Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384846/Gau-11038.inp" -scrdir="/scratch/webmo-1704971/384846/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11039. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C8H9O3N2(+1) meta nitration arenium acetanilide 1 ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 N 8 B10 9 A9 4 D8 0 O 11 B11 8 A10 9 D9 0 O 11 B12 8 A11 9 D10 0 H 8 B13 9 A12 4 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 3 A17 4 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 1.51646 B2 1.3786 B3 1.41683 B4 1.34325 B5 1.34108 B6 1.54242 B7 1.5957 B8 1.34545 B9 1.10275 B10 1.51612 B11 1.21895 B12 1.22314 B13 1.1158 B14 1.09133 B15 1.10284 B16 1.1039 B17 1.01883 B18 1.20797 B19 1.11401 B20 1.11383 B21 1.11384 A1 115.76337 A2 121.74804 A3 116.13878 A4 122.73206 A5 118.85826 A6 115.87992 A7 123.22264 A8 119.91172 A9 111.52137 A10 110.43077 A11 118.79295 A12 109.03973 A13 121.09248 A14 119.24913 A15 118.0487 A16 113.95341 A17 122.77183 A18 111.19731 A19 110.12434 A20 109.98358 D1 176.85353 D2 -136.39847 D3 178.33576 D4 -12.31686 D5 27.00973 D6 -2.73475 D7 -175.90977 D8 -109.68605 D9 120.11789 D10 -59.6968 D11 129.79605 D12 -137.05062 D13 -164.98169 D14 166.66012 D15 31.88229 D16 -1.13744 D17 -179.29112 D18 -59.23178 D19 60.84991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,20) 1.114 estimate D2E/DX2 ! ! R3 R(1,21) 1.1138 estimate D2E/DX2 ! ! R4 R(1,22) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3786 estimate D2E/DX2 ! ! R6 R(2,19) 1.208 estimate D2E/DX2 ! ! R7 R(3,4) 1.4168 estimate D2E/DX2 ! ! R8 R(3,18) 1.0188 estimate D2E/DX2 ! ! R9 R(4,5) 1.3432 estimate D2E/DX2 ! ! R10 R(4,9) 1.3454 estimate D2E/DX2 ! ! R11 R(5,6) 1.3411 estimate D2E/DX2 ! ! R12 R(5,17) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.5424 estimate D2E/DX2 ! ! R14 R(6,16) 1.1028 estimate D2E/DX2 ! ! R15 R(7,8) 1.5957 estimate D2E/DX2 ! ! R16 R(7,15) 1.0913 estimate D2E/DX2 ! ! R17 R(8,9) 1.5111 estimate D2E/DX2 ! ! R18 R(8,11) 1.5161 estimate D2E/DX2 ! ! R19 R(8,14) 1.1158 estimate D2E/DX2 ! ! R20 R(9,10) 1.1027 estimate D2E/DX2 ! ! R21 R(11,12) 1.219 estimate D2E/DX2 ! ! R22 R(11,13) 1.2231 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.1973 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.1243 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.9836 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.3059 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.2198 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.9483 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.7634 estimate D2E/DX2 ! ! A8 A(1,2,19) 121.4335 estimate D2E/DX2 ! ! A9 A(3,2,19) 122.7718 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.748 estimate D2E/DX2 ! ! A11 A(2,3,18) 123.1824 estimate D2E/DX2 ! ! A12 A(4,3,18) 113.9534 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.1388 estimate D2E/DX2 ! ! A14 A(3,4,9) 120.6299 estimate D2E/DX2 ! ! A15 A(5,4,9) 123.2226 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.7321 estimate D2E/DX2 ! ! A17 A(4,5,17) 119.2115 estimate D2E/DX2 ! ! A18 A(6,5,17) 118.0487 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.8583 estimate D2E/DX2 ! ! A20 A(5,6,16) 120.7741 estimate D2E/DX2 ! ! A21 A(7,6,16) 119.2491 estimate D2E/DX2 ! ! A22 A(6,7,8) 115.8799 estimate D2E/DX2 ! ! A23 A(6,7,15) 121.0925 estimate D2E/DX2 ! ! A24 A(8,7,15) 121.0255 estimate D2E/DX2 ! ! A25 A(7,8,9) 108.046 estimate D2E/DX2 ! ! A26 A(7,8,11) 111.2169 estimate D2E/DX2 ! ! A27 A(7,8,14) 107.8438 estimate D2E/DX2 ! ! A28 A(9,8,11) 111.5214 estimate D2E/DX2 ! ! A29 A(9,8,14) 109.0397 estimate D2E/DX2 ! ! A30 A(11,8,14) 109.0798 estimate D2E/DX2 ! ! A31 A(4,9,8) 125.4894 estimate D2E/DX2 ! ! A32 A(4,9,10) 119.9117 estimate D2E/DX2 ! ! A33 A(8,9,10) 114.5561 estimate D2E/DX2 ! ! A34 A(8,11,12) 110.4308 estimate D2E/DX2 ! ! A35 A(8,11,13) 118.793 estimate D2E/DX2 ! ! A36 A(12,11,13) 130.7759 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.2911 estimate D2E/DX2 ! ! D2 D(20,1,2,19) -1.2709 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.2318 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 118.7884 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.8499 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -121.1299 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.8535 estimate D2E/DX2 ! ! D8 D(1,2,3,18) 9.6677 estimate D2E/DX2 ! ! D9 D(19,2,3,4) -1.1374 estimate D2E/DX2 ! ! D10 D(19,2,3,18) -168.3233 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -136.3985 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 44.6423 estimate D2E/DX2 ! ! D13 D(18,3,4,5) 31.8823 estimate D2E/DX2 ! ! D14 D(18,3,4,9) -147.077 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 178.3358 estimate D2E/DX2 ! ! D16 D(3,4,5,17) -0.6298 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -2.7347 estimate D2E/DX2 ! ! D18 D(9,4,5,17) 178.2997 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.5381 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 2.9734 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 1.5788 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -175.9098 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -12.3169 estimate D2E/DX2 ! ! D24 D(4,5,6,16) 179.8632 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 166.6601 estimate D2E/DX2 ! ! D26 D(17,5,6,16) -1.1598 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 27.0097 estimate D2E/DX2 ! ! D28 D(5,6,7,15) -137.0506 estimate D2E/DX2 ! ! D29 D(16,6,7,8) -164.9817 estimate D2E/DX2 ! ! D30 D(16,6,7,15) 30.958 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -25.2217 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 97.4868 estimate D2E/DX2 ! ! D33 D(6,7,8,14) -142.9526 estimate D2E/DX2 ! ! D34 D(15,7,8,9) 138.8502 estimate D2E/DX2 ! ! D35 D(15,7,8,11) -98.4413 estimate D2E/DX2 ! ! D36 D(15,7,8,14) 21.1192 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 12.8363 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -169.557 estimate D2E/DX2 ! ! D39 D(11,8,9,4) -109.6861 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 67.9207 estimate D2E/DX2 ! ! D41 D(14,8,9,4) 129.7961 estimate D2E/DX2 ! ! D42 D(14,8,9,10) -52.5972 estimate D2E/DX2 ! ! D43 D(7,8,11,12) -0.5658 estimate D2E/DX2 ! ! D44 D(7,8,11,13) 179.6195 estimate D2E/DX2 ! ! D45 D(9,8,11,12) 120.1179 estimate D2E/DX2 ! ! D46 D(9,8,11,13) -59.6968 estimate D2E/DX2 ! ! D47 D(14,8,11,12) -119.3877 estimate D2E/DX2 ! ! D48 D(14,8,11,13) 60.7976 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 116 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 6 0 0.000000 0.000000 1.516463 3 7 0 1.241565 0.000000 2.115680 4 6 0 1.390076 0.066131 3.523151 5 6 0 2.340123 0.898896 3.979476 6 6 0 2.571370 1.088352 5.286809 7 6 0 1.545771 0.556818 6.308909 8 6 0 0.681908 -0.700037 5.839542 9 6 0 0.623564 -0.690363 4.329624 10 1 0 -0.094206 -1.405357 3.894141 11 7 0 1.267941 -1.995744 6.365209 12 8 0 2.273483 -1.774159 7.017608 13 8 0 0.708319 -3.048693 6.092829 14 1 0 -0.350367 -0.575847 6.244504 15 1 0 1.244055 1.157185 7.168870 16 1 0 3.361828 1.778662 5.625787 17 1 0 2.950148 1.468054 3.256612 18 1 0 2.109115 0.143196 1.601021 19 8 0 -1.030082 0.035607 2.146431 20 1 0 -1.038555 0.012850 -0.402804 21 1 0 0.535011 0.898622 -0.383223 22 1 0 0.509886 -0.914202 -0.380657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516463 0.000000 3 N 2.453076 1.378603 0.000000 4 C 3.788045 2.442025 1.416830 0.000000 5 C 4.703235 3.514345 2.342772 1.343248 0.000000 6 C 5.978863 4.691691 3.606793 2.356030 1.341077 7 C 6.519340 5.066261 4.240962 2.832924 2.484808 8 C 5.920752 4.432163 3.830199 2.540509 2.960762 9 C 4.428439 2.962990 2.400016 1.345445 2.365358 10 H 4.141043 2.763559 2.631015 2.122736 3.353031 11 N 6.790180 5.394535 4.694911 3.513337 3.901311 12 O 7.587041 6.211197 5.314263 4.047011 4.047210 13 O 6.849731 5.544310 5.039504 4.095139 4.765763 14 H 6.280779 4.775849 4.462403 3.293484 3.813653 15 H 7.367459 5.902242 5.183996 3.808278 3.382353 16 H 6.790803 5.599292 4.469900 3.352856 2.127959 17 H 4.632934 3.726482 2.525106 2.114297 1.103904 18 H 2.651818 2.115661 1.018833 2.053665 2.506291 19 O 2.381072 1.207973 2.272135 2.784503 3.932378 20 H 1.114008 2.182280 3.397333 4.616732 5.604009 21 H 1.113830 2.168539 2.747954 4.084598 4.721395 22 H 1.113844 2.166751 2.757321 4.120135 5.064371 6 7 8 9 10 6 C 0.000000 7 C 1.542424 0.000000 8 C 2.659684 1.595697 0.000000 9 C 2.806061 2.514656 1.511076 0.000000 10 H 3.906841 3.517209 2.210072 1.102749 0.000000 11 N 3.517602 2.568254 1.516119 2.502568 2.882738 12 O 3.358329 2.542690 2.252707 3.334982 3.936752 13 O 4.608229 3.707792 2.362422 2.945810 2.859865 14 H 3.496182 2.209619 1.115799 2.151377 2.505576 15 H 2.304053 1.091332 2.352105 3.443801 4.368228 16 H 1.102840 2.292950 3.656721 3.908223 5.008068 17 H 2.099844 3.481256 4.064119 3.350091 4.234504 18 H 3.833019 4.759480 4.551157 3.216668 3.537095 19 O 4.892924 4.922692 4.136563 2.833357 2.450863 20 H 6.823486 7.212609 6.514222 5.064881 4.622428 21 H 6.027604 6.776658 6.426515 4.974298 4.898987 22 H 6.354535 6.927283 6.226262 4.716966 4.345119 11 12 13 14 15 11 N 0.000000 12 O 1.218950 0.000000 13 O 1.223139 2.220223 0.000000 14 H 2.156292 2.986340 2.694214 0.000000 15 H 3.253829 3.110528 4.374276 2.529829 0.000000 16 H 4.379183 3.967895 5.528344 4.439246 2.693009 17 H 4.948847 5.011478 5.785406 4.898819 4.279387 18 H 5.289624 5.748277 5.685660 5.303585 5.725159 19 O 5.215878 6.157691 5.301793 4.198820 5.626235 20 H 7.427003 8.320187 7.390390 6.708716 7.990623 21 H 7.379422 8.058433 7.586210 6.847241 7.589710 22 H 6.873943 7.654027 6.819197 6.689341 7.862888 16 17 18 19 20 16 H 0.000000 17 H 2.424655 0.000000 18 H 4.521370 2.281133 0.000000 19 O 5.867966 4.373401 3.188041 0.000000 20 H 7.669770 5.605238 3.733648 2.549351 0.000000 21 H 6.698774 4.405171 2.643046 3.097331 1.805847 22 H 7.173734 4.985955 2.757294 3.108024 1.804878 21 22 21 H 0.000000 22 H 1.813000 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235744 -0.475595 -0.415340 2 6 0 -2.817216 -0.389235 0.113790 3 7 0 -1.944405 0.372875 -0.633159 4 6 0 -0.606903 0.593546 -0.221091 5 6 0 -0.147976 1.849509 -0.348599 6 6 0 1.086026 2.212642 0.030694 7 6 0 1.916203 1.239984 0.893141 8 6 0 1.572114 -0.308878 0.723206 9 6 0 0.142629 -0.421258 0.246451 10 1 0 -0.267637 -1.444676 0.265282 11 7 0 2.533146 -0.982329 -0.236741 12 8 0 3.341287 -0.176528 -0.665031 13 8 0 2.399191 -2.176816 -0.463298 14 1 0 1.660420 -0.790733 1.725715 15 1 0 2.495579 1.597179 1.746218 16 1 0 1.430436 3.253237 -0.090964 17 1 0 -0.812119 2.625940 -0.766537 18 1 0 -2.243187 0.967960 -1.404278 19 8 0 -2.495875 -0.928570 1.145805 20 1 0 -4.876956 -1.097103 0.250684 21 1 0 -4.682901 0.542419 -0.481023 22 1 0 -4.236440 -0.937031 -1.429108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5252333 0.4737565 0.4013832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7672513236 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= 405 RedAO= T EigKep= 2.21D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -645.169533722 A.U. after 20 cycles NFock= 20 Conv=0.68D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35021 -19.34414 -19.26007 -14.74056 -14.51952 Alpha occ. eigenvalues -- -10.46628 -10.45143 -10.43671 -10.41390 -10.41099 Alpha occ. eigenvalues -- -10.40616 -10.40337 -10.31316 -1.41538 -1.25344 Alpha occ. eigenvalues -- -1.21533 -1.12759 -1.06281 -1.00664 -0.95350 Alpha occ. eigenvalues -- -0.89400 -0.87870 -0.83029 -0.79775 -0.76050 Alpha occ. eigenvalues -- -0.74458 -0.73664 -0.71689 -0.69837 -0.69102 Alpha occ. eigenvalues -- -0.66514 -0.64311 -0.63865 -0.62608 -0.60514 Alpha occ. eigenvalues -- -0.58935 -0.57478 -0.56633 -0.55659 -0.52940 Alpha occ. eigenvalues -- -0.51673 -0.49963 -0.49051 -0.48916 -0.46916 Alpha occ. eigenvalues -- -0.42405 -0.41694 Alpha virt. eigenvalues -- -0.34738 -0.25293 -0.23481 -0.15074 -0.14538 Alpha virt. eigenvalues -- -0.13157 -0.11616 -0.11451 -0.10329 -0.09570 Alpha virt. eigenvalues -- -0.09120 -0.08560 -0.07328 -0.06682 -0.05588 Alpha virt. eigenvalues -- -0.05104 -0.04542 -0.04197 -0.03344 -0.02992 Alpha virt. eigenvalues -- -0.02926 -0.02151 -0.01257 -0.01152 -0.00862 Alpha virt. eigenvalues -- -0.00223 0.00458 0.00904 0.01232 0.01779 Alpha virt. eigenvalues -- 0.02129 0.02954 0.03560 0.04011 0.04183 Alpha virt. eigenvalues -- 0.04812 0.05192 0.05446 0.05697 0.06911 Alpha virt. eigenvalues -- 0.07080 0.07333 0.08028 0.08499 0.08515 Alpha virt. eigenvalues -- 0.09282 0.09688 0.10227 0.10668 0.10953 Alpha virt. eigenvalues -- 0.11201 0.12050 0.12219 0.12941 0.13279 Alpha virt. eigenvalues -- 0.13969 0.14593 0.14968 0.15806 0.16160 Alpha virt. eigenvalues -- 0.16462 0.18094 0.18932 0.19672 0.20031 Alpha virt. eigenvalues -- 0.20451 0.20974 0.21471 0.22261 0.23209 Alpha virt. eigenvalues -- 0.23747 0.24918 0.25425 0.26001 0.27427 Alpha virt. eigenvalues -- 0.29168 0.29461 