00033 -0.00007 2.05684 A12 2.16204 0.00018 -0.00031 0.00042 0.00011 2.16215 A13 2.06387 -0.00004 0.00007 -0.00009 -0.00002 2.06385 A14 2.07302 0.00002 -0.00004 0.00005 0.00001 2.07303 A15 2.10405 -0.00001 0.00024 -0.00002 0.00023 2.10427 A16 2.10611 -0.00001 -0.00020 -0.00003 -0.00024 2.10587 A17 2.14653 0.00000 0.00002 0.00001 0.00003 2.14657 A18 2.06756 0.00001 -0.00002 0.00001 -0.00001 2.06756 A19 2.06908 -0.00002 0.00000 -0.00002 -0.00003 2.06906 A20 2.06559 0.00001 -0.00001 -0.00004 -0.00006 2.06553 A21 2.09270 0.00000 0.00001 0.00004 0.00005 2.09276 A22 2.12484 0.00000 0.00000 0.00000 0.00001 2.12485 A23 2.07438 0.00003 0.00001 0.00005 0.00007 2.07444 A24 2.12263 -0.00001 -0.00007 0.00005 -0.00002 2.12261 A25 2.08609 -0.00002 0.00006 -0.00011 -0.00005 2.08604 A26 2.14271 -0.00003 -0.00005 0.00002 -0.00003 2.14268 A27 2.09269 0.00011 -0.00020 0.00004 -0.00016 2.09253 A28 2.04599 -0.00009 0.00028 -0.00005 0.00023 2.04622 A29 2.03983 0.00004 0.00012 0.00007 0.00019 2.04002 A30 2.04308 0.00002 0.00019 -0.00019 0.00001 2.04309 A31 2.19968 -0.00006 -0.00029 0.00012 -0.00018 2.19950 A32 2.04464 -0.00002 -0.00002 -0.00007 -0.00009 2.04454 A33 2.04630 -0.00002 0.00000 -0.00005 -0.00005 2.04625 A34 2.19225 0.00004 0.00002 0.00012 0.00015 2.19239 D1 3.13729 0.00001 0.00351 0.00194 0.00545 -3.14044 D2 -1.05273 0.00004 0.00355 0.00201 0.00556 -1.04717 D3 1.05196 0.00005 0.00321 0.00215 0.00536 1.05733 D4 -3.05290 0.00002 0.00052 -0.00001 0.00050 -3.05240 D5 0.14972 0.00004 0.00093 -0.00010 0.00084 0.15056 D6 -2.23844 0.00005 0.00712 0.00165 0.00877 -2.22967 D7 0.87356 0.00003 0.00800 0.00148 0.00948 0.88304 D8 0.84389 0.00002 0.00672 0.00173 0.00845 0.85235 D9 -2.32729 0.00001 0.00760 0.00156 0.00916 -2.31813 D10 3.09571 -0.00001 0.00074 -0.00009 0.00065 3.09636 D11 -0.04140 -0.00001 0.00077 -0.00014 0.00063 -0.04077 D12 -0.01799 -0.00001 -0.00008 0.00006 -0.00002 -0.01802 D13 3.12809 0.00000 -0.00006 0.00002 -0.00004 3.12805 D14 -3.08436 0.00002 -0.00120 0.00003 -0.00117 -3.08554 D15 0.12344 0.00003 -0.00174 -0.00014 -0.00189 0.12156 D16 0.02753 0.00001 -0.00031 -0.00015 -0.00046 0.02707 D17 -3.04785 0.00002 -0.00085 -0.00032 -0.00118 -3.04903 D18 0.00107 0.00000 0.00040 0.00001 0.00041 0.00147 D19 -3.13651 0.00000 0.00032 0.00006 0.00038 -3.13613 D20 3.13817 0.00000 0.00037 0.00005 0.00043 3.13859 D21 0.00059 0.00000 0.00030 0.00010 0.00040 0.00099 D22 0.00758 0.00001 -0.00031 0.00000 -0.00031 0.00727 D23 3.13827 0.00000 -0.00026 -0.00006 -0.00032 3.13795 D24 -3.13804 0.00001 -0.00024 -0.00004 -0.00028 -3.13832 D25 -0.00734 0.00000 -0.00019 -0.00011 -0.00029 -0.00764 D26 -3.12441 0.00001 -0.00108 0.00044 -0.00063 -3.12504 D27 0.01859 -0.00001 -0.00100 0.00043 -0.00057 0.01801 D28 0.02102 0.00001 -0.00115 0.00049 -0.00066 0.02036 D29 -3.11917 -0.00001 -0.00108 0.00048 -0.00060 -3.11977 D30 0.00118 -0.00001 -0.00009 -0.00008 -0.00017 0.00101 D31 3.12794 -0.00001 0.00000 -0.00002 -0.00002 3.12792 D32 -3.12931 0.00000 -0.00014 -0.00002 -0.00016 -3.12946 D33 -0.00254 0.00000 -0.00005 0.00004 -0.00001 -0.00255 D34 -0.01902 0.00000 0.00040 0.00016 0.00056 -0.01845 D35 3.05803 0.00000 0.00091 0.00033 0.00124 3.05927 D36 3.13709 0.00000 0.00032 0.00010 0.00042 3.13750 D37 -0.06905 0.00000 0.00083 0.00027 0.00110 -0.06795 D38 0.59234 0.00005 -0.00530 -0.00172 -0.00702 0.58532 D39 -2.58407 -0.00001 -0.00491 -0.00171 -0.00662 -2.59070 D40 -2.48664 0.00005 -0.00580 -0.00189 -0.00769 -2.49433 D41 0.62013 0.00000 -0.00541 -0.00188 -0.00729 0.61284 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.026716 0.001800 NO RMS Displacement 0.006416 0.001200 NO Predicted change in Energy=-4.861458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105214 0.414272 0.008922 2 8 0 0.353839 0.555394 1.413168 3 6 0 1.196069 -0.338368 1.922395 4 6 0 1.305125 -0.197965 3.413421 5 6 0 2.572926 -0.080844 3.961822 6 6 0 2.693199 0.103853 5.326576 7 6 0 1.604309 0.176040 6.175225 8 6 0 0.336481 0.048714 5.630968 9 6 0 0.211974 -0.145655 4.268028 10 7 0 -1.146109 -0.383351 3.740728 11 8 0 -1.249560 -1.177081 2.832459 12 8 0 -2.056538 0.204342 4.279474 13 1 0 -0.551006 0.084429 6.247216 14 1 0 1.756158 0.318237 7.235541 15 7 0 4.049017 0.235010 5.903466 16 8 0 4.127393 0.378294 7.103489 17 8 0 4.983848 0.191550 5.136496 18 1 0 3.451030 -0.128988 3.332344 19 8 0 1.846062 -1.119682 1.291306 20 1 0 -0.590049 1.207215 -0.246806 21 1 0 1.035011 0.516194 -0.547719 22 1 0 -0.332270 -0.564430 -0.183782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433052 0.000000 3 C 2.327619 1.329463 0.000000 4 C 3.661316 2.339552 1.501587 0.000000 5 C 4.686166 3.438717 2.474129 1.386282 0.000000 6 C 5.922117 4.581621 3.745051 2.382857 1.382437 7 C 6.350380 4.938093 4.303236 2.803025 2.429683 8 C 5.638663 4.248160 3.826518 2.432414 2.793657 9 C 4.297081 2.943097 2.550995 1.388549 2.381607 10 N 4.016016 2.923803 2.965495 2.479930 3.737862 11 O 3.512859 2.754405 2.740941 2.796892 4.133835 12 O 4.791123 3.761497 4.053370 3.494664 4.649103 13 H 6.281380 4.940503 4.683493 3.399319 3.874183 14 H 7.413424 5.993560 5.382783 3.883104 3.397590 15 N 7.094460 5.824067 4.931227 3.730514 2.459389 16 O 8.155495 6.830140 5.995832 4.681225 3.535145 17 O 7.081150 5.952523 4.995851 4.080895 2.695664 18 H 4.747078 3.707317 2.667704 2.148543 1.081493 19 O 2.651051 2.246655 1.196334 2.376036 2.956208 20 H 1.085148 2.017749 3.206942 4.354707 5.419968 21 H 1.088466 2.076201 2.618717 4.034056 4.801832 22 H 1.089213 2.067608 2.612069 3.969286 5.085277 6 7 8 9 10 6 C 0.000000 7 C 1.382425 0.000000 8 C 2.376934 1.385574 0.000000 9 C 2.709106 2.383167 1.382348 0.000000 10 N 4.182413 3.715441 2.440853 1.476122 0.000000 11 O 4.838054 4.598869 3.442348 2.293640 1.210645 12 O 4.864825 4.122678 2.752689 2.295381 1.210170 13 H 3.372362 2.158463 1.081051 2.133603 2.618292 14 H 2.137324 1.080532 2.159347 3.377252 4.596641 15 N 1.479272 2.460473 3.727182 4.188372 5.661197 16 O 2.299924 2.696022 4.080190 4.862598 6.300642 17 O 2.300194 3.535601 4.675780 4.861966 6.313086 18 H 2.146039 3.403732 3.875005 3.371537 4.622247 19 O 4.300940 5.058656 4.740955 3.532683 3.936361 20 H 6.561990 6.864474 6.062080 4.780923 4.328918 21 H 6.117757 6.755573 6.235596 4.930198 4.894613 22 H 6.321717 6.688468 5.885108 4.504463 4.012094 11 12 13 14 15 11 O 0.000000 12 O 2.157173 0.000000 13 H 3.706745 2.480527 0.000000 14 H 5.536918 4.825759 2.520805 0.000000 15 N 6.284904 6.317918 4.615307 2.653027 0.000000 16 O 7.040776 6.800465 4.765184 2.375668 1.211085 17 O 6.785066 7.092367 5.646218 3.852275 1.209975 18 H 4.841894 5.598345 4.955635 4.278732 2.664724 19 O 3.458515 5.090430 5.635323 6.116341 5.287743 20 H 3.949898 4.862464 6.590485 7.891799 7.764790 21 H 4.417244 5.740794 6.990924 7.819103 7.126085 22 H 3.211614 4.846108 6.467349 7.758027 7.542504 16 17 18 19 20 16 O 0.000000 17 O 2.153474 0.000000 18 H 3.864755 2.388983 0.000000 19 O 6.421049 5.133275 2.779071 0.000000 20 H 8.773152 7.815359 5.561122 3.703360 0.000000 21 H 8.253655 6.928853 4.616091 2.591506 1.791334 22 H 8.595443 7.558966 5.183253 2.688739 1.791410 21 22 21 H 0.000000 22 H 1.780353 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 -3.512732 -1.830891 -0.720378 2 8 0 -2.329632 -1.024476 -0.780439 3 6 0 -1.438704 -1.270391 0.175201 4 6 0 -0.291418 -0.303584 0.113710 5 6 0 0.993061 -0.824071 0.082306 6 6 0 2.061273 0.046358 -0.029091 7 6 0 1.909295 1.418055 -0.109390 8 6 0 0.627059 1.941448 -0.067601 9 6 0 -0.443473 1.075294 0.053341 10 7 0 -1.784167 1.674791 0.201929 11 8 0 -2.556705 1.111072 0.944269 12 8 0 -1.997272 2.702921 -0.399772 13 1 0 0.447924 3.006556 -0.113701 14 1 0 2.779953 2.052631 -0.191951 15 7 0 3.428502 -0.516967 -0.069040 16 8 0 4.347349 0.267907 -0.149176 17 8 0 3.532893 -1.721451 -0.020469 18 1 0 1.155380 -1.891770 0.139723 19 8 0 -1.486441 -2.177662 0.953530 20 1 0 -4.127253 -1.512469 -1.556152 21 1 0 -3.252298 -2.884209 -0.806710 22 1 0 -4.021750 -1.655302 0.226435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9109954 0.3621094 0.2737985 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 1102.1437087661 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.81D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 0.000185 0.000149 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) = -869.052621195 A.U. after 13 cycles NFock= 13 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 0.000076321 0.000059121 -0.000037796 2 8 -0.000007267 -0.000039952 -0.000029758 3 6 0.000019543 0.000140664 0.000061911 4 6 -0.000120032 -0.000079759 -0.000023523 5 6 0.000083834 0.000024277 0.000030145 6 6 0.000052457 -0.000023136 -0.000041047 7 6 -0.000058325 0.000009333 0.000002535 8 6 0.000055501 0.000008360 0.000084699 9 6 0.000013455 0.000008472 -0.000030065 10 7 -0.000008692 0.000008339 0.000002004 11 8 -0.000054638 0.000032697 0.000076751 12 8 -0.000006910 -0.000022018 -0.000020648 13 1 0.000003995 0.000002948 -0.000002260 14 1 0.000014783 0.000004134 -0.000003616 15 7 0.000011331 0.000012746 -0.000000563 16 8 0.000025578 -0.000027639 -0.000032814 17 8 -0.000006919 -0.000018000 0.000010638 18 1 -0.000008027 -0.000013454 -0.000006733 19 8 0.000017450 -0.000036039 -0.000087799 20 1 -0.000024411 -0.000019129 0.000019311 21 1 -0.000009321 -0.000031930 0.000013852 22 1 -0.000069707 -0.000000035 0.000014776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140664 RMS 0.000042462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140784 RMS 0.000037474 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 16 17 18 19 20 21 22 23 24 DE= -1.34D-06 DEPred=-4.86D-07 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.0182D+00 7.5397D-02 Trust test= 2.76D+00 RLast= 2.51D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 0 ITU= -1 1 0 0 Eigenvalues --- 0.00054 0.00384 0.00627 0.01183 0.02151 Eigenvalues --- 0.02219 0.02289 0.02620 0.02692 0.02793 Eigenvalues --- 0.02843 0.02851 0.02893 0.03254 0.07314 Eigenvalues --- 0.10473 0.11441 0.11678 0.12022 0.15696 Eigenvalues --- 0.15939 0.15976 0.16021 0.16296 0.16355 Eigenvalues --- 0.22013 0.22642 0.23428 0.24865 0.24970 Eigenvalues --- 0.25019 0.25112 0.25609 0.26980 0.27243 Eigenvalues --- 0.28746 0.29869 0.32017 0.32296 0.32524 Eigenvalues --- 0.33337 0.33408 0.33863 0.34888 0.35982 Eigenvalues --- 0.40895 0.43011 0.48512 0.50819 0.51286 Eigenvalues --- 0.53814 0.56176 0.56657 0.59393 0.73623 Eigenvalues --- 0.89662 0.94541 0.95143 0.95359 1.00731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.31182994D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12134 -0.69775 -0.71196 0.16229 0.12609 Iteration 1 RMS(Cart)= 0.00929515 RMS(Int)= 0.00008154 Iteration 2 RMS(Cart)= 0.00008467 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70808 0.00000 -0.00001 0.00002 0.00001 2.70809 R2 2.05063 -0.00001 -0.00004 0.00002 -0.00002 2.05061 R3 2.05690 -0.00001 0.00006 -0.00010 -0.00004 2.05686 R4 2.05831 0.00002 0.00009 0.00011 0.00019 2.05851 R5 2.51232 -0.00003 -0.00009 -0.00005 -0.00014 2.51218 R6 2.83759 0.00005 0.00032 0.00009 0.00042 2.83801 R7 2.26074 0.00008 -0.00005 0.00000 -0.00005 2.26070 R8 2.61969 0.00010 0.00007 0.00013 0.00020 2.61989 R9 2.62398 0.00007 -0.00007 0.00000 -0.00007 2.62391 R10 2.61243 -0.00001 -0.00012 -0.00003 -0.00014 2.61228 R11 2.04373 -0.00001 0.00001 -0.00002 -0.00001 2.04372 R12 2.61240 0.00003 -0.00004 0.00008 0.00003 2.61243 R13 2.79542 0.00001 0.00003 0.00003 0.00006 2.79548 R14 2.61836 -0.00004 -0.00017 -0.00006 -0.00022 2.61813 R15 2.04191 0.00000 0.00002 -0.00001 0.00001 2.04191 R16 2.61226 0.00006 0.00012 0.00007 0.00019 2.61245 R17 2.04289 0.00000 -0.00001 0.00000 -0.00002 2.04287 R18 2.78947 0.00005 0.00023 0.00007 0.00030 2.78977 R19 2.28779 -0.00006 -0.00003 0.00003 0.00000 2.28779 R20 2.28689 -0.00002 0.00007 -0.00003 0.00004 2.28693 R21 2.28862 -0.00002 0.00001 -0.00002 -0.00001 2.28861 R22 2.28652 -0.00002 0.00000 -0.00001 -0.00001 2.28651 A1 1.84432 -0.00001 -0.00001 0.00011 0.00011 1.84442 A2 1.92165 0.00001 0.00014 0.00001 0.00015 1.92180 A3 1.90872 -0.00002 -0.00029 -0.00026 -0.00054 1.90818 A4 1.93732 0.00004 0.00005 0.00032 0.00037 1.93768 A5 1.93644 -0.00003 0.00030 -0.00029 0.00001 1.93645 A6 1.91427 0.00002 -0.00019 0.00010 -0.00010 1.91418 A7 2.00318 -0.00004 -0.00015 -0.00009 -0.00024 2.00294 A8 1.94281 0.00009 -0.00002 0.00005 0.00003 1.94284 A9 2.19100 -0.00010 -0.00003 0.00005 0.00003 2.19102 A10 2.14768 0.00001 0.00003 -0.00010 -0.00007 2.14761 A11 2.05684 -0.00011 -0.00036 -0.00009 -0.00045 2.05638 A12 2.16215 0.00014 0.00041 0.00017 0.00058 2.16273 A13 2.06385 -0.00003 -0.00002 -0.00008 -0.00011 2.06374 A14 2.07303 0.00002 0.00009 0.00007 0.00016 2.07319 A15 2.10427 -0.00001 0.00024 -0.00006 0.00018 2.10446 A16 2.10587 -0.00001 -0.00033 -0.00001 -0.00034 2.10553 A17 2.14657 -0.00001 -0.00003 -0.00002 -0.00004 2.14652 A18 2.06756 0.00001 0.00003 0.00003 0.00005 2.06761 A19 2.06906 -0.00001 0.00000 -0.00001 -0.00001 2.06905 A20 2.06553 0.00001 -0.00005 -0.00003 -0.00008 2.06545 A21 2.09276 -0.00001 0.00006 0.00001 0.00007 2.09282 A22 2.12485 0.00000 -0.00001 0.00002 0.00001 2.12486 A23 2.07444 0.00003 0.00016 0.00006 0.00022 2.07466 A24 2.12261 0.00000 -0.00010 0.00005 -0.00005 2.12256 A25 2.08604 -0.00002 -0.00005 -0.00011 -0.00016 2.08588 A26 2.14268 -0.00002 -0.00013 0.00001 -0.00013 2.14255 A27 2.09253 0.00010 0.00002 0.00019 0.00021 2.09274 A28 2.04622 -0.00008 0.00017 -0.00017 0.00000 2.04622 A29 2.04002 0.00004 0.00019 0.00021 0.00040 2.04042 A30 2.04309 0.00003 0.00014 -0.00011 0.00004 2.04312 A31 2.19950 -0.00007 -0.00031 -0.00010 -0.00042 2.19908 A32 2.04454 0.00001 -0.00003 0.00002 -0.00001 2.04453 A33 2.04625 0.00000 -0.00001 0.00005 0.00004 2.04629 A34 2.19239 -0.00002 0.00004 -0.00008 -0.00003 2.19236 D1 -3.14044 0.00000 0.00739 0.00505 0.01244 -3.12801 D2 -1.04717 0.00004 0.00752 0.00550 0.01302 -1.03415 D3 1.05733 0.00005 0.00719 0.00546 0.01265 1.06997 D4 -3.05240 0.00003 0.00079 0.00019 0.00098 -3.05142 D5 0.15056 0.00003 0.00102 0.00016 0.00118 0.15174 D6 -2.22967 0.00002 0.00918 0.00112 0.01030 -2.21937 D7 0.88304 0.00001 0.01017 0.00104 0.01120 0.89424 D8 0.85235 0.00002 0.00895 0.00116 0.01011 0.86246 D9 -2.31813 0.00000 0.00994 0.00108 0.01101 -2.30712 D10 3.09636 -0.00001 0.00105 0.00001 0.00106 3.09742 D11 -0.04077 -0.00001 0.00090 0.00007 0.00097 -0.03979 D12 -0.01802 0.00000 0.00011 0.00009 0.00020 -0.01782 D13 3.12805 0.00000 -0.00004 0.00015 0.00011 3.12816 D14 -3.08554 0.00002 -0.00183 0.00000 -0.00183 -3.08737 D15 0.12156 0.00003 -0.00293 -0.00044 -0.00337 0.11818 D16 0.02707 0.00000 -0.00085 -0.00008 -0.00093 0.02614 D17 -3.04903 0.00001 -0.00195 -0.00052 -0.00247 -3.05150 D18 0.00147 0.00000 0.00047 0.00002 0.00049 0.00196 D19 -3.13613 0.00000 0.00043 0.00007 0.00050 -3.13563 D20 3.13859 0.00000 0.00062 -0.00004 0.00058 3.13917 D21 0.00099 0.00000 0.00058 0.00001 0.00059 0.00158 D22 0.00727 0.00001 -0.00033 -0.00014 -0.00046 0.00681 D23 3.13795 0.00000 -0.00040 0.00009 -0.00031 3.13764 D24 -3.13832 0.00001 -0.00029 -0.00019 -0.00048 -3.13880 D25 -0.00764 0.00000 -0.00037 0.00004 -0.00033 -0.00796 D26 -3.12504 0.00001 -0.00089 0.00025 -0.00064 -3.12568 D27 0.01801 -0.00001 -0.00093 0.00031 -0.00062 0.01740 D28 0.02036 0.00002 -0.00093 0.00030 -0.00062 0.01974 D29 -3.11977 0.00000 -0.00097 0.00036 -0.00060 -3.12037 D30 0.00101 0.00000 -0.00039 0.00014 -0.00025 0.00076 D31 3.12792 0.00000 -0.00003 0.00015 0.00012 3.12804 D32 -3.12946 0.00000 -0.00031 -0.00009 -0.00040 -3.12987 D33 -0.00255 0.00000 0.00005 -0.00008 -0.00003 -0.00258 D34 -0.01845 0.00000 0.00099 -0.00003 0.00095 -0.01750 D35 3.05927 0.00000 0.00205 0.00041 0.00246 3.06174 D36 3.13750 0.00000 0.00064 -0.00005 0.00059 3.13809 D37 -0.06795 0.00000 0.00171 0.00039 0.00210 -0.06586 D38 0.58532 0.00003 -0.00653 -0.00127 -0.00780 0.57752 D39 -2.59070 -0.00001 -0.00605 -0.00115 -0.00720 -2.59790 D40 -2.49433 0.00004 -0.00756 -0.00169 -0.00925 -2.50358 D41 0.61284 0.00000 -0.00708 -0.00157 -0.00866 0.60418 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.041096 0.001800 NO RMS Displacement 0.009301 0.001200 NO Predicted change in Energy=-6.053516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109780 0.416712 0.007663 2 8 0 0.359518 0.559056 1.411597 3 6 0 1.193731 -0.340977 1.922781 4 6 0 1.303125 -0.199079 3.413863 5 6 0 2.571280 -0.079379 3.961150 6 6 0 2.692635 0.105452 5.325713 7 6 0 1.604485 0.174786 6.175574 8 6 0 0.336513 0.044876 5.632566 9 6 0 0.210765 -0.148837 4.269543 10 7 0 -1.147956 -0.386162 3.743273 11 8 0 -1.251525 -1.171950 2.828137 12 8 0 -2.058937 0.194226 4.289011 13 1 0 -0.550403 0.078409 6.249744 14 1 0 1.757074 0.316949 7.235792 15 7 0 4.048770 0.239992 5.901155 16 8 0 4.128042 0.384014 7.101026 17 8 0 4.982934 0.198352 5.133279 18 1 0 3.449017 -0.125717 3.331035 19 8 0 1.837554 -1.128714 1.293404 20 1 0 -0.568302 1.222878 -0.252769 21 1 0 1.042207 0.495863 -0.548239 22 1 0 -0.348182 -0.553572 -0.180562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433059 0.000000 3 C 2.327385 1.329391 0.000000 4 C 3.661348 2.339708 1.501808 0.000000 5 C 4.683497 3.435071 2.474070 1.386387 0.000000 6 C 5.920277 4.579247 3.745125 2.382992 1.382361 7 C 6.351047 4.938936 4.303601 2.803148 2.429602 8 C 5.641737 4.252234 3.827036 2.432385 2.793430 9 C 4.300426 2.948067 2.551554 1.388511 2.381588 10 N 4.022597 2.933024 2.966434 2.480183 3.738222 11 O 3.511705 2.756525 2.736688 2.795674 4.134159 12 O 4.804453 3.776445 4.057749 3.496288 4.649867 13 H 6.286005 4.946377 4.684068 3.399233 3.873946 14 H 7.414133 5.994417 5.383150 3.883232 3.397541 15 N 7.090847 5.819666 4.931149 3.730679 2.459388 16 O 8.152502 6.826567 5.995833 4.681380 3.535118 17 O 7.075821 5.946176 4.995621 4.081095 2.695755 18 H 4.742313 3.701103 2.667552 2.148743 1.081488 19 O 2.650788 2.246581 1.196309 2.376170 2.959109 20 H 1.085137 2.017826 3.206777 4.355272 5.413868 21 H 1.088445 2.076298 2.613275 4.031039 4.796203 22 H 1.089316 2.067304 2.616628 3.971444 5.089390 6 7 8 9 10 6 C 0.000000 7 C 1.382441 0.000000 8 C 2.376793 1.385456 0.000000 9 C 2.709214 2.383305 1.382450 0.000000 10 N 4.182815 3.715734 2.441079 1.476281 0.000000 11 O 4.840046 4.601720 3.444902 2.294059 1.210646 12 O 4.864162 4.120699 2.750568 2.295565 1.210192 13 H 3.372219 2.158317 1.081042 2.133591 2.618261 14 H 2.137383 1.080535 2.159248 3.377375 4.596874 15 N 1.479302 2.460506 3.727072 4.188511 5.661668 16 O 2.299940 2.696030 4.080084 4.862745 6.301098 17 O 2.300245 3.535655 4.675690 4.862117 6.313603 18 H 2.145762 3.403528 3.874769 3.371589 4.622763 19 O 4.302772 5.058559 4.739068 3.530440 3.932749 20 H 6.557577 6.866083 6.069888 4.789557 4.346650 21 H 6.113890 6.754918 6.237287 4.931325 4.898149 22 H 6.324551 6.689086 5.883825 4.503295 4.008010 11 12 13 14 15 11 O 0.000000 12 O 2.156966 0.000000 13 H 3.709766 2.476603 0.000000 14 H 5.540389 4.822917 2.520644 0.000000 15 N 6.287301 6.317055 4.615194 2.653120 0.000000 16 O 7.044029 6.798688 4.765074 2.375742 1.211081 17 O 6.786744 7.092303 5.646123 3.852375 1.209971 18 H 4.841757 5.599790 4.955390 4.278522 2.664387 19 O 3.449592 5.089840 5.632476 6.116240 5.290954 20 H 3.961563 4.889568 6.602484 7.893455 7.755914 21 H 4.409391 5.753874 6.994516 7.818835 7.120363 22 H 3.201670 4.843858 6.464451 7.758364 7.546536 16 17 18 19 20 16 O 0.000000 17 O 2.153448 0.000000 18 H 3.864418 2.388724 0.000000 19 O 6.423640 5.138011 2.784736 0.000000 20 H 8.765708 7.802268 5.549884 3.702537 0.000000 21 H 8.249009 6.920802 4.607371 2.581371 1.791534 22 H 8.598672 7.564594 5.189710 2.698297 1.791491 21 22 21 H 0.000000 22 H 1.780360 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 -3.509021 -1.836875 -0.723376 2 8 0 -2.325232 -1.031554 -0.784700 3 6 0 -1.439984 -1.268727 0.178298 4 6 0 -0.292271 -0.302204 0.114939 5 6 0 0.991883 -0.823751 0.083216 6 6 0 2.060829 0.045602 -0.028590 7 6 0 1.910098 1.417478 -0.108454 8 6 0 0.628418 1.941892 -0.066327 9 6 0 -0.443110 1.076752 0.054205 10 7 0 -1.783664 1.677651 0.199953 11 8 0 -2.561429 1.110458 0.934144 12 8 0 -1.992040 2.710041 -0.396131 13 1 0 0.450225 3.007161 -0.112191 14 1 0 2.781280 2.051332 -0.191082 15 7 0 3.427534 -0.519003 -0.069514 16 8 0 4.347023 0.265005 -0.150685 17 8 0 3.530908 -1.723560 -0.020665 18 1 0 1.153573 -1.891533 0.140782 19 8 0 -1.492088 -2.169068 0.964317 20 1 0 -4.113069 -1.535450 -1.572959 21 1 0 -3.247671 -2.891694 -0.784745 22 1 0 -4.029622 -1.641932 0.213417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9094495 0.3622558 0.2737902 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 1102.0549624403 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.78D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 0.000233 0.000168 Ang= 0.07 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) = -869.052622625 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098582 0.000051250 -0.000065649 2 8 -0.000062845 -0.000025984 0.000009050 3 6 0.000002512 0.000110171 0.000091583 4 6 -0.000038146 -0.000080931 -0.000072560 5 6 0.000070447 -0.000005056 0.000005063 6 6 0.000047352 -0.000006730 -0.000013520 7 6 -0.000022525 -0.000003361 0.000025190 8 6 -0.000003795 0.000015565 0.000061638 9 6 -0.000033911 0.000048554 -0.000025747 10 7 -0.000015106 0.000017273 0.000018625 11 8 0.000007718 0.000004939 0.000022007 12 8 0.000028108 -0.000010031 -0.000003185 13 1 0.000006797 0.000016494 -0.000007298 14 1 0.000017941 0.000002189 -0.000008283 15 7 0.000014904 0.000000245 0.000011088 16 8 0.000015361 -0.000028756 -0.000034829 17 8 -0.000008899 -0.000017336 -0.000008231 18 1 -0.000011017 -0.000017287 -0.000013630 19 8 0.000018501 -0.000038609 -0.000054996 20 1 -0.000042560 -0.000033876 0.000022439 21 1 -0.000022715 -0.000023007 0.000026505 22 1 -0.000066703 0.000024284 0.000014741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110171 RMS 0.000037766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067994 RMS 0.000020049 Search for a local minimum. Step number 25 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 17 18 19 20 21 22 23 24 25 DE= -1.43D-06 DEPred=-6.05D-07 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 2.0182D+00 1.0632D-01 Trust test= 2.36D+00 RLast= 3.54D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 1 ITU= 0 -1 1 0 0 Eigenvalues --- 0.00096 0.00311 0.00598 0.01238 0.02156 Eigenvalues --- 0.02216 0.02357 0.02583 0.02756 0.02821 Eigenvalues --- 0.02842 0.02856 0.02921 0.03316 0.07287 Eigenvalues --- 0.10517 0.11377 0.11820 0.12069 0.15698 Eigenvalues --- 0.15877 0.15979 0.16021 0.16316 0.16373 Eigenvalues --- 0.21582 0.22625 0.23361 0.24876 0.24977 Eigenvalues --- 0.25050 0.25158 0.25608 0.26787 0.27356 Eigenvalues --- 0.28966 0.30863 0.32036 0.32374 0.32599 Eigenvalues --- 0.33345 0.33424 0.33849 0.34986 0.35166 Eigenvalues --- 0.39415 0.42900 0.48492 0.50760 0.51123 Eigenvalues --- 0.53300 0.56214 0.56583 0.60318 0.68069 Eigenvalues --- 0.89274 0.94547 0.94974 0.95206 0.99548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.04370338D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12523 -1.59005 0.71885 0.96624 -0.22027 Iteration 1 RMS(Cart)= 0.01349283 RMS(Int)= 0.00013570 Iteration 2 RMS(Cart)= 0.00014882 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70809 0.00001 0.00000 0.00003 0.00003 2.70812 R2 2.05061 -0.00001 0.00004 -0.00006 -0.00002 2.05059 R3 2.05686 -0.00002 -0.00005 0.00002 -0.00003 2.05683 R4 2.05851 0.00000 -0.00007 -0.00005 -0.00012 2.05839 R5 2.51218 0.00001 0.00012 -0.00014 -0.00002 2.51217 R6 2.83801 -0.00003 -0.00060 0.00011 -0.00049 2.83751 R7 2.26070 0.00007 0.00021 0.00003 0.00024 2.26093 R8 2.61989 0.00005 0.00005 0.00003 0.00008 2.61997 R9 2.62391 0.00002 0.00017 -0.00014 0.00003 2.62394 R10 2.61228 0.00002 0.00009 -0.00008 0.00001 2.61230 R11 2.04372 0.00000 0.00000 0.00001 0.00001 2.04373 R12 2.61243 0.00005 0.00007 0.00003 0.00010 2.61254 R13 2.79548 -0.00001 -0.00008 -0.00001 -0.00010 2.79538 R14 2.61813 0.00001 0.00012 -0.00005 0.00008 2.61821 R15 2.04191 0.00000 0.00001 0.00000 0.00001 2.04192 R16 2.61245 0.00004 -0.00009 0.00003 -0.00006 2.61239 R17 2.04287 0.00000 0.00004 0.00000 0.00005 2.04292 R18 2.78977 -0.00002 -0.00019 -0.00005 -0.00024 2.78953 R19 2.28779 -0.00001 -0.00006 -0.00008 -0.00014 2.28765 R20 2.28693 -0.00004 -0.00020 0.00011 -0.00009 2.28684 R21 2.28861 -0.00003 -0.00002 0.00002 0.00000 2.28861 R22 2.28651 -0.00002 -0.00002 0.00000 -0.00002 2.28649 A1 1.84442 -0.00001 -0.00004 -0.00021 -0.00025 1.84417 A2 1.92180 0.00000 -0.00013 -0.00001 -0.00014 1.92166 A3 1.90818 -0.00002 0.00030 0.00005 0.00035 1.90853 A4 1.93768 0.00005 0.00020 0.00008 0.00028 1.93796 A5 1.93645 -0.00005 -0.00064 0.00002 -0.00062 1.93583 A6 1.91418 0.00002 0.00030 0.00006 0.00036 1.91454 A7 2.00294 -0.00001 0.00015 0.00019 0.00034 2.00328 A8 1.94284 0.00002 0.00026 0.00016 0.00042 1.94326 A9 2.19102 -0.00003 -0.00039 -0.00002 -0.00041 2.19061 A10 2.14761 0.00001 0.00016 -0.00013 0.00003 2.14764 A11 2.05638 0.00002 0.00018 -0.00024 -0.00005 2.05633 A12 2.16273 -0.00001 -0.00023 0.00023 0.00000 2.16274 A13 2.06374 0.00000 0.00001 0.00000 0.00000 2.06375 A14 2.07319 -0.00001 -0.00005 0.00001 -0.00005 2.07314 A15 2.10446 -0.00001 -0.00049 -0.00002 -0.00051 2.10395 A16 2.10553 0.00002 0.00054 0.00001 0.00055 2.10609 A17 2.14652 0.00000 -0.00004 0.00000 -0.00005 2.14648 A18 2.06761 0.00000 0.00006 -0.00002 0.00004 2.06765 A19 2.06905 0.00000 -0.00002 0.00002 0.00000 2.06905 A20 2.06545 0.00001 0.00012 -0.00001 0.00011 2.06556 A21 2.09282 -0.00001 -0.00012 0.00001 -0.00010 2.09272 A22 2.12486 0.00000 0.00000 0.00000 -0.00001 2.12485 A23 2.07466 -0.00001 -0.00014 0.00000 -0.00015 2.07451 A24 2.12256 0.00002 0.00006 0.00002 0.00009 2.12264 A25 2.08588 -0.00001 0.00007 -0.00002 0.00006 2.08594 A26 2.14255 0.00002 0.00008 0.00002 0.00010 2.14265 A27 2.09274 -0.00003 0.00039 -0.00014 0.00025 2.09299 A28 2.04622 0.00001 -0.00057 0.00011 -0.00046 2.04576 A29 2.04042 -0.00003 -0.00038 -0.00019 -0.00058 2.03984 A30 2.04312 0.00002 -0.00004 0.00007 0.00003 2.04315 A31 2.19908 0.00001 0.00039 0.00011 0.00051 2.19959 A32 2.04453 0.00001 0.00003 0.00000 0.00003 2.04457 A33 2.04629 -0.00001 -0.00002 -0.00003 -0.00005 2.04624 A34 2.19236 0.00000 0.00000 0.00002 0.00002 2.19238 D1 -3.12801 -0.00003 -0.01014 0.00142 -0.00872 -3.13673 D2 -1.03415 0.00003 -0.01000 0.00139 -0.00861 -1.04276 D3 1.06997 0.00005 -0.00952 0.00149 -0.00803 1.06195 D4 -3.05142 0.00002 -0.00019 -0.00076 -0.00094 -3.05236 D5 0.15174 -0.00001 -0.00078 -0.00095 -0.00173 0.15001 D6 -2.21937 -0.00003 -0.01843 -0.00103 -0.01946 -2.23883 D7 0.89424 -0.00004 -0.02003 -0.00131 -0.02134 0.87291 D8 0.86246 0.00000 -0.01787 -0.00084 -0.01871 0.84375 D9 -2.30712 -0.00001 -0.01947 -0.00112 -0.02059 -2.32770 D10 3.09742 -0.00001 -0.00157 -0.00017 -0.00174 3.09568 D11 -0.03979 -0.00001 -0.00154 -0.00024 -0.00178 -0.04157 D12 -0.01782 0.00000 -0.00006 0.00009 0.00003 -0.01778 D13 3.12816 0.00000 -0.00003 0.00002 -0.00001 3.12815 D14 -3.08737 0.00002 0.00273 0.00021 0.00294 -3.08443 D15 0.11818 0.00003 0.00458 0.00037 0.00495 0.12314 D16 0.02614 0.00001 0.00113 -0.00007 0.00105 0.02719 D17 -3.05150 0.00002 0.00298 0.00008 0.00306 -3.04843 D18 0.00196 -0.00001 -0.00093 -0.00008 -0.00102 0.00094 D19 -3.13563 -0.00001 -0.00087 -0.00010 -0.00097 -3.13659 D20 3.13917 0.00000 -0.00097 -0.00001 -0.00097 3.13819 D21 0.00158 0.00000 -0.00090 -0.00002 -0.00092 0.00066 D22 0.00681 0.00001 0.00086 0.00005 0.00091 0.00772 D23 3.13764 0.00000 0.00081 -0.00013 0.00068 3.13832 D24 -3.13880 0.00001 0.00080 0.00006 0.00086 -3.13794 D25 -0.00796 0.00001 0.00074 -0.00011 0.00063 -0.00733 D26 -3.12568 0.00002 0.00186 0.00020 0.00207 -3.12361 D27 0.01740 0.00000 0.00157 0.00021 0.00178 0.01918 D28 0.01974 0.00001 0.00192 0.00019 0.00212 0.02185 D29 -3.12037 0.00000 0.00163 0.00019 0.00182 -3.11854 D30 0.00076 0.00000 0.00020 -0.00002 0.00017 0.00093 D31 3.12804 0.00000 -0.00017 -0.00006 -0.00023 3.12782 D32 -3.12987 0.00000 0.00025 0.00015 0.00041 -3.12946 D33 -0.00258 0.00000 -0.00011 0.00012 0.00001 -0.00257 D34 -0.01750 -0.00001 -0.00120 0.00004 -0.00116 -0.01866 D35 3.06174 -0.00002 -0.00297 -0.00012 -0.00310 3.05864 D36 3.13809 0.00000 -0.00084 0.00007 -0.00077 3.13733 D37 -0.06586 -0.00002 -0.00262 -0.00009 -0.00270 -0.06856 D38 0.57752 0.00001 0.01524 0.00148 0.01672 0.59424 D39 -2.59790 -0.00001 0.01430 0.00123 0.01553 -2.58237 D40 -2.50358 0.00002 0.01697 0.00163 0.01861 -2.48497 D41 0.60418 0.00000 0.01603 0.00138 0.01741 0.62159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.054775 0.001800 NO RMS Displacement 0.013490 0.001200 NO Predicted change in Energy=-5.270909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101954 0.411608 0.009062 2 8 0 0.348766 0.552344 1.413691 3 6 0 1.198682 -0.334696 1.921689 4 6 0 1.306222 -0.196529 3.412994 5 6 0 2.573895 -0.080486 3.962292 6 6 0 2.693612 0.103000 5.327187 7 6 0 1.604204 0.175630 6.175251 8 6 0 0.336665 0.049501 5.630241 9 6 0 0.212690 -0.144098 4.267073 10 7 0 -1.145481 -0.381307 3.739690 11 8 0 -1.250178 -1.181988 2.837785 12 8 0 -2.054730 0.213379 4.272666 13 1 0 -0.551178 0.085512 6.245988 14 1 0 1.755556 0.317173 7.235732 15 7 0 4.049170 0.232397 5.905029 16 8 0 4.127023 0.373118 7.105386 17 8 0 4.984366 0.189896 5.138474 18 1 0 3.452143 -0.128703 3.333018 19 8 0 1.855400 -1.109302 1.289104 20 1 0 -0.597288 1.201203 -0.246087 21 1 0 1.031689 0.518415 -0.546687 22 1 0 -0.331060 -0.568890 -0.184840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433075 0.000000 3 C 2.327643 1.329383 0.000000 4 C 3.661536 2.339817 1.501548 0.000000 5 C 4.688355 3.441953 2.473842 1.386431 0.000000 6 C 5.924051 4.584285 3.744838 2.383003 1.382367 7 C 6.350931 4.938673 4.303216 2.803098 2.429626 8 C 5.637718 4.246445 3.826753 2.432438 2.793592 9 C 4.295547 2.940295 2.551339 1.388529 2.381644 10 N 4.012778 2.918005 2.966884 2.480266 3.738155 11 O 3.517027 2.755463 2.748463 2.799496 4.135380 12 O 4.782144 3.750391 4.051193 3.493288 4.648318 13 H 6.279503 4.937502 4.683817 3.399314 3.874133 14 H 7.414046 5.994208 5.382759 3.883184 3.397532 15 N 7.097539 5.828162 4.930910 3.730681 2.459382 16 O 8.158460 6.833940 5.995573 4.681364 3.535110 17 O 7.085053 5.957698 4.995429 4.081097 2.695715 18 H 4.750199 3.711953 2.666903 2.148482 1.081494 19 O 2.650707 2.246449 1.196435 2.376060 2.953072 20 H 1.085127 2.017647 3.206828 4.354983 5.423060 21 H 1.088427 2.076202 2.616976 4.033061 4.802912 22 H 1.089254 2.067518 2.613890 3.970359 5.086846 6 7 8 9 10 6 C 0.000000 7 C 1.382496 0.000000 8 C 2.376953 1.385496 0.000000 9 C 2.709220 2.383208 1.382417 0.000000 10 N 4.182503 3.715225 2.440601 1.476153 0.000000 11 O 4.837541 4.596662 3.439833 2.293483 1.210572 12 O 4.865280 4.124203 2.754747 2.295433 1.210144 13 H 3.372412 2.158424 1.081067 2.133617 2.617756 14 H 2.137372 1.080538 2.159283 3.377298 4.596324 15 N 1.479251 2.460508 3.727151 4.188463 5.661247 16 O 2.299918 2.696065 4.080147 4.862667 6.300505 17 O 2.300157 3.535620 4.675754 4.862076 6.313311 18 H 2.146105 3.403790 3.874945 3.371461 4.622482 19 O 4.298650 5.058516 4.742874 3.535310 3.942161 20 H 6.564865 6.865271 6.060521 4.778547 4.323340 21 H 6.118574 6.754977 6.233568 4.927673 4.891073 22 H 6.323173 6.689567 5.885867 4.505068 4.012531 11 12 13 14 15 11 O 0.000000 12 O 2.157137 0.000000 13 H 3.702838 2.484153 0.000000 14 H 5.533883 4.827920 2.520770 0.000000 15 N 6.284231 6.318430 4.615304 2.653040 0.000000 16 O 7.038826 6.801756 4.765170 2.375705 1.211082 17 O 6.785631 7.092182 5.646214 3.852260 1.209960 18 H 4.844223 5.596929 4.955589 4.278830 2.664971 19 O 3.471068 5.093156 5.638253 6.116141 5.283895 20 H 3.951725 4.849645 6.587406 7.892718 7.769452 21 H 4.421871 5.731073 6.988083 7.818601 7.128227 22 H 3.218218 4.842762 6.467785 7.759121 7.544201 16 17 18 19 20 16 O 0.000000 17 O 2.153451 0.000000 18 H 3.864976 2.389327 0.000000 19 O 6.417708 5.127962 2.772860 0.000000 20 H 8.777755 7.821196 5.565657 3.702826 0.000000 21 H 8.255690 6.932001 4.618384 2.588066 1.791683 22 H 8.597050 7.560898 5.184758 2.691683 1.791050 21 22 21 H 0.000000 22 H 1.780520 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 -3.515911 -1.827903 -0.715834 2 8 0 -2.333923 -1.019828 -0.776014 3 6 0 -1.437305 -1.272575 0.172382 4 6 0 -0.291129 -0.304396 0.112748 5 6 0 0.993832 -0.824077 0.081175 6 6 0 2.061541 0.046970 -0.029347 7 6 0 1.908677 1.418665 -0.109232 8 6 0 0.626189 1.941231 -0.067379 9 6 0 -0.443941 1.074410 0.053126 10 7 0 -1.784641 1.673752 0.202590 11 8 0 -2.553384 1.114894 0.952388 12 8 0 -2.001081 2.697350 -0.405563 13 1 0 0.446375 3.006259 -0.113065 14 1 0 2.778963 2.053805 -0.191456 15 7 0 3.429149 -0.515408 -0.068875 16 8 0 4.347592 0.270164 -0.146712 17 8 0 3.534259 -1.719883 -0.021997 18 1 0 1.156495 -1.891760 0.137941 19 8 0 -1.480312 -2.186129 0.943761 20 1 0 -4.133681 -1.505798 -1.547766 21 1 0 -3.254567 -2.880478 -0.807806 22 1 0 -4.022062 -1.656924 0.233403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9115793 0.3620206 0.2737383 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 1102.1105848416 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.84D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000842 -0.000423 -0.000314 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) = -869.052620788 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.000018699 0.000006806 0.000010007 2 8 -0.000028673 0.000004533 0.000000994 3 6 -0.000030483 0.000000272 0.000030419 4 6 -0.000000786 -0.000016084 -0.000021189 5 6 0.000012570 -0.000008136 -0.000020308 6 6 0.000012044 0.000000315 0.000001884 7 6 0.000013346 -0.000005596 0.000009531 8 6 -0.000007368 0.000008890 0.000006004 9 6 -0.000022929 0.000018810 0.000013952 10 7 0.000021907 -0.000001422 0.000001495 11 8 0.000013222 0.000021727 -0.000012372 12 8 0.000010374 0.000005590 0.000015032 13 1 0.000007391 0.000009559 0.000003200 14 1 0.000014105 -0.000003354 -0.000004293 15 7 0.000003694 -0.000011293 -0.000007355 16 8 0.000019291 -0.000011175 -0.000018809 17 8 0.000008797 -0.000009377 -0.000005248 18 1 -0.000004195 -0.000010744 -0.000006570 19 8 0.000004575 -0.000016528 0.000005285 20 1 0.000004962 0.000019609 -0.000004713 21 1 -0.000022872 -0.000003737 -0.000006863 22 1 -0.000010273 0.000001334 0.000009916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030483 RMS 0.000013041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082531 RMS 0.000016943 Search for a local minimum. Step number 26 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= 1.84D-06 DEPred=-5.27D-07 R=-3.48D+00 Trust test=-3.48D+00 RLast= 5.56D-02 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 1 ITU= 1 0 -1 1 0 0 Eigenvalues --- 0.00098 0.00243 0.00543 0.00996 0.02156 Eigenvalues --- 0.02224 0.02390 0.02543 0.02763 0.02791 Eigenvalues --- 0.02840 0.02862 0.02899 0.03396 0.07319 Eigenvalues --- 0.10552 0.11068 0.11475 0.11905 0.15595 Eigenvalues --- 0.15884 0.15981 0.16023 0.16319 0.16495 Eigenvalues --- 0.22002 0.23013 0.23579 0.24900 0.24995 Eigenvalues --- 0.25071 0.25181 0.25811 0.26678 0.27569 Eigenvalues --- 0.29328 0.31125 0.31975 0.32327 0.32742 Eigenvalues --- 0.33338 0.33487 0.33871 0.34880 0.35593 Eigenvalues --- 0.42806 0.44096 0.48594 0.50926 0.51321 Eigenvalues --- 0.54590 0.56346 0.56561 0.60225 0.86635 Eigenvalues --- 0.89899 0.94573 0.95123 0.96596 0.99188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.57585732D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60409 0.70869 -0.60097 0.02463 0.26356 Iteration 1 RMS(Cart)= 0.00484993 RMS(Int)= 0.00002145 Iteration 2 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 0.00001 -0.00001 0.00003 0.00002 2.70814 R2 2.05059 0.00000 0.00001 -0.00001 0.00000 2.05059 R3 2.05683 -0.00001 -0.00002 -0.00002 -0.00004 2.05679 R4 2.05839 0.00000 0.00009 -0.00002 0.00008 2.05847 R5 2.51217 0.00003 0.00001 -0.00003 -0.00002 2.51215 R6 2.83751 -0.00003 0.00013 0.00002 0.00016 2.83767 R7 2.26093 0.00001 -0.00004 0.00000 -0.00003 2.26090 R8 2.61997 0.00000 0.00006 0.00001 0.00007 2.62004 R9 2.62394 -0.00003 0.00002 -0.00006 -0.00004 2.62390 R10 2.61230 0.00002 -0.00002 -0.00001 -0.00003 2.61226 R11 2.04373 0.00000 -0.00001 0.00000 -0.00001 2.04372 R12 2.61254 0.00002 -0.00001 0.00003 0.00003 2.61257 R13 2.79538 0.00000 0.00002 0.00001 0.00003 2.79541 R14 2.61821 0.00002 -0.00007 0.00000 -0.00007 2.61814 R15 2.04192 0.00000 0.00000 -0.00001 0.00000 2.04192 R16 2.61239 0.00000 0.00006 0.00002 0.00008 2.61247 R17 2.04292 0.00000 -0.00001 -0.00001 -0.00002 2.04290 R18 2.78953 -0.00004 0.00013 -0.00005 0.00008 2.78961 R19 2.28765 0.00000 0.00003 -0.00001 0.00002 2.28767 R20 2.28684 -0.00001 -0.00002 0.00005 0.00003 2.28687 R21 2.28861 -0.00001 -0.00001 0.00000 -0.00001 2.28860 R22 2.28649 0.00000 0.00000 0.00000 0.00000 2.28649 A1 1.84417 0.00001 0.00010 -0.00003 0.00007 1.84424 A2 1.92166 0.00001 0.00008 0.00004 0.00012 1.92178 A3 1.90853 -0.00001 -0.00024 -0.00006 -0.00029 1.90823 A4 1.93796 -0.00002 0.00010 0.00003 0.00013 1.93809 A5 1.93583 0.00001 0.00000 0.00000 0.00001 1.93584 A6 1.91454 -0.00001 -0.00004 0.00001 -0.00003 1.91451 A7 2.00328 0.00002 -0.00016 0.00006 -0.00010 2.00318 A8 1.94326 0.00000 -0.00007 0.00005 -0.00001 1.94325 A9 2.19061 0.00002 0.00002 0.00004 0.00006 2.19067 A10 2.14764 -0.00002 0.00004 -0.00010 -0.00006 2.14758 A11 2.05633 0.00004 -0.00006 -0.00003 -0.00009 2.05624 A12 2.16274 -0.00005 0.00010 0.00001 0.00011 2.16285 A13 2.06375 0.00001 -0.00003 0.00002 -0.00001 2.06373 A14 2.07314 -0.00002 0.00004 -0.00003 0.00002 2.07316 A15 2.10395 0.00001 0.00012 0.00000 0.00012 2.10406 A16 2.10609 0.00001 -0.00016 0.00003 -0.00014 2.10595 A17 2.14648 0.00000 -0.00001 0.00001 0.00001 2.14648 A18 2.06765 0.00000 0.00002 -0.00002 0.00000 2.06765 A19 2.06905 0.00000 -0.00001 0.00001 -0.00001 2.06904 A20 2.06556 0.00000 -0.00002 0.00000 -0.00002 2.06554 A21 2.09272 0.00000 0.00002 -0.00001 0.00001 2.09273 A22 2.12485 0.00000 0.00000 0.00001 0.00001 2.12486 A23 2.07451 -0.00002 0.00008 -0.00003 0.00004 2.07456 A24 2.12264 0.00001 -0.00002 0.00005 0.00003 2.12267 A25 2.08594 0.00001 -0.00005 -0.00002 -0.00007 2.08587 A26 2.14265 0.00002 -0.00005 0.00003 -0.00003 2.14263 A27 2.09299 -0.00008 0.00006 -0.00018 -0.00012 2.09286 A28 2.04576 0.00006 0.00003 0.00014 0.00017 2.04593 A29 2.03984 -0.00002 0.00021 -0.00007 0.00015 2.03998 A30 2.04315 0.00001 0.00001 0.00006 0.00007 2.04322 A31 2.19959 0.00002 -0.00021 0.00001 -0.00020 2.19939 A32 2.04457 0.00000 -0.00002 0.00002 0.00000 2.04457 A33 2.04624 0.00001 0.00001 0.00000 0.00001 2.04625 A34 2.19238 -0.00001 0.00000 -0.00002 -0.00002 2.19236 D1 -3.13673 0.00002 0.00424 0.00146 0.00570 -3.13103 D2 -1.04276 0.00001 0.00446 0.00150 0.00596 -1.03680 D3 1.06195 0.00001 0.00430 0.00150 0.00581 1.06775 D4 -3.05236 0.00001 0.00089 -0.00043 0.00046 -3.05190 D5 0.15001 0.00001 0.00106 -0.00042 0.00064 0.15064 D6 -2.23883 0.00000 0.00549 0.00031 0.00580 -2.23303 D7 0.87291 0.00000 0.00601 0.00010 0.00611 0.87901 D8 0.84375 0.00000 0.00532 0.00031 0.00563 0.84938 D9 -2.32770 0.00001 0.00584 0.00010 0.00594 -2.32176 D10 3.09568 0.00000 0.00052 -0.00017 0.00034 3.09603 D11 -0.04157 0.00000 0.00049 -0.00020 0.00029 -0.04128 D12 -0.01778 0.00000 0.00002 0.00003 0.00005 -0.01773 D13 3.12815 0.00000 0.00000 0.00000 0.00000 3.12815 D14 -3.08443 -0.00001 -0.00087 0.00025 -0.00063 -3.08505 D15 0.12314 -0.00001 -0.00149 0.00046 -0.00103 0.12211 D16 0.02719 0.00000 -0.00035 0.00003 -0.00032 0.02687 D17 -3.04843 0.00000 -0.00096 0.00024 -0.00072 -3.04916 D18 0.00094 0.00000 0.00024 -0.00005 0.00020 0.00114 D19 -3.13659 0.00000 0.00024 -0.00006 0.00018 -3.13641 D20 3.13819 0.00000 0.00027 -0.00002 0.00025 3.13844 D21 0.00066 0.00000 0.00026 -0.00004 0.00023 0.00089 D22 0.00772 0.00000 -0.00019 0.00000 -0.00018 0.00753 D23 3.13832 0.00000 -0.00011 -0.00005 -0.00015 3.13817 D24 -3.13794 0.00000 -0.00018 0.00002 -0.00016 -3.13810 D25 -0.00733 0.00000 -0.00010 -0.00003 -0.00014 -0.00747 D26 -3.12361 0.00000 -0.00036 0.00046 0.00010 -3.12351 D27 0.01918 0.00000 -0.00036 0.00049 0.00013 0.01930 D28 0.02185 0.00000 -0.00036 0.00045 0.00009 0.02194 D29 -3.11854 0.00000 -0.00037 0.00048 0.00011 -3.11843 D30 0.00093 0.00000 -0.00013 0.00005 -0.00008 0.00085 D31 3.12782 0.00000 0.00002 -0.00001 0.00001 3.12783 D32 -3.12946 0.00000 -0.00021 0.00011 -0.00011 -3.12957 D33 -0.00257 0.00000 -0.00006 0.00004 -0.00002 -0.00259 D34 -0.01866 0.00000 0.00041 -0.00007 0.00033 -0.01833 D35 3.05864 -0.00001 0.00101 -0.00029 0.00072 3.05936 D36 3.13733 0.00000 0.00025 -0.00001 0.00024 3.13757 D37 -0.06856 -0.00001 0.00086 -0.00023 0.00063 -0.06793 D38 0.59424 -0.00003 -0.00467 -0.00060 -0.00527 0.58897 D39 -2.58237 -0.00001 -0.00432 -0.00068 -0.00500 -2.58737 D40 -2.48497 -0.00002 -0.00525 -0.00040 -0.00565 -2.49062 D41 0.62159 0.00000 -0.00490 -0.00047 -0.00537 0.61622 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020710 0.001800 NO RMS Displacement 0.004851 0.001200 NO Predicted change in Energy=-4.335354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104269 0.413204 0.008579 2 8 0 0.351912 0.554482 1.413016 3 6 0 1.197289 -0.336317 1.921982 4 6 0 1.305251 -0.197290 3.413261 5 6 0 2.573109 -0.079997 3.961956 6 6 0 2.693321 0.103876 5.326737 7 6 0 1.604263 0.175487 6.175360 8 6 0 0.336614 0.048101 5.630985 9 6 0 0.212098 -0.145595 4.267835 10 7 0 -1.146180 -0.383250 3.740806 11 8 0 -1.250254 -1.179474 2.834878 12 8 0 -2.056211 0.206741 4.277689 13 1 0 -0.550975 0.083281 6.247131 14 1 0 1.756004 0.317253 7.235754 15 7 0 4.049049 0.234830 5.903870 16 8 0 4.127370 0.375755 7.104168 17 8 0 4.983902 0.193318 5.136845 18 1 0 3.451178 -0.127590 3.332392 19 8 0 1.850386 -1.114680 1.290292 20 1 0 -0.586328 1.209658 -0.248784 21 1 0 1.035319 0.508474 -0.547023 22 1 0 -0.339262 -0.563087 -0.182992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433084 0.000000 3 C 2.327571 1.329373 0.000000 4 C 3.661545 2.339870 1.501631 0.000000 5 C 4.686961 3.439967 2.473878 1.386466 0.000000 6 C 5.922979 4.582844 3.744895 2.383030 1.382349 7 C 6.351037 4.938819 4.303347 2.803134 2.429628 8 C 5.639036 4.248284 3.826910 2.432442 2.793559 9 C 4.297109 2.942728 2.551471 1.388508 2.381646 10 N 4.015903 2.922709 2.966846 2.480198 3.738178 11 O 3.515583 2.755945 2.744952 2.798181 4.134883 12 O 4.789112 3.758501 4.053336 3.494267 4.648925 13 H 6.281538 4.940233 4.683951 3.399281 3.874091 14 H 7.414141 5.994333 5.382889 3.883219 3.397532 15 N 7.095601 5.825699 4.930940 3.730722 2.459379 16 O 8.156845 6.831928 5.995621 4.681403 3.535100 17 O 7.082251 5.954215 4.995427 4.081151 2.695736 18 H 4.747841 3.708730 2.666990 2.148581 1.081490 19 O 2.650687 2.246461 1.196418 2.376084 2.954773 20 H 1.085127 2.017704 3.206799 4.355243 5.419925 21 H 1.088405 2.076274 2.614554 4.031725 4.800207 22 H 1.089295 2.067347 2.615976 3.971305 5.088799 6 7 8 9 10 6 C 0.000000 7 C 1.382511 0.000000 8 C 2.376920 1.385462 0.000000 9 C 2.709240 2.383247 1.382461 0.000000 10 N 4.182612 3.715397 2.440803 1.476197 0.000000 11 O 4.838196 4.598152 3.441410 2.293632 1.210583 12 O 4.865094 4.123251 2.753577 2.295531 1.210161 13 H 3.372389 2.158403 1.081058 2.133606 2.617935 14 H 2.137391 1.080537 2.159258 3.377339 4.596524 15 N 1.479266 2.460530 3.727131 4.188499 5.661384 16 O 2.299929 2.696082 4.080129 4.862710 6.300684 17 O 2.300178 3.535646 4.675740 4.862114 6.313419 18 H 2.146004 3.403735 3.874907 3.371501 4.622539 19 O 4.299803 5.058557 4.741854 3.533961 3.939470 20 H 6.562415 6.865699 6.064051 4.782682 4.332161 21 H 6.116676 6.754628 6.234414 4.928322 4.892810 22 H 6.324438 6.689650 5.884955 4.504238 4.009944 11 12 13 14 15 11 O 0.000000 12 O 2.157050 0.000000 13 H 3.704998 2.481870 0.000000 14 H 5.535837 4.826525 2.520768 0.000000 15 N 6.285028 6.318184 4.615302 2.653067 0.000000 16 O 7.040200 6.801045 4.765183 2.375735 1.211077 17 O 6.785891 7.092356 5.646212 3.852286 1.209960 18 H 4.843288 5.597919 4.955542 4.278754 2.664826 19 O 3.464667 5.092366 5.636656 6.116197 5.285868 20 H 3.956984 4.863677 6.592942 7.893112 7.764803 21 H 4.417043 5.738157 6.989824 7.818412 7.125410 22 H 3.212068 4.841304 6.465995 7.759055 7.546114 16 17 18 19 20 16 O 0.000000 17 O 2.153437 0.000000 18 H 3.864826 2.389199 0.000000 19 O 6.419284 5.130862 2.776158 0.000000 20 H 8.773839 7.814436 5.560082 3.702551 0.000000 21 H 8.253430 6.927985 4.614197 2.583542 1.791745 22 H 8.598542 7.563656 5.187969 2.696179 1.791088 21 22 21 H 0.000000 22 H 1.780515 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 -3.513914 -1.830712 -0.717957 2 8 0 -2.331393 -1.023440 -0.778663 3 6 0 -1.438082 -1.271448 0.174081 4 6 0 -0.291518 -0.303663 0.113427 5 6 0 0.993235 -0.823948 0.081816 6 6 0 2.061319 0.046545 -0.029214 7 6 0 1.909103 1.418312 -0.109353 8 6 0 0.626893 1.941461 -0.067449 9 6 0 -0.443698 1.075168 0.053263 10 7 0 -1.784329 1.674993 0.201852 11 8 0 -2.555658 1.113561 0.947073 12 8 0 -1.998466 2.701341 -0.402503 13 1 0 0.447532 3.006549 -0.113330 14 1 0 2.779676 2.053024 -0.191831 15 7 0 3.428657 -0.516509 -0.069006 16 8 0 4.347462 0.268599 -0.147179 17 8 0 3.533207 -1.721027 -0.022018 18 1 0 1.155554 -1.891658 0.138986 19 8 0 -1.483715 -2.181108 0.949872 20 1 0 -4.126254 -1.517046 -1.557096 21 1 0 -3.252289 -2.884225 -0.797256 22 1 0 -4.026037 -1.649733 0.226257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9108908 0.3620933 0.2737486 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 1102.0865648460 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.82D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000126 0.000094 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -869.052621855 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 -0.000019588 0.000006451 0.000009935 2 8 -0.000033919 0.000017137 0.000011497 3 6 -0.000025882 -0.000028104 0.000030673 4 6 0.000031295 0.000000191 -0.000032946 5 6 0.000000075 -0.000015517 -0.000025698 6 6 0.000005601 0.000002496 0.000011892 7 6 0.000026149 -0.000007165 0.000009530 8 6 -0.000022221 0.000007006 -0.000009252 9 6 -0.000029422 0.000020896 0.000015153 10 7 0.000000054 0.000007598 0.000020877 11 8 0.000021667 0.000010746 -0.000029157 12 8 0.000028082 0.000011234 0.000018163 13 1 0.000008491 0.000012227 0.000004150 14 1 0.000014890 -0.000003125 -0.000004538 15 7 0.000005938 -0.000014533 -0.000003737 16 8 0.000013920 -0.000011139 -0.000016862 17 8 0.000007825 -0.000010790 -0.000013313 18 1 -0.000004205 -0.000010445 -0.000008450 19 8 0.000000137 -0.000009228 0.000010817 20 1 0.000002015 0.000013769 -0.000001687 21 1 -0.000019071 -0.000003871 -0.000002599 22 1 -0.000011829 0.000004165 0.000005553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033919 RMS 0.000015899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077264 RMS 0.000019275 Search for a local minimum. Step number 27 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.07D-06 DEPred=-4.34D-07 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.0091D+00 5.6761D-02 Trust test= 2.46D+00 RLast= 1.89D-02 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 -1 ITU= 1 1 0 -1 1 0 0 Eigenvalues --- 0.00042 0.00199 0.00506 0.00912 0.02143 Eigenvalues --- 0.02216 0.02346 0.02544 0.02712 0.02769 Eigenvalues --- 0.02840 0.02853 0.02897 0.03262 0.07354 Eigenvalues --- 0.10569 0.10759 0.11475 0.11934 0.15581 Eigenvalues --- 0.15900 0.15981 0.16029 0.16325 0.16603 Eigenvalues --- 0.22149 0.23161 0.24285 0.24921 0.24994 Eigenvalues --- 0.25023 0.25167 0.25961 0.26874 0.27556 Eigenvalues --- 0.29692 0.31183 0.31954 0.32365 0.32834 Eigenvalues --- 0.33338 0.33524 0.33893 0.34975 0.35801 Eigenvalues --- 0.42708 0.43785 0.48616 0.50967 0.51343 Eigenvalues --- 0.55255 0.56357 0.56667 0.59377 0.81890 Eigenvalues --- 0.90548 0.94553 0.95155 0.96890 0.98284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.39414136D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.91483 -2.17697 0.20234 -0.20833 0.26814 Iteration 1 RMS(Cart)= 0.01119492 RMS(Int)= 0.00011377 Iteration 2 RMS(Cart)= 0.00011919 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70814 0.00000 0.00002 -0.00001 0.00002 2.70815 R2 2.05059 0.00000 0.00001 -0.00003 -0.00002 2.05057 R3 2.05679 -0.00001 -0.00007 -0.00002 -0.00009 2.05670 R4 2.05847 0.00000 0.00015 0.00003 0.00017 2.05864 R5 2.51215 0.00003 -0.00002 0.00007 0.00005 2.51220 R6 2.83767 -0.00004 0.00034 -0.00009 0.00025 2.83792 R7 2.26090 0.00000 -0.00010 -0.00001 -0.00011 2.26079 R8 2.62004 -0.00001 0.00009 -0.00003 0.00005 2.62009 R9 2.62390 -0.00003 -0.00006 0.00003 -0.00002 2.62388 R10 2.61226 0.00002 -0.00005 0.00003 -0.00002 2.61224 R11 2.04372 0.00000 -0.00002 0.00000 -0.00002 2.04370 R12 2.61257 0.00001 0.00003 -0.00001 0.00002 2.61259 R13 2.79541 0.00000 0.00008 -0.00004 0.00004 2.79545 R14 2.61814 0.00003 -0.00011 0.00002 -0.00008 2.61806 R15 2.04192 0.00000 -0.00001 0.00000 -0.00001 2.04191 R16 2.61247 -0.00001 0.00015 -0.00002 0.00013 2.61260 R17 2.04290 0.00000 -0.00004 0.00000 -0.00004 2.04287 R18 2.78961 -0.00004 0.00018 -0.00005 0.00013 2.78974 R19 2.28767 0.00002 0.00006 0.00005 0.00012 2.28779 R20 2.28687 -0.00002 0.00006 -0.00004 0.00002 2.28690 R21 2.28860 -0.00001 -0.00002 0.00000 -0.00002 2.28858 R22 2.28649 0.00000 0.00000 0.00001 0.00001 2.28650 A1 1.84424 0.00001 0.00018 -0.00005 0.00013 1.84437 A2 1.92178 0.00001 0.00023 -0.00003 0.00020 1.92197 A3 1.90823 0.00000 -0.00055 -0.00001 -0.00056 1.90767 A4 1.93809 -0.00001 0.00015 0.00017 0.00032 1.93841 A5 1.93584 0.00001 0.00013 -0.00017 -0.00003 1.93580 A6 1.91451 -0.00001 -0.00013 0.00007 -0.00005 1.91445 A7 2.00318 0.00001 -0.00024 -0.00002 -0.00026 2.00292 A8 1.94325 -0.00002 -0.00011 -0.00014 -0.00024 1.94301 A9 2.19067 0.00003 0.00019 0.00002 0.00022 2.19089 A10 2.14758 -0.00001 -0.00011 0.00011 0.00000 2.14758 A11 2.05624 0.00006 -0.00011 0.00018 0.00007 2.05631 A12 2.16285 -0.00008 0.00015 -0.00019 -0.00005 2.16280 A13 2.06373 0.00002 -0.00002 0.00002 0.00000 2.06373 A14 2.07316 -0.00002 0.00003 -0.00005 -0.00002 2.07314 A15 2.10406 0.00001 0.00029 0.00001 0.00030 2.10436 A16 2.10595 0.00001 -0.00032 0.00004 -0.00028 2.10568 A17 2.14648 0.00000 0.00002 0.00004 0.00006 2.14654 A18 2.06765 0.00000 -0.00001 -0.00002 -0.00003 2.06762 A19 2.06904 0.00000 0.00000 -0.00002 -0.00003 2.06902 A20 2.06554 0.00000 -0.00005 0.00001 -0.00005 2.06549 A21 2.09273 0.00000 0.00003 -0.00003 0.00000 2.09273 A22 2.12486 0.00000 0.00002 0.00002 0.00004 2.12490 A23 2.07456 -0.00002 0.00009 -0.00005 0.00004 2.07460 A24 2.12267 0.00001 0.00004 0.00002 0.00006 2.12273 A25 2.08587 0.00001 -0.00013 0.00003 -0.00010 2.08576 A26 2.14263 0.00002 -0.00006 0.00003 -0.00002 2.14260 A27 2.09286 -0.00008 -0.00027 -0.00004 -0.00031 2.09255 A28 2.04593 0.00005 0.00038 0.00000 0.00038 2.04631 A29 2.03998 -0.00003 0.00036 -0.00008 0.00028 2.04026 A30 2.04322 -0.00001 0.00011 -0.00004 0.00007 2.04329 A31 2.19939 0.00004 -0.00045 0.00012 -0.00033 2.19906 A32 2.04457 0.00000 0.00002 -0.00004 -0.00002 2.04455 A33 2.04625 0.00000 0.00005 -0.00007 -0.00002 2.04623 A34 2.19236 0.00000 -0.00007 0.00011 0.00004 2.19240 D1 -3.13103 0.00001 0.01100 0.00150 0.01250 -3.11853 D2 -1.03680 0.00001 0.01139 0.00167 0.01306 -1.02374 D3 1.06775 0.00000 0.01103 0.00173 0.01276 1.08051 D4 -3.05190 0.00001 0.00094 0.00020 0.00115 -3.05075 D5 0.15064 0.00001 0.00138 0.00031 0.00169 0.15234 D6 -2.23303 -0.00001 0.01324 0.00052 0.01376 -2.21927 D7 0.87901 0.00000 0.01408 0.00050 0.01458 0.89359 D8 0.84938 0.00000 0.01282 0.00041 0.01324 0.86262 D9 -2.32176 0.00000 0.01366 0.00039 0.01405 -2.30771 D10 3.09603 0.00000 0.00088 -0.00009 0.00079 3.09682 D11 -0.04128 0.00000 0.00080 -0.00003 0.00077 -0.04051 D12 -0.01773 0.00000 0.00008 -0.00006 0.00002 -0.01771 D13 3.12815 0.00000 0.00001 -0.00001 0.00000 3.12815 D14 -3.08505 -0.00001 -0.00155 0.00011 -0.00143 -3.08649 D15 0.12211 -0.00001 -0.00256 0.00029 -0.00228 0.11983 D16 0.02687 0.00000 -0.00071 0.00009 -0.00061 0.02626 D17 -3.04916 0.00000 -0.00172 0.00027 -0.00145 -3.05061 D18 0.00114 0.00000 0.00050 0.00000 0.00051 0.00165 D19 -3.13641 0.00000 0.00046 0.00001 0.00047 -3.13594 D20 3.13844 0.00000 0.00058 -0.00005 0.00053 3.13897 D21 0.00089 0.00000 0.00054 -0.00005 0.00049 0.00138 D22 0.00753 0.00000 -0.00048 0.00003 -0.00044 0.00709 D23 3.13817 0.00000 -0.00037 0.00003 -0.00033 3.13783 D24 -3.13810 0.00000 -0.00044 0.00003 -0.00041 -3.13851 D25 -0.00747 0.00000 -0.00033 0.00003 -0.00030 -0.00777 D26 -3.12351 0.00000 -0.00014 0.00050 0.00036 -3.12315 D27 0.01930 0.00000 -0.00003 0.00050 0.00047 0.01978 D28 0.02194 0.00000 -0.00018 0.00051 0.00033 0.02227 D29 -3.11843 0.00000 -0.00007 0.00051 0.00044 -3.11799 D30 0.00085 0.00000 -0.00014 -0.00001 -0.00014 0.00071 D31 3.12783 0.00000 0.00008 -0.00002 0.00006 3.12789 D32 -3.12957 0.00000 -0.00025 -0.00001 -0.00025 -3.12982 D33 -0.00259 0.00000 -0.00003 -0.00002 -0.00005 -0.00264 D34 -0.01833 0.00000 0.00073 -0.00006 0.00068 -0.01765 D35 3.05936 0.00000 0.00170 -0.00023 0.00147 3.06083 D36 3.13757 0.00000 0.00052 -0.00005 0.00047 3.13804 D37 -0.06793 -0.00001 0.00149 -0.00022 0.00127 -0.06667 D38 0.58897 -0.00003 -0.01213 -0.00053 -0.01266 0.57631 D39 -2.58737 -0.00001 -0.01143 -0.00052 -0.01195 -2.59932 D40 -2.49062 -0.00003 -0.01308 -0.00037 -0.01344 -2.50407 D41 0.61622 0.00000 -0.01238 -0.00035 -0.01273 0.60348 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.047703 0.001800 NO RMS Displacement 0.011203 0.001200 NO Predicted change in Energy=-7.007502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109447 0.417026 0.007784 2 8 0 0.359530 0.559514 1.411674 3 6 0 1.194054 -0.340345 1.922682 4 6 0 1.303276 -0.199139 3.413795 5 6 0 2.571474 -0.079046 3.961169 6 6 0 2.692657 0.105890 5.325712 7 6 0 1.604351 0.175327 6.175500 8 6 0 0.336461 0.045073 5.632480 9 6 0 0.210884 -0.149025 4.269416 10 7 0 -1.147531 -0.387895 3.743096 11 8 0 -1.249940 -1.173580 2.827742 12 8 0 -2.059375 0.190929 4.289011 13 1 0 -0.550589 0.078507 6.249461 14 1 0 1.756919 0.317753 7.235684 15 7 0 4.048700 0.240440 5.901325 16 8 0 4.127967 0.381846 7.101491 17 8 0 4.982790 0.201244 5.133242 18 1 0 3.449189 -0.125290 3.331026 19 8 0 1.838257 -1.127585 1.292973 20 1 0 -0.561085 1.228877 -0.254441 21 1 0 1.042875 0.485760 -0.547657 22 1 0 -0.358187 -0.549103 -0.178429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433092 0.000000 3 C 2.327406 1.329400 0.000000 4 C 3.661394 2.339808 1.501761 0.000000 5 C 4.683687 3.435168 2.474064 1.386494 0.000000 6 C 5.920315 4.579186 3.745069 2.383033 1.382339 7 C 6.350896 4.938747 4.303571 2.803192 2.429669 8 C 5.641550 4.252103 3.827089 2.432474 2.793558 9 C 4.300258 2.948019 2.551546 1.388495 2.381659 10 N 4.022493 2.933317 2.966342 2.480025 3.738174 11 O 3.511428 2.756675 2.736150 2.794978 4.133505 12 O 4.804562 3.777039 4.057901 3.496510 4.650283 13 H 6.285601 4.946097 4.684040 3.399251 3.874065 14 H 7.413943 5.994183 5.383112 3.883271 3.397557 15 N 7.091031 5.819686 4.931117 3.730735 2.459364 16 O 8.152939 6.826910 5.995787 4.681401 3.535069 17 O 7.075758 5.945835 4.995551 4.081130 2.695693 18 H 4.742565 3.701197 2.667455 2.148778 1.081482 19 O 2.650721 2.246559 1.196361 2.376153 2.959106 20 H 1.085116 2.017801 3.206686 4.355575 5.412482 21 H 1.088359 2.076385 2.609191 4.028647 4.794281 22 H 1.089386 2.067022 2.620630 3.973287 5.093147 6 7 8 9 10 6 C 0.000000 7 C 1.382524 0.000000 8 C 2.376860 1.385417 0.000000 9 C 2.709232 2.383298 1.382529 0.000000 10 N 4.182767 3.715732 2.441202 1.476267 0.000000 11 O 4.839521 4.601522 3.445045 2.293936 1.210644 12 O 4.864544 4.120919 2.750675 2.295654 1.210174 13 H 3.372344 2.158382 1.081038 2.133586 2.618346 14 H 2.137401 1.080533 2.159240 3.377403 4.596949 15 N 1.479286 2.460540 3.727085 4.188513 5.661588 16 O 2.299926 2.696061 4.080064 4.862716 6.300968 17 O 2.300184 3.535651 4.675682 4.862095 6.313512 18 H 2.145823 3.403650 3.874892 3.371611 4.622618 19 O 4.302841 5.058790 4.739392 3.530600 3.932579 20 H 6.556374 6.866093 6.071476 4.791642 4.351802 21 H 6.112490 6.753700 6.235969 4.929437 4.896091 22 H 6.327103 6.689452 5.882367 4.501914 4.003425 11 12 13 14 15 11 O 0.000000 12 O 2.156937 0.000000 13 H 3.710118 2.476376 0.000000 14 H 5.540326 4.823180 2.520807 0.000000 15 N 6.286648 6.317483 4.615288 2.653064 0.000000 16 O 7.043164 6.799242 4.765171 2.375707 1.211064 17 O 6.786191 7.092596 5.646175 3.852282 1.209964 18 H 4.840869 5.600179 4.955505 4.278600 2.664509 19 O 3.448854 5.089819 5.632763 6.116488 5.290978 20 H 3.968145 4.895423 6.604863 7.893368 7.753746 21 H 4.404966 5.753628 6.993268 7.817830 7.119307 22 H 3.197227 4.837325 6.461323 7.758491 7.550327 16 17 18 19 20 16 O 0.000000 17 O 2.153449 0.000000 18 H 3.864497 2.388837 0.000000 19 O 6.423397 5.138242 2.784484 0.000000 20 H 8.764383 7.798571 5.547219 3.701925 0.000000 21 H 8.248518 6.919284 4.605204 2.573604 1.791895 22 H 8.601714 7.569868 5.195383 2.706296 1.791133 21 22 21 H 0.000000 22 H 1.780518 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 -3.509229 -1.836661 -0.723143 2 8 0 -2.325154 -1.031740 -0.784951 3 6 0 -1.439960 -1.268693 0.178163 4 6 0 -0.292314 -0.302148 0.115024 5 6 0 0.991927 -0.823776 0.083442 6 6 0 2.060822 0.045537 -0.028890 7 6 0 1.910047 1.417432 -0.109785 8 6 0 0.628423 1.941896 -0.067840 9 6 0 -0.443120 1.076761 0.053491 10 7 0 -1.783581 1.677597 0.200207 11 8 0 -2.560829 1.109957 0.934597 12 8 0 -1.992382 2.710354 -0.395054 13 1 0 0.450072 3.007106 -0.114342 14 1 0 2.781264 2.051161 -0.192965 15 7 0 3.427552 -0.519006 -0.069253 16 8 0 4.347134 0.265096 -0.148179 17 8 0 3.530803 -1.723632 -0.022054 18 1 0 1.153503 -1.891536 0.141632 19 8 0 -1.492177 -2.169021 0.964269 20 1 0 -4.108742 -1.542395 -1.578403 21 1 0 -3.247632 -2.891922 -0.773324 22 1 0 -4.034995 -1.632761 0.208928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9094663 0.3622585 0.2737918 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 1102.0588938577 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.78D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000301 0.000224 Ang= 0.08 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) = -869.052623220 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 0.000004539 0.000003029 -0.000008100 2 8 -0.000036743 -0.000005017 0.000031825 3 6 0.000015790 -0.000007910 0.000005095 4 6 0.000050405 0.000009443 -0.000025069 5 6 -0.000017504 -0.000017820 -0.000024247 6 6 -0.000003259 0.000000188 0.000017538 7 6 0.000034895 -0.000005037 0.000004112 8 6 -0.000022346 0.000004744 -0.000021509 9 6 -0.000019756 0.000016830 0.000013228 10 7 -0.000009765 0.000017173 0.000026792 11 8 -0.000012679 0.000000486 -0.000007990 12 8 0.000026608 0.000013799 0.000010076 13 1 0.000010510 0.000014438 0.000004805 14 1 0.000014618 -0.000003292 -0.000004590 15 7 0.000000153 -0.000017270 -0.000007830 16 8 0.000020660 -0.000013009 -0.000015781 17 8 0.000013194 -0.000014549 -0.000009953 18 1 -0.000003394 -0.000010077 -0.000009236 19 8 -0.000011273 -0.000006383 0.000002780 20 1 -0.000024840 -0.000004996 0.000005990 21 1 -0.000014345 0.000004782 0.000007627 22 1 -0.000015467 0.000020447 0.000004440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050405 RMS 0.000016203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048548 RMS 0.000013378 Search for a local minimum. Step number 28 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.36D-06 DEPred=-7.01D-07 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 1.0091D+00 1.3191D-01 Trust test= 1.95D+00 RLast= 4.40D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 0 ITU= -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00149 0.00177 0.00482 0.00854 0.02120 Eigenvalues --- 0.02188 0.02292 0.02553 0.02673 0.02768 Eigenvalues --- 0.02841 0.02849 0.02895 0.03168 0.07383 Eigenvalues --- 0.10563 0.10791 0.11445 0.11930 0.15603 Eigenvalues --- 0.15931 0.15986 0.16031 0.16327 0.16642 Eigenvalues --- 0.22224 0.23165 0.24440 0.24822 0.25001 Eigenvalues --- 0.25004 0.25242 0.26153 0.27066 0.27658 Eigenvalues --- 0.29774 0.30763 0.31947 0.32352 0.32708 Eigenvalues --- 0.33335 0.33461 0.33866 0.35043 0.35984 Eigenvalues --- 0.39953 0.43018 0.48468 0.50699 0.51373 Eigenvalues --- 0.54596 0.56190 0.56623 0.58785 0.67602 Eigenvalues --- 0.90948 0.94528 0.95163 0.95396 0.97956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.87576758D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.57495 0.15093 0.31678 -0.26358 0.22092 Iteration 1 RMS(Cart)= 0.00870460 RMS(Int)= 0.00006829 Iteration 2 RMS(Cart)= 0.00007135 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 2.70815 0.00001 -0.00001 0.00000 -0.00002 2.70814 R2 2.05057 0.00000 0.00001 0.00001 0.00002 2.05060 R3 2.05670 0.00000 0.00006 0.00000 0.00005 2.05675 R4 2.05864 -0.00001 -0.00014 0.00000 -0.00015 2.05849 R5 2.51220 0.00001 0.00001 0.00001 0.00002 2.51222 R6 2.83792 -0.00003 -0.00026 -0.00001 -0.00027 2.83765 R7 2.26079 0.00000 0.00008 0.00001 0.00009 2.26088 R8 2.62009 -0.00002 -0.00008 0.00000 -0.00008 2.62001 R9 2.62388 0.00001 0.00004 0.00004 0.00007 2.62395 R10 2.61224 0.00002 0.00005 0.00002 0.00007 2.61231 R11 2.04370 0.00000 0.00001 -0.00001 0.00000 2.04371 R12 2.61259 -0.00001 -0.00002 -0.00001 -0.00003 2.61256 R13 2.79545 0.00000 -0.00004 0.00002 -0.00002 2.79542 R14 2.61806 0.00002 0.00011 0.00001 0.00012 2.61818 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61260 -0.00002 -0.00012 -0.00001 -0.00013 2.61247 R17 2.04287 0.00000 0.00003 0.00000 0.00003 2.04289 R18 2.78974 -0.00001 -0.00016 0.00001 -0.00015 2.78959 R19 2.28779 0.00002 -0.00006 0.00000 -0.00006 2.28772 R20 2.28690 -0.00002 -0.00003 0.00000 -0.00003 2.28686 R21 2.28858 0.00000 0.00001 -0.00001 0.00001 2.28859 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84437 0.00000 -0.00011 0.00004 -0.00007 1.84431 A2 1.92197 -0.00001 -0.00015 0.00002 -0.00014 1.92184 A3 1.90767 0.00000 0.00046 -0.00002 0.00044 1.90811 A4 1.93841 0.00001 -0.00024 -0.00003 -0.00027 1.93814 A5 1.93580 -0.00002 -0.00002 0.00000 -0.00001 1.93579 A6 1.91445 0.00000 0.00007 -0.00001 0.00006 1.91451 A7 2.00292 0.00001 0.00021 0.00003 0.00024 2.00316 A8 1.94301 -0.00005 0.00012 -0.00001 0.00011 1.94312 A9 2.19089 0.00003 -0.00013 0.00002 -0.00011 2.19078 A10 2.14758 0.00002 0.00003 -0.00001 0.00002 2.14760 A11 2.05631 0.00004 0.00009 -0.00002 0.00007 2.05638 A12 2.16280 -0.00004 -0.00014 0.00003 -0.00011 2.16269 A13 2.06373 0.00001 0.00003 -0.00001 0.00002 2.06375 A14 2.07314 0.00000 -0.00003 0.00001 -0.00002 2.07312 A15 2.10436 0.00000 -0.00022 -0.00001 -0.00023 2.10413 A16 2.10568 0.00000 0.00025 -0.00001 0.00025 2.10592 A17 2.14654 0.00000 -0.00002 -0.00001 -0.00003 2.14652 A18 2.06762 0.00000 0.00000 0.00002 0.00002 2.06764 A19 2.06902 0.00000 0.00001 -0.00001 0.00001 2.06902 A20 2.06549 0.00000 0.00005 0.00000 0.00005 2.06554 A21 2.09273 0.00000 -0.00002 0.00000 -0.00002 2.09271 A22 2.12490 0.00000 -0.00002 0.00000 -0.00003 2.12488 A23 2.07460 0.00000 -0.00009 0.00001 -0.00007 2.07453 A24 2.12273 0.00000 -0.00002 0.00000 -0.00002 2.12272 A25 2.08576 0.00000 0.00010 -0.00002 0.00009 2.08585 A26 2.14260 0.00000 0.00005 -0.00001 0.00004 2.14264 A27 2.09255 0.00001 0.00013 0.00006 0.00019 2.09274 A28 2.04631 -0.00001 -0.00023 -0.00004 -0.00027 2.04604 A29 2.04026 0.00002 -0.00027 0.00009 -0.00018 2.04008 A30 2.04329 -0.00002 -0.00006 -0.00005 -0.00010 2.04319 A31 2.19906 0.00001 0.00031 -0.00005 0.00026 2.19932 A32 2.04455 0.00000 0.00001 0.00001 0.00002 2.04457 A33 2.04623 0.00001 -0.00001 0.00004 0.00003 2.04626 A34 2.19240 -0.00001 0.00000 -0.00005 -0.00005 2.19235 D1 -3.11853 -0.00002 -0.00999 0.00027 -0.00973 -3.12826 D2 -1.02374 -0.00001 -0.01043 0.00026 -0.01016 -1.03390 D3 1.08051 -0.00001 -0.01015 0.00025 -0.00990 1.07061 D4 -3.05075 0.00000 -0.00087 0.00003 -0.00084 -3.05159 D5 0.15234 -0.00003 -0.00123 0.00001 -0.00122 0.15112 D6 -2.21927 -0.00004 -0.01054 -0.00022 -0.01076 -2.23003 D7 0.89359 -0.00004 -0.01126 -0.00026 -0.01151 0.88208 D8 0.86262 -0.00001 -0.01020 -0.00019 -0.01040 0.85222 D9 -2.30771 -0.00001 -0.01091 -0.00023 -0.01115 -2.31885 D10 3.09682 0.00000 -0.00074 0.00000 -0.00074 3.09608 D11 -0.04051 0.00000 -0.00070 -0.00001 -0.00071 -0.04122 D12 -0.01771 0.00000 -0.00006 0.00004 -0.00003 -0.01774 D13 3.12815 0.00000 -0.00003 0.00002 -0.00001 3.12814 D14 -3.08649 0.00000 0.00131 0.00004 0.00135 -3.08514 D15 0.11983 0.00000 0.00221 -0.00002 0.00218 0.12201 D16 0.02626 0.00000 0.00060 0.00000 0.00059 0.02685 D17 -3.05061 0.00000 0.00149 -0.00006 0.00143 -3.04918 D18 0.00165 0.00000 -0.00042 -0.00002 -0.00044 0.00121 D19 -3.13594 -0.00001 -0.00040 -0.00001 -0.00041 -3.13636 D20 3.13897 0.00000 -0.00046 0.00000 -0.00046 3.13850 D21 0.00138 0.00000 -0.00044 0.00000 -0.00044 0.00094 D22 0.00709 0.00000 0.00038 -0.00003 0.00035 0.00744 D23 3.13783 0.00000 0.00028 0.00000 0.00028 3.13811 D24 -3.13851 0.00000 0.00036 -0.00004 0.00032 -3.13818 D25 -0.00777 0.00000 0.00026 -0.00001 0.00025 -0.00751 D26 -3.12315 0.00000 0.00005 0.00016 0.00020 -3.12294 D27 0.01978 0.00000 -0.00002 0.00016 0.00014 0.01991 D28 0.02227 0.00000 0.00006 0.00016 0.00023 0.02250 D29 -3.11799 0.00000 -0.00001 0.00016 0.00016 -3.11784 D30 0.00071 0.00001 0.00015 0.00006 0.00021 0.00092 D31 3.12789 0.00000 -0.00007 0.00006 -0.00001 3.12789 D32 -3.12982 0.00000 0.00024 0.00004 0.00028 -3.12954 D33 -0.00264 0.00000 0.00003 0.00004 0.00007 -0.00257 D34 -0.01765 -0.00001 -0.00064 -0.00005 -0.00069 -0.01834 D35 3.06083 0.00000 -0.00150 0.00001 -0.00148 3.05935 D36 3.13804 0.00000 -0.00043 -0.00005 -0.00048 3.13756 D37 -0.06667 0.00000 -0.00129 0.00001 -0.00128 -0.06794 D38 0.57631 0.00000 0.00926 -0.00033 0.00894 0.58525 D39 -2.59932 0.00001 0.00870 -0.00031 0.00839 -2.59093 D40 -2.50407 -0.00001 0.01010 -0.00038 0.00972 -2.49435 D41 0.60348 0.00000 0.00954 -0.00037 0.00917 0.61265 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.037676 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-6.112893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105169 0.414103 0.008586 2 8 0 0.353614 0.555578 1.412862 3 6 0 1.196656 -0.337309 1.922139 4 6 0 1.305004 -0.197788 3.413330 5 6 0 2.572895 -0.079945 3.961797 6 6 0 2.693204 0.104319 5.326544 7 6 0 1.604248 0.175716 6.175314 8 6 0 0.336543 0.047810 5.631143 9 6 0 0.211927 -0.146241 4.268053 10 7 0 -1.146269 -0.384468 3.741098 11 8 0 -1.249697 -1.177950 2.832657 12 8 0 -2.056905 0.202424 4.280335 13 1 0 -0.550991 0.082850 6.247366 14 1 0 1.756115 0.317755 7.235650 15 7 0 4.048965 0.235940 5.903467 16 8 0 4.127426 0.376589 7.103780 17 8 0 4.983710 0.195244 5.136262 18 1 0 3.450923 -0.127399 3.332175 19 8 0 1.847751 -1.117631 1.290819 20 1 0 -0.581022 1.214054 -0.249723 21 1 0 1.036692 0.503468 -0.547170 22 1 0 -0.343834 -0.559941 -0.181748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433084 0.000000 3 C 2.327584 1.329410 0.000000 4 C 3.661460 2.339781 1.501618 0.000000 5 C 4.686324 3.438920 2.473959 1.386452 0.000000 6 C 5.922378 4.581946 3.744952 2.383014 1.382376 7 C 6.350795 4.938555 4.303350 2.803143 2.429670 8 C 5.639224 4.248767 3.826856 2.432475 2.793620 9 C 4.297493 2.943594 2.551375 1.388534 2.381671 10 N 4.016897 2.924726 2.966503 2.480126 3.738131 11 O 3.513641 2.755276 2.742329 2.797213 4.134342 12 O 4.792412 3.762675 4.054388 3.494897 4.649328 13 H 6.281930 4.941074 4.683844 3.399299 3.874144 14 H 7.413862 5.994033 5.382890 3.883222 3.397559 15 N 7.094708 5.824373 4.931050 3.730713 2.459400 16 O 8.156085 6.830830 5.995704 4.681388 3.535116 17 O 7.081039 5.952423 4.995595 4.081157 2.695761 18 H 4.746950 3.707229 2.667205 2.148606 1.081485 19 O 2.650835 2.246547 1.196408 2.376076 2.955799 20 H 1.085128 2.017752 3.206845 4.355267 5.418351 21 H 1.088387 2.076303 2.613423 4.031043 4.799070 22 H 1.089309 2.067269 2.617063 3.971701 5.089860 6 7 8 9 10 6 C 0.000000 7 C 1.382510 0.000000 8 C 2.376936 1.385481 0.000000 9 C 2.709228 2.383245 1.382461 0.000000 10 N 4.182595 3.715448 2.440874 1.476188 0.000000 11 O 4.838404 4.598996 3.442407 2.293715 1.210610 12 O 4.864947 4.122584 2.752668 2.295500 1.210156 13 H 3.372414 2.158441 1.081052 2.133590 2.618037 14 H 2.137376 1.080533 2.159282 3.377342 4.596612 15 N 1.479274 2.460522 3.727148 4.188495 5.661378 16 O 2.299933 2.696076 4.080141 4.862698 6.300690 17 O 2.300194 3.535643 4.675768 4.862130 6.313414 18 H 2.146005 3.403752 3.874960 3.371545 4.622497 19 O 4.300585 5.058689 4.741352 3.533192 3.937710 20 H 6.561008 6.865468 6.065199 4.784295 4.336062 21 H 6.115870 6.754356 6.234532 4.928360 4.893158 22 H 6.325040 6.689429 5.884045 4.503416 4.007920 11 12 13 14 15 11 O 0.000000 12 O 2.157033 0.000000 13 H 3.706486 2.480179 0.000000 14 H 5.537001 4.825589 2.520838 0.000000 15 N 6.285282 6.318016 4.615332 2.653029 0.000000 16 O 7.040777 6.800598 4.765219 2.375704 1.211070 17 O 6.785840 7.092455 5.646246 3.852247 1.209962 18 H 4.842417 5.598568 4.955588 4.278744 2.664810 19 O 3.460504 5.091768 5.635821 6.116351 5.287156 20 H 3.958520 4.870632 6.594899 7.892805 7.762424 21 H 4.413386 5.741583 6.990234 7.818205 7.124329 22 H 3.207673 4.840042 6.464488 7.758733 7.547182 16 17 18 19 20 16 O 0.000000 17 O 2.153424 0.000000 18 H 3.864798 2.389197 0.000000 19 O 6.420290 5.132768 2.778103 0.000000 20 H 8.771821 7.811085 5.557524 3.702562 0.000000 21 H 8.252621 6.926423 4.612572 2.581469 1.791761 22 H 8.599313 7.565333 5.189888 2.698615 1.791071 21 22 21 H 0.000000 22 H 1.780513 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 -3.512998 -1.831556 -0.719254 2 8 0 -2.329958 -1.025055 -0.780112 3 6 0 -1.438508 -1.270810 0.175007 4 6 0 -0.291636 -0.303445 0.113810 5 6 0 0.992999 -0.823992 0.082267 6 6 0 2.061230 0.046307 -0.029198 7 6 0 1.909271 1.418076 -0.109758 8 6 0 0.627144 1.941491 -0.067955 9 6 0 -0.443579 1.075417 0.053155 10 7 0 -1.784154 1.675367 0.201641 11 8 0 -2.556896 1.112081 0.944039 12 8 0 -1.997008 2.703540 -0.400049 13 1 0 0.447936 3.006582 -0.114211 14 1 0 2.779966 2.052578 -0.192511 15 7 0 3.428471 -0.517004 -0.068993 16 8 0 4.347430 0.267935 -0.146940 17 8 0 3.532798 -1.721554 -0.022275 18 1 0 1.155185 -1.891697 0.139810 19 8 0 -1.485696 -2.178442 0.953062 20 1 0 -4.122419 -1.522030 -1.562049 21 1 0 -3.251580 -2.885567 -0.792106 22 1 0 -4.028198 -1.645365 0.222285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9106954 0.3621236 0.2737613 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 1102.0959469775 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.81D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 -0.000232 -0.000173 Ang= -0.07 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) = -869.052622461 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000017974 0.000008205 0.000011717 2 8 -0.000006926 0.000010704 0.000001660 3 6 -0.000012624 -0.000016169 0.000001792 4 6 0.000008918 0.000005501 -0.000002476 5 6 -0.000004691 -0.000009588 -0.000010183 6 6 0.000003642 -0.000003985 0.000001055 7 6 0.000016686 -0.000000909 -0.000002247 8 6 0.000001203 0.000001617 -0.000004166 9 6 -0.000001912 0.000006210 0.000005538 10 7 -0.000005280 0.000005411 0.000007157 11 8 0.000003586 0.000009579 0.000004197 12 8 0.000005429 0.000017306 0.000014303 13 1 0.000010792 0.000007856 0.000006461 14 1 0.000013783 -0.000002434 -0.000002219 15 7 0.000010749 -0.000012090 -0.000007832 16 8 0.000011066 -0.000010901 -0.000008752 17 8 0.000004139 -0.000014712 -0.000018042 18 1 -0.000000488 -0.000009279 -0.000008729 19 8 -0.000014566 0.000001030 0.000004763 20 1 0.000000597 0.000011715 0.000003345 21 1 -0.000012661 -0.000004527 -0.000002757 22 1 -0.000013468 -0.000000539 0.000005419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018042 RMS 0.000008869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015556 RMS 0.000004940 Search for a local minimum. Step number 29 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 7.59D-07 DEPred=-6.11D-07 R=-1.24D+00 Trust test=-1.24D+00 RLast= 3.35D-02 DXMaxT set to 3.00D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 -1 ITU= 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00164 0.00200 0.00481 0.00959 0.02096 Eigenvalues --- 0.02138 0.02296 0.02546 0.02662 0.02770 Eigenvalues --- 0.02829 0.02846 0.02886 0.03280 0.07425 Eigenvalues --- 0.10583 0.10697 0.11482 0.11919 0.15584 Eigenvalues --- 0.15869 0.15979 0.16023 0.16326 0.16603 Eigenvalues --- 0.22146 0.22793 0.23421 0.24905 0.24993 Eigenvalues --- 0.25020 0.25267 0.26276 0.26769 0.27591 Eigenvalues --- 0.30000 0.30602 0.31954 0.32344 0.32719 Eigenvalues --- 0.33334 0.33442 0.33895 0.34734 0.35639 Eigenvalues --- 0.38504 0.42839 0.48137 0.50533 0.50994 Eigenvalues --- 0.52286 0.56157 0.56513 0.59077 0.68850 Eigenvalues --- 0.89807 0.94502 0.95008 0.95253 0.98117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.00405784D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78643 0.37314 -0.66235 0.55969 -0.05692 Iteration 1 RMS(Cart)= 0.00048528 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70814 0.00000 0.00000 0.00000 0.00000 2.70813 R2 2.05060 0.00000 -0.00001 0.00001 0.00000 2.05059 R3 2.05675 0.00000 -0.00001 0.00000 -0.00001 2.05675 R4 2.05849 0.00000 0.00001 0.00000 0.00001 2.05851 R5 2.51222 0.00000 0.00001 0.00001 0.00002 2.51224 R6 2.83765 -0.00001 -0.00001 -0.00001 -0.00002 2.83763 R7 2.26088 -0.00001 -0.00001 -0.00001 -0.00001 2.26087 R8 2.62001 -0.00001 0.00000 -0.00001 -0.00002 2.62000 R9 2.62395 -0.00001 0.00000 0.00000 0.00000 2.62395 R10 2.61231 0.00000 0.00000 0.00001 0.00001 2.61232 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.61256 0.00000 0.00000 -0.00001 -0.00001 2.61256 R13 2.79542 0.00000 -0.00001 0.00001 0.00000 2.79542 R14 2.61818 0.00001 0.00000 0.00001 0.00001 2.61819 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61247 -0.00001 0.00000 -0.00001 -0.00001 2.61247 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.78959 -0.00001 0.00000 0.00000 0.00000 2.78959 R19 2.28772 0.00000 0.00001 0.00000 0.00001 2.28773 R20 2.28686 0.00000 -0.00001 0.00000 -0.00001 2.28685 R21 2.28859 0.00000 0.00000 0.00000 0.00000 2.28859 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84431 0.00000 -0.00001 0.00003 0.00001 1.84432 A2 1.92184 0.00000 -0.00001 0.00002 0.00002 1.92185 A3 1.90811 0.00000 -0.00002 -0.00003 -0.00004 1.90807 A4 1.93814 0.00000 0.00006 -0.00004 0.00002 1.93817 A5 1.93579 0.00001 -0.00004 0.00004 0.00000 1.93578 A6 1.91451 0.00000 0.00002 -0.00002 -0.00001 1.91450 A7 2.00316 0.00000 -0.00003 0.00001 -0.00002 2.00314 A8 1.94312 0.00000 -0.00003 -0.00001 -0.00004 1.94307 A9 2.19078 0.00000 0.00000 0.00002 0.00002 2.19080 A10 2.14760 0.00000 0.00003 0.00000 0.00002 2.14763 A11 2.05638 0.00001 0.00004 0.00002 0.00005 2.05643 A12 2.16269 -0.00001 -0.00004 -0.00002 -0.00006 2.16262 A13 2.06375 0.00000 0.00000 0.00001 0.00001 2.06377 A14 2.07312 0.00000 -0.00001 0.00000 -0.00001 2.07311 A15 2.10413 0.00000 0.00001 0.00000 0.00001 2.10415 A16 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A17 2.14652 0.00000 0.00001 -0.00001 0.00000 2.14652 A18 2.06764 0.00000 -0.00001 0.00000 -0.00001 2.06763 A19 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A20 2.06554 0.00000 0.00000 0.00000 0.00000 2.06555 A21 2.09271 0.00000 -0.00001 0.00000 -0.00001 2.09271 A22 2.12488 0.00000 0.00001 0.00000 0.00000 2.12488 A23 2.07453 0.00000 -0.00001 0.00000 -0.00001 2.07452 A24 2.12272 0.00000 0.00000 -0.00001 0.00000 2.12271 A25 2.08585 0.00000 0.00000 0.00001 0.00001 2.08586 A26 2.14264 0.00000 0.00001 -0.00001 0.00000 2.14264 A27 2.09274 -0.00002 -0.00001 -0.00001 -0.00002 2.09272 A28 2.04604 0.00001 0.00001 0.00001 0.00002 2.04606 A29 2.04008 -0.00001 -0.00002 0.00000 -0.00002 2.04006 A30 2.04319 0.00000 0.00000 0.00001 0.00001 2.04320 A31 2.19932 0.00001 0.00002 -0.00001 0.00001 2.19934 A32 2.04457 0.00000 -0.00001 0.00001 0.00001 2.04458 A33 2.04626 -0.00001 -0.00002 0.00000 -0.00002 2.04625 A34 2.19235 0.00001 0.00003 -0.00002 0.00001 2.19236 D1 -3.12826 0.00001 0.00071 0.00018 0.00088 -3.12737 D2 -1.03390 0.00001 0.00077 0.00016 0.00093 -1.03297 D3 1.07061 0.00000 0.00078 0.00013 0.00090 1.07151 D4 -3.05159 0.00000 0.00008 -0.00004 0.00003 -3.05156 D5 0.15112 0.00001 0.00011 -0.00006 0.00005 0.15117 D6 -2.23003 0.00001 0.00047 -0.00006 0.00041 -2.22963 D7 0.88208 0.00001 0.00050 -0.00003 0.00047 0.88255 D8 0.85222 0.00000 0.00043 -0.00005 0.00039 0.85261 D9 -2.31885 0.00000 0.00046 -0.00001 0.00045 -2.31840 D10 3.09608 0.00000 0.00001 0.00003 0.00004 3.09612 D11 -0.04122 0.00000 0.00003 0.00003 0.00006 -0.04116 D12 -0.01774 0.00000 -0.00001 0.00000 -0.00001 -0.01776 D13 3.12814 0.00000 0.00000 0.00000 0.00000 3.12814 D14 -3.08514 0.00000 -0.00003 -0.00004 -0.00007 -3.08522 D15 0.12201 0.00000 -0.00003 -0.00002 -0.00005 0.12196 D16 0.02685 0.00000 0.00000 -0.00001 -0.00001 0.02684 D17 -3.04918 0.00000 0.00000 0.00001 0.00001 -3.04917 D18 0.00121 0.00000 0.00002 0.00001 0.00003 0.00124 D19 -3.13636 0.00000 0.00002 0.00000 0.00002 -3.13634 D20 3.13850 0.00000 0.00000 0.00001 0.00002 3.13852 D21 0.00094 0.00000 0.00000 0.00000 0.00001 0.00095 D22 0.00744 0.00000 0.00000 -0.00002 -0.00002 0.00742 D23 3.13811 0.00000 0.00000 -0.00002 -0.00002 3.13809 D24 -3.13818 0.00000 0.00000 -0.00001 -0.00001 -3.13819 D25 -0.00751 0.00000 0.00000 -0.00001 -0.00001 -0.00753 D26 -3.12294 0.00000 0.00008 0.00002 0.00010 -3.12284 D27 0.01991 0.00000 0.00008 0.00002 0.00010 0.02002 D28 0.02250 0.00000 0.00008 0.00001 0.00009 0.02259 D29 -3.11784 0.00000 0.00008 0.00001 0.00010 -3.11774 D30 0.00092 0.00000 -0.00002 0.00001 -0.00001 0.00091 D31 3.12789 0.00000 -0.00001 0.00000 -0.00001 3.12788 D32 -3.12954 0.00000 -0.00002 0.00002 -0.00001 -3.12955 D33 -0.00257 0.00000 -0.00001 0.00001 0.00000 -0.00258 D34 -0.01834 0.00000 0.00002 0.00000 0.00002 -0.01831 D35 3.05935 0.00000 0.00002 -0.00002 0.00000 3.05934 D36 3.13756 0.00000 0.00001 0.00001 0.00002 3.13758 D37 -0.06794 0.00000 0.00001 -0.00001 -0.00001 -0.06795 D38 0.58525 -0.00001 -0.00033 0.00014 -0.00019 0.58506 D39 -2.59093 0.00000 -0.00030 0.00014 -0.00017 -2.59110 D40 -2.49435 0.00000 -0.00032 0.00015 -0.00017 -2.49452 D41 0.61265 0.00000 -0.00030 0.00016 -0.00014 0.61251 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-3.081900D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105244 0.414247 0.008633 2 8 0 0.353830 0.555750 1.412880 3 6 0 1.196575 -0.337429 1.922165 4 6 0 1.305009 -0.197817 3.413332 5 6 0 2.572891 -0.079890 3.961777 6 6 0 2.693190 0.104404 5.326526 7 6 0 1.604238 0.175714 6.175303 8 6 0 0.336533 0.047707 5.631145 9 6 0 0.211929 -0.146343 4.268058 10 7 0 -1.146237 -0.384685 3.741079 11 8 0 -1.249530 -1.178041 2.832504 12 8 0 -2.056954 0.201996 4.280395 13 1 0 -0.550991 0.082671 6.247382 14 1 0 1.756109 0.317761 7.235637 15 7 0 4.048948 0.236143 5.903425 16 8 0 4.127428 0.376710 7.103746 17 8 0 4.983668 0.195622 5.136180 18 1 0 3.450922 -0.127288 3.332154 19 8 0 1.847368 -1.118017 1.290875 20 1 0 -0.579943 1.214984 -0.249897 21 1 0 1.036886 0.502271 -0.547130 22 1 0 -0.344987 -0.559290 -0.181432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327579 1.329421 0.000000 4 C 3.661424 2.339746 1.501609 0.000000 5 C 4.686235 3.438771 2.473983 1.386443 0.000000 6 C 5.922284 4.581806 3.744963 2.383002 