0.30782 0.31382 0.32443 Alpha virt. eigenvalues -- 0.33083 0.34102 0.34343 0.34662 0.36397 Alpha virt. eigenvalues -- 0.36917 0.38632 0.39066 0.39216 0.40291 Alpha virt. eigenvalues -- 0.41041 0.42685 0.43279 0.43731 0.44370 Alpha virt. eigenvalues -- 0.45510 0.45822 0.46490 0.46766 0.47930 Alpha virt. eigenvalues -- 0.49417 0.50388 0.51295 0.51845 0.52358 Alpha virt. eigenvalues -- 0.52856 0.53515 0.54712 0.55372 0.56255 Alpha virt. eigenvalues -- 0.58103 0.59075 0.60124 0.61012 0.61766 Alpha virt. eigenvalues -- 0.63230 0.64174 0.65100 0.65587 0.66816 Alpha virt. eigenvalues -- 0.68254 0.68838 0.70339 0.70621 0.71589 Alpha virt. eigenvalues -- 0.72631 0.74825 0.75536 0.78335 0.79767 Alpha virt. eigenvalues -- 0.80745 0.82557 0.83345 0.84496 0.84701 Alpha virt. eigenvalues -- 0.86780 0.89917 0.91515 0.92837 0.93922 Alpha virt. eigenvalues -- 0.94586 0.95332 0.95818 0.97640 0.98063 Alpha virt. eigenvalues -- 0.98744 0.98980 0.99477 1.00297 1.01165 Alpha virt. eigenvalues -- 1.01911 1.03417 1.04575 1.05545 1.08015 Alpha virt. eigenvalues -- 1.08940 1.10386 1.10480 1.11695 1.12703 Alpha virt. eigenvalues -- 1.14575 1.15024 1.16410 1.18039 1.20000 Alpha virt. eigenvalues -- 1.22184 1.23488 1.24178 1.26344 1.27470 Alpha virt. eigenvalues -- 1.28690 1.30516 1.31832 1.33326 1.34440 Alpha virt. eigenvalues -- 1.34717 1.38356 1.38990 1.39180 1.43716 Alpha virt. eigenvalues -- 1.46395 1.47645 1.48877 1.50370 1.51696 Alpha virt. eigenvalues -- 1.52154 1.53602 1.56504 1.56786 1.59258 Alpha virt. eigenvalues -- 1.59576 1.61724 1.64337 1.65414 1.67118 Alpha virt. eigenvalues -- 1.68584 1.72713 1.74320 1.75883 1.76672 Alpha virt. eigenvalues -- 1.79590 1.82615 1.84908 1.87588 1.88630 Alpha virt. eigenvalues -- 1.89354 1.92689 1.94387 1.96469 2.01783 Alpha virt. eigenvalues -- 2.05170 2.07883 2.08322 2.09723 2.11994 Alpha virt. eigenvalues -- 2.13128 2.16413 2.17635 2.19285 2.22814 Alpha virt. eigenvalues -- 2.25337 2.29682 2.33535 2.36139 2.37553 Alpha virt. eigenvalues -- 2.41891 2.43036 2.43995 2.46259 2.50390 Alpha virt. eigenvalues -- 2.53001 2.53401 2.54914 2.55716 2.56648 Alpha virt. eigenvalues -- 2.60836 2.61734 2.63705 2.67143 2.68643 Alpha virt. eigenvalues -- 2.71068 2.71758 2.77256 2.78106 2.80301 Alpha virt. eigenvalues -- 2.81499 2.86031 2.88244 2.90081 2.95062 Alpha virt. eigenvalues -- 2.96650 3.01167 3.01681 3.03872 3.05509 Alpha virt. eigenvalues -- 3.07354 3.11276 3.13823 3.15865 3.16460 Alpha virt. eigenvalues -- 3.18640 3.19929 3.22542 3.24738 3.26384 Alpha virt. eigenvalues -- 3.27516 3.29317 3.31686 3.32723 3.33350 Alpha virt. eigenvalues -- 3.35049 3.36265 3.36736 3.37094 3.37709 Alpha virt. eigenvalues -- 3.40580 3.42505 3.43788 3.46152 3.47069 Alpha virt. eigenvalues -- 3.48672 3.50263 3.52837 3.54502 3.55962 Alpha virt. eigenvalues -- 3.59271 3.59665 3.60947 3.62234 3.66225 Alpha virt. eigenvalues -- 3.67004 3.69413 3.71214 3.73298 3.80752 Alpha virt. eigenvalues -- 3.83332 3.87458 4.02030 4.02595 4.04414 Alpha virt. eigenvalues -- 4.06824 4.13044 4.19024 4.21050 4.23653 Alpha virt. eigenvalues -- 4.26644 4.38032 4.50662 4.65734 4.70244 Alpha virt. eigenvalues -- 4.74515 4.82298 4.84660 4.87585 4.87771 Alpha virt. eigenvalues -- 4.88679 4.90581 4.92759 4.94798 4.97201 Alpha virt. eigenvalues -- 4.99091 5.12194 5.14771 5.23041 5.24480 Alpha virt. eigenvalues -- 5.30527 5.47845 5.75975 5.95848 6.14052 Alpha virt. eigenvalues -- 6.55365 6.60144 6.61833 6.68445 6.70002 Alpha virt. eigenvalues -- 6.74305 6.76864 6.79626 6.83109 6.92503 Alpha virt. eigenvalues -- 6.99702 7.08413 7.09551 7.10996 7.14279 Alpha virt. eigenvalues -- 23.47302 23.54124 23.74398 23.81098 23.85247 Alpha virt. eigenvalues -- 23.95246 23.98988 24.03431 35.34485 35.52397 Alpha virt. eigenvalues -- 49.77433 49.83039 49.88489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.496242 -0.029560 -0.026651 -0.190262 -0.068581 0.013879 2 C -0.029560 5.065127 0.294016 0.012428 -0.091104 -0.006740 3 N -0.026651 0.294016 6.780617 -0.068406 -0.065640 0.010684 4 C -0.190262 0.012428 -0.068406 9.963286 -2.247251 1.011566 5 C -0.068581 -0.091104 -0.065640 -2.247251 10.235410 -0.914957 6 C 0.013879 -0.006740 0.010684 1.011566 -0.914957 5.903448 7 C -0.000972 0.004114 0.006532 -1.247768 1.191966 -0.253619 8 C 0.025736 -0.048980 0.032652 1.030619 -2.508780 1.140797 9 C 0.113694 0.085878 0.102241 -2.508061 0.397523 -1.169335 10 H -0.000959 0.008196 -0.004561 -0.125973 -0.017323 -0.007215 11 N -0.000384 -0.002404 -0.002938 0.085775 -0.033830 0.044053 12 O 0.000459 0.003311 0.001261 -0.034698 -0.055326 -0.000841 13 O -0.000427 -0.000303 -0.002386 -0.004930 0.066766 -0.038261 14 H -0.000045 -0.001928 0.000004 -0.010299 0.009931 0.002933 15 H -0.000005 -0.000180 0.000065 0.016064 -0.009170 -0.010948 16 H 0.000024 0.000457 -0.000776 0.052529 -0.080026 0.410676 17 H -0.000958 0.003130 0.003006 -0.152890 0.528827 -0.021647 18 H 0.002736 -0.000977 0.350403 -0.023354 -0.073617 -0.002004 19 O 0.051606 0.308907 -0.078675 -0.066274 -0.095407 0.012695 20 H 0.452520 -0.071777 0.001324 -0.003501 -0.001208 -0.000081 21 H 0.402382 -0.045047 0.010181 -0.019217 0.016304 -0.000452 22 H 0.377009 -0.023689 0.011627 0.011371 -0.002855 0.000084 7 8 9 10 11 12 1 C -0.000972 0.025736 0.113694 -0.000959 -0.000384 0.000459 2 C 0.004114 -0.048980 0.085878 0.008196 -0.002404 0.003311 3 N 0.006532 0.032652 0.102241 -0.004561 -0.002938 0.001261 4 C -1.247768 1.030619 -2.508061 -0.125973 0.085775 -0.034698 5 C 1.191966 -2.508780 0.397523 -0.017323 -0.033830 -0.055326 6 C -0.253619 1.140797 -1.169335 -0.007215 0.044053 -0.000841 7 C 6.175115 -1.710322 1.386485 0.003439 0.099544 0.035583 8 C -1.710322 11.442195 -3.674445 0.022609 -0.138411 0.006889 9 C 1.386485 -3.674445 10.595365 0.484376 0.017510 0.044559 10 H 0.003439 0.022609 0.484376 0.459816 -0.010943 -0.001155 11 N 0.099544 -0.138411 0.017510 -0.010943 6.072411 0.301422 12 O 0.035583 0.006889 0.044559 -0.001155 0.301422 7.845122 13 O 0.049150 -0.196166 0.122061 0.006791 0.443895 -0.044382 14 H -0.071614 0.491007 -0.068174 -0.004004 -0.006511 0.004372 15 H 0.361610 0.003552 -0.007539 -0.000094 -0.000031 -0.004738 16 H -0.046041 0.014455 0.002834 0.000044 -0.001157 -0.000163 17 H 0.011330 -0.004994 -0.026710 -0.000180 0.000650 -0.000074 18 H -0.000049 -0.003224 0.058732 0.000037 0.000498 -0.000006 19 O -0.000609 -0.002290 0.146543 -0.007406 0.002325 -0.000158 20 H -0.000020 0.000046 0.003661 0.000013 -0.000000 0.000000 21 H 0.000357 -0.000711 -0.002822 0.000020 -0.000002 0.000000 22 H -0.000187 -0.000268 -0.006565 -0.000064 0.000003 0.000000 13 14 15 16 17 18 1 C -0.000427 -0.000045 -0.000005 0.000024 -0.000958 0.002736 2 C -0.000303 -0.001928 -0.000180 0.000457 0.003130 -0.000977 3 N -0.002386 0.000004 0.000065 -0.000776 0.003006 0.350403 4 C -0.004930 -0.010299 0.016064 0.052529 -0.152890 -0.023354 5 C 0.066766 0.009931 -0.009170 -0.080026 0.528827 -0.073617 6 C -0.038261 0.002933 -0.010948 0.410676 -0.021647 -0.002004 7 C 0.049150 -0.071614 0.361610 -0.046041 0.011330 -0.000049 8 C -0.196166 0.491007 0.003552 0.014455 -0.004994 -0.003224 9 C 0.122061 -0.068174 -0.007539 0.002834 -0.026710 0.058732 10 H 0.006791 -0.004004 -0.000094 0.000044 -0.000180 0.000037 11 N 0.443895 -0.006511 -0.000031 -0.001157 0.000650 0.000498 12 O -0.044382 0.004372 -0.004738 -0.000163 -0.000074 -0.000006 13 O 7.703018 -0.014087 -0.000326 0.000076 -0.000033 -0.000054 14 H -0.014087 0.463655 -0.003827 -0.000150 0.000063 0.000013 15 H -0.000326 -0.003827 0.449932 -0.000991 -0.000175 0.000002 16 H 0.000076 -0.000150 -0.000991 0.487737 -0.006606 -0.000047 17 H -0.000033 0.000063 -0.000175 -0.006606 0.504081 0.005870 18 H -0.000054 0.000013 0.000002 -0.000047 0.005870 0.417278 19 O -0.000060 0.000191 0.000023 -0.000003 -0.000181 0.005191 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000142 21 H 0.000000 0.000000 0.000000 0.000000 -0.000058 0.000345 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000027 0.000844 19 20 21 22 1 C 0.051606 0.452520 0.402382 0.377009 2 C 0.308907 -0.071777 -0.045047 -0.023689 3 N -0.078675 0.001324 0.010181 0.011627 4 C -0.066274 -0.003501 -0.019217 0.011371 5 C -0.095407 -0.001208 0.016304 -0.002855 6 C 0.012695 -0.000081 -0.000452 0.000084 7 C -0.000609 -0.000020 0.000357 -0.000187 8 C -0.002290 0.000046 -0.000711 -0.000268 9 C 0.146543 0.003661 -0.002822 -0.006565 10 H -0.007406 0.000013 0.000020 -0.000064 11 N 0.002325 -0.000000 -0.000002 0.000003 12 O -0.000158 0.000000 0.000000 0.000000 13 O -0.000060 -0.000000 0.000000 -0.000000 14 H 0.000191 -0.000000 0.000000 0.000000 15 H 0.000023 -0.000000 0.000000 -0.000000 16 H -0.000003 0.000000 0.000000 -0.000000 17 H -0.000181 0.000001 -0.000058 0.000027 18 H 0.005191 -0.000142 0.000345 0.000844 19 O 8.131768 0.002388 -0.000297 -0.000830 20 H 0.002388 0.470508 -0.019152 -0.019269 21 H -0.000297 -0.019152 0.525050 -0.026649 22 H -0.000830 -0.019269 -0.026649 0.511268 Mulliken charges: 1 1 C -0.617485 2 C 0.537124 3 N -0.354580 4 C 0.519246 5 C -0.181650 6 C -0.124715 7 C 0.005977 8 C 0.078036 9 C -0.097810 10 H 0.194536 11 N 0.128526 12 O -0.101439 13 O -0.090342 14 H 0.208470 15 H 0.206774 16 H 0.167129 17 H 0.157522 18 H 0.261525 19 O -0.409446 20 H 0.184688 21 H 0.159767 22 H 0.168144 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.104885 2 C 0.537124 3 N -0.093054 4 C 0.519246 5 C -0.024128 6 C 0.042414 7 C 0.212751 8 C 0.286506 9 C 0.096725 11 N 0.128526 12 O -0.101439 13 O -0.090342 19 O -0.409446 Electronic spatial extent (au): = 2712.9715 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8628 Y= 5.9458 Z= 0.0740 Tot= 6.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6958 YY= -58.9357 ZZ= -68.3325 XY= 2.7273 XZ= 18.1391 YZ= -1.0586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9588 YY= -0.2810 ZZ= -9.6778 XY= 2.7273 XZ= 18.1391 YZ= -1.0586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.5406 YYY= 33.5201 ZZZ= 0.0019 XYY= 7.3778 XXY= 9.6852 XXZ= 1.3200 XZZ= 13.7551 YZZ= 3.3638 YYZ= -4.0263 XYZ= 1.4741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2118.9328 YYYY= -607.9292 ZZZZ= -224.1044 XXXY= 32.8386 XXXZ= 109.7645 YYYX= 25.1666 YYYZ= -17.3321 ZZZX= 28.1699 ZZZY= 2.8480 XXYY= -493.4330 XXZZ= -431.4842 YYZZ= -149.1142 XXYZ= 10.2134 YYXZ= 24.7785 ZZXY= -8.2769 N-N= 7.727672513236D+02 E-N=-3.037162357379D+03 KE= 6.424767514717D+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 0.001728096 -0.000931594 -0.012945431 2 6 -0.006798992 0.005619950 -0.029789349 3 7 0.010552722 -0.000930921 0.015302418 4 6 -0.044333575 -0.033077248 -0.048228260 5 6 0.050086827 0.028573381 -0.008560164 6 6 -0.040565354 -0.002172335 0.110982403 7 6 0.039934491 -0.003247799 -0.071912260 8 6 -0.007560310 0.074428965 -0.013081256 9 6 -0.026020319 -0.034353354 0.006605502 10 1 0.013024483 0.003627415 0.003877813 11 7 -0.007205915 -0.008946415 -0.004341668 12 8 0.004018790 -0.019712206 0.006007686 13 8 0.016212941 0.024865383 0.009086070 14 1 0.012129678 -0.005900580 -0.002621985 15 1 0.011809173 -0.010346996 0.004184618 16 1 -0.014095101 -0.005196043 -0.000620226 17 1 -0.005155102 -0.005773729 0.007504632 18 1 -0.012086058 -0.001926607 -0.005163529 19 8 -0.001465322 -0.004867060 0.016441130 20 1 0.014618617 0.000087770 0.010231471 21 1 -0.004705671 -0.011302633 0.003415024 22 1 -0.004124101 0.011482657 0.003625363 ------------------------------------------------------------------- Cartesian Forces: Max 0.110982403 RMS 0.025328947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091897678 RMS 0.015609965 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00293 0.00548 0.00731 Eigenvalues --- 0.01132 0.01469 0.01521 0.01561 0.01682 Eigenvalues --- 0.01835 0.01975 0.02435 0.02749 0.02854 Eigenvalues --- 0.05495 0.05752 0.06569 0.07171 0.07276 Eigenvalues --- 0.14291 0.15601 0.15724 0.15800 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19068 Eigenvalues --- 0.21460 0.22050 0.23326 0.24010 0.24986 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.27793 Eigenvalues --- 0.30531 0.30710 0.30743 0.31994 0.32179 Eigenvalues --- 0.32196 0.32198 0.33254 0.33370 0.33380 Eigenvalues --- 0.34659 0.42941 0.44525 0.49359 0.52974 Eigenvalues --- 0.53548 0.56525 0.94006 0.95850 1.00917 RFO step: Lambda=-6.97272285D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05852184 RMS(Int)= 0.00160838 Iteration 2 RMS(Cart)= 0.00193379 RMS(Int)= 0.00051988 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00051987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86570 -0.00433 0.00000 -0.00831 -0.00831 2.85738 R2 2.10517 -0.01733 0.00000 -0.03205 -0.03205 2.07312 R3 2.10483 -0.01255 0.00000 -0.02321 -0.02321 2.08162 R4 2.10486 -0.01255 0.00000 -0.02321 -0.02321 2.08165 R5 2.60518 0.00460 0.00000 0.00591 0.00591 2.61109 R6 2.28274 0.00968 0.00000 0.00650 0.00650 2.28924 R7 2.67742 -0.00074 0.00000 -0.00108 -0.00108 2.67634 R8 1.92532 -0.00795 0.00000 -0.01118 -0.01118 1.91413 R9 2.53837 0.07261 0.00000 0.08862 0.08842 2.62680 R10 2.54252 0.00642 0.00000 0.00897 0.00931 2.55183 R11 2.53427 0.04423 0.00000 0.05464 0.05408 2.58835 R12 2.08608 -0.01074 0.00000 -0.01933 -0.01933 2.06674 R13 2.91476 -0.09190 0.00000 -0.19164 -0.19215 2.72261 R14 2.08407 -0.01355 0.00000 -0.02431 -0.02431 2.05975 R15 3.01543 -0.03290 0.00000 -0.08653 -0.08622 2.92921 R16 2.06232 -0.00566 0.00000 -0.00984 -0.00984 2.05247 R17 2.85552 -0.00442 0.00000 -0.01466 -0.01410 2.84142 R18 2.86505 0.01201 0.00000 0.02305 0.02305 2.88810 R19 2.10855 -0.01283 0.00000 -0.02384 -0.02384 2.08471 R20 2.08389 -0.01236 0.00000 -0.02218 -0.02218 2.06171 R21 2.30348 0.00295 0.00000 0.00208 0.00208 2.30556 R22 2.31140 -0.03085 0.00000 -0.02212 -0.02212 2.28928 A1 1.94076 -0.00651 0.00000 -0.02045 -0.02043 1.92033 A2 1.92203 0.00211 0.00000 0.00653 0.00653 1.92856 A3 1.91958 0.00178 0.00000 0.00566 0.00566 1.92523 A4 1.89029 0.00218 0.00000 0.00675 0.00677 1.89706 A5 1.88879 0.00257 0.00000 0.00837 0.00839 1.89718 A6 1.90151 -0.00208 0.00000 -0.00669 -0.00670 1.89480 A7 2.02045 0.00127 0.00000 0.00303 0.00296 2.02341 A8 2.11942 0.01450 0.00000 0.03299 0.03293 2.15235 A9 2.14277 -0.01569 0.00000 -0.03538 -0.03544 2.10733 A10 2.12490 -0.00446 0.00000 -0.01094 -0.01093 2.11397 A11 2.14994 -0.00733 0.00000 -0.02456 -0.02457 2.12537 A12 1.98886 0.01182 0.00000 0.03629 0.03629 2.02516 A13 2.02700 0.02332 0.00000 0.04713 0.04716 2.07416 A14 2.10539 0.00196 0.00000 -0.00127 -0.00124 2.10414 A15 2.15064 -0.02525 0.00000 -0.04568 -0.04579 2.10485 A16 2.14208 -0.00191 0.00000 0.01461 0.01363 2.15571 A17 2.08063 0.00161 0.00000 -0.00527 -0.00478 2.07585 A18 2.06034 0.00031 0.00000 -0.00940 -0.00892 2.05142 A19 2.07447 0.00019 0.00000 0.00178 0.00009 2.07456 A20 2.10791 0.00562 0.00000 0.01696 0.01761 2.12551 A21 2.08129 -0.00488 0.00000 -0.01458 -0.01390 2.06739 A22 2.02249 0.01828 0.00000 0.03137 0.03134 2.05382 A23 2.11346 -0.00775 0.00000 -0.01341 -0.01392 2.09955 A24 2.11229 -0.00895 0.00000 -0.01010 -0.01016 2.10214 A25 1.88576 0.02812 0.00000 0.06867 0.06884 1.95460 A26 1.94110 -0.01471 0.00000 -0.03128 -0.03029 1.91081 A27 1.88223 -0.00038 0.00000 0.00929 0.00723 1.88946 A28 1.94642 -0.01083 0.00000 -0.03541 -0.03591 1.91050 A29 1.90310 -0.00384 0.00000 0.00965 0.00855 1.91165 A30 1.90380 0.00214 0.00000 -0.01833 -0.01834 1.88546 A31 2.19020 -0.01466 0.00000 -0.04527 -0.04455 2.14565 A32 2.09285 0.00640 0.00000 0.01936 0.01896 2.11181 A33 1.99938 0.00830 0.00000 0.02570 0.02536 2.02474 A34 1.92738 0.02922 0.00000 0.06620 0.06617 1.99355 A35 2.07333 -0.01062 0.00000 -0.02404 -0.02407 2.04926 A36 2.28247 -0.01860 0.00000 -0.04211 -0.04214 2.24033 D1 -3.12922 -0.00089 0.00000 -0.00920 -0.00937 -3.13859 D2 -0.02218 0.00110 0.00000 0.01028 0.01045 -0.01173 D3 -1.03379 -0.00098 0.00000 -0.00967 -0.00986 -1.04365 D4 2.07325 0.00100 0.00000 0.00981 0.00996 2.08321 D5 1.06203 -0.00110 0.00000 -0.01024 -0.01040 1.05163 D6 -2.11412 0.00089 0.00000 0.00924 0.00943 -2.10469 D7 3.08668 0.00004 0.00000 -0.00227 -0.00256 3.08412 D8 0.16873 -0.00165 0.00000 -0.01121 -0.01146 0.15728 D9 -0.01985 -0.00264 0.00000 -0.02355 -0.02330 -0.04316 D10 -2.93780 -0.00433 0.00000 -0.03249 -0.03220 -2.96999 D11 -2.38060 -0.00136 0.00000 -0.01755 -0.01759 -2.39819 D12 0.77915 -0.00328 0.00000 -0.02840 -0.02840 0.75075 D13 0.55645 -0.00190 0.00000 -0.01607 -0.01607 0.54038 D14 -2.56698 -0.00383 0.00000 -0.02693 -0.02688 -2.59386 D15 3.11255 0.00001 0.00000 -0.00723 -0.00742 3.10513 D16 -0.01099 -0.00041 0.00000 -0.00278 -0.00281 -0.01381 D17 -0.04773 0.00232 0.00000 0.00449 0.00391 -0.04382 D18 3.11192 0.00190 0.00000 0.00893 0.00852 3.12043 D19 -3.13353 0.00366 0.00000 0.01940 0.01904 -3.11449 D20 0.05190 0.00254 0.00000 0.02460 0.02479 0.07668 D21 0.02756 0.00105 0.00000 0.00671 0.00703 0.03458 D22 -3.07020 -0.00007 0.00000 0.01191 0.01278 -3.05743 D23 -0.21497 0.00312 0.00000 0.02249 0.02216 -0.19281 D24 3.13920 -0.00123 0.00000 0.00200 0.00218 3.14138 D25 2.90877 0.00355 0.00000 0.01814 0.01765 2.92642 D26 -0.02024 -0.00080 0.00000 -0.00235 -0.00233 -0.02257 D27 0.47141 -0.00873 0.00000 -0.05567 -0.05497 0.41643 D28 -2.39198 -0.01361 0.00000 -0.08492 -0.08374 -2.47573 D29 -2.87947 -0.00316 0.00000 -0.03163 -0.03182 -2.91129 D30 0.54032 -0.00804 0.00000 -0.06087 -0.06059 0.47973 D31 -0.44020 0.00224 0.00000 0.04072 0.04257 -0.39763 D32 1.70147 -0.00177 0.00000 0.02268 0.02328 1.72475 D33 -2.49499 -0.00807 0.00000 -0.01239 -0.01194 -2.50694 D34 2.42339 0.00732 0.00000 0.06936 0.07075 2.49414 D35 -1.71813 0.00331 0.00000 0.05132 0.05146 -1.66666 D36 0.36860 -0.00299 0.00000 0.01625 0.01624 0.38484 D37 0.22404 -0.01092 0.00000 -0.04257 -0.04212 0.18191 D38 -2.95933 -0.00986 0.00000 -0.04755 -0.04764 -3.00697 D39 -1.91438 -0.00463 0.00000 -0.02726 -0.02626 -1.94065 D40 1.18544 -0.00356 0.00000 -0.03224 -0.03178 1.15366 D41 2.26537 0.00210 0.00000 0.01165 0.01295 2.27832 D42 -0.91800 0.00316 0.00000 0.00667 0.00743 -0.91056 D43 -0.00987 -0.00799 0.00000 -0.01232 -0.01276 -0.02263 D44 3.13495 -0.00916 0.00000 -0.02404 -0.02448 3.11047 D45 2.09645 0.01031 0.00000 0.02940 0.02963 2.12608 D46 -1.04191 0.00914 0.00000 0.01767 0.01791 -1.02400 D47 -2.08371 0.00007 0.00000 0.00687 0.00707 -2.07664 D48 1.06112 -0.00110 0.00000 -0.00485 -0.00465 1.05647 Item Value Threshold Converged? Maximum Force 0.091898 0.000450 NO RMS Force 0.015610 0.000300 NO Maximum Displacement 0.254545 0.001800 NO RMS Displacement 0.058977 0.001200 NO Predicted change in Energy=-3.672065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019372 -0.023352 -0.016280 2 6 0 -0.001661 -0.026418 1.495676 3 7 0 1.247720 -0.004860 2.085386 4 6 0 1.391866 0.064284 3.492593 5 6 0 2.356956 0.909979 4.027020 6 6 0 2.550439 1.082257 5.371995 7 6 0 1.574084 0.551176 6.288744 8 6 0 0.694997 -0.628492 5.800570 9 6 0 0.611006 -0.684896 4.300361 10 1 0 -0.094175 -1.407794 3.887514 11 7 0 1.267760 -1.943460 6.328352 12 8 0 2.286235 -1.816835 6.988043 13 8 0 0.668734 -2.961135 6.058027 14 1 0 -0.316730 -0.503147 6.222122 15 1 0 1.304833 1.104609 7.183662 16 1 0 3.316533 1.753238 5.760487 17 1 0 2.987901 1.489413 3.347105 18 1 0 2.090425 0.146684 1.544204 19 8 0 -1.006058 -0.031418 2.172933 20 1 0 -1.054293 -0.038393 -0.379912 21 1 0 0.478725 0.878524 -0.406059 22 1 0 0.505025 -0.909993 -0.406561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512063 0.000000 3 N 2.454152 1.381728 0.000000 4 C 3.783050 2.436765 1.416260 0.000000 5 C 4.781874 3.584357 2.416047 1.390040 0.000000 6 C 6.071227 4.771605 3.698743 2.431195 1.369698 7 C 6.528592 5.078394 4.252518 2.844068 2.420129 8 C 5.891711 4.402265 3.807494 2.508450 2.876540 9 C 4.412301 2.945371 2.402908 1.350371 2.380480 10 H 4.142690 2.763629 2.648881 2.128684 3.376327 11 N 6.752620 5.351750 4.664904 3.476775 3.824211 12 O 7.589002 6.213386 5.328961 4.068990 4.025938 13 O 6.782423 5.465989 4.985646 4.032063 4.686215 14 H 6.263887 4.760865 4.450661 3.269802 3.736843 15 H 7.407090 5.944690 5.217912 3.835863 3.333052 16 H 6.903302 5.689130 4.569165 3.420563 2.153319 17 H 4.758625 3.829231 2.617827 2.144642 1.093673 18 H 2.629689 2.099796 1.012915 2.071472 2.611137 19 O 2.401305 1.211411 2.255634 2.738741 3.953952 20 H 1.097049 2.150816 3.373141 4.581543 5.653060 21 H 1.101548 2.160159 2.753001 4.086111 4.814658 22 H 1.101564 2.157762 2.753299 4.115714 5.137955 6 7 8 9 10 6 C 0.000000 7 C 1.440745 0.000000 8 C 2.559884 1.550073 0.000000 9 C 2.834189 2.531612 1.503617 0.000000 10 H 3.924031 3.519454 2.211309 1.091011 0.000000 11 N 3.422696 2.513686 1.528317 2.475491 2.845961 12 O 3.329587 2.569759 2.313934 3.363230 3.930261 13 O 4.512258 3.634449 2.346955 2.876454 2.775973 14 H 3.384801 2.165921 1.103181 2.141703 2.513625 15 H 2.198676 1.086123 2.299670 3.463691 4.374242 16 H 1.089973 2.181774 3.542131 3.923817 5.013291 17 H 2.111239 3.395940 3.970192 3.359457 4.264393 18 H 3.967228 4.789664 4.545852 3.236759 3.560896 19 O 4.911511 4.892489 4.050905 2.750978 2.380279 20 H 6.879999 7.192143 6.450317 5.009605 4.583449 21 H 6.141613 6.791712 6.390627 4.961065 4.897982 22 H 6.445500 6.935777 6.216414 4.713492 4.364163 11 12 13 14 15 11 N 0.000000 12 O 1.220049 0.000000 13 O 1.211433 2.188758 0.000000 14 H 2.143920 3.014604 2.653257 0.000000 15 H 3.166016 3.088083 4.266375 2.477681 0.000000 16 H 4.264448 3.913289 5.415227 4.301741 2.548153 17 H 4.861208 4.967902 5.703948 4.812131 4.207133 18 H 5.285220 5.790435 5.661656 5.300905 5.773930 19 O 5.108195 6.100180 5.146079 4.134445 5.633665 20 H 7.349967 8.283040 7.277246 6.659343 8.004973 21 H 7.344280 8.074949 7.520870 6.817224 7.637895 22 H 6.856301 7.659977 6.784164 6.691804 7.893655 16 17 18 19 20 16 H 0.000000 17 H 2.449901 0.000000 18 H 4.675618 2.420504 0.000000 19 O 5.894093 4.432078 3.164685 0.000000 20 H 7.747165 5.706503 3.691304 2.553310 0.000000 21 H 6.844309 4.555808 2.633760 3.111876 1.786495 22 H 7.282160 5.100179 2.726818 3.115935 1.786581 21 22 21 H 0.000000 22 H 1.788710 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.252458 -0.429972 -0.396033 2 6 0 -2.828834 -0.363246 0.109117 3 7 0 -1.957944 0.406351 -0.638175 4 6 0 -0.616600 0.601355 -0.227612 5 6 0 -0.061255 1.871345 -0.332162 6 6 0 1.210641 2.176372 0.074422 7 6 0 1.941079 1.211502 0.856236 8 6 0 1.528437 -0.277380 0.731013 9 6 0 0.112445 -0.430566 0.248973 10 1 0 -0.290073 -1.444536 0.261268 11 7 0 2.475043 -0.989133 -0.234957 12 8 0 3.327692 -0.266350 -0.723928 13 8 0 2.301693 -2.174694 -0.413747 14 1 0 1.633658 -0.749748 1.722378 15 1 0 2.583282 1.538105 1.668990 16 1 0 1.618029 3.182832 -0.021052 17 1 0 -0.669893 2.683073 -0.740547 18 1 0 -2.282963 1.000003 -1.391790 19 8 0 -2.451755 -0.927102 1.112807 20 1 0 -4.857386 -1.060318 0.267473 21 1 0 -4.697673 0.577057 -0.428989 22 1 0 -4.278448 -0.858284 -1.410586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5432291 0.4786387 0.4049614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.9028753091 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= 405 RedAO= T EigKep= 2.22D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999961 -0.000279 -0.001532 0.008650 Ang= -1.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.208261133 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0040 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 0.000696536 -0.000140873 -0.004509875 2 6 -0.006332354 0.003026268 -0.015513239 3 7 0.011430174 0.002355033 0.016626444 4 6 -0.011768975 -0.006612553 -0.028234421 5 6 0.021749779 0.003978467 -0.011774662 6 6 -0.032209525 -0.006506167 0.064216677 7 6 0.019684014 0.000745670 -0.047763441 8 6 -0.001051331 0.055317247 -0.006993780 9 6 -0.014639418 -0.019981038 0.008987027 10 1 0.008154750 -0.000275143 0.002282155 11 7 0.001457724 -0.014008670 0.006550641 12 8 -0.002855945 -0.005750287 -0.001231161 13 8 0.004694757 0.010360818 0.001872909 14 1 0.004951970 -0.005876319 -0.000753164 15 1 0.009823965 -0.011120784 0.007138899 16 1 -0.006402577 0.001466708 -0.004028209 17 1 -0.002719873 -0.003074509 0.002008821 18 1 -0.005493564 -0.000674763 -0.003770322 19 8 -0.001707005 -0.003436572 0.006639909 20 1 0.005728900 0.000237083 0.004530325 21 1 -0.001598167 -0.005005736 0.001711465 22 1 -0.001593836 0.004976121 0.002007001 ------------------------------------------------------------------- Cartesian Forces: Max 0.064216677 RMS 0.015138879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051667570 RMS 0.007825713 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.87D-02 DEPred=-3.67D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0782D+00 Trust test= 1.05D+00 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00277 0.00548 0.00655 Eigenvalues --- 0.01103 0.01471 0.01497 0.01555 0.01653 Eigenvalues --- 0.01824 0.01977 0.02416 0.02740 0.02854 Eigenvalues --- 0.05101 0.06201 0.06345 0.07233 0.07277 Eigenvalues --- 0.14774 0.15403 0.15870 0.15913 0.15976 Eigenvalues --- 0.15999 0.16000 0.16028 0.16085 0.19144 Eigenvalues --- 0.20772 0.21740 0.22071 0.23594 0.24818 Eigenvalues --- 0.24998 0.25000 0.25000 0.25424 0.26898 Eigenvalues --- 0.30422 0.30711 0.30846 0.32014 0.32188 Eigenvalues --- 0.32197 0.32374 0.33270 0.33367 0.33490 Eigenvalues --- 0.34670 0.43087 0.44558 0.49210 0.53014 Eigenvalues --- 0.53625 0.59515 0.93970 0.96150 1.00856 RFO step: Lambda=-1.41852334D-02 EMin= 2.30018082D-03 Quartic linear search produced a step of 0.89008. Iteration 1 RMS(Cart)= 0.08354329 RMS(Int)= 0.02370735 Iteration 2 RMS(Cart)= 0.01894633 RMS(Int)= 0.00207658 Iteration 3 RMS(Cart)= 0.00079686 RMS(Int)= 0.00186918 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00186918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85738 -0.00378 -0.00740 -0.01026 -0.01766 2.83973 R2 2.07312 -0.00691 -0.02853 0.00512 -0.02341 2.04971 R3 2.08162 -0.00543 -0.02066 0.00143 -0.01923 2.06240 R4 2.08165 -0.00548 -0.02065 0.00116 -0.01950 2.06216 R5 2.61109 0.00654 0.00526 0.01621 0.02147 2.63256 