1.382380 7 C 6.350724 4.938484 4.303334 2.803132 2.429674 8 C 5.639191 4.248784 3.826818 2.432472 2.793629 9 C 4.297480 2.943656 2.551324 1.388535 2.381673 10 N 4.016920 2.924915 2.966387 2.480109 3.738117 11 O 3.513551 2.755382 2.742039 2.797118 4.134259 12 O 4.792505 3.762933 4.054341 3.494917 4.649348 13 H 6.281924 4.941145 4.683799 3.399301 3.874152 14 H 7.413787 5.993957 5.382874 3.883211 3.397560 15 N 7.094582 5.824177 4.931070 3.730695 2.459394 16 O 8.155979 6.830670 5.995721 4.681377 3.535115 17 O 7.080858 5.952147 4.995609 4.081119 2.695732 18 H 4.746852 3.707038 2.667266 2.148606 1.081485 19 O 2.650843 2.246561 1.196401 2.376078 2.955979 20 H 1.085127 2.017759 3.206846 4.355261 5.418050 21 H 1.088383 2.076310 2.613047 4.030790 4.798798 22 H 1.089315 2.067242 2.617395 3.971836 5.090189 6 7 8 9 10 6 C 0.000000 7 C 1.382506 0.000000 8 C 2.376939 1.385485 0.000000 9 C 2.709223 2.383240 1.382457 0.000000 10 N 4.182589 3.715455 2.440884 1.476187 0.000000 11 O 4.838373 4.599016 3.442448 2.293704 1.210617 12 O 4.864955 4.122584 2.752655 2.295501 1.210150 13 H 3.372412 2.158441 1.081050 2.133593 2.618070 14 H 2.137369 1.080532 2.159286 3.377337 4.596626 15 N 1.479272 2.460523 3.727152 4.188488 5.661370 16 O 2.299935 2.696088 4.080157 4.862700 6.300698 17 O 2.300183 3.535636 4.675760 4.862106 6.313382 18 H 2.146010 3.403755 3.874971 3.371551 4.622482 19 O 4.300721 5.058704 4.741252 3.533048 3.937378 20 H 6.560739 6.865416 6.065404 4.784579 4.336764 21 H 6.115674 6.754230 6.234436 4.928213 4.893000 22 H 6.325236 6.689379 5.883788 4.503181 4.007316 11 12 13 14 15 11 O 0.000000 12 O 2.157041 0.000000 13 H 3.706581 2.480161 0.000000 14 H 5.537045 4.825588 2.520838 0.000000 15 N 6.285248 6.318024 4.615333 2.653028 0.000000 16 O 7.040770 6.800619 4.765231 2.375716 1.211069 17 O 6.785767 7.092444 5.646236 3.852243 1.209963 18 H 4.842312 5.598597 4.955597 4.278742 2.664799 19 O 3.459913 5.091502 5.635666 6.116369 5.287374 20 H 3.959308 4.871474 6.595271 7.892741 7.761968 21 H 4.412830 5.741690 6.990193 7.818106 7.124114 22 H 3.207002 4.839245 6.464070 7.758655 7.547507 16 17 18 19 20 16 O 0.000000 17 O 2.153429 0.000000 18 H 3.864787 2.389161 0.000000 19 O 6.420463 5.133069 2.778444 0.000000 20 H 8.771438 7.810422 5.557037 3.702528 0.000000 21 H 8.252461 6.926119 4.612240 2.580790 1.791771 22 H 8.599559 7.565808 5.190456 2.699312 1.791073 21 22 21 H 0.000000 22 H 1.780511 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 -3.512863 -1.831612 -0.719445 2 8 0 -2.329736 -1.025243 -0.780328 3 6 0 -1.438558 -1.270709 0.175134 4 6 0 -0.291628 -0.303434 0.113831 5 6 0 0.992990 -0.823999 0.082309 6 6 0 2.061228 0.046293 -0.029199 7 6 0 1.909282 1.418059 -0.109787 8 6 0 0.627158 1.941492 -0.067991 9 6 0 -0.443566 1.075428 0.053132 10 7 0 -1.784149 1.675358 0.201617 11 8 0 -2.556925 1.111945 0.943894 12 8 0 -1.996981 2.703598 -0.399954 13 1 0 0.447969 3.006584 -0.114264 14 1 0 2.779986 2.052545 -0.192554 15 7 0 3.428457 -0.517042 -0.068998 16 8 0 4.347437 0.267878 -0.146877 17 8 0 3.532740 -1.721600 -0.022358 18 1 0 1.155172 -1.891703 0.139889 19 8 0 -1.485998 -2.178044 0.953510 20 1 0 -4.121641 -1.523020 -1.563045 21 1 0 -3.251459 -2.885721 -0.790858 22 1 0 -4.028742 -1.644279 0.221502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9106984 0.3621244 0.2737673 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 1102.0998630081 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.81D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000008 0.000004 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) = -869.052622547 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000019592 0.000005970 0.000010915 2 8 -0.000003582 0.000006153 0.000000070 3 6 -0.000013576 -0.000006342 0.000001224 4 6 0.000002389 0.000000140 0.000001202 5 6 -0.000002357 -0.000006914 -0.000008708 6 6 0.000004328 -0.000004862 -0.000001573 7 6 0.000014833 -0.000000872 -0.000002079 8 6 0.000004701 0.000003402 -0.000001699 9 6 -0.000000023 0.000004667 0.000007781 10 7 0.000003440 0.000003490 0.000001786 11 8 -0.000002342 0.000014052 0.000006600 12 8 0.000000598 0.000016877 0.000015522 13 1 0.000009497 0.000007904 0.000006399 14 1 0.000013464 -0.000002388 -0.000001698 15 7 0.000009188 -0.000012029 -0.000009973 16 8 0.000012052 -0.000010952 -0.000009240 17 8 0.000006680 -0.000014735 -0.000014919 18 1 -0.000001085 -0.000009295 -0.000007702 19 8 -0.000012596 -0.000002717 0.000000689 20 1 -0.000000970 0.000011339 0.000003392 21 1 -0.000011619 -0.000003416 -0.000002485 22 1 -0.000013428 0.000000529 0.000004496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019592 RMS 0.000008253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012704 RMS 0.000003347 Search for a local minimum. Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -8.68D-08 DEPred=-3.08D-08 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.84D-03 DXMaxT set to 3.00D-01 ITU= 0 -1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 0 ITU= -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00112 0.00229 0.00482 0.00949 0.02031 Eigenvalues --- 0.02154 0.02330 0.02535 0.02735 0.02771 Eigenvalues --- 0.02803 0.02848 0.02891 0.03541 0.07548 Eigenvalues --- 0.10462 0.10612 0.11490 0.11910 0.15470 Eigenvalues --- 0.15855 0.15979 0.16036 0.16324 0.16700 Eigenvalues --- 0.21464 0.22398 0.23258 0.24895 0.24984 Eigenvalues --- 0.25146 0.25274 0.26328 0.26932 0.27588 Eigenvalues --- 0.30221 0.30561 0.31958 0.32337 0.32709 Eigenvalues --- 0.33332 0.33451 0.33893 0.34415 0.35812 Eigenvalues --- 0.37841 0.42839 0.48129 0.49899 0.51015 Eigenvalues --- 0.51810 0.56164 0.56422 0.59105 0.68147 Eigenvalues --- 0.90172 0.94493 0.94923 0.95278 0.97959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.38443912D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03801 -0.10849 0.24185 -0.27275 0.10138 Iteration 1 RMS(Cart)= 0.00208202 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000420 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 2.70813 0.00000 0.00000 0.00000 0.00000 2.70813 R2 2.05059 0.00000 -0.00001 0.00000 0.00000 2.05059 R3 2.05675 0.00000 -0.00001 0.00000 -0.00001 2.05673 R4 2.05851 0.00000 0.00003 0.00000 0.00004 2.05854 R5 2.51224 0.00000 0.00001 0.00000 0.00001 2.51225 R6 2.83763 0.00000 0.00004 0.00000 0.00004 2.83767 R7 2.26087 0.00000 -0.00002 0.00000 -0.00002 2.26085 R8 2.62000 0.00000 0.00001 -0.00001 0.00000 2.62000 R9 2.62395 -0.00001 -0.00001 0.00001 0.00000 2.62395 R10 2.61232 0.00000 0.00000 0.00001 0.00000 2.61232 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.61256 0.00000 0.00000 -0.00001 -0.00001 2.61255 R13 2.79542 0.00000 0.00001 0.00000 0.00001 2.79542 R14 2.61819 0.00000 -0.00002 0.00001 -0.00001 2.61818 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61247 0.00000 0.00002 -0.00001 0.00001 2.61248 R17 2.04289 0.00000 -0.00001 0.00000 -0.00001 2.04288 R18 2.78959 -0.00001 0.00002 0.00000 0.00003 2.78962 R19 2.28773 0.00000 0.00002 0.00000 0.00002 2.28775 R20 2.28685 0.00001 0.00000 0.00000 0.00001 2.28686 R21 2.28859 0.00000 0.00000 0.00000 0.00000 2.28858 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84432 0.00000 0.00002 0.00001 0.00003 1.84435 A2 1.92185 0.00000 0.00003 0.00000 0.00003 1.92188 A3 1.90807 0.00000 -0.00010 0.00000 -0.00010 1.90796 A4 1.93817 0.00000 0.00006 0.00000 0.00006 1.93823 A5 1.93578 0.00001 -0.00001 0.00001 0.00000 1.93579 A6 1.91450 0.00000 -0.00001 -0.00001 -0.00003 1.91448 A7 2.00314 0.00000 -0.00005 0.00000 -0.00005 2.00309 A8 1.94307 0.00000 -0.00005 -0.00001 -0.00006 1.94301 A9 2.19080 0.00000 0.00004 0.00000 0.00004 2.19084 A10 2.14763 0.00000 0.00001 0.00000 0.00001 2.14763 A11 2.05643 0.00001 0.00002 0.00000 0.00002 2.05645 A12 2.16262 -0.00001 -0.00001 0.00000 -0.00002 2.16261 A13 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A14 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A15 2.10415 0.00000 0.00006 0.00000 0.00006 2.10420 A16 2.10592 0.00000 -0.00005 0.00000 -0.00005 2.10587 A17 2.14652 0.00000 0.00001 0.00000 0.00001 2.14653 A18 2.06763 0.00000 -0.00001 0.00000 0.00000 2.06763 A19 2.06903 0.00000 0.00000 0.00000 0.00000 2.06902 A20 2.06555 0.00000 -0.00001 0.00000 -0.00001 2.06553 A21 2.09271 0.00000 0.00000 0.00001 0.00001 2.09271 A22 2.12488 0.00000 0.00001 0.00000 0.00001 2.12488 A23 2.07452 0.00000 0.00001 0.00000 0.00001 2.07454 A24 2.12271 0.00000 0.00001 -0.00001 0.00000 2.12271 A25 2.08586 0.00000 -0.00002 0.00000 -0.00001 2.08585 A26 2.14264 0.00000 0.00000 0.00000 -0.00001 2.14263 A27 2.09272 -0.00001 -0.00005 0.00002 -0.00004 2.09268 A28 2.04606 0.00001 0.00007 -0.00001 0.00006 2.04612 A29 2.04006 -0.00001 0.00004 0.00002 0.00006 2.04012 A30 2.04320 0.00000 0.00001 -0.00001 0.00000 2.04320 A31 2.19934 0.00001 -0.00005 -0.00001 -0.00006 2.19928 A32 2.04458 0.00000 0.00000 0.00000 -0.00001 2.04457 A33 2.04625 0.00000 -0.00001 0.00001 0.00000 2.04625 A34 2.19236 0.00000 0.00001 0.00000 0.00001 2.19236 D1 -3.12737 0.00001 0.00228 0.00021 0.00249 -3.12488 D2 -1.03297 0.00001 0.00239 0.00021 0.00260 -1.03037 D3 1.07151 0.00000 0.00233 0.00019 0.00252 1.07403 D4 -3.05156 0.00000 0.00021 -0.00001 0.00020 -3.05137 D5 0.15117 0.00001 0.00031 -0.00003 0.00028 0.15145 D6 -2.22963 0.00001 0.00254 -0.00006 0.00248 -2.22714 D7 0.88255 0.00001 0.00271 -0.00006 0.00265 0.88519 D8 0.85261 0.00000 0.00244 -0.00004 0.00240 0.85501 D9 -2.31840 0.00000 0.00261 -0.00004 0.00256 -2.31584 D10 3.09612 0.00000 0.00015 0.00001 0.00017 3.09629 D11 -0.04116 0.00000 0.00015 0.00002 0.00017 -0.04099 D12 -0.01776 0.00000 0.00000 0.00001 0.00001 -0.01774 D13 3.12814 0.00000 0.00000 0.00002 0.00002 3.12817 D14 -3.08522 0.00000 -0.00028 -0.00001 -0.00029 -3.08551 D15 0.12196 0.00000 -0.00044 -0.00004 -0.00048 0.12148 D16 0.02684 0.00000 -0.00012 -0.00002 -0.00013 0.02671 D17 -3.04917 0.00000 -0.00028 -0.00005 -0.00032 -3.04949 D18 0.00124 0.00000 0.00010 0.00001 0.00011 0.00134 D19 -3.13634 0.00000 0.00009 0.00001 0.00010 -3.13623 D20 3.13852 0.00000 0.00010 0.00000 0.00010 3.13862 D21 0.00095 0.00000 0.00009 0.00000 0.00010 0.00104 D22 0.00742 0.00000 -0.00008 -0.00002 -0.00011 0.00732 D23 3.13809 0.00000 -0.00006 -0.00002 -0.00008 3.13801 D24 -3.13819 0.00000 -0.00008 -0.00003 -0.00011 -3.13830 D25 -0.00753 0.00000 -0.00006 -0.00002 -0.00008 -0.00760 D26 -3.12284 0.00000 0.00004 0.00004 0.00009 -3.12276 D27 0.02002 0.00000 0.00006 0.00005 0.00011 0.02013 D28 0.02259 0.00000 0.00004 0.00005 0.00008 0.02267 D29 -3.11774 0.00000 0.00006 0.00006 0.00011 -3.11763 D30 0.00091 0.00000 -0.00003 0.00002 -0.00001 0.00090 D31 3.12788 0.00000 0.00001 0.00002 0.00003 3.12792 D32 -3.12955 0.00000 -0.00005 0.00001 -0.00004 -3.12959 D33 -0.00258 0.00000 -0.00001 0.00002 0.00001 -0.00257 D34 -0.01831 0.00000 0.00013 0.00000 0.00013 -0.01818 D35 3.05934 0.00000 0.00028 0.00003 0.00031 3.05966 D36 3.13758 0.00000 0.00009 0.00000 0.00009 3.13767 D37 -0.06795 0.00000 0.00024 0.00002 0.00027 -0.06768 D38 0.58506 -0.00001 -0.00227 0.00005 -0.00222 0.58284 D39 -2.59110 0.00000 -0.00214 0.00005 -0.00208 -2.59318 D40 -2.49452 0.00000 -0.00242 0.00003 -0.00239 -2.49691 D41 0.61251 0.00000 -0.00229 0.00003 -0.00226 0.61025 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008918 0.001800 NO RMS Displacement 0.002082 0.001200 NO Predicted change in Energy=-8.574238D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106171 0.414925 0.008500 2 8 0 0.355197 0.556642 1.412647 3 6 0 1.196002 -0.338167 1.922287 4 6 0 1.304666 -0.198153 3.413422 5 6 0 2.572600 -0.079698 3.961631 6 6 0 2.693072 0.104769 5.326341 7 6 0 1.604258 0.175631 6.175329 8 6 0 0.336511 0.047098 5.631407 9 6 0 0.211717 -0.146992 4.268335 10 7 0 -1.146487 -0.385499 3.741489 11 8 0 -1.249530 -1.176958 2.831218 12 8 0 -2.057498 0.199225 4.282440 13 1 0 -0.550914 0.081727 6.247799 14 1 0 1.756269 0.317768 7.235630 15 7 0 4.048881 0.237206 5.902966 16 8 0 4.127526 0.377821 7.103268 17 8 0 4.983466 0.197188 5.135526 18 1 0 3.450571 -0.126809 3.331904 19 8 0 1.845187 -1.120361 1.291351 20 1 0 -0.575224 1.218589 -0.250960 21 1 0 1.038293 0.497937 -0.547215 22 1 0 -0.348607 -0.556711 -0.180576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327544 1.329425 0.000000 4 C 3.661386 2.339724 1.501632 0.000000 5 C 4.685635 3.437896 2.474016 1.386442 0.000000 6 C 5.921798 4.581141 3.744997 2.383001 1.382380 7 C 6.350694 4.938468 4.303374 2.803141 2.429678 8 C 5.639631 4.249461 3.826843 2.432473 2.793622 9 C 4.298033 2.944595 2.551334 1.388535 2.381673 10 N 4.018089 2.926806 2.966310 2.480097 3.738127 11 O 3.512799 2.755515 2.740503 2.796594 4.134066 12 O 4.795264 3.766239 4.055167 3.495318 4.649573 13 H 6.282646 4.942194 4.683811 3.399294 3.874141 14 H 7.413749 5.993930 5.382914 3.883219 3.397564 15 N 7.093750 5.823085 4.931104 3.730695 2.459393 16 O 8.155269 6.829760 5.995752 4.681372 3.535110 17 O 7.079676 5.950623 4.995637 4.081116 2.695731 18 H 4.745893 3.705670 2.667353 2.148637 1.081484 19 O 2.650846 2.246579 1.196389 2.376093 2.956773 20 H 1.085125 2.017782 3.206826 4.355323 5.416666 21 H 1.088376 2.076325 2.611969 4.030154 4.797651 22 H 1.089334 2.067185 2.618322 3.972241 5.091059 6 7 8 9 10 6 C 0.000000 7 C 1.382504 0.000000 8 C 2.376925 1.385480 0.000000 9 C 2.709222 2.383251 1.382465 0.000000 10 N 4.182623 3.715514 2.440945 1.476202 0.000000 11 O 4.838655 4.599639 3.443094 2.293769 1.210627 12 O 4.864830 4.122141 2.752115 2.295518 1.210153 13 H 3.372397 2.158434 1.081047 2.133588 2.618129 14 H 2.137370 1.080531 2.159284 3.377349 4.596694 15 N 1.479275 2.460519 3.727141 4.188491 5.661414 16 O 2.299931 2.696077 4.080141 4.862698 6.300749 17 O 2.300186 3.535633 4.675748 4.862106 6.313414 18 H 2.145977 3.403734 3.874962 3.371570 4.622513 19 O 4.301279 5.058743 4.740796 3.532436 3.936155 20 H 6.559622 6.865500 6.066786 4.786242 4.340402 21 H 6.114862 6.754021 6.234671 4.928355 4.893538 22 H 6.325781 6.689360 5.883292 4.502737 4.006061 11 12 13 14 15 11 O 0.000000 12 O 2.157020 0.000000 13 H 3.707476 2.479161 0.000000 14 H 5.537859 4.824957 2.520837 0.000000 15 N 6.285592 6.317865 4.615323 2.653027 0.000000 16 O 7.041341 6.800257 4.765218 2.375707 1.211067 17 O 6.785894 7.092457 5.646224 3.852243 1.209965 18 H 4.841947 5.598986 4.955584 4.278713 2.664741 19 O 3.457119 5.091058 5.634953 6.116418 5.288313 20 H 3.961459 4.877289 6.597493 7.892804 7.759914 21 H 4.410581 5.744451 6.990782 7.817968 7.122953 22 H 3.204259 4.838415 6.463168 7.758565 7.548357 16 17 18 19 20 16 O 0.000000 17 O 2.153433 0.000000 18 H 3.864727 2.389099 0.000000 19 O 6.421215 5.134434 2.779974 0.000000 20 H 8.769687 7.807466 5.554640 3.702404 0.000000 21 H 8.251526 6.924477 4.610526 2.578815 1.791799 22 H 8.600204 7.567054 5.191925 2.701296 1.791089 21 22 21 H 0.000000 22 H 1.780505 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 -3.512009 -1.832681 -0.720372 2 8 0 -2.328604 -1.026735 -0.781446 3 6 0 -1.438892 -1.270225 0.175890 4 6 0 -0.291766 -0.303175 0.114132 5 6 0 0.992756 -0.823973 0.082603 6 6 0 2.061141 0.046113 -0.029120 7 6 0 1.909451 1.417899 -0.109795 8 6 0 0.627427 1.941561 -0.067994 9 6 0 -0.443465 1.075703 0.053206 10 7 0 -1.784022 1.675829 0.201290 11 8 0 -2.557902 1.111338 0.941612 12 8 0 -1.995857 2.705200 -0.398703 13 1 0 0.448422 3.006676 -0.114364 14 1 0 2.780267 2.052219 -0.192658 15 7 0 3.428260 -0.517486 -0.069061 16 8 0 4.347376 0.267262 -0.147035 17 8 0 3.532314 -1.722067 -0.022461 18 1 0 1.154811 -1.891687 0.140329 19 8 0 -1.487528 -2.175874 0.956136 20 1 0 -4.118376 -1.527751 -1.567032 21 1 0 -3.250573 -2.887132 -0.786298 22 1 0 -4.030474 -1.641050 0.218307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9104428 0.3621538 0.2737749 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 1102.0947375884 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000055 0.000040 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) = -869.052622891 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000012597 0.000005526 0.000005021 2 8 -0.000003879 0.000003455 0.000001052 3 6 -0.000009910 -0.000002218 0.000000160 4 6 0.000000744 -0.000000939 0.000001397 5 6 -0.000001114 -0.000006620 -0.000006464 6 6 0.000005241 -0.000005828 -0.000003335 7 6 0.000012494 -0.000000617 -0.000002092 8 6 0.000006266 0.000003705 0.000000537 9 6 0.000001257 0.000004889 0.000005630 10 7 0.000001677 0.000006280 0.000003437 11 8 -0.000005652 0.000012464 0.000009759 12 8 0.000000609 0.000016059 0.000013136 13 1 0.000009670 0.000008206 0.000006172 14 1 0.000013598 -0.000002025 -0.000002032 15 7 0.000008757 -0.000011800 -0.000010552 16 8 0.000014129 -0.000011783 -0.000009628 17 8 0.000006297 -0.000015837 -0.000013475 18 1 -0.000001146 -0.000009771 -0.000007713 19 8 -0.000013373 -0.000002961 -0.000001214 20 1 -0.000006125 0.000007690 0.000005137 21 1 -0.000011894 -0.000001940 -0.000000393 22 1 -0.000015051 0.000004066 0.000005458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016059 RMS 0.000007840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004953 RMS 0.000001298 Search for a local minimum. Step number 31 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.43D-07 DEPred=-8.57D-08 R= 4.00D+00 Trust test= 4.00D+00 RLast= 8.12D-03 DXMaxT set to 3.00D-01 ITU= 0 0 -1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00120 0.00236 0.00474 0.00920 0.01814 Eigenvalues --- 0.02149 0.02289 0.02535 0.02648 0.02772 Eigenvalues --- 0.02800 0.02847 0.02883 0.03409 0.07588 Eigenvalues --- 0.10279 0.10625 0.11488 0.11916 0.15461 Eigenvalues --- 0.15825 0.15971 0.16026 0.16323 0.16745 Eigenvalues --- 0.21571 0.22385 0.23245 0.24792 0.24979 Eigenvalues --- 0.25202 0.25261 0.25835 0.26406 0.27575 Eigenvalues --- 0.29852 0.30376 0.31967 0.32333 0.32684 Eigenvalues --- 0.33333 0.33446 0.33889 0.34634 0.35967 Eigenvalues --- 0.38400 0.42800 0.48042 0.49915 0.50952 Eigenvalues --- 0.51683 0.56062 0.56243 0.58776 0.69617 Eigenvalues --- 0.89373 0.94482 0.95011 0.95288 0.98307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.89848726D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.20945 -0.13518 -0.09353 0.04420 -0.02495 Iteration 1 RMS(Cart)= 0.00091969 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70813 0.00000 0.00000 0.00000 0.00000 2.70813 R2 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05673 R4 2.05854 0.00000 0.00002 0.00000 0.00001 2.05856 R5 2.51225 0.00000 0.00000 0.00000 0.00000 2.51225 R6 2.83767 0.00000 0.00002 0.00000 0.00002 2.83769 R7 2.26085 0.00000 -0.00001 0.00000 -0.00001 2.26084 R8 2.62000 0.00000 0.00000 0.00000 0.00000 2.61999 R9 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R10 2.61232 0.00000 0.00000 0.00000 0.00000 2.61232 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R13 2.79542 0.00000 0.00000 0.00000 0.00000 2.79543 R14 2.61818 0.00000 -0.00001 0.00000 0.00000 2.61817 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61248 0.00000 0.00001 0.00000 0.00001 2.61249 R17 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R18 2.78962 0.00000 0.00001 0.00000 0.00001 2.78963 R19 2.28775 0.00000 0.00001 0.00000 0.00001 2.28776 R20 2.28686 0.00000 0.00000 0.00000 0.00001 2.28686 R21 2.28858 0.00000 0.00000 0.00000 0.00000 2.28858 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84435 0.00000 0.00001 0.00000 0.00002 1.84437 A2 1.92188 0.00000 0.00001 0.00000 0.00001 1.92189 A3 1.90796 0.00000 -0.00005 0.00000 -0.00005 1.90792 A4 1.93823 0.00000 0.00003 0.00001 0.00003 1.93826 A5 1.93579 0.00000 0.00000 0.00000 0.00000 1.93579 A6 1.91448 0.00000 -0.00001 0.00000 -0.00001 1.91447 A7 2.00309 0.00000 -0.00002 0.00000 -0.00002 2.00307 A8 1.94301 0.00000 -0.00002 0.00000 -0.00002 1.94299 A9 2.19084 0.00000 0.00002 0.00000 0.00002 2.19086 A10 2.14763 0.00000 0.00000 0.00000 0.00000 2.14764 A11 2.05645 0.00000 0.00001 0.00000 0.00001 2.05646 A12 2.16261 0.00000 -0.00001 0.00000 -0.00001 2.16260 A13 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A14 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A15 2.10420 0.00000 0.00002 0.00000 0.00003 2.10423 A16 2.10587 0.00000 -0.00002 0.00000 -0.00003 2.10584 A17 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A18 2.06763 0.00000 0.00000 0.00000 -0.00001 2.06762 A19 2.06902 0.00000 0.00000 0.00000 0.00000 2.06903 A20 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 A21 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A22 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A23 2.07454 0.00000 0.00000 0.00000 0.00001 2.07454 A24 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A25 2.08585 0.00000 -0.00001 0.00000 -0.00001 2.08584 A26 2.14263 0.00000 0.00000 0.00000 0.00000 2.14263 A27 2.09268 0.00000 -0.00002 0.00000 -0.00002 2.09266 A28 2.04612 0.00000 0.00003 0.00000 0.00003 2.04615 A29 2.04012 0.00000 0.00002 0.00000 0.00002 2.04015 A30 2.04320 0.00000 0.00000 0.00000 0.00000 2.04321 A31 2.19928 0.00000 -0.00002 0.00000 -0.00003 2.19925 A32 2.04457 0.00000 0.00000 0.00000 0.00000 2.04458 A33 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 A34 2.19236 0.00000 0.00000 0.00000 0.00000 2.19236 D1 -3.12488 0.00000 0.00109 -0.00001 0.00108 -3.12380 D2 -1.03037 0.00000 0.00113 0.00000 0.00113 -1.02924 D3 1.07403 0.00000 0.00110 -0.00001 0.00110 1.07513 D4 -3.05137 0.00000 0.00009 -0.00001 0.00008 -3.05129 D5 0.15145 0.00000 0.00013 -0.00001 0.00012 0.15157 D6 -2.22714 0.00000 0.00110 0.00001 0.00112 -2.22602 D7 0.88519 0.00000 0.00117 0.00000 0.00118 0.88637 D8 0.85501 0.00000 0.00106 0.00002 0.00108 0.85609 D9 -2.31584 0.00000 0.00114 0.00000 0.00114 -2.31470 D10 3.09629 0.00000 0.00007 0.00000 0.00007 3.09635 D11 -0.04099 0.00000 0.00007 0.00000 0.00007 -0.04092 D12 -0.01774 0.00000 0.00000 0.00000 0.00001 -0.01773 D13 3.12817 0.00000 0.00000 0.00001 0.00001 3.12818 D14 -3.08551 0.00000 -0.00013 0.00000 -0.00013 -3.08564 D15 0.12148 0.00000 -0.00020 0.00000 -0.00020 0.12128 D16 0.02671 0.00000 -0.00006 -0.00001 -0.00006 0.02665 D17 -3.04949 0.00000 -0.00013 -0.00001 -0.00014 -3.04962 D18 0.00134 0.00000 0.00005 0.00000 0.00005 0.00139 D19 -3.13623 0.00000 0.00004 0.00000 0.00005 -3.13619 D20 3.13862 0.00000 0.00004 0.00000 0.00004 3.13866 D21 0.00104 0.00000 0.00004 0.00000 0.00004 0.00108 D22 0.00732 0.00000 -0.00004 -0.00001 -0.00005 0.00727 D23 3.13801 0.00000 -0.00003 -0.00001 -0.00004 3.13797 D24 -3.13830 0.00000 -0.00004 -0.00001 -0.00005 -3.13835 D25 -0.00760 0.00000 -0.00003 -0.00001 -0.00004 -0.00764 D26 -3.12276 0.00000 0.00003 0.00003 0.00006 -3.12270 D27 0.02013 0.00000 0.00004 0.00003 0.00007 0.02019 D28 0.02267 0.00000 0.00003 0.00003 0.00006 0.02273 D29 -3.11763 0.00000 0.00004 0.00003 0.00007 -3.11756 D30 0.00090 0.00000 -0.00001 0.00000 -0.00001 0.00089 D31 3.12792 0.00000 0.00001 0.00000 0.00001 3.12793 D32 -3.12959 0.00000 -0.00002 0.00001 -0.00001 -3.12960 D33 -0.00257 0.00000 0.00000 0.00001 0.00001 -0.00256 D34 -0.01818 0.00000 0.00006 0.00000 0.00006 -0.01812 D35 3.05966 0.00000 0.00013 0.00000 0.00013 3.05979 D36 3.13767 0.00000 0.00004 0.00000 0.00004 3.13771 D37 -0.06768 0.00000 0.00011 0.00000 0.00011 -0.06757 D38 0.58284 0.00000 -0.00097 0.00000 -0.00097 0.58187 D39 -2.59318 0.00000 -0.00091 0.00000 -0.00091 -2.59409 D40 -2.49691 0.00000 -0.00104 0.00000 -0.00104 -2.49795 D41 0.61025 0.00000 -0.00098 0.00000 -0.00098 0.60927 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003948 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-1.060465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106590 0.415237 0.008439 2 8 0 0.355806 0.557038 1.412544 3 6 0 1.195738 -0.338502 1.922344 4 6 0 1.304510 -0.198309 3.413467 5 6 0 2.572468 -0.079619 3.961569 6 6 0 2.693018 0.104932 5.326261 7 6 0 1.604266 0.175602 6.175341 8 6 0 0.336499 0.046836 5.631525 9 6 0 0.211621 -0.147278 4.268461 10 7 0 -1.146597 -0.385870 3.741669 11 8 0 -1.249518 -1.176511 2.830670 12 8 0 -2.057744 0.198001 4.283319 13 1 0 -0.550881 0.081319 6.247987 14 1 0 1.756338 0.317781 7.235627 15 7 0 4.048854 0.237678 5.902758 16 8 0 4.127583 0.378302 7.103053 17 8 0 4.983373 0.197893 5.135224 18 1 0 3.450411 -0.126607 3.331795 19 8 0 1.844197 -1.121414 1.291564 20 1 0 -0.573134 1.220183 -0.251426 21 1 0 1.038918 0.496041 -0.547250 22 1 0 -0.350189 -0.555553 -0.180204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327531 1.329426 0.000000 4 C 3.661375 2.339718 1.501643 0.000000 5 C 4.685368 3.437506 2.474033 1.386441 0.000000 6 C 5.921581 4.580845 3.745014 2.383000 1.382381 7 C 6.350680 4.938459 4.303392 2.803143 2.429679 8 C 5.639829 4.249762 3.826852 2.432473 2.793618 9 C 4.298284 2.945015 2.551336 1.388534 2.381672 10 N 4.018613 2.927645 2.966263 2.480085 3.738126 11 O 3.512502 2.755601 2.739815 2.796353 4.133967 12 O 4.796470 3.767688 4.055512 3.495491 4.649673 13 H 6.282971 4.942661 4.683814 3.399290 3.874135 14 H 7.413732 5.993916 5.382932 3.883221 3.397566 15 N 7.093375 5.822595 4.931120 3.730694 2.459392 16 O 8.154955 6.829358 5.995770 4.681374 3.535109 17 O 7.079136 5.949933 4.995648 4.081109 2.695727 18 H 4.745464 3.705061 2.667396 2.148651 1.081484 19 O 2.650847 2.246586 1.196384 2.376101 2.957133 20 H 1.085124 2.017793 3.206819 4.355354 5.416052 21 H 1.088373 2.076332 2.611503 4.029880 4.797145 22 H 1.089342 2.067156 2.618723 3.972420 5.091435 6 7 8 9 10 6 C 0.000000 7 C 1.382502 0.000000 8 C 2.376918 1.385478 0.000000 9 C 2.709222 2.383255 1.382468 0.000000 10 N 4.182637 3.715543 2.440976 1.476208 0.000000 11 O 4.838766 4.599904 3.443373 2.293794 1.210630 12 O 4.864784 4.121962 2.751892 2.295529 1.210156 13 H 3.372390 2.158432 1.081045 2.133585 2.618162 14 H 2.137371 1.080531 2.159282 3.377352 4.596727 15 N 1.479277 2.460521 3.727139 4.188493 5.661433 16 O 2.299934 2.696083 4.080144 4.862705 6.300780 17 O 2.300188 3.535633 4.675742 4.862102 6.313422 18 H 2.145962 3.403724 3.874957 3.371578 4.622520 19 O 4.301534 5.058764 4.740593 3.532161 3.935592 20 H 6.559125 6.865534 6.067395 4.786979 4.342012 21 H 6.114503 6.753927 6.234776 4.928423 4.893778 22 H 6.326018 6.689352 5.883078 4.502548 4.005514 11 12 13 14 15 11 O 0.000000 12 O 2.157012 0.000000 13 H 3.707868 2.478744 0.000000 14 H 5.538206 4.824697 2.520835 0.000000 15 N 6.285730 6.317808 4.615322 2.653033 0.000000 16 O 7.041585 6.800123 4.765224 2.375719 1.211066 17 O 6.785933 7.092466 5.646220 3.852249 1.209965 18 H 4.841772 5.599155 4.955578 4.278700 2.664711 19 O 3.455858 5.090834 5.634633 6.116444 5.288737 20 