R6 2.28924 0.00514 0.00578 0.00181 0.00759 2.29683 R7 2.67634 -0.00785 -0.00096 -0.03091 -0.03187 2.64448 R8 1.91413 -0.00266 -0.00996 0.00344 -0.00651 1.90762 R9 2.62680 0.02126 0.07871 -0.03341 0.04500 2.67180 R10 2.55183 0.00874 0.00828 0.01771 0.02662 2.57845 R11 2.58835 0.02353 0.04814 0.01375 0.06091 2.64926 R12 2.06674 -0.00445 -0.01721 0.00215 -0.01506 2.05168 R13 2.72261 -0.05167 -0.17103 -0.05671 -0.22872 2.49389 R14 2.05975 -0.00503 -0.02164 0.00571 -0.01594 2.04382 R15 2.92921 -0.02215 -0.07674 -0.04682 -0.12306 2.80615 R16 2.05247 -0.00222 -0.00876 0.00167 -0.00709 2.04539 R17 2.84142 -0.00373 -0.01255 -0.01060 -0.02215 2.81927 R18 2.88810 0.01181 0.02052 0.03596 0.05648 2.94458 R19 2.08471 -0.00550 -0.02122 0.00175 -0.01947 2.06524 R20 2.06171 -0.00595 -0.01974 -0.00191 -0.02166 2.04005 R21 2.30556 -0.00365 0.00185 -0.00919 -0.00734 2.29821 R22 2.28928 -0.01144 -0.01969 0.00332 -0.01637 2.27291 A1 1.92033 -0.00332 -0.01818 -0.00120 -0.01938 1.90096 A2 1.92856 0.00076 0.00581 -0.00294 0.00288 1.93144 A3 1.92523 0.00030 0.00504 -0.00638 -0.00135 1.92388 A4 1.89706 0.00140 0.00603 0.00461 0.01066 1.90772 A5 1.89718 0.00170 0.00746 0.00513 0.01259 1.90977 A6 1.89480 -0.00076 -0.00597 0.00111 -0.00487 1.88993 A7 2.02341 -0.00019 0.00264 -0.00533 -0.00279 2.02063 A8 2.15235 0.00527 0.02931 -0.00989 0.01932 2.17167 A9 2.10733 -0.00506 -0.03155 0.01520 -0.01644 2.09089 A10 2.11397 -0.00249 -0.00973 -0.00328 -0.01301 2.10096 A11 2.12537 -0.00415 -0.02187 -0.00693 -0.02880 2.09657 A12 2.02516 0.00666 0.03230 0.00946 0.04177 2.06692 A13 2.07416 0.00764 0.04198 -0.02156 0.02095 2.09511 A14 2.10414 0.00402 -0.00111 0.02166 0.02107 2.12521 A15 2.10485 -0.01165 -0.04075 0.00005 -0.04225 2.06260 A16 2.15571 -0.00294 0.01213 -0.01261 -0.00355 2.15216 A17 2.07585 0.00046 -0.00426 -0.00787 -0.01078 2.06507 A18 2.05142 0.00247 -0.00794 0.01993 0.01323 2.06464 A19 2.07456 0.00206 0.00008 0.02555 0.02110 2.09566 A20 2.12551 -0.00208 0.01567 -0.05152 -0.03440 2.09111 A21 2.06739 0.00051 -0.01237 0.03024 0.01955 2.08693 A22 2.05382 0.00968 0.02789 0.02478 0.04685 2.10067 A23 2.09955 -0.00245 -0.01239 0.02169 0.00474 2.10429 A24 2.10214 -0.00622 -0.00904 -0.01314 -0.02650 2.07564 A25 1.95460 0.01300 0.06128 0.01105 0.07030 2.02490 A26 1.91081 -0.00384 -0.02696 0.02177 -0.00063 1.91019 A27 1.88946 0.00041 0.00643 0.03140 0.03199 1.92145 A28 1.91050 -0.00785 -0.03196 -0.03371 -0.06743 1.84308 A29 1.91165 -0.00003 0.00761 0.02326 0.02534 1.93699 A30 1.88546 -0.00207 -0.01632 -0.05561 -0.07198 1.81348 A31 2.14565 -0.00725 -0.03965 -0.00235 -0.04192 2.10373 A32 2.11181 0.00367 0.01687 0.00615 0.02264 2.13445 A33 2.02474 0.00357 0.02257 -0.00443 0.01813 2.04287 A34 1.99355 0.00941 0.05890 -0.02816 0.02984 2.02339 A35 2.04926 -0.00630 -0.02142 -0.00931 -0.03164 2.01762 A36 2.24033 -0.00311 -0.03750 0.03819 -0.00022 2.24012 D1 -3.13859 -0.00064 -0.00834 0.00050 -0.00805 3.13655 D2 -0.01173 0.00071 0.00931 -0.00080 0.00874 -0.00299 D3 -1.04365 -0.00055 -0.00878 0.00358 -0.00543 -1.04908 D4 2.08321 0.00080 0.00887 0.00228 0.01136 2.09457 D5 1.05163 -0.00082 -0.00926 -0.00106 -0.01053 1.04110 D6 -2.10469 0.00053 0.00839 -0.00236 0.00626 -2.09843 D7 3.08412 -0.00049 -0.00228 -0.02170 -0.02433 3.05978 D8 0.15728 -0.00139 -0.01020 -0.01858 -0.02913 0.12815 D9 -0.04316 -0.00189 -0.02074 -0.02022 -0.04061 -0.08376 D10 -2.96999 -0.00280 -0.02866 -0.01709 -0.04540 -3.01540 D11 -2.39819 -0.00113 -0.01566 -0.01660 -0.03246 -2.43065 D12 0.75075 -0.00264 -0.02528 -0.03957 -0.06466 0.68609 D13 0.54038 -0.00147 -0.01430 -0.02139 -0.03589 0.50449 D14 -2.59386 -0.00299 -0.02393 -0.04435 -0.06809 -2.66195 D15 3.10513 -0.00095 -0.00660 -0.02283 -0.02930 3.07583 D16 -0.01381 -0.00035 -0.00250 0.00646 0.00404 -0.00976 D17 -0.04382 0.00063 0.00348 0.00024 0.00202 -0.04180 D18 3.12043 0.00123 0.00758 0.02953 0.03537 -3.12739 D19 -3.11449 0.00221 0.01695 0.02601 0.04239 -3.07210 D20 0.07668 0.00230 0.02206 0.04189 0.06515 0.14183 D21 0.03458 0.00059 0.00626 0.00273 0.01050 0.04509 D22 -3.05743 0.00068 0.01137 0.01861 0.03326 -3.02417 D23 -0.19281 0.00298 0.01973 0.06322 0.08106 -0.11175 D24 3.14138 -0.00009 0.00194 0.03371 0.03658 -3.10522 D25 2.92642 0.00236 0.01571 0.03398 0.04743 2.97385 D26 -0.02257 -0.00070 -0.00207 0.00448 0.00295 -0.01962 D27 0.41643 -0.00625 -0.04893 -0.12011 -0.16660 0.24983 D28 -2.47573 -0.00984 -0.07454 -0.26561 -0.33805 -2.81378 D29 -2.91129 -0.00358 -0.02832 -0.10072 -0.12824 -3.03953 D30 0.47973 -0.00717 -0.05393 -0.24622 -0.29968 0.18005 D31 -0.39763 0.00427 0.03789 0.11787 0.16148 -0.23615 D32 1.72475 0.00030 0.02072 0.09757 0.12164 1.84639 D33 -2.50694 -0.00408 -0.01063 0.06100 0.05299 -2.45395 D34 2.49414 0.00843 0.06297 0.26881 0.33458 2.82872 D35 -1.66666 0.00446 0.04581 0.24851 0.29474 -1.37193 D36 0.38484 0.00007 0.01445 0.21194 0.22609 0.61093 D37 0.18191 -0.00619 -0.03749 -0.06246 -0.09803 0.08388 D38 -3.00697 -0.00625 -0.04240 -0.07733 -0.11939 -3.12636 D39 -1.94065 -0.00452 -0.02338 -0.07404 -0.09420 -2.03484 D40 1.15366 -0.00458 -0.02829 -0.08891 -0.11556 1.03810 D41 2.27832 0.00267 0.01152 -0.00025 0.01560 2.29392 D42 -0.91056 0.00261 0.00662 -0.01512 -0.00576 -0.91633 D43 -0.02263 -0.00380 -0.01136 -0.05277 -0.06459 -0.08723 D44 3.11047 -0.00380 -0.02179 0.02927 0.00697 3.11744 D45 2.12608 0.00476 0.02637 -0.04681 -0.02187 2.10422 D46 -1.02400 0.00475 0.01594 0.03522 0.04970 -0.97430 D47 -2.07664 -0.00098 0.00629 -0.07066 -0.06242 -2.13905 D48 1.05647 -0.00098 -0.00414 0.01137 0.00915 1.06561 Item Value Threshold Converged? Maximum Force 0.051668 0.000450 NO RMS Force 0.007826 0.000300 NO Maximum Displacement 0.429518 0.001800 NO RMS Displacement 0.096219 0.001200 NO Predicted change in Energy=-2.798707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018429 -0.043361 -0.017669 2 6 0 0.009234 -0.087587 1.484145 3 7 0 1.270726 -0.005260 2.069432 4 6 0 1.402192 0.061198 3.461053 5 6 0 2.355133 0.929633 4.041318 6 6 0 2.492634 1.107575 5.425093 7 6 0 1.630853 0.547266 6.252752 8 6 0 0.713137 -0.517176 5.773330 9 6 0 0.610044 -0.674678 4.293359 10 1 0 -0.063621 -1.434176 3.926254 11 7 0 1.195937 -1.898421 6.309119 12 8 0 2.247822 -1.893937 6.919505 13 8 0 0.512860 -2.840952 6.006304 14 1 0 -0.274887 -0.391724 6.223271 15 1 0 1.532125 0.904717 7.269614 16 1 0 3.218631 1.812383 5.807067 17 1 0 2.977453 1.526237 3.381371 18 1 0 2.081577 0.188874 1.500347 19 8 0 -0.977157 -0.189902 2.186875 20 1 0 -1.047150 -0.120088 -0.352835 21 1 0 0.411488 0.890707 -0.383434 22 1 0 0.560349 -0.871358 -0.430290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502720 0.000000 3 N 2.453439 1.393090 0.000000 4 C 3.759070 2.422939 1.399397 0.000000 5 C 4.801655 3.616229 2.436862 1.413854 0.000000 6 C 6.103585 4.809029 3.740578 2.478189 1.401929 7 C 6.510541 5.076642 4.234990 2.842908 2.358226 8 C 5.856225 4.367739 3.780454 2.481117 2.790927 9 C 4.402103 2.932121 2.414638 1.364458 2.383836 10 H 4.182217 2.789714 2.696307 2.145032 3.383963 11 N 6.704043 5.288456 4.643771 3.463254 3.805857 12 O 7.528939 6.149579 5.295756 4.061839 4.033364 13 O 6.663110 5.318325 4.910649 3.961273 4.633837 14 H 6.255915 4.757368 4.448895 3.263063 3.663866 15 H 7.510497 6.064282 5.285668 3.903017 3.331646 16 H 6.917362 5.709445 4.589997 3.445269 2.154703 17 H 4.795041 3.874818 2.641890 2.152704 1.085702 18 H 2.601601 2.090765 1.009467 2.078999 2.660844 19 O 2.408453 1.215428 2.258510 2.710698 3.974478 20 H 1.084661 2.119315 3.354566 4.536285 5.655618 21 H 1.091373 2.146326 2.749108 4.055818 4.832981 22 H 1.091247 2.140814 2.739227 4.089121 5.143937 6 7 8 9 10 6 C 0.000000 7 C 1.319709 0.000000 8 C 2.434686 1.484952 0.000000 9 C 2.828673 2.524760 1.491894 0.000000 10 H 3.904031 3.494273 2.203619 1.079550 0.000000 11 N 3.391008 2.484696 1.558205 2.429837 2.734970 12 O 3.361886 2.604742 2.358908 3.326493 3.809685 13 O 4.455129 3.576403 2.343997 2.763398 2.576423 14 H 3.247177 2.124715 1.092876 2.141898 2.531330 15 H 2.089494 1.082371 2.220672 3.493252 4.381197 16 H 1.081540 2.078508 3.421328 3.909157 4.985056 17 H 2.141759 3.319119 3.876098 3.358627 4.278911 18 H 4.051742 4.787165 4.541974 3.272927 3.622318 19 O 4.920260 4.886357 3.978300 2.681696 2.325555 20 H 6.886340 7.158969 6.386407 4.963968 4.583094 21 H 6.173912 6.756017 6.322885 4.935813 4.919778 22 H 6.475755 6.915310 6.215601 4.728003 4.436843 11 12 13 14 15 11 N 0.000000 12 O 1.216163 0.000000 13 O 1.202770 2.177353 0.000000 14 H 2.107328 3.017524 2.581925 0.000000 15 H 2.982139 2.909856 4.082265 2.457821 0.000000 16 H 4.255985 3.989586 5.386503 4.151624 2.409814 17 H 4.844976 4.974772 5.660109 4.725748 4.194485 18 H 5.316526 5.808013 5.651934 5.309994 5.839416 19 O 4.963293 5.975117 4.882239 4.102001 5.773121 20 H 7.250899 8.178650 7.090513 6.626866 8.112004 21 H 7.292795 8.028654 7.400291 6.764931 7.734673 22 H 6.846785 7.610041 6.731366 6.722912 7.961615 16 17 18 19 20 16 H 0.000000 17 H 2.454394 0.000000 18 H 4.740940 2.475760 0.000000 19 O 5.892332 4.473354 3.157633 0.000000 20 H 7.737940 5.731676 3.649475 2.541633 0.000000 21 H 6.859435 4.600199 2.613503 3.114890 1.774899 22 H 7.292019 5.110734 2.676860 3.110925 1.776080 21 22 21 H 0.000000 22 H 1.768962 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.245110 -0.379690 -0.350549 2 6 0 -2.811180 -0.364687 0.098656 3 7 0 -1.957107 0.461099 -0.628900 4 6 0 -0.624431 0.624193 -0.234331 5 6 0 -0.020074 1.901022 -0.293010 6 6 0 1.283051 2.157367 0.155943 7 6 0 1.965245 1.214962 0.778931 8 6 0 1.506604 -0.196722 0.735581 9 6 0 0.117045 -0.418439 0.239882 10 1 0 -0.238599 -1.437425 0.215143 11 7 0 2.427754 -1.012300 -0.220619 12 8 0 3.269024 -0.372651 -0.822421 13 8 0 2.169277 -2.182917 -0.318085 14 1 0 1.654725 -0.669659 1.709629 15 1 0 2.824171 1.467913 1.387035 16 1 0 1.677580 3.163560 0.115297 17 1 0 -0.612249 2.734892 -0.657343 18 1 0 -2.330366 1.084133 -1.329992 19 8 0 -2.375677 -1.014477 1.028912 20 1 0 -4.805403 -1.057588 0.284287 21 1 0 -4.679939 0.619117 -0.284207 22 1 0 -4.312349 -0.714218 -1.387077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5426806 0.4916559 0.4107664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2018901126 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 -0.002385 -0.003496 0.006343 Ang= -0.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.230054491 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0035 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 0.000031057 0.000314888 0.001077009 2 6 -0.004538826 -0.000447417 -0.001920764 3 7 0.001812921 -0.000086832 0.007159790 4 6 0.007094483 0.009165633 -0.006853640 5 6 -0.000161110 -0.005766804 -0.011280903 6 6 0.022236136 0.023148003 -0.014215652 7 6 -0.026880065 -0.016786595 0.023185765 8 6 -0.003605237 0.019045518 -0.007416069 9 6 -0.004810507 -0.004608463 0.009091931 10 1 0.002275800 -0.002613920 -0.000105331 11 7 0.013359382 -0.012344258 0.002137227 12 8 -0.007240881 -0.000925624 -0.000137207 13 8 -0.004139541 -0.001264078 0.003115119 14 1 -0.002777722 -0.001143131 -0.000706366 15 1 0.003740326 -0.007119240 0.003487647 16 1 0.000519118 0.002895974 -0.002766708 17 1 0.001483388 -0.001332825 -0.000359724 18 1 -0.000844092 0.000605302 -0.001622474 19 8 0.002419126 -0.000700361 -0.000610323 20 1 -0.001208034 -0.000080383 -0.000372826 21 1 0.000537216 0.000696183 -0.000444221 22 1 0.000697064 -0.000651571 -0.000442278 ------------------------------------------------------------------- Cartesian Forces: Max 0.026880065 RMS 0.008075656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040948853 RMS 0.004897445 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.18D-02 DEPred=-2.80D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-01 DXNew= 8.4853D-01 2.5998D+00 Trust test= 7.79D-01 RLast= 8.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00235 0.00313 0.00482 0.00548 Eigenvalues --- 0.01088 0.01405 0.01466 0.01558 0.01575 Eigenvalues --- 0.01815 0.01977 0.02398 0.02733 0.02858 Eigenvalues --- 0.04505 0.06041 0.06924 0.07255 0.07390 Eigenvalues --- 0.14764 0.15855 0.15914 0.15941 0.15986 Eigenvalues --- 0.16000 0.16001 0.16058 0.16491 0.19144 Eigenvalues --- 0.21629 0.21983 0.22083 0.23561 0.24899 Eigenvalues --- 0.24995 0.25000 0.25001 0.26561 0.28433 Eigenvalues --- 0.30468 0.30712 0.31990 0.32187 0.32197 Eigenvalues --- 0.32246 0.33260 0.33356 0.33401 0.34658 Eigenvalues --- 0.38959 0.43224 0.44579 0.48942 0.51866 Eigenvalues --- 0.53702 0.60968 0.93912 0.96377 1.00905 RFO step: Lambda=-1.42239198D-02 EMin= 2.28659785D-03 Quartic linear search produced a step of -0.00560. Iteration 1 RMS(Cart)= 0.09738182 RMS(Int)= 0.00771527 Iteration 2 RMS(Cart)= 0.00858746 RMS(Int)= 0.00240343 Iteration 3 RMS(Cart)= 0.00008152 RMS(Int)= 0.00240197 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00240197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83973 0.00019 0.00010 -0.00078 -0.00068 2.83905 R2 2.04971 0.00127 0.00013 -0.00012 0.00001 2.04973 R3 2.06240 0.00096 0.00011 -0.00006 0.00004 2.06244 R4 2.06216 0.00103 0.00011 0.00011 0.00022 2.06238 R5 2.63256 0.00306 -0.00012 0.00624 0.00612 2.63867 R6 2.29683 -0.00226 -0.00004 -0.00124 -0.00129 2.29554 R7 2.64448 -0.00269 0.00018 -0.00633 -0.00615 2.63833 R8 1.90762 0.00035 0.00004 -0.00034 -0.00030 1.90731 R9 2.67180 -0.00292 -0.00025 0.00304 0.00336 2.67516 R10 2.57845 0.01104 -0.00015 0.01665 0.01693 2.59538 R11 2.64926 0.00894 -0.00034 0.01964 0.01947 2.66874 R12 2.05168 0.00034 0.00008 -0.00119 -0.00110 2.05058 R13 2.49389 0.04095 0.00128 0.09477 0.09567 2.58956 R14 2.04382 0.00126 0.00009 0.00065 0.00073 2.04455 R15 2.80615 -0.00062 0.00069 -0.01417 -0.01410 2.79206 R16 2.04539 0.00058 0.00004 0.00038 0.00042 2.04581 R17 2.81927 -0.00205 0.00012 -0.00935 -0.00939 2.80988 R18 2.94458 0.01526 -0.00032 0.04392 0.04360 2.98819 R19 2.06524 0.00209 0.00011 0.00275 0.00286 2.06810 R20 2.04005 0.00045 0.00012 -0.00135 -0.00123 2.03883 R21 2.29821 -0.00634 0.00004 -0.00565 -0.00561 2.29260 R22 2.27291 0.00256 0.00009 0.00047 0.00056 2.27347 A1 1.90096 -0.00001 0.00011 -0.00264 -0.00253 1.89843 A2 1.93144 0.00015 -0.00002 0.00138 0.00136 1.93280 A3 1.92388 0.00002 0.00001 0.00053 0.00054 1.92442 A4 1.90772 0.00001 -0.00006 0.00148 0.00142 1.90915 A5 1.90977 0.00005 -0.00007 0.00189 0.00182 1.91158 A6 1.88993 -0.00023 0.00003 -0.00258 -0.00255 1.88738 A7 2.02063 0.00050 0.00002 0.00174 0.00171 2.02233 A8 2.17167 0.00077 -0.00011 0.00596 0.00580 2.17747 A9 2.09089 -0.00127 0.00009 -0.00774 -0.00769 2.08319 A10 2.10096 0.00062 0.00007 0.00091 0.00098 2.10194 A11 2.09657 -0.00177 0.00016 -0.01190 -0.01174 2.08483 A12 2.06692 0.00117 -0.00023 0.01169 0.01146 2.07838 A13 2.09511 0.00017 -0.00012 0.00516 0.00513 2.10024 A14 2.12521 -0.00345 -0.00012 -0.01058 -0.01056 2.11466 A15 2.06260 0.00328 0.00024 0.00520 0.00515 2.06775 A16 2.15216 -0.00156 0.00002 0.00086 0.00022 2.15239 A17 2.06507 0.00056 0.00006 -0.00185 -0.00146 2.06361 A18 2.06464 0.00102 -0.00007 0.00098 0.00122 2.06586 A19 2.09566 -0.00386 -0.00012 -0.00379 -0.00609 2.08957 A20 2.09111 -0.00115 0.00019 -0.00901 -0.00854 2.08257 A21 2.08693 0.00521 -0.00011 0.02053 0.02076 2.10770 A22 2.10067 -0.00283 -0.00026 -0.00050 -0.00417 2.09650 A23 2.10429 0.00396 -0.00003 0.01603 0.01639 2.12068 A24 2.07564 -0.00110 0.00015 -0.01018 -0.00964 2.06600 A25 2.02490 0.00054 -0.00039 0.01981 0.01784 2.04273 A26 1.91019 0.00269 0.00000 0.00625 0.00629 1.91647 A27 1.92145 0.00048 -0.00018 0.01516 0.01563 1.93708 A28 1.84308 -0.00184 0.00038 -0.01529 -0.01426 1.82882 A29 1.93699 0.00041 -0.00014 0.00533 0.00481 1.94180 A30 1.81348 -0.00267 0.00040 -0.03949 -0.03939 1.77409 A31 2.10373 0.00497 0.00023 0.00938 0.00852 2.11225 A32 2.13445 -0.00260 -0.00013 -0.00581 -0.00533 2.12912 A33 2.04287 -0.00238 -0.00010 -0.00430 -0.00397 2.03890 A34 2.02339 0.00250 -0.00017 0.02060 0.00681 2.03020 A35 2.01762 -0.00132 0.00018 -0.00159 -0.01505 2.00257 A36 2.24012 -0.00082 0.00000 -0.00044 -0.01451 2.22561 D1 3.13655 -0.00013 0.00005 -0.00931 -0.00930 3.12725 D2 -0.00299 0.00012 -0.00005 0.00974 0.00972 0.00673 D3 -1.04908 -0.00002 0.00003 -0.00832 -0.00831 -1.05739 D4 2.09457 0.00022 -0.00006 0.01074 0.01070 2.10527 D5 1.04110 -0.00020 0.00006 -0.01030 -0.01027 1.03083 D6 -2.09843 0.00004 -0.00004 0.00875 0.00874 -2.08969 D7 3.05978 -0.00036 0.00014 -0.01115 -0.01108 3.04871 D8 0.12815 -0.00061 0.00016 -0.01642 -0.01629 0.11186 D9 -0.08376 -0.00059 0.00023 -0.02924 -0.02898 -0.11274 D10 -3.01540 -0.00084 0.00025 -0.03451 -0.03420 -3.04959 D11 -2.43065 -0.00119 0.00018 -0.04297 -0.04263 -2.47328 D12 0.68609 -0.00113 0.00036 -0.05377 -0.05359 0.63250 D13 0.50449 -0.00129 0.00020 -0.04056 -0.04017 0.46432 D14 -2.66195 -0.00123 0.00038 -0.05136 -0.05114 -2.71308 D15 3.07583 0.00002 0.00016 -0.00567 -0.00634 3.06949 D16 -0.00976 -0.00043 -0.00002 -0.00551 -0.00587 -0.01563 D17 -0.04180 0.00006 -0.00001 0.00497 0.00456 -0.03724 D18 -3.12739 -0.00039 -0.00020 0.00513 0.00503 -3.12236 D19 -3.07210 0.00073 -0.00024 0.01861 0.01759 -3.05452 D20 0.14183 0.00104 -0.00036 0.03096 0.02987 0.17170 D21 0.04509 0.00075 -0.00006 0.00801 0.00683 0.05191 D22 -3.02417 0.00106 -0.00019 0.02036 0.01911 -3.00506 D23 -0.11175 0.00195 -0.00045 0.06818 0.06785 -0.04390 D24 -3.10522 -0.00009 -0.00020 0.00639 0.00678 -3.09844 D25 2.97385 0.00238 -0.00027 0.06794 0.06730 3.04115 D26 -0.01962 0.00035 -0.00002 0.00614 0.00623 -0.01339 D27 0.24983 -0.00313 0.00093 -0.14542 -0.14414 0.10569 D28 -2.81378 -0.00349 0.00189 -0.22560 -0.22440 -3.03817 D29 -3.03953 -0.00164 0.00072 -0.08628 -0.08470 -3.12423 D30 0.18005 -0.00201 0.00168 -0.16645 -0.16496 0.01509 D31 -0.23615 0.00299 -0.00090 0.14863 0.14764 -0.08851 D32 1.84639 0.00300 -0.00068 0.14689 0.14606 1.99244 D33 -2.45395 0.00155 -0.00030 0.11138 0.11084 -2.34311 D34 2.82872 0.00358 -0.00187 0.22866 0.22656 3.05528 D35 -1.37193 0.00359 -0.00165 0.22692 0.22497 -1.14695 D36 0.61093 0.00213 -0.00127 0.19141 0.18976 0.80068 D37 0.08388 -0.00066 0.00055 -0.07563 -0.07597 0.00792 D38 -3.12636 -0.00099 0.00067 -0.08745 -0.08773 3.06909 D39 -2.03484 -0.00307 0.00053 -0.08464 -0.08445 -2.11929 D40 1.03810 -0.00339 0.00065 -0.09646 -0.09621 0.94189 D41 2.29392 0.00083 -0.00009 -0.03306 -0.03364 2.26028 D42 -0.91633 0.00050 0.00003 -0.04488 -0.04540 -0.96173 D43 -0.08723 0.00208 0.00036 0.11373 0.11377 0.02654 D44 3.11744 -0.00345 -0.00004 -0.17025 -0.16852 2.94892 D45 2.10422 0.00317 0.00012 0.13187 0.13011 2.23433 D46 -0.97430 -0.00235 -0.00028 -0.15211 -0.15218 -1.12648 D47 -2.13905 0.00169 0.00035 0.11411 0.11353 -2.02553 D48 1.06561 -0.00384 -0.00005 -0.16987 -0.16876 0.89685 Item Value Threshold Converged? Maximum Force 0.040949 0.000450 NO RMS Force 0.004897 0.000300 NO Maximum Displacement 0.391353 0.001800 NO RMS Displacement 0.098824 0.001200 NO Predicted change in Energy=-1.061265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031728 -0.064115 -0.017855 2 6 0 0.024269 -0.128757 1.482067 3 7 0 1.287838 0.038223 2.052364 4 6 0 1.434433 0.106183 3.439126 5 6 0 2.369956 0.998175 4.016326 6 6 0 2.510996 1.179860 5.409704 7 6 0 1.681065 0.509519 6.269752 8 6 0 0.733890 -0.498883 5.751130 9 6 0 0.652374 -0.653307 4.274493 10 1 0 0.011597 -1.437159 3.901657 11 7 0 1.132249 -1.932866 6.285404 12 8 0 2.090226 -1.983236 7.028090 13 8 0 0.308982 -2.788645 6.092424 14 1 0 -0.259184 -0.366965 6.191687 15 1 0 1.699638 0.697622 7.335717 16 1 0 3.219663 1.908750 5.779951 17 1 0 2.973073 1.609569 3.353052 18 1 0 2.069085 0.286831 1.463682 19 8 0 -0.932138 -0.332739 2.202684 20 1 0 -1.056675 -0.221540 -0.335988 21 1 0 0.313625 0.907267 -0.376033 22 1 0 0.607719 -0.833815 -0.453452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502359 0.000000 3 N 2.457140 1.396327 0.000000 4 C 3.758902 2.423600 1.396143 0.000000 5 C 4.813643 3.632450 2.439187 1.415632 0.000000 6 C 6.121382 4.829350 3.751158 2.488966 1.412234 7 C 6.541920 5.106299 4.261819 2.869835 2.406508 8 C 5.835784 4.343437 3.778387 2.490427 2.815571 9 C 4.386273 2.909864 2.412444 1.373419 2.396691 10 H 4.153276 2.750725 2.688016 2.149489 3.392029 11 N 6.676687 5.249235 4.672047 3.514304 3.907894 12 O 7.604673 6.202067 5.430283 4.204331 4.247091 13 O 6.698855 5.330240 5.027069 4.084931 4.785165 14 H 6.221083 4.724152 4.437505 3.266313 3.675348 15 H 7.592950 6.144508 5.340244 3.950134 3.399709 16 H 6.933851 5.730077 4.596272 3.451921 2.159056 17 H 4.815918 3.901001 2.645928 2.152903 1.085120 18 H 2.594519 2.086701 1.009306 2.082737 2.666931 19 O 2.411159 1.214747 2.255771 2.705938 3.995555 20 H 1.084669 2.117161 3.356850 4.534810 5.672049 21 H 1.091396 2.147001 2.757071 4.056277 4.850730 22 H 1.091364 2.140971 2.739001 4.088913 5.142041 6 7 8 9 10 6 C 0.000000 7 C 1.370337 0.000000 8 C 2.468371 1.477492 0.000000 9 C 2.846696 2.528127 1.486925 0.000000 10 H 3.920459 3.490638 2.196046 1.078901 0.000000 11 N 3.515232 2.503336 1.581280 2.431320 2.680268 12 O 3.577904 2.637484 2.381928 3.379116 3.793874 13 O 4.589554 3.576583 2.353729 2.825325 2.591219 14 H 3.267731 2.130466 1.094390 2.142093 2.542219 15 H 2.144850 1.082594 2.207988 3.506118 4.381728 16 H 1.081929 2.136594 3.460721 3.927023 5.001478 17 H 2.151274 3.374393 3.900036 3.369763 4.284141 18 H 4.069874 4.826847 4.558760 3.285054 3.626171 19 O 4.942481 4.907063 3.923611 2.627896 2.235372 20 H 6.906893 7.187869 6.351066 4.935970 4.536140 21 H 6.194958 6.796657 6.300477 4.917066 4.887350 22 H 6.484902 6.939602 6.214896 4.731600 4.436931 11 12 13 14 15 11 N 0.000000 12 O 1.213194 0.000000 13 O 1.203066 2.167253 0.000000 14 H 2.096882 2.971806 2.489418 0.000000 15 H 2.888694 2.726572 3.953955 2.505820 0.000000 16 H 4.401226 4.240405 5.534910 4.177413 2.489521 17 H 4.953399 5.214745 5.826305 4.734133 4.279592 18 H 5.390150 6.009682 5.829388 5.310585 5.897969 19 O 4.846721 5.928184 4.764655 4.045515 5.859686 20 H 7.180728 8.199768 7.055461 6.577817 8.203486 21 H 7.287747 8.144468 7.449881 6.714666 7.838117 22 H 6.848009 7.713136 6.838062 6.717689 8.013036 16 17 18 19 20 16 H 0.000000 17 H 2.457672 0.000000 18 H 4.752328 2.477206 0.000000 19 O 5.921027 4.510719 3.152353 0.000000 20 H 7.760793 5.762017 3.642475 2.544156 0.000000 21 H 6.880709 4.633786 2.617467 3.120789 1.775819 22 H 7.293780 5.104361 2.658353 3.110835 1.777325 21 22 21 H 0.000000 22 H 1.767442 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.248356 -0.447900 -0.300153 2 6 0 -2.798137 -0.418931 0.091137 3 7 0 -2.001335 0.502833 -0.590907 4 6 0 -0.666108 0.688588 -0.227753 5 6 0 -0.094280 1.983488 -0.243870 6 6 0 1.221498 2.255997 0.190724 7 6 0 1.990310 1.244891 0.704941 8 6 0 1.496408 -0.147408 0.681568 9 6 0 0.109490 -0.364522 0.191395 10 1 0 -0.223650 -1.387504 0.110443 11 7 0 2.403573 -1.021751 -0.273954 12 8 0 3.340195 -0.453389 -0.795052 13 8 0 2.214476 -2.207652 -0.201502 14 1 0 1.657041 -0.636538 1.647300 15 1 0 2.965747 1.437614 1.133183 16 1 0 1.579657 3.276921 0.187972 17 1 0 -0.716009 2.815367 -0.558376 18 1 0 -2.433200 1.158931 -1.224726 19 8 0 -2.291068 -1.142752 0.924549 20 1 0 -4.752864 -1.208555 0.285834 21 1 0 -4.717401 0.520490 -0.117498 22 1 0 -4.348762 -0.679172 -1.361994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4921915 0.4936112 0.4021592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.3259055937 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= 405 RedAO= T EigKep= 1.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002009 -0.001718 -0.005887 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.234031267 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0038 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 -0.000114745 0.000893584 0.001391049 2 6 -0.001569795 -0.003320961 0.000244268 3 7 0.001289559 -0.000245364 0.003961324 4 6 0.005074197 0.008157881 -0.002203093 5 6 -0.006314572 -0.002911032 -0.001719922 6 6 -0.010420716 -0.004092790 0.006811499 7 6 0.007674510 0.004375107 -0.007520804 8 6 0.009058438 0.009283413 -0.015888734 9 6 -0.001838401 -0.001502061 0.007538897 10 1 0.001191319 -0.001473427 0.000116608 11 7 -0.011641297 -0.005952971 0.036663909 12 8 0.004219426 0.000217696 -0.011824086 13 8 0.002233374 -0.003936466 -0.012493883 14 1 -0.001390745 0.000269779 -0.000106322 15 1 0.001003397 -0.000762013 -0.000205580 16 1 0.000332981 -0.000209673 -0.000024284 17 1 0.002132970 -0.001346921 -0.000128011 18 1 -0.000010977 0.001078328 -0.000524197 19 8 -0.000607007 0.001567059 -0.002808904 20 1 -0.001127521 -0.000192614 -0.000625683 21 1 0.000284487 0.000845989 -0.000368766 22 1 0.000541119 -0.000742544 -0.000285286 ------------------------------------------------------------------- Cartesian Forces: Max 0.036663909 RMS 0.006571992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012264136 RMS 0.003011065 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.98D-03 DEPred=-1.06D-02 R= 3.75D-01 Trust test= 3.75D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00285 0.00353 0.00548 0.01064 Eigenvalues --- 0.01242 0.01399 0.01514 0.01541 0.01802 Eigenvalues --- 0.01893 0.02267 0.02398 0.02818 0.02859 Eigenvalues --- 0.04427 0.05579 0.07112 0.07252 0.07398 Eigenvalues --- 0.14371 0.15908 0.15934 0.15978 0.15988 Eigenvalues --- 0.15999 0.16001 0.16087 0.16778 0.19248 Eigenvalues --- 0.21291 0.21853 0.22078 0.23396 0.24754 Eigenvalues --- 0.24938 0.24990 0.25000 0.26016 0.27863 Eigenvalues --- 0.30479 0.30661 0.31988 0.32166 0.32197 Eigenvalues --- 0.32243 0.33193 0.33320 0.33491 0.33942 Eigenvalues --- 0.34688 0.42790 0.44558 0.48426 0.51612 Eigenvalues --- 0.53636 0.59170 0.93895 0.95717 1.00830 RFO step: Lambda=-1.20472351D-02 EMin= 2.30591314D-03 Quartic linear search produced a step of -0.30437. Iteration 1 RMS(Cart)= 0.06785487 RMS(Int)= 0.01658673 Iteration 2 RMS(Cart)= 0.01708089 RMS(Int)= 0.00707093 Iteration 3 RMS(Cart)= 0.00066866 RMS(Int)= 0.00703488 Iteration 4 RMS(Cart)= 0.00001609 RMS(Int)= 0.00703487 