H 3.962442 4.879839 6.598475 7.892828 7.758999 21 H 4.409615 5.745653 6.991044 7.817905 7.122434 22 H 3.203083 4.838039 6.462779 7.758526 7.548722 16 17 18 19 20 16 O 0.000000 17 O 2.153433 0.000000 18 H 3.864697 2.389064 0.000000 19 O 6.421557 5.135047 2.780666 0.000000 20 H 8.768914 7.806142 5.553578 3.702349 0.000000 21 H 8.251111 6.923737 4.609770 2.577959 1.791816 22 H 8.600485 7.567584 5.192561 2.702153 1.791093 21 22 21 H 0.000000 22 H 1.780502 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 -3.511621 -1.833167 -0.720796 2 8 0 -2.328096 -1.027403 -0.781945 3 6 0 -1.439042 -1.270002 0.176232 4 6 0 -0.291826 -0.303054 0.114270 5 6 0 0.992653 -0.823956 0.082739 6 6 0 2.061103 0.046037 -0.029086 7 6 0 1.909526 1.417832 -0.109811 8 6 0 0.627546 1.941595 -0.068008 9 6 0 -0.443420 1.075830 0.053232 10 7 0 -1.783967 1.676033 0.201146 11 8 0 -2.558314 1.111073 0.940627 12 8 0 -1.995384 2.705892 -0.398163 13 1 0 0.448622 3.006720 -0.114427 14 1 0 2.780390 2.052079 -0.192718 15 7 0 3.428173 -0.517683 -0.069088 16 8 0 4.347356 0.266981 -0.147093 17 8 0 3.532119 -1.722276 -0.022514 18 1 0 1.154653 -1.891674 0.140537 19 8 0 -1.488218 -2.174893 0.957313 20 1 0 -4.116922 -1.529852 -1.568796 21 1 0 -3.250171 -2.887760 -0.784301 22 1 0 -4.031227 -1.639645 0.216873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103295 0.3621665 0.2737787 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 1102.0924378603 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000024 0.000017 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) = -869.052623015 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000009941 0.000003748 0.000003344 2 8 -0.000004877 0.000002830 0.000002767 3 6 -0.000007036 -0.000000280 -0.000000669 4 6 -0.000000065 -0.000000657 0.000000086 5 6 0.000000040 -0.000006259 -0.000005790 6 6 0.000006073 -0.000006126 -0.000004102 7 6 0.000011299 -0.000000835 -0.000001786 8 6 0.000006678 0.000004034 0.000001818 9 6 0.000001275 0.000004564 0.000004602 10 7 -0.000000595 0.000009343 0.000006870 11 8 -0.000007893 0.000010964 0.000009541 12 8 0.000002687 0.000014810 0.000011399 13 1 0.000009657 0.000008396 0.000006054 14 1 0.000013902 -0.000001657 -0.000002003 15 7 0.000009247 -0.000011958 -0.000010056 16 8 0.000013448 -0.000012111 -0.000010234 17 8 0.000006323 -0.000016316 -0.000013525 18 1 -0.000001312 -0.000010016 -0.000007705 19 8 -0.000013111 -0.000003633 -0.000002299 20 1 -0.000008141 0.000006282 0.000005951 21 1 -0.000011987 -0.000000701 0.000000441 22 1 -0.000015673 0.000005576 0.000005296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016316 RMS 0.000007761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000960 RMS 0.000000291 Search for a local minimum. Step number 32 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.24D-07 DEPred=-1.06D-08 R= 1.17D+01 Trust test= 1.17D+01 RLast= 3.57D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 -1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 0 -1 0 -1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00145 0.00247 0.00491 0.00951 0.01979 Eigenvalues --- 0.02148 0.02282 0.02543 0.02633 0.02772 Eigenvalues --- 0.02798 0.02847 0.02886 0.03365 0.07575 Eigenvalues --- 0.10341 0.10629 0.11473 0.11925 0.15456 Eigenvalues --- 0.15851 0.15983 0.16033 0.16326 0.16877 Eigenvalues --- 0.21442 0.22363 0.23247 0.24743 0.24975 Eigenvalues --- 0.25238 0.25290 0.26011 0.26745 0.27713 Eigenvalues --- 0.30218 0.30632 0.31968 0.32365 0.32754 Eigenvalues --- 0.33333 0.33469 0.33896 0.34638 0.36027 Eigenvalues --- 0.38193 0.42813 0.48140 0.49848 0.50961 Eigenvalues --- 0.51664 0.55962 0.56251 0.58628 0.69385 Eigenvalues --- 0.89983 0.94488 0.95078 0.95264 0.98486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.40463971D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96022 0.04594 0.00156 -0.00544 -0.00229 Iteration 1 RMS(Cart)= 0.00004137 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 2.70813 0.00000 0.00000 0.00000 0.00000 2.70813 R2 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R3 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R4 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R5 2.51225 0.00000 0.00000 0.00000 0.00000 2.51225 R6 2.83769 0.00000 0.00000 0.00000 0.00000 2.83769 R7 2.26084 0.00000 0.00000 0.00000 0.00000 2.26084 R8 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R9 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R10 2.61232 0.00000 0.00000 0.00000 0.00000 2.61232 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R13 2.79543 0.00000 0.00000 0.00000 0.00000 2.79543 R14 2.61817 0.00000 0.00000 0.00000 0.00000 2.61818 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61249 0.00000 0.00000 0.00000 0.00000 2.61248 R17 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R18 2.78963 0.00000 0.00000 0.00000 0.00000 2.78963 R19 2.28776 0.00000 0.00000 0.00000 0.00000 2.28776 R20 2.28686 0.00000 0.00000 0.00000 0.00000 2.28686 R21 2.28858 0.00000 0.00000 0.00000 0.00000 2.28858 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84437 0.00000 0.00000 0.00000 0.00000 1.84436 A2 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A3 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A4 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 A5 1.93579 0.00000 0.00000 0.00000 0.00000 1.93578 A6 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A7 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A8 1.94299 0.00000 0.00000 0.00000 0.00000 1.94299 A9 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A10 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A11 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A12 2.16260 0.00000 0.00000 0.00000 0.00000 2.16260 A13 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A14 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A15 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A16 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A17 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A18 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A19 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A20 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 A21 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A22 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A23 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A24 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A25 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A26 2.14263 0.00000 0.00000 0.00000 0.00000 2.14263 A27 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A28 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 A29 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A30 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A31 2.19925 0.00000 0.00000 0.00000 0.00000 2.19925 A32 2.04458 0.00000 0.00000 0.00000 0.00000 2.04457 A33 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 A34 2.19236 0.00000 0.00000 0.00000 0.00000 2.19237 D1 -3.12380 0.00000 -0.00004 0.00000 -0.00005 -3.12385 D2 -1.02924 0.00000 -0.00005 0.00000 -0.00005 -1.02929 D3 1.07513 0.00000 -0.00004 0.00000 -0.00004 1.07509 D4 -3.05129 0.00000 0.00000 0.00000 0.00000 -3.05129 D5 0.15157 0.00000 -0.00001 0.00000 0.00000 0.15156 D6 -2.22602 0.00000 -0.00005 0.00000 -0.00005 -2.22607 D7 0.88637 0.00000 -0.00005 0.00000 -0.00005 0.88632 D8 0.85609 0.00000 -0.00005 0.00000 -0.00004 0.85604 D9 -2.31470 0.00000 -0.00005 0.00000 -0.00005 -2.31475 D10 3.09635 0.00000 0.00000 0.00000 0.00000 3.09635 D11 -0.04092 0.00000 0.00000 0.00000 0.00000 -0.04092 D12 -0.01773 0.00000 0.00000 0.00000 0.00000 -0.01773 D13 3.12818 0.00000 0.00000 0.00000 0.00000 3.12818 D14 -3.08564 0.00000 0.00001 0.00000 0.00000 -3.08563 D15 0.12128 0.00000 0.00001 0.00000 0.00001 0.12128 D16 0.02665 0.00000 0.00000 0.00000 0.00000 0.02665 D17 -3.04962 0.00000 0.00001 0.00000 0.00000 -3.04962 D18 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D19 -3.13619 0.00000 0.00000 0.00000 0.00000 -3.13619 D20 3.13866 0.00000 0.00000 0.00000 0.00000 3.13865 D21 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D22 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D23 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D24 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D25 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00764 D26 -3.12270 0.00000 0.00000 0.00001 0.00001 -3.12269 D27 0.02019 0.00000 0.00000 0.00001 0.00001 0.02021 D28 0.02273 0.00000 0.00000 0.00001 0.00001 0.02274 D29 -3.11756 0.00000 0.00000 0.00001 0.00001 -3.11755 D30 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D31 3.12793 0.00000 0.00000 0.00000 0.00000 3.12793 D32 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D33 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D34 -0.01812 0.00000 0.00000 0.00000 0.00000 -0.01812 D35 3.05979 0.00000 -0.00001 0.00000 0.00000 3.05978 D36 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D37 -0.06757 0.00000 -0.00001 0.00000 0.00000 -0.06757 D38 0.58187 0.00000 0.00004 0.00001 0.00005 0.58192 D39 -2.59409 0.00000 0.00004 0.00001 0.00005 -2.59405 D40 -2.49795 0.00000 0.00005 0.00001 0.00005 -2.49790 D41 0.60927 0.00000 0.00004 0.00000 0.00005 0.60932 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.900663D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3294 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3824 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0815 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3825 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4793 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3855 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0805 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3825 -DE/DX = 0.0 ! ! R17 R(8,13) 1.081 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4762 -DE/DX = 0.0 ! ! R19 R(10,11) 1.2106 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2102 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2111 -DE/DX = 0.0 ! ! R22 R(15,17) 1.21 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6744 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.1165 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3155 -DE/DX = 0.0 ! ! A4 A(20,1,21) 111.054 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.9124 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.6908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7675 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.3253 -DE/DX = 0.0 ! ! A9 A(2,3,19) 125.527 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.0505 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.8266 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.9078 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.2453 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.7803 -DE/DX = 0.0 ! ! A15 A(4,5,18) 120.5633 -DE/DX = 0.0 ! ! A16 A(6,5,18) 120.6559 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.9872 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.4659 -DE/DX = 0.0 ! ! A19 A(7,6,15) 118.5464 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.3462 -DE/DX = 0.0 ! ! A21 A(6,7,14) 119.9039 -DE/DX = 0.0 ! ! A22 A(8,7,14) 121.7469 -DE/DX = 0.0 ! ! A23 A(7,8,9) 118.8624 -DE/DX = 0.0 ! ! A24 A(7,8,13) 121.6225 -DE/DX = 0.0 ! ! A25 A(9,8,13) 119.5098 -DE/DX = 0.0 ! ! A26 A(4,9,8) 122.7636 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.9006 -DE/DX = 0.0 ! ! A28 A(8,9,10) 117.2356 -DE/DX = 0.0 ! ! A29 A(9,10,11) 116.8918 -DE/DX = 0.0 ! ! A30 A(9,10,12) 117.0671 -DE/DX = 0.0 ! ! A31 A(11,10,12) 126.0078 -DE/DX = 0.0 ! ! A32 A(6,15,16) 117.1455 -DE/DX = 0.0 ! ! A33 A(6,15,17) 117.2412 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.6132 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -178.9807 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -58.9713 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.6004 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -174.826 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) 8.6841 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -127.5418 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 50.7854 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 49.0502 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -132.6225 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.408 -DE/DX = 0.0 ! ! D11 D(3,4,5,18) -2.3444 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.0161 -DE/DX = 0.0 ! ! D13 D(9,4,5,18) 179.2315 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -176.7939 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 6.9487 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.5268 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -174.7305 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0795 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.6902 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 179.8317 -DE/DX = 0.0 ! ! D21 D(18,5,6,15) 0.062 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4165 -DE/DX = 0.0 ! ! D23 D(5,6,7,14) 179.7926 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) -179.814 -DE/DX = 0.0 ! ! D25 D(15,6,7,14) -0.4379 -DE/DX = 0.0 ! ! D26 D(5,6,15,16) -178.9177 -DE/DX = 0.0 ! ! D27 D(5,6,15,17) 1.1571 -DE/DX = 0.0 ! ! D28 D(7,6,15,16) 1.3022 -DE/DX = 0.0 ! ! D29 D(7,6,15,17) -178.623 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.0509 -DE/DX = 0.0 ! ! D31 D(6,7,8,13) 179.2171 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) -179.313 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -0.1469 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) -1.0382 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 175.3129 -DE/DX = 0.0 ! ! D36 D(13,8,9,4) 179.7777 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -3.8713 -DE/DX = 0.0 ! ! D38 D(4,9,10,11) 33.3387 -DE/DX = 0.0 ! ! D39 D(4,9,10,12) -148.6306 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -143.1219 -DE/DX = 0.0 ! ! D41 D(8,9,10,12) 34.9088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106590 0.415237 0.008439 2 8 0 0.355806 0.557038 1.412544 3 6 0 1.195738 -0.338502 1.922344 4 6 0 1.304510 -0.198309 3.413467 5 6 0 2.572468 -0.079619 3.961569 6 6 0 2.693018 0.104932 5.326261 7 6 0 1.604266 0.175602 6.175341 8 6 0 0.336499 0.046836 5.631525 9 6 0 0.211621 -0.147278 4.268461 10 7 0 -1.146597 -0.385870 3.741669 11 8 0 -1.249518 -1.176511 2.830670 12 8 0 -2.057744 0.198001 4.283319 13 1 0 -0.550881 0.081319 6.247987 14 1 0 1.756338 0.317781 7.235627 15 7 0 4.048854 0.237678 5.902758 16 8 0 4.127583 0.378302 7.103053 17 8 0 4.983373 0.197893 5.135224 18 1 0 3.450411 -0.126607 3.331795 19 8 0 1.844197 -1.121414 1.291564 20 1 0 -0.573134 1.220183 -0.251426 21 1 0 1.038918 0.496041 -0.547250 22 1 0 -0.350189 -0.555553 -0.180204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327531 1.329426 0.000000 4 C 3.661375 2.339718 1.501643 0.000000 5 C 4.685368 3.437506 2.474033 1.386441 0.000000 6 C 5.921581 4.580845 3.745014 2.383000 1.382381 7 C 6.350680 4.938459 4.303392 2.803143 2.429679 8 C 5.639829 4.249762 3.826852 2.432473 2.793618 9 C 4.298284 2.945015 2.551336 1.388534 2.381672 10 N 4.018613 2.927645 2.966263 2.480085 3.738126 11 O 3.512502 2.755601 2.739815 2.796353 4.133967 12 O 4.796470 3.767688 4.055512 3.495491 4.649673 13 H 6.282971 4.942661 4.683814 3.399290 3.874135 14 H 7.413732 5.993916 5.382932 3.883221 3.397566 15 N 7.093375 5.822595 4.931120 3.730694 2.459392 16 O 8.154955 6.829358 5.995770 4.681374 3.535109 17 O 7.079136 5.949933 4.995648 4.081109 2.695727 18 H 4.745464 3.705061 2.667396 2.148651 1.081484 19 O 2.650847 2.246586 1.196384 2.376101 2.957133 20 H 1.085124 2.017793 3.206819 4.355354 5.416052 21 H 1.088373 2.076332 2.611503 4.029880 4.797145 22 H 1.089342 2.067156 2.618723 3.972420 5.091435 6 7 8 9 10 6 C 0.000000 7 C 1.382502 0.000000 8 C 2.376918 1.385478 0.000000 9 C 2.709222 2.383255 1.382468 0.000000 10 N 4.182637 3.715543 2.440976 1.476208 0.000000 11 O 4.838766 4.599904 3.443373 2.293794 1.210630 12 O 4.864784 4.121962 2.751892 2.295529 1.210156 13 H 3.372390 2.158432 1.081045 2.133585 2.618162 14 H 2.137371 1.080531 2.159282 3.377352 4.596727 15 N 1.479277 2.460521 3.727139 4.188493 5.661433 16 O 2.299934 2.696083 4.080144 4.862705 6.300780 17 O 2.300188 3.535633 4.675742 4.862102 6.313422 18 H 2.145962 3.403724 3.874957 3.371578 4.622520 19 O 4.301534 5.058764 4.740593 3.532161 3.935592 20 H 6.559125 6.865534 6.067395 4.786979 4.342012 21 H 6.114503 6.753927 6.234776 4.928423 4.893778 22 H 6.326018 6.689352 5.883078 4.502548 4.005514 11 12 13 14 15 11 O 0.000000 12 O 2.157012 0.000000 13 H 3.707868 2.478744 0.000000 14 H 5.538206 4.824697 2.520835 0.000000 15 N 6.285730 6.317808 4.615322 2.653033 0.000000 16 O 7.041585 6.800123 4.765224 2.375719 1.211066 17 O 6.785933 7.092466 5.646220 3.852249 1.209965 18 H 4.841772 5.599155 4.955578 4.278700 2.664711 19 O 3.455858 5.090834 5.634633 6.116444 5.288737 20 H 3.962442 4.879839 6.598475 7.892828 7.758999 21 H 4.409615 5.745653 6.991044 7.817905 7.122434 22 H 3.203083 4.838039 6.462779 7.758526 7.548722 16 17 18 19 20 16 O 0.000000 17 O 2.153433 0.000000 18 H 3.864697 2.389064 0.000000 19 O 6.421557 5.135047 2.780666 0.000000 20 H 8.768914 7.806142 5.553578 3.702349 0.000000 21 H 8.251111 6.923737 4.609770 2.577959 1.791816 22 H 8.600485 7.567584 5.192561 2.702153 1.791093 21 22 21 H 0.000000 22 H 1.780502 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 -3.511621 -1.833167 -0.720796 2 8 0 -2.328096 -1.027403 -0.781945 3 6 0 -1.439042 -1.270002 0.176232 4 6 0 -0.291826 -0.303054 0.114270 5 6 0 0.992653 -0.823956 0.082739 6 6 0 2.061103 0.046037 -0.029086 7 6 0 1.909526 1.417832 -0.109811 8 6 0 0.627546 1.941595 -0.068008 9 6 0 -0.443420 1.075830 0.053232 10 7 0 -1.783967 1.676033 0.201146 11 8 0 -2.558314 1.111073 0.940627 12 8 0 -1.995384 2.705892 -0.398163 13 1 0 0.448622 3.006720 -0.114427 14 1 0 2.780390 2.052079 -0.192718 15 7 0 3.428173 -0.517683 -0.069088 16 8 0 4.347356 0.266981 -0.147093 17 8 0 3.532119 -1.722276 -0.022514 18 1 0 1.154653 -1.891674 0.140537 19 8 0 -1.488218 -2.174893 0.957313 20 1 0 -4.116922 -1.529852 -1.568796 21 1 0 -3.250171 -2.887760 -0.784301 22 1 0 -4.031227 -1.639645 0.216873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103295 0.3621665 0.2737787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69854 -19.69300 -19.69263 -19.68965 -19.68932 Alpha occ. eigenvalues -- -19.64503 -15.03197 -15.02973 -10.70970 -10.65515 Alpha occ. eigenvalues -- -10.64830 -10.62366 -10.61246 -10.61230 -10.61138 Alpha occ. eigenvalues -- -10.60841 -1.40599 -1.40318 -1.27141 -1.22020 Alpha occ. eigenvalues -- -1.21717 -1.17790 -1.05485 -0.97625 -0.93146 Alpha occ. eigenvalues -- -0.88430 -0.85685 -0.78551 -0.77355 -0.72922 Alpha occ. eigenvalues -- -0.70163 -0.67722 -0.67351 -0.66369 -0.65817 Alpha occ. eigenvalues -- -0.64304 -0.63171 -0.62011 -0.60274 -0.59405 Alpha occ. eigenvalues -- -0.57596 -0.56798 -0.54804 -0.52481 -0.51130 Alpha occ. eigenvalues -- -0.48788 -0.48723 -0.45878 -0.42228 -0.42076 Alpha occ. eigenvalues -- -0.41948 -0.41551 -0.41136 -0.40998 -0.39859 Alpha occ. eigenvalues -- -0.39615 -0.37698 -0.36817 Alpha virt. eigenvalues -- -0.09926 -0.04932 -0.04481 -0.00145 0.00485 Alpha virt. eigenvalues -- 0.01165 0.02080 0.02981 0.03279 0.03543 Alpha virt. eigenvalues -- 0.04542 0.05209 0.05278 0.05669 0.06921 Alpha virt. eigenvalues -- 0.07566 0.08119 0.08643 0.09708 0.10858 Alpha virt. eigenvalues -- 0.11411 0.11712 0.11783 0.12693 0.12972 Alpha virt. eigenvalues -- 0.13316 0.13922 0.14149 0.15412 0.15976 Alpha virt. eigenvalues -- 0.16450 0.16666 0.16951 0.17569 0.18340 Alpha virt. eigenvalues -- 0.18492 0.18929 0.19496 0.19959 0.20574 Alpha virt. eigenvalues -- 0.20598 0.20830 0.21437 0.21770 0.22609 Alpha virt. eigenvalues -- 0.23084 0.23461 0.23611 0.24282 0.24573 Alpha virt. eigenvalues -- 0.25729 0.26024 0.26487 0.27255 0.27456 Alpha virt. eigenvalues -- 0.27936 0.28969 0.29606 0.29817 0.30275 Alpha virt. eigenvalues -- 0.31311 0.31852 0.32297 0.32471 0.33037 Alpha virt. eigenvalues -- 0.33194 0.34091 0.34236 0.35155 0.35636 Alpha virt. eigenvalues -- 0.36076 0.36608 0.36877 0.37459 0.38148 Alpha virt. eigenvalues -- 0.39136 0.39709 0.40756 0.42360 0.43298 Alpha virt. eigenvalues -- 0.43376 0.44659 0.44975 0.45788 0.46582 Alpha virt. eigenvalues -- 0.47571 0.48898 0.49997 0.50438 0.51593 Alpha virt. eigenvalues -- 0.52157 0.52884 0.53472 0.53967 0.54914 Alpha virt. eigenvalues -- 0.55977 0.56556 0.58858 0.59432 0.60076 Alpha virt. eigenvalues -- 0.60246 0.61690 0.62502 0.63609 0.63901 Alpha virt. eigenvalues -- 0.65056 0.65649 0.66233 0.67022 0.67104 Alpha virt. eigenvalues -- 0.68478 0.69463 0.70042 0.71124 0.72059 Alpha virt. eigenvalues -- 0.73074 0.74131 0.74672 0.75637 0.77512 Alpha virt. eigenvalues -- 0.77982 0.80336 0.80708 0.81257 0.81555 Alpha virt. eigenvalues -- 0.81946 0.83137 0.83644 0.84649 0.86933 Alpha virt. eigenvalues -- 0.88250 0.89738 0.90122 0.90609 0.92749 Alpha virt. eigenvalues -- 0.94107 0.94381 0.95732 0.97984 0.99443 Alpha virt. eigenvalues -- 0.99568 1.00524 1.02625 1.03946 1.04377 Alpha virt. eigenvalues -- 1.06443 1.07773 1.09424 1.09856 1.10696 Alpha virt. eigenvalues -- 1.11123 1.11827 1.13301 1.14010 1.14550 Alpha virt. eigenvalues -- 1.15050 1.16361 1.16648 1.17610 1.18117 Alpha virt. eigenvalues -- 1.18378 1.19844 1.20575 1.21440 1.21903 Alpha virt. eigenvalues -- 1.22833 1.23612 1.23863 1.25136 1.26414 Alpha virt. eigenvalues -- 1.26819 1.27731 1.28067 1.29952 1.31002 Alpha virt. eigenvalues -- 1.31838 1.33197 1.34113 1.34338 1.36206 Alpha virt. eigenvalues -- 1.38100 1.39417 1.39758 1.41312 1.42714 Alpha virt. eigenvalues -- 1.44787 1.47136 1.48625 1.52753 1.53279 Alpha virt. eigenvalues -- 1.54417 1.55360 1.57112 1.57708 1.58498 Alpha virt. eigenvalues -- 1.60244 1.62537 1.62894 1.64866 1.65124 Alpha virt. eigenvalues -- 1.66337 1.67766 1.67981 1.68849 1.69503 Alpha virt. eigenvalues -- 1.70979 1.73388 1.76151 1.76536 1.78975 Alpha virt. eigenvalues -- 1.79350 1.80152 1.83863 1.84128 1.85059 Alpha virt. eigenvalues -- 1.88166 1.88784 1.90022 1.90732 1.91557 Alpha virt. eigenvalues -- 1.93221 1.96580 1.98010 1.98935 2.00632 Alpha virt. eigenvalues -- 2.01495 2.04754 2.07489 2.07928 2.08042 Alpha virt. eigenvalues -- 2.14746 2.16706 2.20260 2.20552 2.25469 Alpha virt. eigenvalues -- 2.26766 2.30256 2.30706 2.32649 2.34657 Alpha virt. eigenvalues -- 2.36567 2.39304 2.41889 2.43594 2.47000 Alpha virt. eigenvalues -- 2.54355 2.55306 2.55912 2.57715 2.59673 Alpha virt. eigenvalues -- 2.61293 2.62392 2.63293 2.65747 2.67920 Alpha virt. eigenvalues -- 2.68574 2.71675 2.73172 2.74589 2.75673 Alpha virt. eigenvalues -- 2.77982 2.78770 2.85284 2.85823 2.91104 Alpha virt. eigenvalues -- 2.91460 2.95959 2.97890 3.01366 3.03588 Alpha virt. eigenvalues -- 3.07612 3.07723 3.09784 3.12238 3.14668 Alpha virt. eigenvalues -- 3.15549 3.18448 3.19441 3.20972 3.24591 Alpha virt. eigenvalues -- 3.25996 3.26582 3.30420 3.32432 3.35953 Alpha virt. eigenvalues -- 3.38139 3.40219 3.41144 3.42992 3.44924 Alpha virt. eigenvalues -- 3.45371 3.46474 3.48622 3.50217 3.51294 Alpha virt. eigenvalues -- 3.53236 3.54165 3.55292 3.56092 3.57552 Alpha virt. eigenvalues -- 3.61605 3.62587 3.65496 3.66068 3.68214 Alpha virt. eigenvalues -- 3.69294 3.70692 3.76741 3.77958 3.80699 Alpha virt. eigenvalues -- 3.83054 3.84801 3.86341 3.89538 3.90305 Alpha virt. eigenvalues -- 3.92947 3.94379 3.95603 4.00314 4.02298 Alpha virt. eigenvalues -- 4.07391 4.12990 4.16270 4.19872 4.25658 Alpha virt. eigenvalues -- 4.26071 4.37504 4.48565 4.50689 4.55574 Alpha virt. eigenvalues -- 4.64299 4.70156 4.77209 4.79711 4.79960 Alpha virt. eigenvalues -- 4.81758 4.84216 4.88561 4.99842 5.03777 Alpha virt. eigenvalues -- 5.08407 5.08643 5.10663 5.11448 5.11853 Alpha virt. eigenvalues -- 5.12996 5.15379 5.16655 5.20510 5.27637 Alpha virt. eigenvalues -- 5.29949 5.41005 5.45477 5.46989 5.52979 Alpha virt. eigenvalues -- 5.53951 5.56328 5.83890 6.04548 6.08310 Alpha virt. eigenvalues -- 6.19429 6.40019 6.42410 6.71398 6.73381 Alpha virt. eigenvalues -- 6.74512 6.77351 6.79533 6.81118 6.81279 Alpha virt. eigenvalues -- 6.82313 6.84926 6.87304 6.90192 6.92520 Alpha virt. eigenvalues -- 6.93557 6.94356 6.96669 6.99858 7.02404 Alpha virt. eigenvalues -- 7.03093 7.03764 7.11516 7.12805 7.14831 Alpha virt. eigenvalues -- 7.19655 7.22872 7.23257 7.24479 7.25158 Alpha virt. eigenvalues -- 7.27474 7.40327 7.45935 23.70205 24.04560 Alpha virt. eigenvalues -- 24.06950 24.07432 24.13692 24.16136 24.22979 Alpha virt. eigenvalues -- 24.34498 35.63684 35.64866 50.03345 50.04293 Alpha virt. eigenvalues -- 50.07880 50.11630 50.14979 50.15689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117048 0.138710 0.154357 -0.334673 -0.051983 -0.021464 2 O 0.138710 8.152787 0.098071 -0.076983 0.039673 0.047067 3 C 0.154357 0.098071 11.316475 -2.661955 0.219755 -2.793436 4 C -0.334673 -0.076983 -2.661955 26.614769 -1.864199 -1.780576 5 C -0.051983 0.039673 0.219755 -1.864199 16.660350 -3.918431 6 C -0.021464 0.047067 -2.793436 -1.780576 -3.918431 19.098824 7 C 0.011865 0.027951 0.054791 -3.121213 -5.348770 0.836666 8 C 0.010159 0.023268 1.335492 -5.463459 0.583931 -3.093180 9 C -0.008520 -0.031560 -2.501392 -6.748320 -0.723515 -1.372080 10 N 0.000194 0.003596 -0.319795 -0.066408 -0.022309 0.071599 11 O 0.005208 -0.010915 0.240565 0.019381 0.076507 -0.024418 12 O -0.000473 -0.006804 0.061773 0.187946 -0.046787 0.029878 13 H 0.000100 0.000021 0.005847 0.024521 -0.007361 0.003661 14 H 0.000004 -0.000001 0.003435 0.014123 0.011515 -0.034536 15 N -0.000360 -0.000505 -0.017196 -0.053227 0.080010 -0.070817 16 O 0.000010 -0.000026 0.004727 0.069668 -0.079469 -0.506168 17 O 0.000255 0.000244 0.070176 0.135898 0.526785 -0.775062 18 H 0.000814 0.001421 0.031266 -0.082413 0.340110 0.061670 19 O -0.012395 -0.077889 0.293661 -0.032879 -0.038803 0.054900 20 H 0.403652 -0.050101 -0.017073 0.018451 -0.002038 -0.000499 21 H 0.432829 -0.037535 0.012245 -0.036323 -0.010509 -0.003507 22 H 0.415572 -0.036859 0.015519 0.040420 0.010788 0.003679 7 8 9 10 11 12 1 C 0.011865 0.010159 -0.008520 0.000194 0.005208 -0.000473 2 O 0.027951 0.023268 -0.031560 0.003596 -0.010915 -0.006804 3 C 0.054791 1.335492 -2.501392 -0.319795 0.240565 0.061773 4 C -3.121213 -5.463459 -6.748320 -0.066408 0.019381 0.187946 5 C -5.348770 0.583931 -0.723515 -0.022309 0.076507 -0.046787 6 C 0.836666 -3.093180 -1.372080 0.071599 -0.024418 0.029878 7 C 13.545266 1.973936 -2.491440 0.001179 0.006951 0.073273 8 C 1.973936 12.961943 -2.589131 0.037298 0.162933 -0.190723 9 C -2.491440 -2.589131 23.667887 0.060539 -0.434342 -0.082046 10 N 0.001179 0.037298 0.060539 6.628167 0.303956 0.246517 11 O 0.006951 0.162933 -0.434342 0.303956 7.819410 -0.040408 12 O 0.073273 -0.190723 -0.082046 0.246517 -0.040408 7.864606 13 H 0.000906 0.396165 -0.069084 -0.005062 -0.000395 0.007671 14 H 0.411493 -0.049848 0.003309 -0.000641 0.000043 0.000106 15 N -0.172610 0.066506 0.015661 0.000408 0.000034 -0.000125 16 O 0.337224 0.094749 0.047036 -0.000173 0.000009 0.000003 17 O 0.026447 0.013605 -0.038487 -0.000166 0.000022 0.000003 18 H 0.036086 0.001499 -0.030998 -0.000076 0.000126 0.000057 19 O 0.026399 0.001944 0.028268 0.001623 -0.006388 -0.000051 20 H 0.000018 0.000226 0.019316 -0.000114 0.000067 -0.000090 21 H 0.000289 0.002359 0.025818 -0.001086 -0.000105 0.000003 22 H -0.000346 -0.006617 -0.059417 0.005853 -0.002190 -0.000026 13 14 15 16 17 18 1 C 0.000100 0.000004 -0.000360 0.000010 0.000255 0.000814 2 O 0.000021 -0.000001 -0.000505 -0.000026 0.000244 0.001421 3 C 0.005847 0.003435 -0.017196 0.004727 0.070176 0.031266 4 C 0.024521 0.014123 -0.053227 0.069668 0.135898 -0.082413 5 C -0.007361 0.011515 0.080010 -0.079469 0.526785 0.340110 6 C 0.003661 -0.034536 -0.070817 -0.506168 -0.775062 0.061670 7 C 0.000906 0.411493 -0.172610 0.337224 0.026447 0.036086 8 C 0.396165 -0.049848 0.066506 0.094749 0.013605 0.001499 9 C -0.069084 0.003309 0.015661 0.047036 -0.038487 -0.030998 10 N -0.005062 -0.000641 0.000408 -0.000173 -0.000166 -0.000076 11 O -0.000395 0.000043 0.000034 0.000009 0.000022 0.000126 12 O 0.007671 0.000106 -0.000125 0.000003 0.000003 0.000057 13 H 0.471647 -0.003003 -0.000474 0.000226 0.000023 0.000042 14 H -0.003003 0.462644 -0.006646 0.001590 0.000144 -0.000135 15 N -0.000474 -0.006646 6.322286 0.417271 0.441411 -0.012915 16 O 0.000226 0.001590 0.417271 7.783446 -0.048454 0.000130 17 O 0.000023 0.000144 0.441411 -0.048454 7.748269 0.006453 18 H 0.000042 -0.000135 -0.012915 0.000130 0.006453 0.434898 19 O 0.000014 -0.000002 -0.002099 -0.000048 0.000723 0.004233 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000007 21 H 0.000000 0.000000 0.000003 0.000000 -0.000001 0.000052 22 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000004 19 20 21 22 1 C -0.012395 0.403652 0.432829 0.415572 2 O -0.077889 -0.050101 -0.037535 -0.036859 3 C 0.293661 -0.017073 0.012245 0.015519 4 C -0.032879 0.018451 -0.036323 0.040420 5 C -0.038803 -0.002038 -0.010509 0.010788 6 C 0.054900 -0.000499 -0.003507 0.003679 7 C 0.026399 0.000018 0.000289 -0.000346 8 C 0.001944 0.000226 0.002359 -0.006617 9 C 0.028268 0.019316 0.025818 -0.059417 10 N 0.001623 -0.000114 -0.001086 0.005853 11 O -0.006388 0.000067 -0.000105 -0.002190 12 O -0.000051 -0.000090 0.000003 -0.000026 13 H 0.000014 0.000000 0.000000 0.000000 14 H -0.000002 0.000000 0.000000 0.000000 15 N -0.002099 0.000001 0.000003 -0.000005 16 O -0.000048 0.000000 0.000000 0.000000 17 O 0.000723 0.000000 -0.000001 0.000000 18 H 0.004233 -0.000007 0.000052 0.000004 19 O 8.146801 0.003714 -0.009088 -0.004637 20 H 0.003714 0.500649 -0.022485 -0.021521 21 H -0.009088 -0.022485 0.497286 -0.029799 22 H -0.004637 -0.021521 -0.029799 0.485161 Mulliken charges: 1 1 C -0.260908 2 O -0.203630 3 C 0.392694 4 C 1.197452 5 C -0.435250 6 C 0.186229 7 C -0.236359 8 C -0.273055 9 C -0.687502 10 N 0.054898 11 O -0.116052 12 O -0.104301 13 H 0.174536 14 H 0.186407 15 N -0.006612 16 O -0.121752 17 O -0.108287 18 H 0.207684 19 O -0.378000 20 H 0.167835 21 H 0.179553 22 H 0.184420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270900 2 O -0.203630 3 C 0.392694 4 C 1.197452 5 C -0.227567 6 C 0.186229 7 C -0.049952 8 C -0.098518 9 C -0.687502 10 N 0.054898 11 O -0.116052 12 O -0.104301 15 N -0.006612 16 O -0.121752 17 O -0.108287 19 O -0.378000 Electronic spatial extent (au): = 3756.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1703 Y= 0.9252 Z= -1.5518 Tot= 2.1526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7172 YY= -91.6342 ZZ= -92.2483 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1840 YY= 3.8990 ZZ= 3.2850 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.6355 YYY= 6.6801 ZZZ= -1.9777 XYY= 7.6407 XXY= -17.2885 XXZ= -12.9317 XZZ= 2.5076 YZZ= -0.3954 YYZ= -7.4507 XYZ= -10.7476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3446.1889 YYYY= -1273.5096 ZZZZ= -205.7017 XXXY= 171.8870 XXXZ= 64.0194 YYYX= 64.0739 YYYZ= 36.4272 ZZZX= 4.0559 ZZZY= 3.5916 XXYY= -762.6172 XXZZ= -542.7982 YYZZ= -257.2650 XXYZ= 18.8546 YYXZ= 12.8592 ZZXY= -11.4137 N-N= 1.102092437860D+03 E-N=-4.239231003022D+03 KE= 8.662936924411D+02 B after Tr= 0.047885 0.415198 0.013474 Rot= 0.999511 -0.008127 0.001010 0.030179 Ang= -3.58 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 N,9,B9,4,A8,5,D7,0 O,10,B10,9,A9,4,D8,0 O,10,B11,9,A10,4,D9,0 H,8,B12,9,A11,4,D10,0 H,7,B13,6,A12,5,D11,0 N,6,B14,7,A13,8,D12,0 O,15,B15,6,A14,7,D13,0 O,15,B16,6,A15,7,D14,0 H,5,B17,6,A16,7,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=1.43308314 B2=1.32942606 B3=1.50164308 B4=1.38644118 B5=1.38238086 B6=1.38250193 B7=1.38547811 B8=1.38853427 B9=1.47620795 B10=1.21063021 B11=1.21015644 B12=1.08104508 B13=1.08053103 B14=1.4792773 B15=1.21106622 B16=1.20996539 B17=1.08148393 B18=1.19638385 B19=1.08512355 B20=1.08837256 B21=1.08934161 A1=114.76747499 A2=111.32525234 A3=117.8266427 A4=118.78029944 A5=122.98724101 A6=118.3461675 A7=118.24525132 A8=119.90059295 A9=116.89182074 A10=117.0671348 A11=119.50984542 A12=119.90389438 A13=118.54644127 A14=117.14553578 A15=117.24121001 A16=120.65588765 A17=123.05052448 A18=105.67438564 A19=110.11646235 A20=109.315492 D1=-174.8259715 D2=-127.54181529 D3=177.40804588 D4=0.07950941 D5=0.41649828 D6=-1.01606532 D7=-174.73052516 D8=33.33866834 D9=-148.63062744 D10=179.7776533 D11=179.79255893 D12=-179.81396668 D13=1.30219942 D14=-178.62301836 D15=179.83173319 D16=49.05019357 D17=-178.98074289 D18=-58.97127716 D19=61.60041985 1\1\GINC-COMPUTE-0-3\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-2,5-dinitromethyl benzoate\\0,1\C,0.0907591194,0.2757542484,0.008842 0367\O,0.3399752271,0.4175551314,1.4129471371\C,1.1799071194,-0.477984 9227,1.9227471688\C,1.2886795944,-0.3377911678,3.4138696312\C,2.556637 2037,-0.2191019479,3.9619713583\C,2.6771870481,-0.0345507082,5.3266637 818\C,1.5884354371,0.0361194123,6.1757440134\C,0.3206685994,-0.0926463 061,5.6319276676\C,0.1957899,-0.2867605836,4.2688640268\N,-1.162427168 2,-0.5253520402,3.7420714497\O,-1.2653486997,-1.3159932595,2.831072481 2\O,-2.0735746246,0.0585180528,4.2837213613\H,-0.5667118871,-0.0581633 177,6.2483895567\H,1.7405074877,0.1782980683,7.2360301177\N,4.03302311 53,0.0981953404,5.9031604262\O,4.1117522918,0.2388198108,7.1034553302\ O,4.9675420587,0.0584100474,5.1356268958\H,3.4345805798,-0.2660899609, 3.3321975481\O,1.8283667184,-1.2608969002,1.291967262\H,-0.5889649894, 1.0807004688,-0.2510230042\H,1.0230870144,0.3565580382,-0.54684698\H,- 0.3660196453,-0.6950351841,-0.1798009712\\Version=EM64L-G09RevD.01\Sta te=1-A\HF=-869.052623\RMSD=4.472e-09\RMSF=7.761e-06\Dipole=-0.6105367, 0.5778976,-0.1026235\Quadrupole=-11.9950736,1.9037473,10.0913263,-0.69 51981,-4.0589122,-5.170238\PG=C01 [X(C8H6N2O6)]\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 23 hours 26 minutes 27.5 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 10:32:37 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-13362/124404/Gau-13791.chk" ---------------------------------- 11. o,m-2,5-dinitromethyl benzoate ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1065897269,0.415236775,0.0084392429 O,0,0.3558058346,0.557037658,1.4125443433 C,0,1.195737727,-0.3385023961,1.922344375 C,0,1.304510202,-0.1983086411,3.4134668374 C,0,2.5724678112,-0.0796194213,3.9615685645 C,0,2.6930176556,0.1049318185,5.326260988 C,0,1.6042660447,0.1756019389,6.1753412196 C,0,0.336499207,0.0468362206,5.6315248738 C,0,0.2116205075,-0.147278057,4.268461233 N,0,-1.1465965606,-0.3858695136,3.7416686559 O,0,-1.2495180922,-1.1765107329,2.8306696874 O,0,-2.057744017,0.1980005794,4.2833185675 H,0,-0.5508812796,0.081319209,6.2479867629 H,0,1.7563380952,0.3177805949,7.2356273239 N,0,4.0488537229,0.237677867,5.9027576324 O,0,4.1275828993,0.3783023375,7.1030525364 O,0,4.9833726662,0.197892574,5.135224102 H,0,3.4504111873,-0.1266074343,3.3317947543 O,0,1.8441973259,-1.1214143736,1.2915644682 H,0,-0.5731343819,1.2201829955,-0.251425798 H,0,1.038917622,0.4960405648,-0.5472497738 H,0,-0.3501890378,-0.5555526575,-0.1802037651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3294 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5016 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.1964 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3864 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3824 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3825 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.4793 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3855 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3825 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.081 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4762 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.2106 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.2102 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.2111 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.21 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.6744 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.1165 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.3155 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 111.054 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.9124 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 109.6908 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.7675 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.3253 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 125.527 calculate D2E/DX2 analytically ! ! A10 A(4,3,19) 123.0505 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.8266 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.9078 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 118.2453 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.7803 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 120.5633 calculate D2E/DX2 analytically ! ! A16 A(6,5,18) 120.6559 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 122.9872 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 118.4659 calculate D2E/DX2 analytically ! ! A19 A(7,6,15) 118.5464 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.3462 calculate D2E/DX2 analytically ! ! A21 A(6,7,14) 119.9039 calculate D2E/DX2 analytically ! ! A22 A(8,7,14) 121.7469 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 118.8624 calculate D2E/DX2 analytically ! ! A24 A(7,8,13) 121.6225 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 119.5098 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 122.7636 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.9006 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 117.2356 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 116.8918 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 117.0671 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 126.0078 calculate D2E/DX2 analytically ! ! A32 A(6,15,16) 117.1455 calculate D2E/DX2 analytically ! ! A33 A(6,15,17) 117.2412 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.6132 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -178.9807 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -58.9713 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 61.6004 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -174.826 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,19) 8.6841 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -127.5418 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 50.7854 calculate D2E/DX2 analytically ! ! D8 D(19,3,4,5) 49.0502 calculate D2E/DX2 analytically ! ! D9 D(19,3,4,9) -132.6225 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 177.408 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,18) -2.3444 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -1.0161 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,18) 179.2315 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) -176.7939 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 6.9487 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 1.5268 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -174.7305 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0795 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,15) -179.6902 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) 179.8317 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,15) 0.062 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.4165 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,14) 179.7926 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,8) -179.814 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,14) -0.4379 calculate D2E/DX2 analytically ! ! D26 D(5,6,15,16) -178.9177 calculate D2E/DX2 analytically ! ! D27 D(5,6,15,17) 1.1571 calculate D2E/DX2 analytically ! ! D28 D(7,6,15,16) 1.3022 calculate D2E/DX2 analytically ! ! D29 D(7,6,15,17) -178.623 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 0.0509 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,13) 179.2171 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,9) -179.313 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,13) -0.1469 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) -1.0382 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 175.3129 calculate D2E/DX2 analytically ! ! D36 D(13,8,9,4) 179.7777 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) -3.8713 calculate D2E/DX2 analytically ! ! D38 D(4,9,10,11) 33.3387 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,12) -148.6306 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,11) -143.1219 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,12) 34.9088 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 0.106590 0.415237 0.008439 2 8 0 0.355806 0.557038 1.412544 3 6 0 1.195738 -0.338502 1.922344 4 6 0 1.304510 -0.198309 3.413467 5 6 0 2.572468 -0.079619 3.961569 6 6 0 2.693018 0.104932 5.326261 7 6 0 1.604266 0.175602 6.175341 8 6 0 0.336499 0.046836 5.631525 9 6 0 0.211621 -0.147278 4.268461 10 7 0 -1.146597 -0.385870 3.741669 11 8 0 -1.249518 -1.176511 2.830670 12 8 0 -2.057744 0.198001 4.283319 13 1 0 -0.550881 0.081319 6.247987 14 1 0 1.756338 0.317781 7.235627 15 7 0 4.048854 0.237678 5.902758 16 8 0 4.127583 0.378302 7.103053 17 8 0 4.983373 0.197893 5.135224 18 1 0 3.450411 -0.126607 3.331795 19 8 0 1.844197 -1.121414 1.291564 20 1 0 -0.573134 1.220183 -0.251426 21 1 0 1.038918 0.496041 -0.547250 22 1 0 -0.350189 -0.555553 -0.180204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433083 0.000000 3 C 2.327531 1.329426 0.000000 4 C 3.661375 2.339718 1.501643 0.000000 5 C 4.685368 3.437506 2.474033 1.386441 0.000000 6 C 5.921581 4.580845 3.745014 2.383000 1.382381 7 C 6.350680 4.938459 4.303392 2.803143 2.429679 8 C 5.639829 4.249762 3.826852 2.432473 2.793618 9 C 4.298284 2.945015 2.551336 1.388534 2.381672 10 N 4.018613 2.927645 2.966263 2.480085 3.738126 11 O 3.512502 2.755601 2.739815 2.796353 4.133967 12 O 4.796470 3.767688 4.055512 3.495491 4.649673 13 H 6.282971 4.942661 4.683814 3.399290 3.874135 14 H 7.413732 5.993916 5.382932 3.883221 3.397566 15 N 7.093375 5.822595 4.931120 3.730694 2.459392 16 O 8.154955 6.829358 5.995770 4.681374 3.535109 17 O 7.079136 5.949933 4.995648 4.081109 2.695727 18 H 4.745464 3.705061 2.667396 2.148651 1.081484 19 O 2.650847 2.246586 1.196384 2.376101 2.957133 20 H 1.085124 2.017793 3.206819 4.355354 5.416052 21 H 1.088373 2.076332 2.611503 4.029880 4.797145 22 H 1.089342 2.067156 2.618723 3.972420 5.091435 6 7 8 9 10 6 C 0.000000 7 C 1.382502 0.000000 8 C 2.376918 1.385478 0.000000 9 C 2.709222 2.383255 1.382468 0.000000 10 N 4.182637 3.715543 2.440976 1.476208 0.000000 11 O 4.838766 4.599904 3.443373 2.293794 1.210630 12 O 4.864784 4.121962 2.751892 2.295529 1.210156 13 H 3.372390 2.158432 1.081045 2.133585 2.618162 14 H 2.137371 1.080531 2.159282 3.377352 4.596727 15 N 1.479277 2.460521 3.727139 4.188493 5.661433 16 O 2.299934 2.696083 4.080144 4.862705 6.300780 17 O 2.300188 3.535633 4.675742 4.862102 6.313422 18 H 2.145962 3.403724 3.874957 3.371578 4.622520 19 O 4.301534 5.058764 4.740593 3.532161 3.935592 20 H 6.559125 6.865534 6.067395 4.786979 4.342012 21 H 6.114503 6.753927 6.234776 4.928423 4.893778 22 H 6.326018 6.689352 5.883078 4.502548 4.005514 11 12 13 14 15 11 O 0.000000 12 O 2.157012 0.000000 13 H 3.707868 2.478744 0.000000 14 H 5.538206 4.824697 2.520835 0.000000 15 N 6.285730 6.317808 4.615322 2.653033 0.000000 16 O 7.041585 6.800123 4.765224 2.375719 1.211066 17 O 6.785933 7.092466 5.646220 3.852249 1.209965 18 H 4.841772 5.599155 4.955578 4.278700 2.664711 19 O 3.455858 5.090834 5.634633 6.116444 5.288737 20 H 3.962442 4.879839 6.598475 7.892828 7.758999 21 H 4.409615 5.745653 6.991044 7.817905 7.122434 22 H 3.203083 4.838039 6.462779 7.758526 7.548722 16 17 18 19 20 16 O 0.000000 17 O 2.153433 0.000000 18 H 3.864697 2.389064 0.000000 19 O 6.421557 5.135047 2.780666 0.000000 20 H 8.768914 7.806142 5.553578 3.702349 0.000000 21 H 8.251111 6.923737 4.609770 2.577959 1.791816 22 H 8.600485 7.567584 5.192561 2.702153 1.791093 21 22 21 H 0.000000 22 H 1.780502 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 -3.511621 -1.833167 -0.720796 2 8 0 -2.328096 -1.027403 -0.781945 3 6 0 -1.439042 -1.270002 0.176232 4 6 0 -0.291826 -0.303054 0.114270 5 6 0 0.992653 -0.823956 0.082739 6 6 0 2.061103 0.046037 -0.029086 7 6 0 1.909526 1.417832 -0.109811 8 6 0 0.627546 1.941595 -0.068008 9 6 0 -0.443420 1.075830 0.053232 10 7 0 -1.783967 1.676033 0.201146 11 8 0 -2.558314 1.111073 0.940627 12 8 0 -1.995384 2.705892 -0.398163 13 1 0 0.448622 3.006720 -0.114427 14 1 0 2.780390 2.052079 -0.192718 15 7 0 3.428173 -0.517683 -0.069088 16 8 0 4.347356 0.266981 -0.147093 17 8 0 3.532119 -1.722276 -0.022514 18 1 0 1.154653 -1.891674 0.140537 19 8 0 -1.488218 -2.174893 0.957313 20 1 0 -4.116922 -1.529852 -1.568796 21 1 0 -3.250171 -2.887760 -0.784301 22 1 0 -4.031227 -1.639645 0.216873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9103295 0.3621665 0.2737787 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 1102.0924378603 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= 1.04D-06 NBF= 468 NBsUse= 467 1.00D-06 EigRej= 8.80D-07 NBFU= 467 Initial guess from the checkpoint file: "/scratch/webmo-13362/124404/Gau-13791.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) = -869.052623015 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 467 NBasis= 468 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 467 NOA= 58 NOB= 58 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.18033718D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.44D-14 1.45D-09 XBig12= 1.06D+02 5.79D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.44D-14 1.45D-09 XBig12= 3.08D+01 7.68D-01. 66 vectors produced by pass 2 Test12= 3.44D-14 1.45D-09 XBig12= 8.07D-01 1.38D-01. 66 vectors produced by pass 3 Test12= 3.44D-14 1.45D-09 XBig12= 1.07D-02 1.15D-02. 66 vectors produced by pass 4 Test12= 3.44D-14 1.45D-09 XBig12= 1.34D-04 8.37D-04. 66 vectors produced by pass 5 Test12= 3.44D-14 1.45D-09 XBig12= 1.14D-06 8.26D-05. 61 vectors produced by pass 6 Test12= 3.44D-14 1.45D-09 XBig12= 6.39D-09 6.96D-06. 38 vectors produced by pass 7 Test12= 3.44D-14 1.45D-09 XBig12= 3.56D-11 5.64D-07. 17 vectors produced by pass 8 Test12= 3.44D-14 1.45D-09 XBig12= 1.23D-12 1.20D-07. 13 vectors produced by pass 9 Test12= 3.44D-14 1.45D-09 XBig12= 3.22D-13 5.28D-08. 12 vectors produced by pass 10 Test12= 3.44D-14 1.45D-09 XBig12= 3.59D-14 2.90D-08. 9 vectors produced by pass 11 Test12= 3.44D-14 1.45D-09 XBig12= 6.49D-15 8.01D-09. 9 vectors produced by pass 12 Test12= 3.44D-14 1.45D-09 XBig12= 1.84D-15 4.88D-09. 9 vectors produced by pass 13 Test12= 3.44D-14 1.45D-09 XBig12= 1.30D-14 1.01D-08. 9 vectors produced by pass 14 Test12= 3.44D-14 1.45D-09 XBig12= 4.57D-15 6.17D-09. 9 vectors produced by pass 15 Test12= 3.44D-14 1.45D-09 XBig12= 3.04D-15 4.80D-09. 9 vectors produced by pass 16 Test12= 3.44D-14 1.45D-09 XBig12= 5.86D-15 5.33D-09. 9 vectors produced by pass 17 Test12= 3.44D-14 1.45D-09 XBig12= 1.80D-14 1.08D-08. 8 vectors produced by pass 18 Test12= 3.44D-14 1.45D-09 XBig12= 2.30D-15 3.17D-09. 8 vectors produced by pass 19 Test12= 3.44D-14 1.45D-09 XBig12= 4.28D-15 5.37D-09. 8 vectors produced by pass 20 Test12= 3.44D-14 1.45D-09 XBig12= 2.92D-15 4.63D-09. 8 vectors produced by pass 21 Test12= 3.44D-14 1.45D-09 XBig12= 5.17D-15 5.23D-09. 8 vectors produced by pass 22 Test12= 3.44D-14 1.45D-09 XBig12= 5.22D-15 5.13D-09. 8 vectors produced by pass 23 Test12= 3.44D-14 1.45D-09 XBig12= 5.82D-15 6.08D-09. 7 vectors produced by pass 24 Test12= 3.44D-14 1.45D-09 XBig12= 2.89D-15 3.71D-09. 5 vectors produced by pass 25 Test12= 3.44D-14 1.45D-09 XBig12= 1.83D-15 3.51D-09. 5 vectors produced by pass 26 Test12= 3.44D-14 1.45D-09 XBig12= 2.20D-15 3.23D-09. 4 vectors produced by pass 27 Test12= 3.44D-14 1.45D-09 XBig12= 1.24D-15 2.43D-09. 4 vectors produced by pass 28 Test12= 3.44D-14 1.45D-09 XBig12= 9.74D-15 7.25D-09. 4 vectors produced by pass 29 Test12= 3.44D-14 1.45D-09 XBig12= 1.47D-15 2.53D-09. 4 vectors produced by pass 30 Test12= 3.44D-14 1.45D-09 XBig12= 5.89D-15 5.20D-09. 4 vectors produced by pass 31 Test12= 3.44D-14 1.45D-09 XBig12= 3.99D-15 4.47D-09. 4 vectors produced by pass 32 Test12= 3.44D-14 1.45D-09 XBig12= 2.75D-15 3.94D-09. 4 vectors produced by pass 33 Test12= 3.44D-14 1.45D-09 XBig12= 8.54D-15 7.03D-09. 3 vectors produced by pass 34 Test12= 3.44D-14 1.45D-09 XBig12= 1.43D-15 2.41D-09. 3 vectors produced by pass 35 Test12= 3.44D-14 1.45D-09 XBig12= 4.72D-15 4.29D-09. 3 vectors produced by pass 36 Test12= 3.44D-14 1.45D-09 XBig12= 3.08D-15 3.45D-09. 3 vectors produced by pass 37 Test12= 3.44D-14 1.45D-09 XBig12= 2.07D-15 3.27D-09. 3 vectors produced by pass 38 Test12= 3.44D-14 1.45D-09 XBig12= 6.34D-15 5.49D-09. 3 vectors produced by pass 39 Test12= 3.44D-14 1.45D-09 XBig12= 8.99D-16 2.56D-09. 3 vectors produced by pass 40 Test12= 3.44D-14 1.45D-09 XBig12= 4.15D-15 4.63D-09. 3 vectors produced by pass 41 Test12= 3.44D-14 1.45D-09 XBig12= 4.01D-15 4.33D-09. 3 vectors produced by pass 42 Test12= 3.44D-14 1.45D-09 XBig12= 7.03D-16 1.87D-09. 3 vectors produced by pass 43 Test12= 3.44D-14 1.45D-09 XBig12= 2.31D-15 3.78D-09. 3 vectors produced by pass 44 Test12= 3.44D-14 1.45D-09 XBig12= 3.84D-15 5.02D-09. 2 vectors produced by pass 45 Test12= 3.44D-14 1.45D-09 XBig12= 6.22D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 728 with 69 vectors. Isotropic polarizability for W= 0.000000 130.