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00703487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83905 -0.00006 0.00021 0.00119 0.00140 2.84044 R2 2.04973 0.00128 -0.00000 0.00432 0.00431 2.05404 R3 2.06244 0.00096 -0.00001 0.00365 0.00363 2.06607 R4 2.06238 0.00095 -0.00007 0.00397 0.00390 2.06628 R5 2.63867 0.00346 -0.00186 0.01143 0.00957 2.64824 R6 2.29554 -0.00145 0.00039 -0.00395 -0.00356 2.29198 R7 2.63833 -0.00083 0.00187 -0.00617 -0.00430 2.63403 R8 1.90731 0.00056 0.00009 0.00062 0.00071 1.90802 R9 2.67516 -0.00676 -0.00102 -0.00303 -0.00393 2.67122 R10 2.59538 0.00350 -0.00515 0.02919 0.02408 2.61946 R11 2.66874 -0.00035 -0.00593 0.02568 0.01985 2.68858 R12 2.05058 0.00050 0.00034 0.00036 0.00070 2.05128 R13 2.58956 -0.01226 -0.02912 0.15792 0.12876 2.71832 R14 2.04455 0.00007 -0.00022 0.00244 0.00222 2.04677 R15 2.79206 -0.00115 0.00429 -0.01216 -0.00799 2.78407 R16 2.04581 -0.00032 -0.00013 0.00069 0.00056 2.04636 R17 2.80988 -0.00425 0.00286 -0.02091 -0.01813 2.79175 R18 2.98819 0.01164 -0.01327 0.08811 0.07484 3.06302 R19 2.06810 0.00125 -0.00087 0.00893 0.00805 2.07615 R20 2.03883 0.00032 0.00037 0.00075 0.00112 2.03995 R21 2.29260 -0.00392 0.00171 -0.01071 -0.00901 2.28360 R22 2.27347 0.00328 -0.00017 0.00439 0.00422 2.27769 A1 1.89843 0.00040 0.00077 -0.00056 0.00021 1.89863 A2 1.93280 0.00006 -0.00042 0.00243 0.00202 1.93482 A3 1.92442 -0.00025 -0.00016 0.00038 0.00022 1.92464 A4 1.90915 -0.00015 -0.00043 0.00063 0.00019 1.90934 A5 1.91158 -0.00011 -0.00055 0.00080 0.00025 1.91183 A6 1.88738 0.00004 0.00078 -0.00368 -0.00290 1.88448 A7 2.02233 -0.00176 -0.00052 -0.00067 -0.00121 2.02112 A8 2.17747 -0.00201 -0.00177 0.00369 0.00191 2.17938 A9 2.08319 0.00380 0.00234 -0.00284 -0.00052 2.08267 A10 2.10194 0.00543 -0.00030 0.01761 0.01731 2.11925 A11 2.08483 -0.00307 0.00357 -0.02538 -0.02180 2.06303 A12 2.07838 -0.00238 -0.00349 0.00692 0.00343 2.08181 A13 2.10024 -0.00086 -0.00156 0.00645 0.00483 2.10507 A14 2.11466 0.00288 0.00321 -0.01359 -0.01042 2.10424 A15 2.06775 -0.00200 -0.00157 0.00741 0.00588 2.07363 A16 2.15239 0.00065 -0.00007 0.00122 0.00109 2.15348 A17 2.06361 -0.00006 0.00045 0.00099 0.00130 2.06490 A18 2.06586 -0.00054 -0.00037 -0.00091 -0.00141 2.06445 A19 2.08957 0.00163 0.00185 -0.01508 -0.01373 2.07584 A20 2.08257 -0.00090 0.00260 -0.00810 -0.00586 2.07671 A21 2.10770 -0.00067 -0.00632 0.02932 0.02266 2.13036 A22 2.09650 0.00057 0.00127 -0.01711 -0.01596 2.08054 A23 2.12068 -0.00052 -0.00499 0.02624 0.02161 2.14229 A24 2.06600 -0.00005 0.00293 -0.00913 -0.00582 2.06018 A25 2.04273 -0.00029 -0.00543 0.01939 0.01355 2.05628 A26 1.91647 0.00165 -0.00191 0.02288 0.02063 1.93710 A27 1.93708 0.00028 -0.00476 0.01629 0.01205 1.94913 A28 1.82882 0.00088 0.00434 -0.00367 0.00034 1.82916 A29 1.94180 -0.00054 -0.00146 -0.00445 -0.00596 1.93584 A30 1.77409 -0.00213 0.01199 -0.06272 -0.05080 1.72329 A31 2.11225 -0.00053 -0.00259 0.01556 0.01276 2.12501 A32 2.12912 0.00048 0.00162 -0.00932 -0.00757 2.12155 A33 2.03890 0.00005 0.00121 -0.00733 -0.00609 2.03280 A34 2.03020 0.00002 -0.00207 0.05247 0.00986 2.04006 A35 2.00257 -0.00007 0.00458 0.02058 -0.01550 1.98707 A36 2.22561 0.00370 0.00442 0.02561 -0.01287 2.21275 D1 3.12725 0.00045 0.00283 0.00504 0.00788 3.13513 D2 0.00673 -0.00055 -0.00296 -0.00515 -0.00812 -0.00139 D3 -1.05739 0.00056 0.00253 0.00695 0.00950 -1.04790 D4 2.10527 -0.00043 -0.00326 -0.00323 -0.00650 2.09876 D5 1.03083 0.00049 0.00313 0.00417 0.00731 1.03814 D6 -2.08969 -0.00051 -0.00266 -0.00601 -0.00869 -2.09838 D7 3.04871 -0.00038 0.00337 -0.02515 -0.02174 3.02696 D8 0.11186 0.00000 0.00496 -0.02117 -0.01620 0.09566 D9 -0.11274 0.00049 0.00882 -0.01547 -0.00666 -0.11940 D10 -3.04959 0.00088 0.01041 -0.01148 -0.00111 -3.05070 D11 -2.47328 -0.00002 0.01297 -0.04600 -0.03287 -2.50615 D12 0.63250 0.00063 0.01631 -0.03710 -0.02092 0.61158 D13 0.46432 -0.00048 0.01223 -0.05373 -0.04138 0.42295 D14 -2.71308 0.00016 0.01556 -0.04483 -0.02943 -2.74251 D15 3.06949 0.00040 0.00193 0.00362 0.00520 3.07469 D16 -0.01563 -0.00070 0.00179 -0.02389 -0.02208 -0.03771 D17 -0.03724 -0.00032 -0.00139 -0.00462 -0.00621 -0.04345 D18 -3.12236 -0.00143 -0.00153 -0.03213 -0.03349 3.12734 D19 -3.05452 -0.00059 -0.00535 0.00727 0.00159 -3.05293 D20 0.17170 -0.00048 -0.00909 0.02345 0.01409 0.18579 D21 0.05191 0.00006 -0.00208 0.01600 0.01331 0.06523 D22 -3.00506 0.00017 -0.00582 0.03218 0.02581 -2.97925 D23 -0.04390 0.00042 -0.02065 0.06931 0.04895 0.00505 D24 -3.09844 -0.00034 -0.00206 -0.01210 -0.01342 -3.11187 D25 3.04115 0.00155 -0.02048 0.09691 0.07631 3.11745 D26 -0.01339 0.00078 -0.00190 0.01550 0.01393 0.00054 D27 0.10569 -0.00033 0.04387 -0.13876 -0.09471 0.01098 D28 -3.03817 -0.00004 0.06830 -0.14047 -0.07185 -3.11003 D29 -3.12423 0.00044 0.02578 -0.05809 -0.03186 3.12710 D30 0.01509 0.00073 0.05021 -0.05980 -0.00900 0.00609 D31 -0.08851 0.00024 -0.04494 0.14352 0.09838 0.00987 D32 1.99244 0.00250 -0.04446 0.17020 0.12551 2.11795 D33 -2.34311 0.00101 -0.03374 0.11648 0.08239 -2.26072 D34 3.05528 -0.00004 -0.06896 0.14514 0.07656 3.13184 D35 -1.14695 0.00222 -0.06848 0.17182 0.10369 -1.04326 D36 0.80068 0.00073 -0.05776 0.11810 0.06057 0.86125 D37 0.00792 -0.00017 0.02312 -0.07991 -0.05719 -0.04927 D38 3.06909 -0.00025 0.02670 -0.09545 -0.06921 2.99988 D39 -2.11929 -0.00278 0.02570 -0.11871 -0.09311 -2.21240 D40 0.94189 -0.00286 0.02928 -0.13425 -0.10513 0.83676 D41 2.26028 -0.00055 0.01024 -0.04291 -0.03284 2.22744 D42 -0.96173 -0.00064 0.01382 -0.05844 -0.04487 -1.00660 D43 0.02654 -0.00825 -0.03463 -0.22713 -0.25754 -0.23100 D44 2.94892 0.00809 0.05129 0.20471 0.25189 -3.08238 D45 2.23433 -0.00705 -0.03960 -0.19227 -0.22791 2.00642 D46 -1.12648 0.00929 0.04632 0.23956 0.28152 -0.84496 D47 -2.02553 -0.00817 -0.03455 -0.22314 -0.25338 -2.27891 D48 0.89685 0.00817 0.05137 0.20870 0.25604 1.15289 Item Value Threshold Converged? Maximum Force 0.012264 0.000450 NO RMS Force 0.003011 0.000300 NO Maximum Displacement 0.387819 0.001800 NO RMS Displacement 0.074248 0.001200 NO Predicted change in Energy=-1.096173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028790 -0.102787 -0.004474 2 6 0 0.023333 -0.169736 1.496228 3 7 0 1.281750 0.048000 2.073176 4 6 0 1.440650 0.147014 3.454412 5 6 0 2.379299 1.047171 4.008290 6 6 0 2.534803 1.253540 5.407364 7 6 0 1.704749 0.510108 6.317051 8 6 0 0.728775 -0.452242 5.776806 9 6 0 0.660875 -0.615365 4.310079 10 1 0 0.039258 -1.418176 3.943482 11 7 0 1.007512 -1.943735 6.346902 12 8 0 2.065020 -2.127846 6.901950 13 8 0 0.277563 -2.785515 5.887199 14 1 0 -0.272633 -0.295952 6.200826 15 1 0 1.751182 0.639308 7.391202 16 1 0 3.257877 1.981963 5.753306 17 1 0 2.995098 1.630313 3.330776 18 1 0 2.044278 0.315780 1.467945 19 8 0 -0.927488 -0.398723 2.213548 20 1 0 -1.048775 -0.293462 -0.328108 21 1 0 0.287513 0.881011 -0.361457 22 1 0 0.639102 -0.850699 -0.440521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503098 0.000000 3 N 2.461073 1.401390 0.000000 4 C 3.766370 2.437951 1.393867 0.000000 5 C 4.819083 3.652655 2.438774 1.413550 0.000000 6 C 6.140001 4.861088 3.760356 2.497116 1.422736 7 C 6.583500 5.150698 4.289866 2.897635 2.464515 8 C 5.841166 4.347506 3.777949 2.501877 2.846070 9 C 4.399289 2.919384 2.414389 1.386159 2.409996 10 H 4.161878 2.747345 2.681698 2.157060 3.399694 11 N 6.693503 5.257825 4.723024 3.595183 4.036883 12 O 7.495571 6.101189 5.353959 4.177361 4.307293 13 O 6.480948 5.117378 4.856334 3.983837 4.757843 14 H 6.213092 4.715587 4.424015 3.267162 3.693770 15 H 7.642973 6.196026 5.371352 3.979586 3.464820 16 H 6.949848 5.763228 4.603113 3.457494 2.165830 17 H 4.824046 3.929011 2.649685 2.152154 1.085490 18 H 2.576980 2.078641 1.009682 2.083002 2.664680 19 O 2.411401 1.212866 2.258318 2.728672 4.030701 20 H 1.086952 2.119652 3.363645 4.549583 5.687998 21 H 1.093318 2.150547 2.758595 4.053311 4.847459 22 H 1.093430 2.143333 2.745784 4.099807 5.140244 6 7 8 9 10 6 C 0.000000 7 C 1.438475 0.000000 8 C 2.511556 1.473264 0.000000 9 C 2.865037 2.526717 1.477331 0.000000 10 H 3.938116 3.482237 2.183928 1.079494 0.000000 11 N 3.665776 2.551152 1.620881 2.456293 2.643891 12 O 3.726695 2.725932 2.420568 3.313158 3.655117 13 O 4.651810 3.617011 2.379064 2.709943 2.388398 14 H 3.303362 2.138523 1.098652 2.132694 2.540131 15 H 2.219675 1.082889 2.200698 3.500899 4.364711 16 H 1.083103 2.212774 3.510308 3.946319 5.019553 17 H 2.160103 3.440596 3.931452 3.383888 4.290184 18 H 4.079096 4.864861 4.570195 3.295233 3.626981 19 O 4.991782 4.959172 3.929743 2.639181 2.228576 20 H 6.937642 7.237800 6.360414 4.953716 4.549206 21 H 6.202288 6.837294 6.296868 4.919531 4.886756 22 H 6.497635 6.975112 6.230727 4.756475 4.461090 11 12 13 14 15 11 N 0.000000 12 O 1.208428 0.000000 13 O 1.205299 2.158066 0.000000 14 H 2.091721 3.051562 2.568853 0.000000 15 H 2.883699 2.827544 4.020323 2.527357 0.000000 16 H 4.563727 4.430893 5.623970 4.225360 2.599145 17 H 5.081470 5.267076 5.780989 4.756653 4.360789 18 H 5.475812 5.958200 5.680591 5.304946 5.939322 19 O 4.818289 5.824610 4.543637 4.042002 5.921224 20 H 7.176871 8.082971 6.826385 6.574905 8.264234 21 H 7.314347 8.060386 7.244944 6.690482 7.893318 22 H 6.884734 7.587900 6.626784 6.726551 8.049393 16 17 18 19 20 16 H 0.000000 17 H 2.461984 0.000000 18 H 4.755345 2.470261 0.000000 19 O 5.976189 4.555422 3.146082 0.000000 20 H 7.791560 5.782841 3.628217 2.546724 0.000000 21 H 6.886616 4.639509 2.598542 3.121634 1.779372 22 H 7.296948 5.092035 2.641484 3.114894 1.781032 21 22 21 H 0.000000 22 H 1.768810 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218644 -0.453458 -0.296987 2 6 0 -2.766640 -0.427793 0.090738 3 7 0 -1.973888 0.516165 -0.575880 4 6 0 -0.645574 0.734776 -0.214412 5 6 0 -0.091575 2.034420 -0.260576 6 6 0 1.230394 2.337664 0.169097 7 6 0 2.059235 1.275541 0.673209 8 6 0 1.522622 -0.095806 0.717493 9 6 0 0.147504 -0.314280 0.223703 10 1 0 -0.175846 -1.340694 0.138700 11 7 0 2.441338 -1.107160 -0.154505 12 8 0 3.251211 -0.606006 -0.898312 13 8 0 2.012709 -2.232450 -0.206906 14 1 0 1.661816 -0.554319 1.706143 15 1 0 3.063495 1.441383 1.042813 16 1 0 1.573113 3.364297 0.128091 17 1 0 -0.715606 2.847646 -0.617700 18 1 0 -2.429273 1.166377 -1.199824 19 8 0 -2.256305 -1.155636 0.915872 20 1 0 -4.721391 -1.225314 0.280029 21 1 0 -4.691187 0.512661 -0.100361 22 1 0 -4.322125 -0.668723 -1.364012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4163262 0.5053170 0.4050917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.8081320100 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= 405 RedAO= T EigKep= 1.61D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999947 0.008001 -0.002699 0.005841 Ang= 1.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.227534614 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0041 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 0.000417881 0.000090582 0.000308257 2 6 -0.000670484 -0.001275560 0.002489020 3 7 0.001378214 -0.000268622 0.000670763 4 6 -0.004019627 0.001348302 0.003257019 5 6 -0.004771126 -0.000590440 0.012020013 6 6 -0.035815479 -0.033818117 0.023938469 7 6 0.028597782 0.028740425 -0.036572634 8 6 0.005411547 0.004610323 0.001130036 9 6 0.003386069 0.000136299 0.000105923 10 1 0.000781577 0.000814849 -0.000387692 11 7 0.025343975 -0.021142467 -0.031824899 12 8 -0.007215368 0.009879328 0.013612240 13 8 -0.013261444 0.004145822 0.012436586 14 1 -0.000754542 0.005567901 -0.001301474 15 1 0.002794972 0.002258669 -0.001096744 16 1 -0.001642844 -0.001904097 0.002518784 17 1 0.001342322 -0.000579882 0.000543525 18 1 0.000747535 0.001291506 0.000828070 19 8 -0.001838936 0.000836277 -0.003004878 20 1 0.000348112 -0.000026742 -0.000067254 21 1 -0.000217144 -0.000135064 0.000300010 22 1 -0.000342994 0.000020707 0.000096861 ------------------------------------------------------------------- Cartesian Forces: Max 0.036572634 RMS 0.011752814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062238070 RMS 0.007260180 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.50D-03 DEPred=-1.10D-02 R=-5.93D-01 Trust test=-5.93D-01 RLast= 7.32D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00305 0.00450 0.00548 0.01068 Eigenvalues --- 0.01365 0.01450 0.01483 0.01571 0.01805 Eigenvalues --- 0.01971 0.02389 0.02718 0.02792 0.03980 Eigenvalues --- 0.05383 0.07235 0.07284 0.07389 0.07805 Eigenvalues --- 0.14450 0.15901 0.15932 0.15990 0.15999 Eigenvalues --- 0.16000 0.16004 0.16112 0.17003 0.19461 Eigenvalues --- 0.20839 0.21793 0.22076 0.23435 0.24759 Eigenvalues --- 0.24926 0.24989 0.25003 0.26248 0.27086 Eigenvalues --- 0.30477 0.30679 0.31996 0.32028 0.32186 Eigenvalues --- 0.32197 0.32878 0.33261 0.33354 0.33767 Eigenvalues --- 0.34683 0.42745 0.44558 0.48614 0.51852 Eigenvalues --- 0.53558 0.58551 0.93771 0.95437 1.00804 RFO step: Lambda=-5.98026116D-03 EMin= 2.31151937D-03 Quartic linear search produced a step of -0.66548. Iteration 1 RMS(Cart)= 0.07583758 RMS(Int)= 0.00541294 Iteration 2 RMS(Cart)= 0.00566258 RMS(Int)= 0.00265270 Iteration 3 RMS(Cart)= 0.00004459 RMS(Int)= 0.00265242 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00265242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84044 -0.00065 -0.00093 -0.00169 -0.00262 2.83782 R2 2.05404 -0.00030 -0.00287 0.00234 -0.00053 2.05351 R3 2.06607 -0.00028 -0.00242 0.00168 -0.00074 2.06533 R4 2.06628 -0.00026 -0.00260 0.00170 -0.00090 2.06539 R5 2.64824 0.00209 -0.00637 0.01056 0.00419 2.65244 R6 2.29198 -0.00049 0.00237 -0.00137 0.00099 2.29298 R7 2.63403 -0.00162 0.00286 -0.00579 -0.00293 2.63110 R8 1.90802 0.00041 -0.00047 0.00095 0.00047 1.90850 R9 2.67122 -0.00522 0.00262 -0.00968 -0.00735 2.66387 R10 2.61946 -0.00951 -0.01602 0.00707 -0.00907 2.61039 R11 2.68858 -0.01216 -0.01321 0.00114 -0.01223 2.67635 R12 2.05128 0.00011 -0.00047 0.00051 0.00004 2.05132 R13 2.71832 -0.06224 -0.08569 -0.09318 -0.17874 2.53958 R14 2.04677 -0.00157 -0.00148 -0.00188 -0.00336 2.04341 R15 2.78407 -0.00434 0.00532 -0.01732 -0.01172 2.77234 R16 2.04636 -0.00070 -0.00037 -0.00175 -0.00212 2.04424 R17 2.79175 -0.00494 0.01207 -0.01997 -0.00777 2.78398 R18 3.06302 0.00536 -0.04980 0.05433 0.00453 3.06756 R19 2.07615 0.00098 -0.00536 0.00443 -0.00093 2.07522 R20 2.03995 -0.00092 -0.00075 -0.00125 -0.00200 2.03795 R21 2.28360 -0.00157 0.00599 -0.00619 -0.00019 2.28340 R22 2.27769 0.00039 -0.00281 0.00228 -0.00053 2.27715 A1 1.89863 0.00023 -0.00014 0.00207 0.00193 1.90056 A2 1.93482 -0.00032 -0.00134 0.00017 -0.00118 1.93365 A3 1.92464 0.00004 -0.00015 -0.00160 -0.00174 1.92290 A4 1.90934 -0.00000 -0.00013 -0.00003 -0.00016 1.90918 A5 1.91183 -0.00020 -0.00016 -0.00074 -0.00090 1.91093 A6 1.88448 0.00024 0.00193 0.00011 0.00203 1.88651 A7 2.02112 -0.00315 0.00080 -0.01001 -0.00954 2.01158 A8 2.17938 -0.00237 -0.00127 -0.00828 -0.00987 2.16951 A9 2.08267 0.00552 0.00035 0.01855 0.01854 2.10121 A10 2.11925 0.00463 -0.01152 0.02821 0.01665 2.13591 A11 2.06303 -0.00121 0.01451 -0.01906 -0.00460 2.05843 A12 2.08181 -0.00345 -0.00228 -0.01321 -0.01552 2.06629 A13 2.10507 -0.00064 -0.00322 -0.00117 -0.00449 2.10058 A14 2.10424 0.00640 0.00693 0.01746 0.02429 2.12853 A15 2.07363 -0.00574 -0.00392 -0.01558 -0.01957 2.05406 A16 2.15348 0.00256 -0.00073 0.00266 0.00188 2.15536 A17 2.06490 -0.00049 -0.00086 0.00144 0.00049 2.06539 A18 2.06445 -0.00205 0.00094 -0.00287 -0.00202 2.06243 A19 2.07584 0.00618 0.00914 0.00911 0.01909 2.09493 A20 2.07671 0.00014 0.00390 -0.00348 0.00058 2.07729 A21 2.13036 -0.00633 -0.01508 -0.00482 -0.01979 2.11057 A22 2.08054 0.00336 0.01062 0.00345 0.01473 2.09527 A23 2.14229 -0.00547 -0.01438 -0.00732 -0.02240 2.11989 A24 2.06018 0.00211 0.00387 0.00277 0.00585 2.06603 A25 2.05628 0.00175 -0.00902 0.01107 0.00230 2.05859 A26 1.93710 -0.00241 -0.01373 0.02544 0.01146 1.94857 A27 1.94913 -0.00214 -0.00802 -0.01682 -0.02550 1.92363 A28 1.82916 0.00232 -0.00023 0.02191 0.02163 1.85078 A29 1.93584 -0.00128 0.00396 -0.02446 -0.02091 1.91493 A30 1.72329 0.00203 0.03381 -0.01805 0.01619 1.73948 A31 2.12501 -0.00817 -0.00849 -0.01230 -0.02040 2.10461 A32 2.12155 0.00339 0.00504 0.00694 0.01161 2.13316 A33 2.03280 0.00480 0.00405 0.00715 0.01084 2.04364 A34 2.04006 -0.00464 -0.00656 -0.01304 -0.00394 2.03612 A35 1.98707 0.00308 0.01031 -0.01167 0.01431 2.00138 A36 2.21275 0.00819 0.00856 0.00871 0.03294 2.24568 D1 3.13513 0.00020 -0.00524 0.02994 0.02452 -3.12353 D2 -0.00139 -0.00023 0.00540 -0.03142 -0.02584 -0.02723 D3 -1.04790 0.00014 -0.00632 0.03133 0.02483 -1.02306 D4 2.09876 -0.00029 0.00433 -0.03003 -0.02553 2.07323 D5 1.03814 0.00027 -0.00487 0.03053 0.02549 1.06363 D6 -2.09838 -0.00016 0.00578 -0.03083 -0.02488 -2.12326 D7 3.02696 -0.00002 0.01447 -0.02257 -0.00839 3.01858 D8 0.09566 0.00057 0.01078 0.00124 0.01178 0.10744 D9 -0.11940 0.00036 0.00443 0.03510 0.03976 -0.07964 D10 -3.05070 0.00095 0.00074 0.05890 0.05993 -2.99077 D11 -2.50615 -0.00004 0.02188 0.00820 0.02977 -2.47637 D12 0.61158 0.00083 0.01392 0.04296 0.05712 0.66870 D13 0.42295 -0.00036 0.02753 -0.01647 0.01083 0.43377 D14 -2.74251 0.00051 0.01958 0.01829 0.03817 -2.70434 D15 3.07469 0.00034 -0.00346 0.03195 0.02815 3.10284 D16 -0.03771 -0.00031 0.01469 -0.01815 -0.00401 -0.04172 D17 -0.04345 -0.00068 0.00413 -0.00265 0.00136 -0.04209 D18 3.12734 -0.00133 0.02229 -0.05275 -0.03080 3.09654 D19 -3.05293 -0.00035 -0.00106 -0.00312 -0.00436 -3.05729 D20 0.18579 -0.00095 -0.00937 -0.02620 -0.03571 0.15008 D21 0.06523 0.00057 -0.00886 0.03120 0.02247 0.08770 D22 -2.97925 -0.00003 -0.01718 0.00813 -0.00888 -2.98812 D23 0.00505 -0.00059 -0.03257 0.00098 -0.03211 -0.02706 D24 -3.11187 0.00009 0.00893 -0.03497 -0.02680 -3.13866 D25 3.11745 0.00008 -0.05078 0.05113 0.00004 3.11749 D26 0.00054 0.00076 -0.00927 0.01519 0.00535 0.00589 D27 0.01098 0.00142 0.06303 -0.02747 0.03550 0.04648 D28 -3.11003 0.00120 0.04782 0.03653 0.08391 -3.02612 D29 3.12710 0.00082 0.02120 0.00966 0.03040 -3.12568 D30 0.00609 0.00060 0.00599 0.07367 0.07881 0.08490 D31 0.00987 -0.00096 -0.06547 0.05444 -0.01069 -0.00082 D32 2.11795 0.00150 -0.08352 0.11416 0.03093 2.14887 D33 -2.26072 0.00144 -0.05483 0.09734 0.04264 -2.21808 D34 3.13184 -0.00083 -0.05095 -0.00667 -0.05795 3.07389 D35 -1.04326 0.00162 -0.06900 0.05305 -0.01634 -1.05960 D36 0.86125 0.00157 -0.04031 0.03623 -0.00463 0.85663 D37 -0.04927 -0.00013 0.03806 -0.05772 -0.01956 -0.06883 D38 2.99988 0.00041 0.04606 -0.03570 0.01038 3.01026 D39 -2.21240 -0.00002 0.06196 -0.11649 -0.05461 -2.26700 D40 0.83676 0.00052 0.06996 -0.09447 -0.02466 0.81209 D41 2.22744 -0.00293 0.02185 -0.09697 -0.07483 2.15261 D42 -1.00660 -0.00239 0.02986 -0.07495 -0.04489 -1.05148 D43 -0.23100 0.00951 0.17138 -0.05187 0.11920 -0.11179 D44 -3.08238 -0.01358 -0.16762 -0.00149 -0.16941 3.03140 D45 2.00642 0.01177 0.15167 -0.00659 0.14547 2.15190 D46 -0.84496 -0.01133 -0.18734 0.04379 -0.14314 -0.98810 D47 -2.27891 0.01179 0.16862 -0.03303 0.13547 -2.14344 D48 1.15289 -0.01130 -0.17039 0.01735 -0.15314 0.99975 Item Value Threshold Converged? Maximum Force 0.062238 0.000450 NO RMS Force 0.007260 0.000300 NO Maximum Displacement 0.414351 0.001800 NO RMS Displacement 0.075657 0.001200 NO Predicted change in Energy=-5.579901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008635 -0.059907 -0.042659 2 6 0 -0.000145 -0.161283 1.455602 3 7 0 1.249301 0.040669 2.062410 4 6 0 1.402708 0.122928 3.443803 5 6 0 2.318902 1.035037 4.005749 6 6 0 2.495547 1.206185 5.400493 7 6 0 1.746754 0.500362 6.264879 8 6 0 0.786665 -0.490519 5.766230 9 6 0 0.679060 -0.674984 4.308570 10 1 0 0.063975 -1.489644 3.960682 11 7 0 1.071087 -1.964009 6.385075 12 8 0 2.069612 -2.087555 7.054204 13 8 0 0.243899 -2.794794 6.106464 14 1 0 -0.208545 -0.301449 6.190221 15 1 0 1.786380 0.687289 7.329635 16 1 0 3.217903 1.929565 5.752903 17 1 0 2.923805 1.637052 3.334922 18 1 0 2.019205 0.328869 1.475764 19 8 0 -0.987806 -0.354182 2.133564 20 1 0 -1.023183 -0.214236 -0.400049 21 1 0 0.344855 0.922087 -0.367035 22 1 0 0.649607 -0.817512 -0.475445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501711 0.000000 3 N 2.454350 1.403608 0.000000 4 C 3.765732 2.449840 1.392317 0.000000 5 C 4.796450 3.648617 2.430921 1.409658 0.000000 6 C 6.123873 4.864218 3.748914 2.489252 1.416265 7 C 6.571174 5.159319 4.256703 2.866930 2.391004 8 C 5.878871 4.394199 3.770209 2.479817 2.788255 9 C 4.447970 2.977354 2.425401 1.381359 2.388504 10 H 4.251606 2.836208 2.711142 2.158647 3.385371 11 N 6.790226 5.356964 4.768220 3.621651 4.026476 12 O 7.667850 6.272062 5.488191 4.285555 4.371018 13 O 6.734619 5.350276 5.040343 4.116516 4.835933 14 H 6.240761 4.741276 4.391034 3.212327 3.598069 15 H 7.624376 6.198065 5.333876 3.945301 3.384188 16 H 6.925105 5.761447 4.589451 3.448305 2.158919 17 H 4.784028 3.913481 2.640396 2.148991 1.085514 18 H 2.562985 2.078083 1.009934 2.072597 2.643731 19 O 2.404437 1.213391 2.272799 2.767475 4.045902 20 H 1.086670 2.119635 3.360486 4.557832 5.669327 21 H 1.092926 2.148190 2.738088 4.034873 4.799047 22 H 1.092955 2.140504 2.745326 4.100256 5.128311 6 7 8 9 10 6 C 0.000000 7 C 1.343890 0.000000 8 C 2.435744 1.467061 0.000000 9 C 2.833852 2.519633 1.473221 0.000000 10 H 3.905521 3.478677 2.186444 1.078437 0.000000 11 N 3.612288 2.558144 1.623280 2.475307 2.667767 12 O 3.710108 2.724809 2.419783 3.386369 3.734964 13 O 4.645013 3.625152 2.391660 2.813429 2.517970 14 H 3.195113 2.114632 1.098161 2.113760 2.541047 15 H 2.119849 1.081766 2.197930 3.494107 4.365268 16 H 1.081328 2.114005 3.430438 3.913502 4.985008 17 H 2.153053 3.355914 3.873653 3.366360 4.283273 18 H 4.049702 4.799923 4.538574 3.290669 3.647565 19 O 5.024074 5.027507 4.045195 2.758987 2.394552 20 H 6.931475 7.252894 6.432332 5.028024 4.671676 21 H 6.162026 6.791572 6.309326 4.952132 4.962305 22 H 6.483016 6.955033 6.251737 4.786229 4.524814 11 12 13 14 15 11 N 0.000000 12 O 1.208325 0.000000 13 O 1.205018 2.175230 0.000000 14 H 2.107019 3.021032 2.535447 0.000000 15 H 2.904001 2.802828 4.000038 2.501119 0.000000 16 H 4.490922 4.375981 5.593682 4.112082 2.465480 17 H 5.069876 5.332485 5.874062 4.660701 4.260695 18 H 5.500686 6.079526 5.861089 5.252264 5.869453 19 O 4.990584 6.046907 4.822616 4.131162 5.981633 20 H 7.313384 8.284962 7.113332 6.641002 8.273719 21 H 7.378886 8.191918 7.465359 6.693348 7.834019 22 H 6.968417 7.766919 6.884458 6.740464 8.029692 16 17 18 19 20 16 H 0.000000 17 H 2.453302 0.000000 18 H 4.721549 2.446653 0.000000 19 O 6.000259 4.550711 3.152995 0.000000 20 H 7.774414 5.740731 3.615213 2.537722 0.000000 21 H 6.835427 4.568002 2.559544 3.107707 1.778721 22 H 7.275637 5.071071 2.645223 3.114919 1.779846 21 22 21 H 0.000000 22 H 1.769415 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.266042 -0.449588 -0.331705 2 6 0 -2.820788 -0.465051 0.075892 3 7 0 -2.006577 0.479039 -0.568989 4 6 0 -0.679986 0.692636 -0.204189 5 6 0 -0.141417 1.995353 -0.206575 6 6 0 1.183399 2.294091 0.195204 7 6 0 1.989711 1.313609 0.636288 8 6 0 1.518674 -0.075733 0.647278 9 6 0 0.152814 -0.345556 0.165615 10 1 0 -0.136036 -1.379373 0.061623 11 7 0 2.496823 -1.046387 -0.210681 12 8 0 3.385369 -0.510470 -0.829815 13 8 0 2.229114 -2.219203 -0.140662 14 1 0 1.652991 -0.514087 1.645157 15 1 0 2.966996 1.528378 1.047392 16 1 0 1.521121 3.320945 0.167200 17 1 0 -0.773805 2.813752 -0.536192 18 1 0 -2.452104 1.152314 -1.175760 19 8 0 -2.359211 -1.191537 0.931158 20 1 0 -4.800977 -1.203134 0.240017 21 1 0 -4.711191 0.531021 -0.145329 22 1 0 -4.359100 -0.667264 -1.398714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4616249 0.4844019 0.3925300 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.6597090277 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= 405 RedAO= T EigKep= 1.64D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 0.005575 0.001274 -0.002981 Ang= 0.74 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999950 -0.002370 0.003798 -0.008916 Ang= -1.14 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(RB3LYP) = -645.238671697 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0038 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 0.001220426 -0.001972410 -0.000626032 2 6 -0.006173724 0.004813388 0.002287728 3 7 0.000864449 -0.002135186 0.001243805 4 6 -0.001066133 0.003119887 -0.000380833 5 6 0.000371467 -0.002497511 0.000039759 6 6 0.006406342 0.005411525 -0.010383820 7 6 -0.008479426 -0.003900993 0.009340462 8 6 0.001141501 -0.002218758 -0.003879018 9 6 0.001306916 0.001056783 0.002137838 10 1 -0.000870883 -0.000901528 -0.001708454 11 7 0.002041801 -0.009054477 0.004323330 12 8 -0.004436478 0.004409760 -0.003117959 13 8 0.001076234 0.004851397 -0.000719432 14 1 -0.001280292 0.001369423 0.000299815 15 1 0.002095917 -0.002331444 0.001049166 16 1 -0.000232672 0.001461959 -0.000174746 17 1 0.000270339 0.000184408 -0.000058599 18 1 0.000146334 0.000641122 0.000123251 19 8 0.005517625 -0.002348502 0.000606279 20 1 0.000184481 -0.000046808 0.000089361 21 1 -0.000043725 0.000028891 0.000190915 22 1 -0.000060500 0.000059073 -0.000682815 ------------------------------------------------------------------- Cartesian Forces: Max 0.010383820 RMS 0.003292112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013260869 RMS 0.002131546 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -4.64D-03 DEPred=-5.58D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 7.1352D-01 1.5299D+00 Trust test= 8.32D-01 RLast= 5.10D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00325 0.00416 0.00548 0.01152 Eigenvalues --- 0.01326 0.01478 0.01560 0.01587 0.01838 Eigenvalues --- 0.02010 0.02385 0.02715 0.02811 0.03892 Eigenvalues --- 0.05336 0.07063 0.07253 0.07386 0.07679 Eigenvalues --- 0.14506 0.15908 0.15951 0.15976 0.15990 Eigenvalues --- 0.16000 0.16008 0.16115 0.17216 0.19682 Eigenvalues --- 0.21068 0.22041 0.22165 0.23353 0.24334 Eigenvalues --- 0.24959 0.24997 0.25044 0.26279 0.26984 Eigenvalues --- 0.30570 0.30674 0.31926 