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.69854 -19.69300 -19.69263 -19.68965 -19.68932 Alpha occ. eigenvalues -- -19.64503 -15.03197 -15.02973 -10.70970 -10.65515 Alpha occ. eigenvalues -- -10.64830 -10.62366 -10.61246 -10.61230 -10.61138 Alpha occ. eigenvalues -- -10.60841 -1.40599 -1.40318 -1.27141 -1.22020 Alpha occ. eigenvalues -- -1.21717 -1.17790 -1.05485 -0.97625 -0.93146 Alpha occ. eigenvalues -- -0.88430 -0.85685 -0.78551 -0.77355 -0.72922 Alpha occ. eigenvalues -- -0.70163 -0.67722 -0.67351 -0.66369 -0.65817 Alpha occ. eigenvalues -- -0.64304 -0.63171 -0.62011 -0.60274 -0.59405 Alpha occ. eigenvalues -- -0.57596 -0.56798 -0.54804 -0.52481 -0.51130 Alpha occ. eigenvalues -- -0.48788 -0.48723 -0.45878 -0.42228 -0.42076 Alpha occ. eigenvalues -- -0.41948 -0.41551 -0.41136 -0.40998 -0.39859 Alpha occ. eigenvalues -- -0.39615 -0.37698 -0.36817 Alpha virt. eigenvalues -- -0.09926 -0.04932 -0.04481 -0.00145 0.00485 Alpha virt. eigenvalues -- 0.01165 0.02080 0.02981 0.03279 0.03543 Alpha virt. eigenvalues -- 0.04542 0.05209 0.05278 0.05669 0.06921 Alpha virt. eigenvalues -- 0.07566 0.08119 0.08643 0.09708 0.10858 Alpha virt. eigenvalues -- 0.11411 0.11712 0.11783 0.12693 0.12972 Alpha virt. eigenvalues -- 0.13316 0.13922 0.14149 0.15412 0.15976 Alpha virt. eigenvalues -- 0.16450 0.16666 0.16951 0.17569 0.18340 Alpha virt. eigenvalues -- 0.18492 0.18929 0.19496 0.19959 0.20574 Alpha virt. eigenvalues -- 0.20598 0.20830 0.21437 0.21770 0.22609 Alpha virt. eigenvalues -- 0.23084 0.23461 0.23611 0.24282 0.24573 Alpha virt. eigenvalues -- 0.25729 0.26024 0.26487 0.27255 0.27456 Alpha virt. eigenvalues -- 0.27936 0.28969 0.29606 0.29817 0.30275 Alpha virt. eigenvalues -- 0.31311 0.31852 0.32297 0.32471 0.33037 Alpha virt. eigenvalues -- 0.33194 0.34091 0.34236 0.35155 0.35636 Alpha virt. eigenvalues -- 0.36076 0.36608 0.36877 0.37459 0.38148 Alpha virt. eigenvalues -- 0.39136 0.39709 0.40756 0.42360 0.43298 Alpha virt. eigenvalues -- 0.43376 0.44659 0.44975 0.45788 0.46582 Alpha virt. eigenvalues -- 0.47571 0.48898 0.49997 0.50438 0.51593 Alpha virt. eigenvalues -- 0.52157 0.52884 0.53472 0.53967 0.54914 Alpha virt. eigenvalues -- 0.55977 0.56556 0.58858 0.59432 0.60076 Alpha virt. eigenvalues -- 0.60246 0.61689 0.62502 0.63609 0.63901 Alpha virt. eigenvalues -- 0.65056 0.65649 0.66233 0.67022 0.67104 Alpha virt. eigenvalues -- 0.68478 0.69463 0.70042 0.71124 0.72059 Alpha virt. eigenvalues -- 0.73074 0.74131 0.74672 0.75637 0.77512 Alpha virt. eigenvalues -- 0.77982 0.80336 0.80708 0.81257 0.81555 Alpha virt. eigenvalues -- 0.81946 0.83137 0.83644 0.84649 0.86933 Alpha virt. eigenvalues -- 0.88250 0.89738 0.90122 0.90609 0.92749 Alpha virt. eigenvalues -- 0.94107 0.94381 0.95732 0.97984 0.99443 Alpha virt. eigenvalues -- 0.99568 1.00524 1.02625 1.03946 1.04377 Alpha virt. eigenvalues -- 1.06443 1.07773 1.09424 1.09856 1.10696 Alpha virt. eigenvalues -- 1.11123 1.11827 1.13301 1.14010 1.14550 Alpha virt. eigenvalues -- 1.15050 1.16361 1.16648 1.17610 1.18117 Alpha virt. eigenvalues -- 1.18378 1.19844 1.20575 1.21440 1.21903 Alpha virt. eigenvalues -- 1.22833 1.23612 1.23863 1.25136 1.26414 Alpha virt. eigenvalues -- 1.26819 1.27731 1.28067 1.29952 1.31002 Alpha virt. eigenvalues -- 1.31838 1.33197 1.34113 1.34338 1.36206 Alpha virt. eigenvalues -- 1.38100 1.39417 1.39758 1.41312 1.42714 Alpha virt. eigenvalues -- 1.44787 1.47136 1.48625 1.52753 1.53279 Alpha virt. eigenvalues -- 1.54417 1.55360 1.57112 1.57708 1.58498 Alpha virt. eigenvalues -- 1.60244 1.62537 1.62894 1.64866 1.65124 Alpha virt. eigenvalues -- 1.66337 1.67766 1.67981 1.68849 1.69503 Alpha virt. eigenvalues -- 1.70979 1.73388 1.76151 1.76536 1.78975 Alpha virt. eigenvalues -- 1.79350 1.80152 1.83863 1.84128 1.85059 Alpha virt. eigenvalues -- 1.88166 1.88784 1.90022 1.90732 1.91557 Alpha virt. eigenvalues -- 1.93221 1.96580 1.98010 1.98935 2.00632 Alpha virt. eigenvalues -- 2.01495 2.04754 2.07489 2.07928 2.08042 Alpha virt. eigenvalues -- 2.14746 2.16706 2.20260 2.20552 2.25469 Alpha virt. eigenvalues -- 2.26766 2.30256 2.30706 2.32649 2.34657 Alpha virt. eigenvalues -- 2.36567 2.39304 2.41889 2.43594 2.47000 Alpha virt. eigenvalues -- 2.54355 2.55306 2.55912 2.57715 2.59673 Alpha virt. eigenvalues -- 2.61293 2.62392 2.63293 2.65747 2.67920 Alpha virt. eigenvalues -- 2.68574 2.71675 2.73172 2.74589 2.75673 Alpha virt. eigenvalues -- 2.77982 2.78770 2.85284 2.85823 2.91104 Alpha virt. eigenvalues -- 2.91460 2.95959 2.97890 3.01366 3.03588 Alpha virt. eigenvalues -- 3.07612 3.07723 3.09784 3.12238 3.14668 Alpha virt. eigenvalues -- 3.15549 3.18448 3.19441 3.20972 3.24591 Alpha virt. eigenvalues -- 3.25996 3.26582 3.30420 3.32432 3.35953 Alpha virt. eigenvalues -- 3.38139 3.40219 3.41144 3.42992 3.44924 Alpha virt. eigenvalues -- 3.45371 3.46474 3.48622 3.50217 3.51294 Alpha virt. eigenvalues -- 3.53236 3.54165 3.55292 3.56092 3.57552 Alpha virt. eigenvalues -- 3.61605 3.62587 3.65496 3.66068 3.68214 Alpha virt. eigenvalues -- 3.69294 3.70692 3.76741 3.77958 3.80699 Alpha virt. eigenvalues -- 3.83054 3.84801 3.86341 3.89538 3.90305 Alpha virt. eigenvalues -- 3.92947 3.94379 3.95603 4.00314 4.02298 Alpha virt. eigenvalues -- 4.07391 4.12990 4.16270 4.19872 4.25658 Alpha virt. eigenvalues -- 4.26071 4.37504 4.48565 4.50689 4.55574 Alpha virt. eigenvalues -- 4.64299 4.70156 4.77209 4.79711 4.79960 Alpha virt. eigenvalues -- 4.81758 4.84216 4.88561 4.99842 5.03777 Alpha virt. eigenvalues -- 5.08407 5.08643 5.10663 5.11448 5.11853 Alpha virt. eigenvalues -- 5.12996 5.15379 5.16655 5.20510 5.27637 Alpha virt. eigenvalues -- 5.29949 5.41005 5.45477 5.46989 5.52979 Alpha virt. eigenvalues -- 5.53951 5.56328 5.83890 6.04548 6.08310 Alpha virt. eigenvalues -- 6.19429 6.40019 6.42410 6.71398 6.73381 Alpha virt. eigenvalues -- 6.74512 6.77351 6.79533 6.81118 6.81279 Alpha virt. eigenvalues -- 6.82313 6.84926 6.87304 6.90192 6.92520 Alpha virt. eigenvalues -- 6.93557 6.94356 6.96669 6.99858 7.02404 Alpha virt. eigenvalues -- 7.03093 7.03764 7.11516 7.12805 7.14831 Alpha virt. eigenvalues -- 7.19655 7.22872 7.23257 7.24479 7.25158 Alpha virt. eigenvalues -- 7.27474 7.40327 7.45935 23.70205 24.04560 Alpha virt. eigenvalues -- 24.06950 24.07432 24.13692 24.16136 24.22979 Alpha virt. eigenvalues -- 24.34498 35.63684 35.64866 50.03345 50.04293 Alpha virt. eigenvalues -- 50.07880 50.11630 50.14979 50.15689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117048 0.138710 0.154357 -0.334673 -0.051983 -0.021464 2 O 0.138710 8.152787 0.098071 -0.076983 0.039673 0.047067 3 C 0.154357 0.098071 11.316475 -2.661955 0.219755 -2.793437 4 C -0.334673 -0.076983 -2.661955 26.614768 -1.864199 -1.780576 5 C -0.051983 0.039673 0.219755 -1.864199 16.660349 -3.918431 6 C -0.021464 0.047067 -2.793437 -1.780576 -3.918431 19.098824 7 C 0.011865 0.027951 0.054791 -3.121213 -5.348770 0.836666 8 C 0.010158 0.023268 1.335492 -5.463459 0.583931 -3.093180 9 C -0.008521 -0.031560 -2.501392 -6.748320 -0.723516 -1.372080 10 N 0.000194 0.003596 -0.319795 -0.066408 -0.022309 0.071599 11 O 0.005208 -0.010915 0.240565 0.019381 0.076507 -0.024418 12 O -0.000473 -0.006804 0.061773 0.187946 -0.046787 0.029878 13 H 0.000100 0.000021 0.005847 0.024521 -0.007361 0.003661 14 H 0.000004 -0.000001 0.003435 0.014123 0.011515 -0.034536 15 N -0.000360 -0.000505 -0.017196 -0.053227 0.080010 -0.070817 16 O 0.000010 -0.000026 0.004727 0.069668 -0.079469 -0.506168 17 O 0.000255 0.000244 0.070176 0.135898 0.526785 -0.775062 18 H 0.000814 0.001421 0.031266 -0.082413 0.340110 0.061670 19 O -0.012395 -0.077889 0.293661 -0.032879 -0.038803 0.054900 20 H 0.403652 -0.050101 -0.017073 0.018451 -0.002038 -0.000499 21 H 0.432829 -0.037535 0.012245 -0.036323 -0.010509 -0.003507 22 H 0.415572 -0.036859 0.015519 0.040420 0.010788 0.003679 7 8 9 10 11 12 1 C 0.011865 0.010158 -0.008521 0.000194 0.005208 -0.000473 2 O 0.027951 0.023268 -0.031560 0.003596 -0.010915 -0.006804 3 C 0.054791 1.335492 -2.501392 -0.319795 0.240565 0.061773 4 C -3.121213 -5.463459 -6.748320 -0.066408 0.019381 0.187946 5 C -5.348770 0.583931 -0.723516 -0.022309 0.076507 -0.046787 6 C 0.836666 -3.093180 -1.372080 0.071599 -0.024418 0.029878 7 C 13.545266 1.973936 -2.491440 0.001179 0.006951 0.073273 8 C 1.973936 12.961943 -2.589131 0.037298 0.162933 -0.190723 9 C -2.491440 -2.589131 23.667887 0.060539 -0.434342 -0.082046 10 N 0.001179 0.037298 0.060539 6.628167 0.303956 0.246517 11 O 0.006951 0.162933 -0.434342 0.303956 7.819410 -0.040408 12 O 0.073273 -0.190723 -0.082046 0.246517 -0.040408 7.864606 13 H 0.000906 0.396165 -0.069084 -0.005062 -0.000395 0.007671 14 H 0.411493 -0.049848 0.003309 -0.000641 0.000043 0.000106 15 N -0.172610 0.066506 0.015661 0.000408 0.000034 -0.000125 16 O 0.337224 0.094749 0.047036 -0.000173 0.000009 0.000003 17 O 0.026447 0.013605 -0.038487 -0.000166 0.000022 0.000003 18 H 0.036086 0.001499 -0.030998 -0.000076 0.000126 0.000057 19 O 0.026399 0.001944 0.028268 0.001623 -0.006388 -0.000051 20 H 0.000018 0.000226 0.019316 -0.000114 0.000067 -0.000090 21 H 0.000289 0.002359 0.025818 -0.001086 -0.000105 0.000003 22 H -0.000346 -0.006617 -0.059417 0.005853 -0.002190 -0.000026 13 14 15 16 17 18 1 C 0.000100 0.000004 -0.000360 0.000010 0.000255 0.000814 2 O 0.000021 -0.000001 -0.000505 -0.000026 0.000244 0.001421 3 C 0.005847 0.003435 -0.017196 0.004727 0.070176 0.031266 4 C 0.024521 0.014123 -0.053227 0.069668 0.135898 -0.082413 5 C -0.007361 0.011515 0.080010 -0.079469 0.526785 0.340110 6 C 0.003661 -0.034536 -0.070817 -0.506168 -0.775062 0.061670 7 C 0.000906 0.411493 -0.172610 0.337224 0.026447 0.036086 8 C 0.396165 -0.049848 0.066506 0.094749 0.013605 0.001499 9 C -0.069084 0.003309 0.015661 0.047036 -0.038487 -0.030998 10 N -0.005062 -0.000641 0.000408 -0.000173 -0.000166 -0.000076 11 O -0.000395 0.000043 0.000034 0.000009 0.000022 0.000126 12 O 0.007671 0.000106 -0.000125 0.000003 0.000003 0.000057 13 H 0.471647 -0.003003 -0.000474 0.000226 0.000023 0.000042 14 H -0.003003 0.462644 -0.006646 0.001590 0.000144 -0.000135 15 N -0.000474 -0.006646 6.322286 0.417271 0.441411 -0.012915 16 O 0.000226 0.001590 0.417271 7.783446 -0.048454 0.000130 17 O 0.000023 0.000144 0.441411 -0.048454 7.748269 0.006453 18 H 0.000042 -0.000135 -0.012915 0.000130 0.006453 0.434898 19 O 0.000014 -0.000002 -0.002099 -0.000048 0.000723 0.004233 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000007 21 H 0.000000 0.000000 0.000003 0.000000 -0.000001 0.000052 22 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000004 19 20 21 22 1 C -0.012395 0.403652 0.432829 0.415572 2 O -0.077889 -0.050101 -0.037535 -0.036859 3 C 0.293661 -0.017073 0.012245 0.015519 4 C -0.032879 0.018451 -0.036323 0.040420 5 C -0.038803 -0.002038 -0.010509 0.010788 6 C 0.054900 -0.000499 -0.003507 0.003679 7 C 0.026399 0.000018 0.000289 -0.000346 8 C 0.001944 0.000226 0.002359 -0.006617 9 C 0.028268 0.019316 0.025818 -0.059417 10 N 0.001623 -0.000114 -0.001086 0.005853 11 O -0.006388 0.000067 -0.000105 -0.002190 12 O -0.000051 -0.000090 0.000003 -0.000026 13 H 0.000014 0.000000 0.000000 0.000000 14 H -0.000002 0.000000 0.000000 0.000000 15 N -0.002099 0.000001 0.000003 -0.000005 16 O -0.000048 0.000000 0.000000 0.000000 17 O 0.000723 0.000000 -0.000001 0.000000 18 H 0.004233 -0.000007 0.000052 0.000004 19 O 8.146801 0.003714 -0.009088 -0.004637 20 H 0.003714 0.500649 -0.022485 -0.021521 21 H -0.009088 -0.022485 0.497286 -0.029799 22 H -0.004637 -0.021521 -0.029799 0.485161 Mulliken charges: 1 1 C -0.260908 2 O -0.203630 3 C 0.392694 4 C 1.197452 5 C -0.435250 6 C 0.186229 7 C -0.236359 8 C -0.273055 9 C -0.687502 10 N 0.054898 11 O -0.116052 12 O -0.104301 13 H 0.174536 14 H 0.186407 15 N -0.006612 16 O -0.121752 17 O -0.108287 18 H 0.207684 19 O -0.378000 20 H 0.167835 21 H 0.179553 22 H 0.184420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270900 2 O -0.203630 3 C 0.392694 4 C 1.197452 5 C -0.227567 6 C 0.186229 7 C -0.049952 8 C -0.098518 9 C -0.687502 10 N 0.054898 11 O -0.116052 12 O -0.104301 15 N -0.006612 16 O -0.121752 17 O -0.108287 19 O -0.378000 APT charges: 1 1 C 0.463455 2 O -0.907350 3 C 1.293822 4 C -0.113215 5 C -0.078394 6 C 0.012069 7 C -0.041714 8 C -0.104833 9 C 0.084762 10 N 1.207875 11 O -0.681929 12 O -0.673529 13 H 0.106921 14 H 0.129188 15 N 1.262761 16 O -0.702269 17 O -0.685773 18 H 0.138132 19 O -0.741086 20 H 0.019489 21 H 0.006576 22 H 0.005043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.494563 2 O -0.907350 3 C 1.293822 4 C -0.113215 5 C 0.059738 6 C 0.012069 7 C 0.087473 8 C 0.002087 9 C 0.084762 10 N 1.207875 11 O -0.681929 12 O -0.673529 15 N 1.262761 16 O -0.702269 17 O -0.685773 19 O -0.741086 Electronic spatial extent (au): = 3756.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1703 Y= 0.9252 Z= -1.5518 Tot= 2.1526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7172 YY= -91.6342 ZZ= -92.2483 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1840 YY= 3.8990 ZZ= 3.2850 XY= 14.6299 XZ= 4.9580 YZ= 5.2120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.6355 YYY= 6.6801 ZZZ= -1.9777 XYY= 7.6407 XXY= -17.2886 XXZ= -12.9317 XZZ= 2.5076 YZZ= -0.3954 YYZ= -7.4507 XYZ= -10.7476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3446.1889 YYYY= -1273.5095 ZZZZ= -205.7017 XXXY= 171.8870 XXXZ= 64.0194 YYYX= 64.0739 YYYZ= 36.4272 ZZZX= 4.0559 ZZZY= 3.5916 XXYY= -762.6172 XXZZ= -542.7982 YYZZ= -257.2650 XXYZ= 18.8546 YYXZ= 12.8592 ZZXY= -11.4137 N-N= 1.102092437860D+03 E-N=-4.239231003517D+03 KE= 8.662936922088D+02 Exact polarizability: 169.758 2.514 140.691 -1.785 -9.203 79.708 Approx polarizability: 189.244 7.377 199.746 -6.429 -22.394 116.233 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 --- -6.0900 -4.3712 -0.0008 -0.0008 -0.0007 8.6749 Low frequencies --- 35.4918 41.3676 77.3403 Diagonal vibrational polarizability: 34.0694720 31.5981270 41.6487942 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 -- 35.2767 41.2427 77.3396 Red. masses -- 7.2562 14.0671 6.1243 Frc consts -- 0.0053 0.0141 0.0216 IR Inten -- 1.0992 0.0527 1.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.19 0.15 0.00 -0.08 0.12 0.01 -0.23 0.11 2 8 -0.12 0.17 0.11 0.00 -0.08 0.04 -0.13 -0.04 0.06 3 6 0.02 -0.03 -0.07 0.00 0.01 0.06 0.01 -0.02 -0.06 4 6 0.02 -0.03 -0.04 0.00 0.01 -0.02 -0.04 0.04 -0.11 5 6 0.02 -0.01 -0.02 -0.01 0.00 -0.04 -0.04 0.03 -0.09 6 6 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.11 8 6 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.13 9 6 0.00 -0.03 -0.04 0.00 0.01 -0.03 -0.01 0.05 -0.10 10 7 0.00 -0.05 -0.03 0.00 0.02 -0.07 0.02 0.10 0.02 11 8 0.11 0.09 0.19 -0.02 0.02 -0.09 0.00 0.04 -0.05 12 8 -0.10 -0.19 -0.24 0.03 0.02 -0.07 0.07 0.22 0.20 13 1 -0.02 -0.02 -0.04 0.01 0.01 -0.03 0.02 0.02 -0.12 14 1 -0.01 0.01 0.02 0.01 0.00 0.06 0.01 -0.01 -0.10 15 7 0.02 0.02 0.06 0.00 -0.01 -0.02 -0.03 -0.02 0.07 16 8 0.02 0.04 0.14 0.03 0.02 0.61 -0.01 -0.04 0.13 17 8 0.04 0.02 0.01 -0.04 -0.03 -0.64 -0.06 -0.02 0.13 18 1 0.03 -0.01 -0.02 -0.01 0.00 -0.06 -0.06 0.03 -0.06 19 8 0.13 -0.18 -0.24 0.00 0.09 0.15 0.19 -0.09 -0.13 20 1 -0.29 0.41 0.34 0.01 -0.18 0.08 -0.20 -0.14 0.29 21 1 -0.18 0.19 -0.16 0.01 -0.09 0.24 0.16 -0.18 -0.17 22 1 0.05 -0.03 0.30 0.00 0.01 0.10 0.15 -0.52 0.25 4 5 6 A A A Frequencies -- 84.0551 92.5417 128.1917 Red. masses -- 4.5695 5.1275 5.4885 Frc consts -- 0.0190 0.0259 0.0531 IR Inten -- 1.3617 6.3983 0.5897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.21 0.12 -0.12 0.04 0.23 -0.01 0.17 -0.02 2 8 0.02 -0.04 -0.08 -0.05 -0.07 0.01 0.07 0.05 0.07 3 6 -0.01 -0.01 -0.05 0.02 -0.03 -0.05 0.03 -0.08 0.08 4 6 0.03 -0.05 -0.10 0.00 -0.01 -0.07 0.00 -0.04 0.20 5 6 0.03 -0.03 -0.10 0.01 0.00 -0.08 0.02 -0.01 0.26 6 6 0.02 -0.01 -0.08 0.01 0.01 0.05 0.00 -0.01 0.08 7 6 -0.01 -0.02 -0.12 0.02 0.02 0.25 -0.03 -0.03 -0.12 8 6 -0.01 -0.04 -0.12 0.02 0.01 0.23 -0.04 -0.05 -0.12 9 6 0.00 -0.05 -0.09 0.00 -0.01 0.04 -0.03 -0.04 0.04 10 7 0.00 -0.07 0.02 -0.01 0.00 -0.09 -0.02 0.01 -0.03 11 8 0.02 -0.17 -0.03 -0.12 -0.02 -0.23 -0.14 -0.02 -0.18 12 8 -0.01 0.01 0.17 0.10 0.04 -0.06 0.11 0.10 0.07 13 1 -0.03 -0.04 -0.12 0.02 0.01 0.34 -0.06 -0.06 -0.27 14 1 -0.02 0.00 -0.11 0.02 0.03 0.37 -0.05 -0.02 -0.29 15 7 0.04 0.03 0.05 0.01 0.01 -0.03 0.01 0.02 -0.01 16 8 0.02 0.06 0.11 0.01 0.01 -0.11 -0.02 0.05 -0.03 17 8 0.08 0.04 0.10 0.02 0.01 -0.01 0.04 0.02 -0.10 18 1 0.05 -0.03 -0.08 0.01 -0.01 -0.17 0.03 -0.01 0.37 19 8 -0.08 0.07 0.05 0.09 -0.02 -0.03 0.02 -0.20 -0.07 20 1 -0.07 0.12 0.03 -0.21 0.04 0.30 -0.05 0.44 0.10 21 1 -0.36 0.14 0.40 -0.23 0.01 0.28 -0.14 0.15 -0.30 22 1 -0.11 0.58 0.06 0.03 0.17 0.29 0.09 0.00 0.06 7 8 9 A A A Frequencies -- 142.0021 172.9500 233.0553 Red. masses -- 1.2077 9.5038 7.6151 Frc consts -- 0.0143 0.1675 0.2437 IR Inten -- 0.2315 7.6013 2.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.09 -0.14 -0.09 -0.07 -0.10 0.09 2 8 -0.01 0.01 0.02 -0.18 0.01 0.07 -0.08 -0.07 -0.13 3 6 0.01 -0.01 0.00 -0.14 -0.06 0.02 -0.05 0.02 -0.12 4 6 0.00 0.01 0.02 -0.05 -0.14 -0.03 -0.02 0.01 -0.06 5 6 0.00 0.01 0.02 -0.02 -0.15 -0.07 -0.01 0.01 0.32 6 6 0.00 0.00 0.01 -0.02 -0.12 -0.04 0.01 0.00 0.36 7 6 0.00 0.00 -0.01 -0.02 -0.12 0.02 0.03 -0.01 0.16 8 6 0.00 0.00 -0.01 0.00 -0.13 0.03 0.03 0.00 -0.13 9 6 -0.01 0.01 0.00 0.00 -0.12 0.00 0.02 0.01 -0.23 10 7 0.00 0.01 0.00 0.09 0.06 0.01 0.05 0.01 -0.07 11 8 0.00 0.02 0.01 0.02 0.24 0.07 0.22 -0.05 0.06 12 8 0.00 0.01 0.00 0.26 0.08 -0.03 -0.07 0.06 0.07 13 1 0.00 0.00 -0.02 0.00 -0.13 0.07 0.03 0.00 -0.25 14 1 0.00 0.00 -0.02 -0.02 -0.13 0.06 0.05 -0.03 0.17 15 7 -0.01 -0.01 0.00 0.08 0.09 -0.01 0.01 0.01 0.07 16 8 0.00 -0.01 0.00 -0.07 0.28 0.00 -0.02 0.03 -0.12 17 8 -0.02 -0.01 0.00 0.32 0.12 0.00 0.03 0.01 -0.14 18 1 -0.01 0.01 0.03 -0.01 -0.15 -0.11 -0.01 0.01 0.46 19 8 0.06 -0.06 -0.05 -0.21 -0.05 0.03 -0.07 0.06 -0.08 20 1 0.25 -0.39 -0.32 0.03 -0.29 -0.23 -0.18 -0.19 0.14 21 1 0.05 -0.02 0.58 0.07 -0.11 0.06 -0.05 -0.10 0.16 22 1 -0.30 0.43 -0.24 -0.30 -0.13 -0.21 0.05 -0.03 0.14 10 11 12 A A A Frequencies -- 246.2657 293.4462 300.6258 Red. masses -- 7.8754 5.2926 10.2637 Frc consts -- 0.2814 0.2685 0.5465 IR Inten -- 0.8749 5.2273 2.0383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.03 0.06 -0.09 0.19 -0.04 -0.10 0.09 2 8 -0.23 0.34 0.23 0.01 0.00 -0.19 -0.10 0.00 -0.04 3 6 -0.09 0.18 0.06 -0.02 0.08 -0.13 -0.09 -0.01 -0.04 4 6 0.02 0.04 0.00 -0.01 0.07 0.08 0.02 -0.04 0.10 5 6 0.01 -0.01 0.01 -0.01 0.00 0.10 0.04 0.08 0.06 6 6 0.05 -0.04 0.01 0.03 -0.07 -0.04 -0.04 0.18 -0.06 7 6 0.06 -0.03 0.01 0.01 -0.07 -0.17 0.05 0.17 -0.15 8 6 0.07 0.02 -0.01 0.04 0.00 0.06 0.05 0.09 0.05 9 6 0.05 0.03 -0.01 0.00 0.07 0.20 0.16 -0.03 0.18 10 7 -0.02 -0.10 -0.05 -0.06 0.04 0.09 0.23 -0.12 0.04 11 8 -0.03 -0.28 -0.20 -0.14 0.05 0.02 0.16 -0.16 -0.06 12 8 -0.10 -0.06 0.05 -0.06 -0.04 -0.04 0.32 -0.16 -0.06 13 1 0.10 0.02 -0.02 0.11 0.02 0.03 -0.09 0.06 0.05 14 1 0.07 -0.05 0.02 0.01 -0.09 -0.38 0.05 0.14 -0.31 15 7 0.08 -0.02 0.00 0.07 -0.05 -0.01 -0.14 0.12 -0.02 16 8 0.06 0.00 -0.01 0.04 0.00 0.02 -0.05 0.02 0.03 17 8 0.12 -0.02 -0.01 0.15 -0.04 0.01 -0.31 0.11 0.03 18 1 -0.03 -0.02 0.02 -0.08 -0.01 0.13 0.18 0.11 0.05 19 8 -0.04 0.10 -0.03 -0.10 0.07 -0.16 -0.22 -0.06 -0.10 20 1 0.11 -0.29 -0.15 -0.15 -0.28 0.28 -0.13 -0.22 0.11 21 1 0.46 0.02 0.01 0.14 -0.08 0.32 0.05 -0.08 0.16 22 1 -0.23 -0.31 -0.13 0.28 0.02 0.29 0.01 -0.08 0.12 13 14 15 A A A Frequencies -- 318.8215 346.1750 387.0093 Red. masses -- 9.4056 4.9844 8.9823 Frc consts -- 0.5633 0.3519 0.7927 IR Inten -- 0.2322 5.5716 10.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 -0.04 0.26 0.01 0.15 0.13 0.00 0.12 2 8 -0.12 -0.06 0.04 0.11 0.19 -0.01 0.13 -0.03 0.03 3 6 -0.07 -0.12 0.00 0.08 0.03 -0.04 -0.04 -0.10 0.15 4 6 0.02 -0.08 -0.03 0.07 -0.10 -0.05 -0.05 0.05 0.20 5 6 0.16 0.15 -0.01 0.06 -0.07 -0.07 -0.07 0.03 -0.15 6 6 0.18 0.20 0.03 -0.01 0.01 0.05 -0.01 -0.01 -0.16 7 6 0.02 0.18 0.00 -0.09 0.00 0.10 0.09 0.00 0.13 8 6 -0.09 -0.01 -0.04 -0.13 -0.08 -0.08 0.09 0.05 -0.01 9 6 -0.07 -0.06 -0.03 -0.07 -0.13 -0.12 0.04 0.11 -0.07 10 7 -0.10 0.02 0.01 -0.04 -0.06 -0.02 0.03 0.14 -0.10 11 8 -0.13 0.11 0.05 -0.08 0.07 0.04 0.20 -0.06 -0.08 12 8 -0.04 0.04 0.03 0.10 0.00 0.04 -0.24 0.14 -0.01 13 1 -0.20 -0.03 -0.07 -0.19 -0.09 -0.11 0.13 0.06 0.01 14 1 -0.08 0.34 -0.01 -0.13 0.06 0.22 0.13 -0.03 0.38 15 7 0.22 0.03 0.00 -0.04 0.02 0.02 0.00 -0.01 -0.06 16 8 0.43 -0.21 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 0.03 17 8 -0.03 0.01 -0.01 -0.09 0.01 -0.01 0.05 0.00 0.04 18 1 0.28 0.17 -0.03 0.10 -0.06 -0.13 -0.08 0.02 -0.27 19 8 -0.21 -0.09 0.02 -0.12 0.03 -0.04 -0.32 -0.29 -0.07 20 1 -0.07 -0.05 -0.08 0.11 -0.19 0.19 0.08 -0.03 0.15 21 1 -0.12 -0.07 -0.05 0.47 0.06 0.25 0.11 0.00 0.18 22 1 -0.20 -0.10 -0.08 0.33 -0.01 0.20 0.20 0.06 0.15 16 17 18 A A A Frequencies -- 433.7169 524.5423 538.3565 Red. masses -- 3.6365 7.9288 8.9351 Frc consts -- 0.4030 1.2853 1.5258 IR Inten -- 0.8835 12.1606 2.8993 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 -0.02 0.00 0.00 2 8 0.00 0.03 0.02 -0.01 0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 -0.02 -0.02 0.07 -0.10 -0.05 -0.06 0.11 0.02 4 6 0.02 -0.05 -0.08 0.12 -0.11 -0.18 -0.05 0.01 0.20 5 6 0.04 -0.02 0.20 0.12 -0.13 -0.04 -0.14 -0.22 0.00 6 6 -0.01 -0.01 -0.19 0.09 -0.06 0.17 -0.09 -0.17 -0.06 7 6 -0.05 -0.01 -0.10 0.22 -0.13 -0.13 -0.15 -0.25 0.09 8 6 -0.04 -0.02 0.26 0.24 -0.12 0.06 -0.07 -0.08 -0.04 9 6 -0.04 -0.05 -0.15 0.13 -0.03 0.08 -0.04 0.01 0.07 10 7 -0.01 0.00 -0.09 -0.04 0.10 0.03 0.04 0.04 -0.03 11 8 0.08 0.01 0.00 -0.10 0.09 -0.05 0.11 -0.04 -0.02 12 8 -0.04 0.06 0.02 -0.24 0.06 0.01 -0.01 0.04 -0.02 13 1 -0.03 0.00 0.65 0.30 -0.11 0.02 0.05 -0.07 -0.15 14 1 -0.06 0.01 -0.10 0.26 -0.23 -0.40 -0.07 -0.34 0.17 15 7 0.00 0.01 -0.07 -0.05 0.12 0.08 0.11 0.22 -0.06 16 8 0.02 -0.01 0.04 -0.04 0.11 -0.03 0.36 -0.02 0.00 17 8 -0.02 0.01 0.03 -0.26 0.11 -0.03 -0.21 0.23 0.02 18 1 0.06 0.01 0.56 0.14 -0.13 -0.09 -0.35 -0.26 -0.12 19 8 -0.01 0.01 0.02 -0.07 -0.02 0.04 0.12 0.06 -0.03 20 1 0.02 -0.01 0.00 0.05 0.01 -0.03 -0.07 -0.02 0.03 21 1 0.06 0.02 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.01 22 1 0.01 -0.01 0.00 -0.05 -0.04 -0.03 0.04 0.03 0.02 19 20 21 A A A Frequencies -- 570.1964 615.3149 678.1379 Red. masses -- 5.2407 5.9052 6.9914 Frc consts -- 1.0039 1.3173 1.8943 IR Inten -- 4.4951 6.7138 2.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.01 -0.09 -0.05 -0.02 -0.06 -0.03 -0.01 2 8 0.03 0.03 0.04 -0.08 0.04 -0.06 0.00 -0.06 0.09 3 6 0.02 -0.06 -0.01 0.04 0.01 -0.10 0.10 -0.02 -0.03 4 6 -0.05 -0.02 -0.11 0.14 -0.14 0.26 0.24 0.00 -0.11 5 6 -0.06 -0.01 -0.13 0.20 -0.05 0.00 0.14 -0.30 0.06 6 6 -0.04 0.03 0.26 0.07 0.06 -0.06 -0.09 -0.06 -0.03 7 6 -0.18 0.00 -0.19 -0.04 0.08 0.06 -0.23 0.01 0.05 8 6 -0.15 0.02 0.15 -0.11 -0.11 -0.02 -0.08 0.42 -0.07 9 6 -0.07 0.01 0.14 0.01 -0.14 0.20 0.15 0.13 0.05 10 7 0.06 0.08 -0.04 0.02 0.07 -0.10 0.03 0.02 0.05 11 8 0.18 -0.07 -0.05 0.13 0.03 -0.05 -0.04 0.04 -0.03 12 8 -0.01 0.07 -0.05 -0.14 0.12 0.01 -0.03 -0.01 0.00 13 1 -0.20 0.01 0.09 -0.30 -0.16 -0.35 -0.03 0.43 -0.12 14 1 -0.24 0.02 -0.64 -0.16 0.22 -0.03 -0.07 -0.20 0.13 15 7 0.03 -0.02 0.13 -0.04 -0.06 -0.08 -0.02 -0.01 -0.03 16 8 0.04 -0.05 -0.04 -0.11 0.01 0.03 0.01 -0.05 0.01 17 8 0.07 -0.02 -0.05 0.01 -0.07 0.03 0.03 -0.01 0.01 18 1 -0.07 -0.02 -0.32 0.37 -0.04 -0.34 0.13 -0.30 0.19 19 8 -0.02 -0.02 0.04 0.08 0.12 0.00 -0.10 -0.02 -0.04 20 1 0.07 0.02 0.01 -0.11 -0.08 -0.02 0.06 0.07 -0.06 21 1 0.09 0.04 0.01 -0.04 -0.03 -0.02 -0.13 -0.05 -0.06 22 1 0.05 0.01 0.01 -0.09 -0.06 -0.01 -0.14 -0.04 -0.06 22 23 24 A A A Frequencies -- 704.1496 760.1374 772.1196 Red. masses -- 6.2638 8.2893 3.8263 Frc consts -- 1.8299 2.8220 1.3440 IR Inten -- 2.0858 10.8223 53.9321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.01 -0.08 -0.05 0.00 -0.02 -0.01 0.00 2 8 0.01 -0.06 -0.04 0.02 -0.10 0.15 0.00 -0.01 -0.03 3 6 -0.07 0.18 0.14 0.19 0.05 -0.04 -0.05 0.08 0.07 4 6 0.09 0.04 0.27 0.14 0.22 0.01 0.03 -0.03 0.05 5 6 0.06 -0.09 -0.14 0.13 0.16 -0.02 0.06 -0.03 -0.03 6 6 0.01 0.00 0.13 0.26 -0.11 -0.01 0.02 0.01 -0.13 7 6 0.01 0.01 -0.15 -0.12 -0.21 0.02 -0.04 0.01 -0.07 8 6 0.04 0.11 0.15 -0.08 -0.10 0.01 -0.05 -0.05 -0.05 9 6 0.05 -0.02 -0.22 -0.20 0.14 0.01 0.00 -0.03 -0.03 10 7 -0.09 -0.18 -0.21 -0.11 0.02 -0.01 0.08 0.11 0.14 11 8 -0.04 0.09 0.07 0.05 -0.13 0.08 -0.01 -0.02 -0.05 12 8 0.02 0.00 0.10 0.14 0.05 -0.08 -0.04 -0.02 -0.04 13 1 0.07 0.13 0.34 0.27 -0.05 0.02 -0.05 -0.03 0.55 14 1 0.04 -0.06 -0.32 -0.29 0.01 0.02 -0.05 0.12 0.60 15 7 0.00 0.00 0.10 0.10 -0.05 0.00 0.02 0.00 0.31 16 8 -0.02 0.00 -0.03 -0.06 0.17 -0.01 -0.02 0.01 -0.09 17 8 -0.01 -0.01 -0.03 -0.16 -0.09 0.01 -0.02 -0.02 -0.09 18 1 0.07 -0.11 -0.51 -0.16 0.13 -0.02 0.11 0.00 0.28 19 8 0.02 0.00 -0.08 -0.14 0.04 -0.11 0.02 0.00 -0.03 20 1 -0.05 0.01 0.00 0.16 0.17 -0.10 -0.04 -0.01 0.01 21 1 -0.15 -0.06 -0.01 -0.25 -0.09 -0.10 -0.03 -0.02 0.01 22 1 -0.04 0.01 -0.01 -0.24 -0.06 -0.09 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 804.5549 815.1985 857.0224 Red. masses -- 7.7165 4.6142 6.8163 Frc consts -- 2.9429 1.8067 2.9497 IR Inten -- 8.3355 2.7252 23.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.02 0.03 2 8 0.07 -0.11 -0.02 -0.02 0.04 -0.02 0.07 -0.16 0.23 3 6 -0.24 0.36 0.34 0.06 -0.08 -0.08 0.16 0.14 -0.08 4 6 0.03 -0.03 -0.23 0.02 -0.01 0.16 0.02 0.02 0.03 5 6 0.09 -0.04 0.00 0.01 -0.01 0.00 -0.06 0.00 0.02 6 6 0.08 0.02 0.12 0.01 0.01 0.17 -0.14 0.06 0.00 7 6 -0.04 0.03 0.05 -0.03 -0.01 -0.08 0.08 0.03 -0.02 8 6 -0.06 -0.10 0.03 -0.02 0.01 -0.01 0.02 -0.18 0.00 9 6 0.01 -0.08 -0.01 -0.03 0.01 -0.26 -0.02 -0.06 0.00 10 7 0.10 0.09 0.12 0.09 0.14 0.24 0.01 0.02 0.02 11 8 0.00 0.01 -0.07 -0.05 -0.04 -0.05 0.00 0.00 -0.01 12 8 -0.06 -0.03 -0.02 -0.01 -0.05 -0.07 -0.02 0.00 0.00 13 1 -0.20 -0.14 -0.22 0.05 0.05 0.63 -0.08 -0.20 0.12 14 1 -0.19 0.17 -0.38 -0.02 0.00 0.11 0.11 0.00 0.10 15 7 0.02 -0.03 -0.23 -0.01 -0.01 -0.19 -0.19 0.08 0.01 16 8 -0.02 0.05 0.06 0.00 0.00 0.06 0.00 -0.23 0.01 17 8 -0.03 -0.04 0.07 0.00 0.00 0.06 0.15 0.17 -0.02 18 1 0.14 -0.02 0.22 0.03 -0.04 -0.52 0.00 0.00 -0.12 19 8 0.03 -0.06 -0.14 0.00 0.02 0.04 -0.09 0.14 -0.19 20 1 0.05 0.11 0.03 -0.05 -0.05 0.00 0.39 0.35 -0.12 21 1 -0.14 -0.04 -0.01 0.03 0.00 0.01 -0.29 -0.09 -0.14 22 1 0.05 0.08 0.00 -0.02 -0.03 0.00 -0.25 -0.01 -0.12 28 29 30 A A A Frequencies -- 882.9530 890.8444 940.0052 Red. masses -- 9.9512 1.8756 6.0019 Frc consts -- 4.5709 0.8770 3.1246 IR Inten -- 72.2534 10.1392 11.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.02 0.01 0.00 0.12 0.05 0.02 2 8 0.02 -0.06 0.12 0.00 -0.01 0.00 -0.01 -0.11 0.12 3 6 0.09 -0.03 -0.13 -0.03 0.01 0.02 -0.02 0.03 -0.09 4 6 -0.09 0.05 0.04 -0.01 0.00 -0.06 -0.11 -0.11 0.02 5 6 -0.14 0.17 0.01 0.00 0.00 0.03 -0.12 -0.19 0.10 6 6 0.03 -0.03 -0.01 0.01 0.01 0.08 -0.11 0.03 -0.04 7 6 -0.12 -0.05 0.01 0.00 0.00 -0.10 0.15 0.20 -0.02 8 6 -0.07 -0.01 0.00 -0.01 0.00 -0.12 0.01 0.06 0.01 9 6 0.10 -0.05 0.00 0.01 0.00 0.14 0.02 -0.07 -0.02 10 7 0.34 -0.15 -0.04 -0.03 -0.05 -0.09 -0.09 0.05 0.03 11 8 0.01 0.31 -0.21 0.02 0.01 0.02 -0.02 -0.09 0.06 12 8 -0.18 -0.23 0.24 0.00 0.02 0.02 0.04 0.07 -0.07 13 1 -0.21 -0.03 0.05 0.07 0.04 0.67 -0.33 0.01 -0.04 14 1 -0.20 0.05 0.04 0.04 0.04 0.67 0.21 0.13 -0.02 15 7 0.15 -0.06 0.00 0.00 -0.01 -0.08 0.19 -0.07 0.03 16 8 0.03 0.15 -0.01 0.00 0.01 0.02 0.06 0.19 -0.02 17 8 -0.09 -0.11 0.01 0.00 -0.01 0.02 -0.10 -0.17 0.00 18 1 -0.37 0.13 -0.08 0.00 0.00 -0.15 -0.13 -0.22 -0.46 19 8 -0.05 0.08 -0.06 0.00 -0.01 0.00 0.00 0.09 -0.08 20 1 0.22 0.17 -0.06 0.01 0.01 0.00 0.29 0.23 -0.04 21 1 -0.08 -0.02 -0.06 0.01 0.01 0.00 -0.06 0.01 -0.06 22 1 -0.09 0.00 -0.05 0.02 0.01 0.00 -0.04 0.04 -0.06 31 32 33 A A A Frequencies -- 961.9447 1005.4914 1038.5224 Red. masses -- 1.6026 1.3684 5.4714 Frc consts -- 0.8737 0.8151 3.4768 IR Inten -- 10.2914 0.3923 15.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.31 0.19 0.01 2 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.21 -0.19 0.06 3 6 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.21 -0.04 -0.10 4 6 0.00 -0.01 0.07 0.00 0.00 0.01 -0.06 -0.07 0.09 5 6 -0.03 -0.04 -0.16 -0.01 -0.01 -0.02 0.11 0.09 -0.06 6 6 -0.02 0.01 0.08 -0.01 0.00 -0.02 0.10 -0.02 0.01 7 6 0.03 0.04 -0.03 0.01 0.02 0.12 -0.10 -0.11 0.02 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.12 0.03 0.09 -0.01 9 6 0.00 -0.01 0.01 0.00 0.00 0.03 0.04 -0.01 -0.02 10 7 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 11 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.07 -0.01 0.01 0.07 0.04 0.67 0.31 0.14 -0.02 14 1 0.04 0.04 0.12 -0.04 -0.01 -0.71 -0.09 -0.14 -0.01 15 7 0.02 -0.01 -0.05 0.00 0.00 0.01 -0.04 0.02 0.00 16 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 17 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.04 0.00 18 1 -0.06 0.01 0.96 -0.01 -0.01 0.09 0.43 0.15 0.22 19 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.04 0.05 -0.02 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.31 0.20 0.01 21 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.16 0.15 -0.03 22 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.18 0.13 -0.04 34 35 36 A A A Frequencies -- 1102.5464 1149.0921 1164.0652 Red. masses -- 2.8257 1.9746 1.6359 Frc consts -- 2.0238 1.5362 1.3061 IR Inten -- 8.7401 23.4263 56.3637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.02 0.00 0.00 0.00 -0.03 -0.05 0.02 2 8 0.09 0.05 0.01 0.00 0.00 0.00 0.07 0.04 0.02 3 6 0.01 0.04 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.03 4 6 -0.05 -0.13 0.00 -0.01 0.03 0.00 -0.07 -0.05 0.00 5 6 -0.01 0.19 -0.02 0.04 -0.05 0.00 -0.03 0.00 0.00 6 6 -0.09 0.04 0.00 -0.18 0.08 0.01 0.04 -0.03 0.00 7 6 -0.08 -0.13 0.02 -0.04 0.01 0.00 -0.09 0.02 0.00 8 6 0.01 0.08 -0.01 0.07 -0.08 0.01 0.08 0.01 0.00 9 6 0.12 -0.11 0.00 -0.12 0.07 0.01 0.11 -0.04 -0.01 10 7 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 11 8 -0.02 -0.03 0.03 0.02 0.02 -0.02 -0.02 -0.02 0.02 12 8 0.00 0.05 -0.03 0.00 -0.03 0.02 0.00 0.03 -0.02 13 1 -0.06 0.07 0.03 0.64 0.01 -0.08 0.46 0.06 -0.05 14 1 0.30 -0.65 -0.01 -0.07 0.04 0.01 -0.54 0.62 0.01 15 7 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 16 8 0.02 0.03 0.00 0.03 0.04 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.03 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 18 1 0.47 0.28 0.02 0.70 0.05 0.01 -0.08 -0.01 0.00 19 8 0.00 0.03 -0.03 0.00 0.00 0.00 0.01 0.02 -0.01 20 1 0.04 0.05 -0.02 -0.01 -0.01 0.00 0.10 0.10 -0.01 21 1 -0.11 -0.07 -0.03 0.00 0.00 0.00 -0.11 -0.06 -0.03 22 1 -0.10 -0.02 -0.01 0.01 0.00 0.00 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1190.2694 1203.7462 1237.1872 Red. masses -- 1.3210 3.1460 1.9767 Frc consts -- 1.1027 2.6859 1.7827 IR Inten -- 3.3665 38.8860 31.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.06 0.04 0.06 -0.12 0.08 -0.04 0.12 2 8 -0.02 0.06 0.03 -0.11 -0.06 0.02 -0.08 0.04 -0.11 3 6 -0.01 -0.01 -0.01 0.10 0.01 0.04 0.01 -0.02 0.02 4 6 -0.01 -0.01 0.00 0.12 0.09 0.00 0.08 0.07 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.06 0.00 0.00 0.01 0.00 6 6 0.02 -0.01 0.00 -0.15 0.06 0.00 -0.07 0.03 0.00 7 6 0.02 0.00 0.00 -0.10 -0.02 0.01 -0.03 -0.01 0.00 8 6 -0.01 0.01 0.00 0.05 -0.12 0.00 0.01 -0.07 0.00 9 6 -0.03 0.01 0.00 0.21 -0.04 -0.02 0.07 0.01 -0.01 10 7 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 11 8 0.01 0.00 -0.01 -0.04 -0.03 0.03 -0.01 -0.01 0.01 12 8 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 0.01 -0.01 13 1 -0.02 0.01 0.00 -0.12 -0.16 0.04 -0.14 -0.10 0.02 14 1 0.06 -0.05 0.00 -0.23 0.14 0.00 -0.03 -0.01 0.00 15 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.03 0.02 0.00 0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 18 1 0.03 -0.01 0.00 -0.20 0.05 -0.01 -0.11 0.00 -0.01 19 8 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 -0.04 0.04 20 1 -0.09 0.26 0.18 -0.50 -0.26 0.14 0.54 0.35 -0.07 21 1 -0.60 -0.28 0.15 0.06 0.04 0.28 -0.32 -0.11 -0.34 22 1 0.37 0.50 -0.02 0.45 0.14 0.10 -0.44 0.03 -0.18 40 41 42 A A A Frequencies -- 1285.4303 1334.5161 1353.6169 Red. masses -- 1.3570 4.4429 8.8605 Frc consts -- 1.3211 4.6619 9.5653 IR Inten -- 5.7314 401.8441 28.8067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.08 0.05 0.00 -0.03 -0.02 0.00 2 8 0.02 0.01 0.01 -0.15 -0.02 -0.10 0.07 0.00 0.05 3 6 -0.01 -0.02 -0.02 0.34 0.09 0.17 -0.19 -0.02 -0.07 4 6 -0.07 0.09 0.00 -0.07 -0.17 -0.01 0.26 -0.23 0.01 5 6 0.00 -0.03 0.00 -0.16 0.02 0.01 -0.28 -0.03 0.01 6 6 0.01 -0.08 0.01 0.07 -0.06 0.00 0.06 0.31 -0.03 7 6 0.02 -0.03 0.00 0.11 -0.06 0.00 0.18 -0.26 0.01 8 6 0.02 -0.02 0.00 -0.06 0.11 0.00 -0.29 -0.08 0.02 9 6 0.06 0.06 -0.01 -0.03 -0.01 0.01 0.14 0.37 -0.03 10 7 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.03 11 8 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.03 0.00 0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 0.01 13 1 -0.65 -0.12 0.07 0.15 0.16 -0.02 0.11 -0.02 -0.04 14 1 -0.17 0.22 -0.01 -0.21 0.38 0.00 -0.26 0.32 0.00 15 7 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 0.03 0.00 0.02 -0.04 0.00 18 1 0.66 0.06 -0.01 0.48 0.11 0.00 0.20 0.04 0.03 19 8 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.03 0.02 -0.01 20 1 0.01 0.00 -0.01 -0.17 -0.19 0.07 0.08 0.11 -0.03 21 1 0.02 0.00 0.01 -0.28 -0.05 -0.08 0.15 0.02 0.06 22 1 0.01 0.00 0.01 -0.21 -0.09 -0.12 0.12 0.05 0.06 43 44 45 A A A Frequencies -- 1461.3659 1469.8469 1478.1600 Red. masses -- 11.1473 3.1647 8.7596 Frc consts -- 14.0261 4.0283 11.2766 IR Inten -- 412.1524 24.6305 55.1346 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.05 -0.04 -0.01 0.05 0.03 0.02 2 8 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 3 6 0.04 0.00 0.00 -0.04 0.01 -0.01 0.02 -0.01 0.01 4 6 -0.11 0.03 0.00 0.18 -0.02 0.00 -0.02 0.02 0.00 5 6 0.01 -0.09 0.01 -0.01 0.12 -0.01 -0.01 -0.03 0.00 6 6 0.01 0.15 -0.01 -0.17 -0.15 0.02 0.07 -0.01 0.00 7 6 -0.07 0.03 0.00 0.13 -0.04 -0.01 0.01 0.01 0.00 8 6 -0.02 -0.08 0.01 0.00 0.10 -0.01 -0.03 -0.01 0.01 9 6 0.05 0.07 -0.01 -0.13 -0.09 0.02 -0.09 0.04 0.01 10 7 0.18 -0.09 -0.04 0.08 -0.04 0.01 0.46 -0.21 -0.06 11 8 -0.11 -0.05 0.09 -0.02 -0.01 0.02 -0.24 -0.11 0.18 12 8 -0.04 0.11 -0.05 -0.02 0.06 -0.03 -0.10 0.27 -0.14 13 1 0.16 -0.07 -0.02 -0.07 0.11 -0.01 0.06 0.00 -0.03 14 1 0.18 -0.31 0.00 -0.22 0.44 -0.01 0.08 -0.08 0.01 15 7 0.52 -0.20 -0.02 0.07 -0.05 0.00 -0.20 0.08 0.01 16 8 -0.33 -0.21 0.02 -0.01 -0.01 0.00 0.11 0.07 -0.01 17 8 -0.08 0.34 -0.01 -0.02 0.07 0.00 0.03 -0.13 0.00 18 1 0.01 -0.11 0.01 0.01 0.15 -0.01 0.09 -0.02 -0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 20 1 -0.11 -0.16 0.03 0.25 0.42 -0.05 -0.24 -0.39 0.07 21 1 -0.16 -0.03 -0.06 0.42 0.08 0.12 -0.31 -0.05 -0.20 22 1 -0.10 -0.07 -0.04 0.22 0.20 0.09 -0.20 -0.06 -0.11 46 47 48 A A A Frequencies -- 1490.0312 1497.2034 1502.9465 Red. masses -- 1.4499 1.0951 1.0483 Frc consts -- 1.8967 1.4463 1.3951 IR Inten -- 49.5617 17.2501 13.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.02 0.06 -0.01 -0.02 -0.01 -0.03 0.04 2 8 0.04 0.01 0.03 0.03 0.00 0.00 0.00 -0.01 0.02 3 6 -0.08 -0.03 -0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 4 6 0.07 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.07 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 9 6 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 7 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 11 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.10 0.02 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 14 1 -0.10 0.16 0.00 -0.03 0.04 0.00 0.01 -0.01 0.00 15 7 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.04 0.00 -0.04 0.01 0.00 0.02 0.00 0.00 19 8 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 -0.17 -0.64 -0.07 -0.48 0.24 0.45 -0.18 -0.22 0.07 21 1 -0.58 -0.09 -0.27 0.11 0.00 0.21 0.29 0.10 -0.61 22 1 -0.09 -0.20 -0.01 -0.57 -0.03 -0.34 -0.03 0.65 -0.13 49 50 51 A A A Frequencies -- 1530.6704 1658.3950 1675.8495 Red. masses -- 3.1065 8.7387 8.7263 Frc consts -- 4.2883 14.1603 14.4394 IR Inten -- 8.1543 14.6016 15.4932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.03 0.04 -0.01 0.01 0.02 0.06 0.01 0.01 4 6 -0.09 -0.18 0.01 0.18 -0.30 0.01 -0.25 -0.01 0.01 5 6 0.14 0.01 -0.01 -0.15 0.12 0.00 0.37 0.04 -0.02 6 6 -0.06 0.13 -0.01 0.06 -0.29 0.01 -0.20 -0.07 0.02 7 6 -0.05 -0.12 0.01 -0.23 0.34 -0.01 0.19 -0.08 -0.01 8 6 0.22 0.03 -0.02 0.14 -0.15 0.00 -0.32 -0.03 0.02 9 6 -0.11 0.14 0.00 -0.02 0.30 -0.02 0.19 0.11 -0.02 10 7 0.02 -0.01 -0.02 0.04 0.11 -0.11 0.07 0.17 -0.16 11 8 -0.01 0.00 0.01 -0.06 -0.03 0.05 -0.08 -0.06 0.08 12 8 0.00 -0.01 0.01 0.02 -0.08 0.05 0.02 -0.09 0.06 13 1 -0.64 -0.10 0.06 -0.10 -0.22 0.02 0.31 0.07 -0.03 14 1 -0.27 0.14 0.01 0.29 -0.35 0.00 -0.04 0.25 -0.02 15 7 0.01 0.02 0.00 -0.07 -0.21 0.01 -0.12 -0.26 0.02 16 8 -0.01 0.00 0.00 0.08 0.06 -0.01 0.12 0.10 -0.01 17 8 0.01 -0.03 0.00 -0.02 0.13 -0.01 -0.01 0.13 -0.01 18 1 -0.49 -0.09 0.02 0.18 0.18 -0.02 -0.42 -0.08 0.02 19 8 0.00 0.01 -0.02 0.01 0.02 -0.02 -0.01 0.00 0.00 20 1 0.08 0.06 -0.05 0.01 0.00 -0.01 0.00 0.02 0.00 21 1 0.11 0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 22 1 0.10 0.09 0.05 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1699.4366 1726.1562 1858.8537 Red. masses -- 14.3744 10.3555 12.1844 Frc consts -- 24.4595 18.1794 24.8053 IR Inten -- 599.6506 46.5068 282.6042 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 0.02 0.02 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.05 3 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.05 0.62 -0.51 4 6 0.06 0.03 0.00 -0.10 -0.19 0.01 -0.03 -0.08 0.02 5 6 -0.04 0.02 0.00 0.21 0.14 -0.02 0.00 0.02 0.00 6 6 -0.02 -0.08 0.01 -0.17 -0.33 0.03 0.00 -0.02 0.00 7 6 0.02 0.01 0.00 0.05 0.17 -0.01 0.00 0.01 0.00 8 6 0.01 0.04 0.00 -0.20 -0.13 0.02 0.01 0.00 0.00 9 6 -0.05 -0.10 0.02 0.16 0.30 -0.04 -0.01 0.01 0.00 10 7 0.18 0.50 -0.39 -0.08 -0.22 0.15 0.00 -0.01 0.00 11 8 -0.19 -0.15 0.18 0.06 0.06 -0.06 0.00 0.00 0.00 12 8 0.04 -0.26 0.15 -0.01 0.10 -0.06 0.00 0.00 0.00 13 1 -0.02 0.05 0.01 0.28 -0.08 -0.02 0.00 0.00 0.00 14 1 0.02 0.03 0.00 0.22 0.00 -0.02 0.01 0.00 0.00 15 7 0.18 0.45 -0.03 0.15 0.38 -0.03 0.00 0.02 0.00 16 8 -0.16 -0.15 0.01 -0.11 -0.12 0.01 0.00 0.00 0.00 17 8 0.01 -0.22 0.01 0.00 -0.17 0.01 0.00 -0.01 0.00 18 1 0.04 0.05 -0.01 -0.29 0.10 0.00 0.02 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.39 0.33 20 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.14 -0.14 0.05 21 1 0.00 0.00 0.02 0.01 0.00 0.00 -0.12 0.01 -0.06 22 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.10 -0.03 -0.08 55 56 57 A A A Frequencies -- 3083.7700 3164.2034 3205.6220 Red. masses -- 1.0310 1.1073 1.1066 Frc consts -- 5.7769 6.5322 6.6996 IR Inten -- 19.4903 6.1250 4.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.04 -0.07 -0.06 -0.04 0.04 -0.07 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -0.23 0.12 -0.33 0.05 -0.03 0.05 0.50 -0.26 0.71 21 1 0.15 -0.58 -0.04 -0.18 0.70 0.03 0.08 -0.32 -0.03 22 1 -0.32 0.13 0.59 -0.31 0.12 0.59 -0.13 0.06 0.21 58 59 60 A A A Frequencies -- 3224.3458 3230.7800 3234.6897 Red. masses -- 1.0908 1.0929 1.0963 Frc consts -- 6.6814 6.7212 6.7582 IR Inten -- 7.5138 16.2841 12.8521 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 -0.01 0.00 -0.01 0.09 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.03 0.00 0.01 0.01 0.00 -0.06 -0.04 0.01 8 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 0.83 -0.04 -0.01 0.06 0.00 -0.09 0.52 -0.02 14 1 -0.42 -0.31 0.04 -0.09 -0.07 0.01 0.67 0.50 -0.06 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.11 -0.01 0.15 -0.98 0.05 0.01 -0.06 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 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 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 -- 1982.514164983.180526591.97053 X 0.99947 0.03210 0.00614 Y -0.03214 0.99945 0.00768 Z -0.00589 -0.00787 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04369 0.01738 0.01314 Rotational constants (GHZ): 0.91033 0.36217 0.27378 Zero-point vibrational energy 394199.5 (Joules/Mol) 94.21593 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.76 59.34 111.27 120.94 133.15 (Kelvin) 184.44 204.31 248.84 335.31 354.32 422.20 432.53 458.71 498.07 556.82 624.02 754.70 774.57 820.38 885.30 975.69 1013.11 1093.67 1110.91 1157.57 1172.89 1233.06 1270.37 1281.72 1352.46 1384.02 1446.68 1494.20 1586.32 1653.29 1674.83 1712.53 1731.92 1780.03 1849.45 1920.07 1947.55 2102.58 2114.78 2126.74 2143.82 2154.14 2162.40 2202.29 2386.06 2411.17 2445.11 2483.55 2674.47 4436.85 4552.58 4612.17 4639.11 4648.37 4653.99 Zero-point correction= 0.150143 (Hartree/Particle) Thermal correction to Energy= 0.163963 Thermal correction to Enthalpy= 0.164907 Thermal correction to Gibbs Free Energy= 0.107571 Sum of electronic and zero-point Energies= -868.902480 Sum of electronic and thermal Energies= -868.888660 Sum of electronic and thermal Enthalpies= -868.887716 Sum of electronic and thermal Free Energies= -868.945052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.888 49.030 120.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.149 Rotational 0.889 2.981 32.543 Vibrational 101.111 43.069 45.981 Vibration 1 0.594 1.982 5.508 Vibration 2 0.594 1.981 5.198 Vibration 3 0.599 1.964 3.957 Vibration 4 0.601 1.960 3.794 Vibration 5 0.602 1.955 3.606 Vibration 6 0.611 1.925 2.973 Vibration 7 0.615 1.911 2.777 Vibration 8 0.626 1.876 2.403 Vibration 9 0.654 1.790 1.855 Vibration 10 0.661 1.769 1.757 Vibration 11 0.688 1.686 1.454 Vibration 12 0.693 1.673 1.413 Vibration 13 0.705 1.638 1.316 Vibration 14 0.724 1.583 1.184 Vibration 15 0.755 1.498 1.012 Vibration 16 0.794 1.397 0.847 Vibration 17 0.880 1.196 0.600 Vibration 18 0.893 1.165 0.569 Vibration 19 0.926 1.096 0.504 Vibration 20 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.331731D-49 -49.479214 -113.930100 Total V=0 0.381471D+20 19.581461 45.087980 Vib (Bot) 0.859781D-64 -64.065612 -147.516524 Vib (Bot) 1 0.586719D+01 0.768430 1.769376 Vib (Bot) 2 0.501624D+01 0.700379 1.612682 Vib (Bot) 3 0.266393D+01 0.425522 0.979801 Vib (Bot) 4 0.244853D+01 0.388905 0.895486 Vib (Bot) 5 0.222076D+01 0.346501 0.797849 Vib (Bot) 6 0.159103D+01 0.201679 0.464384 Vib (Bot) 7 0.143114D+01 0.155683 0.358473 Vib (Bot) 8 0.116410D+01 0.065989 0.151945 Vib (Bot) 9 0.843979D+00 -0.073669 -0.169628 Vib (Bot) 10 0.793918D+00 -0.100224 -0.230775 Vib (Bot) 11 0.650451D+00 -0.186785 -0.430089 Vib (Bot) 12 0.632380D+00 -0.199022 -0.458265 Vib (Bot) 13 0.590032D+00 -0.229125 -0.527579 Vib (Bot) 14 0.534284D+00 -0.272228 -0.626827 Vib (Bot) 15 0.464884D+00 -0.332655 -0.765967 Vib (Bot) 16 0.400566D+00 -0.397326 -0.914876 Vib (Bot) 17 0.306440D+00 -0.513655 -1.182734 Vib (Bot) 18 0.294751D+00 -0.530545 -1.221625 Vib (Bot) 19 0.269864D+00 -0.568855 -1.309837 Vib (Bot) 20 0.238842D+00 -0.621889 -1.431952 Vib (V=0) 0.988695D+05 4.995063 11.501557 Vib (V=0) 1 0.638846D+01 0.805396 1.854493 Vib (V=0) 2 0.554110D+01 0.743596 1.712193 Vib (V=0) 3 0.321044D+01 0.506565 1.166409 Vib (V=0) 4 0.299906D+01 0.476984 1.098297 Vib (V=0) 5 0.277635D+01 0.443474 1.021137 Vib (V=0) 6 0.216775D+01 0.336009 0.773689 Vib (V=0) 7 0.201597D+01 0.304484 0.701101 Vib (V=0) 8 0.176693D+01 0.247220 0.569246 Vib (V=0) 9 0.148097D+01 0.170546 0.392696 Vib (V=0) 10 0.143825D+01 0.157833 0.363425 Vib (V=0) 11 0.132042D+01 0.120712 0.277949 Vib (V=0) 12 0.130617D+01 0.115999 0.267096 Vib (V=0) 13 0.127339D+01 0.104963 0.241685 Vib (V=0) 14 0.123175D+01 0.090523 0.208437 Vib (V=0) 15 0.118273D+01 0.072885 0.167823 Vib (V=0) 16 0.114067D+01 0.057159 0.131613 Vib (V=0) 17 0.108643D+01 0.036003 0.082901 Vib (V=0) 18 0.108041D+01 0.033589 0.077342 Vib (V=0) 19 0.106818D+01 0.028644 0.065955 Vib (V=0) 20 0.105412D+01 0.022889 0.052703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133562D+09 8.125683 18.710076 Rotational 0.288879D+07 6.460716 14.876347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009938 0.000003745 0.000003346 2 8 -0.000004886 0.000002837 0.000002763 3 6 -0.000007029 -0.000000294 -0.000000675 4 6 -0.000000056 -0.000000656 0.000000059 5 6 0.000000075 -0.000006261 -0.000005782 6 6 0.000006066 -0.000006126 -0.000004093 7 6 0.000011284 -0.000000836 -0.000001789 8 6 0.000006672 0.000004028 0.000001830 9 6 0.000001276 0.000004574 0.000004613 10 7 -0.000000603 0.000009345 0.000006869 11 8 -0.000007890 0.000010953 0.000009525 12 8 0.000002680 0.000014818 0.000011410 13 1 0.000009655 0.000008396 0.000006055 14 1 0.000013903 -0.000001657 -0.000001999 15 7 0.000009270 -0.000011962 -0.000010105 16 8 0.000013450 -0.000012109 -0.000010208 17 8 0.000006300 -0.000016316 -0.000013510 18 1 -0.000001316 -0.000010016 -0.000007704 19 8 -0.000013110 -0.000003626 -0.000002297 20 1 -0.000008142 0.000006284 0.000005952 21 1 -0.000011988 -0.000000702 0.000000443 22 1 -0.000015672 0.000005579 0.000005298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016316 RMS 0.000007761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000964 RMS 0.000000291 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 --- 0.00197 0.00226 0.00275 0.00828 0.01816 Eigenvalues --- 0.01825 0.01865 0.01928 0.02014 0.02105 Eigenvalues --- 0.02253 0.02728 0.02877 0.03674 0.07235 Eigenvalues --- 0.08268 0.08456 0.10779 0.11363 0.11904 Eigenvalues --- 0.12190 0.12264 0.13414 0.17183 0.17804 Eigenvalues --- 0.18163 0.18834 0.18990 0.19369 0.19792 Eigenvalues --- 0.23171 0.24049 0.24539 0.24762 0.26031 Eigenvalues --- 0.26197 0.26435 0.34452 0.34688 0.34942 Eigenvalues --- 0.35636 0.35931 0.36398 0.36515 0.37649 Eigenvalues --- 0.38542 0.38872 0.39254 0.42585 0.45788 Eigenvalues --- 0.48580 0.49439 0.49740 0.53411 0.55568 Eigenvalues --- 0.64570 0.65102 0.86190 0.86432 0.93448 Angle between quadratic step and forces= 79.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003891 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 2.70813 0.00000 0.00000 0.00000 0.00000 2.70813 R2 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R3 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R4 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R5 2.51225 0.00000 0.00000 0.00000 0.00000 2.51225 R6 2.83769 0.00000 0.00000 0.00000 0.00000 2.83770 R7 2.26084 0.00000 0.00000 0.00000 0.00000 2.26084 R8 2.61999 0.00000 0.00000 0.00000 0.00000 2.61999 R9 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R10 2.61232 0.00000 0.00000 0.00000 0.00000 2.61232 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R13 2.79543 0.00000 0.00000 0.00000 0.00000 2.79543 R14 2.61817 0.00000 0.00000 0.00000 0.00000 2.61818 R15 2.04191 0.00000 0.00000 0.00000 0.00000 2.04191 R16 2.61249 0.00000 0.00000 0.00000 0.00000 2.61248 R17 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R18 2.78963 0.00000 0.00000 0.00000 0.00000 2.78963 R19 2.28776 0.00000 0.00000 0.00000 0.00000 2.28776 R20 2.28686 0.00000 0.00000 0.00000 0.00000 2.28687 R21 2.28858 0.00000 0.00000 0.00000 0.00000 2.28858 R22 2.28650 0.00000 0.00000 0.00000 0.00000 2.28650 A1 1.84437 0.00000 0.00000 0.00000 0.00000 1.84436 A2 1.92189 0.00000 0.00000 0.00000 0.00000 1.92189 A3 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A4 1.93826 0.00000 0.00000 0.00000 0.00000 1.93826 A5 1.93579 0.00000 0.00000 0.00000 0.00000 1.93578 A6 1.91447 0.00000 0.00000 0.00000 0.00000 1.91447 A7 2.00307 0.00000 0.00000 0.00000 0.00000 2.00307 A8 1.94299 0.00000 0.00000 0.00000 0.00000 1.94299 A9 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A10 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A11 2.05646 0.00000 0.00000 0.00000 0.00000 2.05647 A12 2.16260 0.00000 0.00000 0.00000 0.00000 2.16260 A13 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 A14 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A15 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A16 2.10584 0.00000 0.00000 0.00000 0.00000 2.10584 A17 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A18 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A19 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A20 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 A21 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A22 2.12488 0.00000 0.00000 0.00000 0.00000 2.12488 A23 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A24 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A25 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A26 2.14263 0.00000 0.00000 0.00000 0.00000 2.14263 A27 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A28 2.04615 0.00000 0.00000 0.00000 0.00000 2.04615 A29 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A30 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 A31 2.19925 0.00000 0.00000 0.00000 0.00000 2.19925 A32 2.04458 0.00000 0.00000 0.00000 0.00000 2.04457 A33 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 A34 2.19236 0.00000 0.00000 0.00000 0.00000 2.19237 D1 -3.12380 0.00000 0.00000 -0.00005 -0.00005 -3.12385 D2 -1.02924 0.00000 0.00000 -0.00004 -0.00004 -1.02929 D3 1.07513 0.00000 0.00000 -0.00004 -0.00004 1.07509 D4 -3.05129 0.00000 0.00000 0.00001 0.00001 -3.05128 D5 0.15157 0.00000 0.00000 0.00000 0.00000 0.15156 D6 -2.22602 0.00000 0.00000 -0.00004 -0.00004 -2.22607 D7 0.88637 0.00000 0.00000 -0.00004 -0.00004 0.88633 D8 0.85609 0.00000 0.00000 -0.00003 -0.00003 0.85605 D9 -2.31470 0.00000 0.00000 -0.00004 -0.00004 -2.31474 D10 3.09635 0.00000 0.00000 0.00000 0.00000 3.09636 D11 -0.04092 0.00000 0.00000 0.00000 0.00000 -0.04092 D12 -0.01773 0.00000 0.00000 0.00000 0.00000 -0.01773 D13 3.12818 0.00000 0.00000 0.00001 0.00001 3.12818 D14 -3.08564 0.00000 0.00000 0.00000 0.00000 -3.08564 D15 0.12128 0.00000 0.00000 0.00000 0.00000 0.12128 D16 0.02665 0.00000 0.00000 0.00000 0.00000 0.02665 D17 -3.04962 0.00000 0.00000 0.00000 0.00000 -3.04962 D18 0.00139 0.00000 0.00000 0.00000 0.00000 0.00138 D19 -3.13619 0.00000 0.00000 0.00000 0.00000 -3.13619 D20 3.13866 0.00000 0.00000 0.00000 0.00000 3.13865 D21 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D22 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D23 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D24 -3.13835 0.00000 0.00000 0.00000 0.00000 -3.13835 D25 -0.00764 0.00000 0.00000 0.00000 0.00000 -0.00765 D26 -3.12270 0.00000 0.00000 0.00004 0.00004 -3.12266 D27 0.02019 0.00000 0.00000 0.00004 0.00004 0.02023 D28 0.02273 0.00000 0.00000 0.00004 0.00004 0.02277 D29 -3.11756 0.00000 0.00000 0.00004 0.00004 -3.11752 D30 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D31 3.12793 0.00000 0.00000 0.00000 0.00000 3.12793 D32 -3.12960 0.00000 0.00000 0.00001 0.00001 -3.12960 D33 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00256 D34 -0.01812 0.00000 0.00000 0.00000 0.00000 -0.01812 D35 3.05979 0.00000 0.00000 0.00000 0.00000 3.05978 D36 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D37 -0.06757 0.00000 0.00000 0.00000 0.00000 -0.06757 D38 0.58187 0.00000 0.00000 0.00005 0.00005 0.58192 D39 -2.59409 0.00000 0.00000 0.00004 0.00004 -2.59405 D40 -2.49795 0.00000 0.00000 0.00005 0.00005 -2.49790 D41 0.60927 0.00000 0.00000 0.00005 0.00005 0.60932 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.407120D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3294 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5016 -DE/DX = 0.0 ! ! R7 R(3,19) 1.1964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3864 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3824 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0815 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3825 -DE/DX = 0.0 ! ! R13 R(6,15) 1.4793 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3855 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0805 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3825 -DE/DX = 0.0 ! ! R17 R(8,13) 1.081 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4762 -DE/DX = 0.0 ! ! R19 R(10,11) 1.2106 -DE/DX = 0.0 ! ! R20 R(10,12) 1.2102 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2111 -DE/DX = 0.0 ! ! R22 R(15,17) 1.21 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.6744 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.1165 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.3155 -DE/DX = 0.0 ! ! A4 A(20,1,21) 111.054 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.9124 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.6908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7675 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.3253 -DE/DX = 0.0 ! ! A9 A(2,3,19) 125.527 -DE/DX = 0.0 ! ! A10 A(4,3,19) 123.0505 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.8266 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.9078 -DE/DX = 0.0 ! ! A13 A(5,4,9) 118.2453 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.7803 -DE/DX = 0.0 ! ! A15 A(4,5,18) 120.5633 -DE/DX = 0.0 ! ! A16 A(6,5,18) 120.6559 -DE/DX = 0.0 ! ! A17 A(5,6,7) 122.9872 -DE/DX = 0.0 ! ! A18 A(5,6,15) 118.4659 -DE/DX = 0.0 ! ! A19 A(7,6,15) 118.5464 -DE/DX = 0.0 ! ! A20 A(6,7,8) 118.3462 -DE/DX = 0.0 ! ! A21 A(6,7,14) 119.9039 -DE/DX = 0.0 ! ! A22 A(8,7,14) 121.7469 -DE/DX = 0.0 ! ! A23 A(7,8,9) 118.8624 -DE/DX = 0.0 ! ! A24 A(7,8,13) 121.6225 -DE/DX = 0.0 ! ! A25 A(9,8,13) 119.5098 -DE/DX = 0.0 ! ! A26 A(4,9,8) 122.7636 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.9006 -DE/DX = 0.0 ! ! A28 A(8,9,10) 117.2356 -DE/DX = 0.0 ! ! A29 A(9,10,11) 116.8918 -DE/DX = 0.0 ! ! A30 A(9,10,12) 117.0671 -DE/DX = 0.0 ! ! A31 A(11,10,12) 126.0078 -DE/DX = 0.0 ! ! A32 A(6,15,16) 117.1455 -DE/DX = 0.0 ! ! A33 A(6,15,17) 117.2412 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.6132 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -178.9807 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -58.9713 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.6004 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -174.826 -DE/DX = 0.0 ! ! D5 D(1,2,3,19) 8.6841 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -127.5418 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 50.7854 -DE/DX = 0.0 ! ! D8 D(19,3,4,5) 49.0502 -DE/DX = 0.0 ! ! D9 D(19,3,4,9) -132.6225 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 177.408 -DE/DX = 0.0 ! ! D11 D(3,4,5,18) -2.3444 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -1.0161 -DE/DX = 0.0 ! ! D13 D(9,4,5,18) 179.2315 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -176.7939 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 6.9487 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 1.5268 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -174.7305 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0795 -DE/DX = 0.0 ! ! D19 D(4,5,6,15) -179.6902 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 179.8317 -DE/DX = 0.0 ! ! D21 D(18,5,6,15) 0.062 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4165 -DE/DX = 0.0 ! ! D23 D(5,6,7,14) 179.7926 -DE/DX = 0.0 ! ! D24 D(15,6,7,8) -179.814 -DE/DX = 0.0 ! ! D25 D(15,6,7,14) -0.4379 -DE/DX = 0.0 ! ! D26 D(5,6,15,16) -178.9177 -DE/DX = 0.0 ! ! D27 D(5,6,15,17) 1.1571 -DE/DX = 0.0 ! ! D28 D(7,6,15,16) 1.3022 -DE/DX = 0.0 ! ! D29 D(7,6,15,17) -178.623 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 0.0509 -DE/DX = 0.0 ! ! D31 D(6,7,8,13) 179.2171 -DE/DX = 0.0 ! ! D32 D(14,7,8,9) -179.313 -DE/DX = 0.0 ! ! D33 D(14,7,8,13) -0.1469 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) -1.0382 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 175.3129 -DE/DX = 0.0 ! ! D36 D(13,8,9,4) 179.7777 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -3.8713 -DE/DX = 0.0 ! ! D38 D(4,9,10,11) 33.3387 -DE/DX = 0.0 ! ! D39 D(4,9,10,12) -148.6306 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) -143.1219 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 749 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 11:11:48 2017.