0.32182 0.32197 Eigenvalues --- 0.32272 0.33227 0.33286 0.33437 0.34654 Eigenvalues --- 0.40660 0.44495 0.45598 0.48588 0.51119 Eigenvalues --- 0.53513 0.58593 0.94185 0.95682 1.00989 RFO step: Lambda=-2.88349428D-03 EMin= 2.30364851D-03 Quartic linear search produced a step of -0.08746. Iteration 1 RMS(Cart)= 0.08875486 RMS(Int)= 0.00378096 Iteration 2 RMS(Cart)= 0.00470026 RMS(Int)= 0.00030630 Iteration 3 RMS(Cart)= 0.00001242 RMS(Int)= 0.00030620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83782 0.00089 0.00011 0.00250 0.00260 2.84043 R2 2.05351 -0.00020 -0.00033 0.00103 0.00070 2.05421 R3 2.06533 -0.00004 -0.00025 0.00110 0.00085 2.06618 R4 2.06539 0.00019 -0.00026 0.00170 0.00144 2.06683 R5 2.65244 -0.00146 -0.00120 0.00012 -0.00108 2.65135 R6 2.29298 -0.00378 0.00022 -0.00375 -0.00353 2.28945 R7 2.63110 -0.00333 0.00063 -0.00606 -0.00543 2.62567 R8 1.90850 0.00022 -0.00010 0.00095 0.00085 1.90935 R9 2.66387 -0.00204 0.00099 -0.00777 -0.00673 2.65714 R10 2.61039 -0.00064 -0.00131 -0.00173 -0.00307 2.60732 R11 2.67635 -0.00147 -0.00067 -0.00586 -0.00645 2.66991 R12 2.05132 0.00029 -0.00007 0.00141 0.00134 2.05266 R13 2.53958 0.01326 0.00437 0.00266 0.00706 2.54664 R14 2.04341 0.00077 0.00010 0.00133 0.00143 2.04484 R15 2.77234 0.00111 0.00172 0.00266 0.00433 2.77667 R16 2.04424 0.00071 0.00014 0.00113 0.00126 2.04551 R17 2.78398 -0.00190 0.00227 -0.01163 -0.00944 2.77455 R18 3.06756 -0.00023 -0.00694 0.01525 0.00831 3.07586 R19 2.07522 0.00151 -0.00062 0.00607 0.00544 2.08067 R20 2.03795 0.00173 0.00008 0.00428 0.00435 2.04230 R21 2.28340 -0.00584 0.00080 -0.00629 -0.00548 2.27792 R22 2.27715 -0.00392 -0.00032 -0.00177 -0.00209 2.27506 A1 1.90056 -0.00019 -0.00019 0.00020 0.00001 1.90057 A2 1.93365 -0.00044 -0.00007 -0.00237 -0.00244 1.93120 A3 1.92290 0.00109 0.00013 0.00545 0.00558 1.92848 A4 1.90918 0.00009 -0.00000 -0.00106 -0.00106 1.90812 A5 1.91093 -0.00034 0.00006 -0.00208 -0.00202 1.90891 A6 1.88651 -0.00021 0.00008 -0.00020 -0.00013 1.88639 A7 2.01158 0.00130 0.00094 0.00129 0.00081 2.01239 A8 2.16951 0.00336 0.00070 0.00764 0.00690 2.17641 A9 2.10121 -0.00458 -0.00158 -0.00518 -0.00817 2.09304 A10 2.13591 -0.00577 -0.00297 -0.00834 -0.01131 2.12459 A11 2.05843 0.00339 0.00231 0.00804 0.01035 2.06878 A12 2.06629 0.00236 0.00106 0.00134 0.00239 2.06868 A13 2.10058 0.00213 -0.00003 0.00628 0.00633 2.10692 A14 2.12853 -0.00457 -0.00121 -0.00766 -0.00878 2.11975 A15 2.05406 0.00244 0.00120 0.00135 0.00239 2.05645 A16 2.15536 -0.00079 -0.00026 -0.00035 -0.00066 2.15470 A17 2.06539 0.00055 -0.00016 0.00277 0.00265 2.06804 A18 2.06243 0.00024 0.00030 -0.00247 -0.00214 2.06029 A19 2.09493 -0.00065 -0.00047 0.00255 0.00203 2.09696 A20 2.07729 -0.00012 0.00046 0.00054 0.00108 2.07837 A21 2.11057 0.00075 -0.00025 -0.00280 -0.00297 2.10761 A22 2.09527 -0.00210 0.00011 -0.00585 -0.00661 2.08866 A23 2.11989 0.00136 0.00007 0.00216 0.00169 2.12158 A24 2.06603 0.00078 -0.00000 0.00747 0.00692 2.07294 A25 2.05859 -0.00033 -0.00139 0.00239 0.00065 2.05924 A26 1.94857 0.00011 -0.00281 0.00967 0.00691 1.95548 A27 1.92363 -0.00016 0.00118 -0.01359 -0.01243 1.91121 A28 1.85078 0.00063 -0.00192 0.01849 0.01669 1.86747 A29 1.91493 0.00011 0.00235 -0.01211 -0.00977 1.90516 A30 1.73948 -0.00034 0.00303 -0.00507 -0.00203 1.73744 A31 2.10461 0.00141 0.00067 -0.00170 -0.00156 2.10305 A32 2.13316 -0.00190 -0.00035 -0.00433 -0.00477 2.12839 A33 2.04364 0.00053 -0.00042 0.00835 0.00786 2.05150 A34 2.03612 -0.00332 -0.00052 -0.01498 -0.01481 2.02131 A35 2.00138 -0.00192 0.00010 -0.00626 -0.00547 1.99590 A36 2.24568 0.00523 -0.00176 0.02117 0.02010 2.26578 D1 -3.12353 -0.00090 -0.00283 -0.04939 -0.05238 3.10728 D2 -0.02723 0.00111 0.00297 0.04590 0.04902 0.02179 D3 -1.02306 -0.00118 -0.00300 -0.05204 -0.05519 -1.07825 D4 2.07323 0.00083 0.00280 0.04326 0.04621 2.11944 D5 1.06363 -0.00103 -0.00287 -0.05028 -0.05331 1.01033 D6 -2.12326 0.00099 0.00294 0.04501 0.04809 -2.07516 D7 3.01858 0.00067 0.00264 0.03688 0.03925 3.05783 D8 0.10744 0.00039 0.00039 0.03142 0.03153 0.13898 D9 -0.07964 -0.00147 -0.00290 -0.05472 -0.05734 -0.13698 D10 -2.99077 -0.00176 -0.00514 -0.06018 -0.06506 -3.05583 D11 -2.47637 -0.00185 0.00027 -0.07899 -0.07868 -2.55506 D12 0.66870 -0.00187 -0.00317 -0.06604 -0.06924 0.59946 D13 0.43377 -0.00145 0.00267 -0.07267 -0.06997 0.36380 D14 -2.70434 -0.00146 -0.00076 -0.05972 -0.06052 -2.76486 D15 3.10284 -0.00005 -0.00292 0.01682 0.01402 3.11687 D16 -0.04172 0.00004 0.00228 -0.00417 -0.00179 -0.04350 D17 -0.04209 -0.00006 0.00042 0.00439 0.00489 -0.03720 D18 3.09654 0.00003 0.00562 -0.01660 -0.01092 3.08562 D19 -3.05729 0.00042 0.00024 0.01940 0.01964 -3.03765 D20 0.15008 -0.00027 0.00189 -0.02393 -0.02190 0.12818 D21 0.08770 0.00041 -0.00313 0.03201 0.02881 0.11651 D22 -2.98812 -0.00028 -0.00148 -0.01131 -0.01273 -3.00085 D23 -0.02706 0.00004 -0.00147 0.00420 0.00285 -0.02422 D24 -3.13866 0.00032 0.00352 -0.00671 -0.00314 3.14138 D25 3.11749 -0.00005 -0.00668 0.02515 0.01858 3.13608 D26 0.00589 0.00023 -0.00169 0.01424 0.01260 0.01849 D27 0.04648 -0.00020 0.00518 -0.04874 -0.04358 0.00290 D28 -3.02612 -0.00078 -0.00105 -0.11420 -0.11520 -3.14132 D29 -3.12568 -0.00050 0.00013 -0.03755 -0.03742 3.12008 D30 0.08490 -0.00108 -0.00611 -0.10302 -0.10904 -0.02414 D31 -0.00082 0.00034 -0.00767 0.08247 0.07475 0.07393 D32 2.14887 0.00105 -0.01368 0.11893 0.10515 2.25403 D33 -2.21808 0.00061 -0.01094 0.11046 0.09946 -2.11862 D34 3.07389 0.00093 -0.00163 0.14575 0.14418 -3.06511 D35 -1.05960 0.00165 -0.00764 0.18220 0.17459 -0.88502 D36 0.85663 0.00121 -0.00489 0.17374 0.16890 1.02552 D37 -0.06883 -0.00033 0.00671 -0.07408 -0.06742 -0.13625 D38 3.01026 0.00023 0.00515 -0.03336 -0.02812 2.98215 D39 -2.26700 -0.00078 0.01292 -0.10490 -0.09209 -2.35910 D40 0.81209 -0.00022 0.01135 -0.06418 -0.05279 0.75930 D41 2.15261 -0.00073 0.00942 -0.10270 -0.09336 2.05925 D42 -1.05148 -0.00017 0.00785 -0.06198 -0.05405 -1.10554 D43 -0.11179 0.00041 0.01210 0.01386 0.02601 -0.08578 D44 3.03140 -0.00017 -0.00721 0.05044 0.04329 3.07468 D45 2.15190 0.00054 0.00721 0.03768 0.04484 2.19674 D46 -0.98810 -0.00004 -0.01210 0.07426 0.06212 -0.92598 D47 -2.14344 0.00072 0.01031 0.02834 0.03864 -2.10479 D48 0.99975 0.00015 -0.00900 0.06492 0.05592 1.05567 Item Value Threshold Converged? Maximum Force 0.013261 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.317725 0.001800 NO RMS Displacement 0.088631 0.001200 NO Predicted change in Energy=-1.852837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026411 -0.099876 -0.024329 2 6 0 0.013684 -0.179180 1.476130 3 7 0 1.256354 0.111637 2.058971 4 6 0 1.420226 0.174475 3.437285 5 6 0 2.332957 1.076754 4.011672 6 6 0 2.524765 1.209455 5.405142 7 6 0 1.794638 0.469069 6.262366 8 6 0 0.800985 -0.479228 5.740467 9 6 0 0.709906 -0.650352 4.285093 10 1 0 0.088651 -1.453154 3.914214 11 7 0 0.976608 -1.963895 6.384090 12 8 0 1.927348 -2.112103 7.110159 13 8 0 0.138190 -2.756488 6.040216 14 1 0 -0.194001 -0.224656 6.137315 15 1 0 1.922571 0.552503 7.333971 16 1 0 3.247237 1.927356 5.770600 17 1 0 2.936155 1.693941 3.352041 18 1 0 1.994818 0.467867 1.468510 19 8 0 -0.915528 -0.522314 2.173710 20 1 0 -1.020881 -0.376670 -0.365016 21 1 0 0.202994 0.914057 -0.363131 22 1 0 0.709684 -0.779227 -0.463493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503089 0.000000 3 N 2.455680 1.403036 0.000000 4 C 3.761755 2.439172 1.389443 0.000000 5 C 4.820828 3.658603 2.429725 1.406097 0.000000 6 C 6.140196 4.865282 3.743118 2.482671 1.412854 7 C 6.569814 5.147823 4.252768 2.864970 2.392632 8 C 5.836212 4.346773 3.756314 2.472940 2.785094 9 C 4.406394 2.932064 2.415544 1.379736 2.385781 10 H 4.166140 2.751887 2.693330 2.156322 3.383318 11 N 6.748960 5.310415 4.805492 3.667845 4.088227 12 O 7.665974 6.256244 5.559654 4.356101 4.464745 13 O 6.622945 5.242986 5.032569 4.124247 4.860632 14 H 6.165186 4.666031 4.341603 3.170993 3.549302 15 H 7.639942 6.204314 5.335151 3.947078 3.388352 16 H 6.957560 5.773719 4.586572 3.443098 2.157141 17 H 4.836781 3.945689 2.645268 2.148042 1.086223 18 H 2.576096 2.084136 1.010383 2.071789 2.636808 19 O 2.408393 1.211525 2.265421 2.745520 4.060514 20 H 1.087039 2.121119 3.361541 4.551950 5.702286 21 H 1.093377 2.147996 2.760439 4.058546 4.868482 22 H 1.093718 2.146301 2.730441 4.078049 5.109479 6 7 8 9 10 6 C 0.000000 7 C 1.347623 0.000000 8 C 2.436290 1.469351 0.000000 9 C 2.829683 2.517808 1.468227 0.000000 10 H 3.904741 3.481258 2.188870 1.080740 0.000000 11 N 3.664052 2.569690 1.627677 2.490445 2.673876 12 O 3.781103 2.720077 2.410608 3.405860 3.745542 13 O 4.672020 3.632822 2.390620 2.800558 2.494198 14 H 3.159817 2.109876 1.101042 2.104517 2.555637 15 H 2.124760 1.082435 2.204922 3.494722 4.368142 16 H 1.082085 2.116242 3.431721 3.910162 4.985046 17 H 2.149231 3.357583 3.871200 3.364889 4.281182 18 H 4.040775 4.798034 4.535619 3.291588 3.647638 19 O 5.027603 5.004493 3.958538 2.667652 2.214541 20 H 6.955726 7.250146 6.372333 4.969310 4.549911 21 H 6.225018 6.828510 6.289097 4.930550 4.890035 22 H 6.456798 6.926221 6.211879 4.750334 4.472602 11 12 13 14 15 11 N 0.000000 12 O 1.205424 0.000000 13 O 1.203910 2.181994 0.000000 14 H 2.110966 3.001501 2.555378 0.000000 15 H 2.851207 2.673994 3.975832 2.552614 0.000000 16 H 4.546863 4.455756 5.628257 4.075262 2.467609 17 H 5.139349 5.443079 5.904339 4.608323 4.264505 18 H 5.577916 6.203951 5.894408 5.202717 5.866517 19 O 4.835870 5.914212 4.588216 4.039724 5.986513 20 H 7.215240 8.220829 6.930655 6.556458 8.294678 21 H 7.376048 8.245065 7.381054 6.611359 7.895128 22 H 6.954429 7.785850 6.821613 6.685421 8.002815 16 17 18 19 20 16 H 0.000000 17 H 2.449629 0.000000 18 H 4.712392 2.436608 0.000000 19 O 6.022219 4.597359 3.154026 0.000000 20 H 7.821199 5.810514 3.628981 2.545082 0.000000 21 H 6.922199 4.677701 2.600890 3.122469 1.778721 22 H 7.254562 5.062808 2.634283 3.108401 1.779496 21 22 21 H 0.000000 22 H 1.770316 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.246906 -0.488650 -0.288211 2 6 0 -2.792084 -0.467626 0.089047 3 7 0 -2.032461 0.549769 -0.507937 4 6 0 -0.698037 0.754100 -0.179128 5 6 0 -0.149457 2.048762 -0.174944 6 6 0 1.190327 2.325853 0.177702 7 6 0 2.009573 1.327063 0.561555 8 6 0 1.503513 -0.051613 0.607915 9 6 0 0.134734 -0.299267 0.138019 10 1 0 -0.178802 -1.328089 0.032088 11 7 0 2.474847 -1.085950 -0.189574 12 8 0 3.402878 -0.588180 -0.776115 13 8 0 2.138115 -2.239524 -0.116920 14 1 0 1.612494 -0.449069 1.628917 15 1 0 3.039702 1.513448 0.836803 16 1 0 1.538801 3.350065 0.156195 17 1 0 -0.781214 2.880153 -0.474197 18 1 0 -2.512899 1.261978 -1.039736 19 8 0 -2.253480 -1.282902 0.805303 20 1 0 -4.725535 -1.332577 0.202049 21 1 0 -4.739162 0.436978 0.022224 22 1 0 -4.360163 -0.586509 -1.371639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4369193 0.4960211 0.3924939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.0506998585 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= 405 RedAO= T EigKep= 1.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001878 -0.001697 0.000855 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.239851570 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0037 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 -0.000470202 0.002311415 -0.000188770 2 6 0.001375315 -0.007913581 -0.001578558 3 7 0.000449745 0.001325385 0.000513828 4 6 0.000002677 0.002514388 -0.001811296 5 6 0.001036438 0.000090275 -0.001126646 6 6 0.004293872 0.005750046 -0.005817937 7 6 -0.004571109 -0.006808298 0.006950909 8 6 0.004250520 -0.003499016 -0.000537263 9 6 -0.002879430 -0.001752581 0.004097857 10 1 0.001096464 0.000323796 0.000176181 11 7 0.001047048 -0.000411558 -0.002756382 12 8 -0.003329870 0.000118507 0.000270874 13 8 0.001854313 0.002029539 0.001952412 14 1 -0.000955206 0.001094662 0.000324335 15 1 -0.001460284 0.000472346 0.000177378 16 1 0.000554299 -0.000057031 -0.000341690 17 1 -0.000161716 -0.000013436 0.000053222 18 1 -0.000665282 0.000856224 0.000071908 19 8 -0.001398472 0.003331929 -0.000937002 20 1 0.000248911 0.000211769 0.000177501 21 1 -0.000100899 -0.000239673 -0.000411453 22 1 -0.000217134 0.000264893 0.000740589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007913581 RMS 0.002463102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009923050 RMS 0.001503864 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.18D-03 DEPred=-1.85D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.2000D+00 1.4272D+00 Trust test= 6.37D-01 RLast= 4.76D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00352 0.00442 0.00548 0.01235 Eigenvalues --- 0.01336 0.01493 0.01551 0.01759 0.01901 Eigenvalues --- 0.02275 0.02538 0.02713 0.02830 0.03907 Eigenvalues --- 0.05349 0.07065 0.07239 0.07382 0.07743 Eigenvalues --- 0.14510 0.15914 0.15944 0.15993 0.16000 Eigenvalues --- 0.16007 0.16074 0.16113 0.17329 0.19757 Eigenvalues --- 0.21104 0.21989 0.22679 0.23324 0.24720 Eigenvalues --- 0.24926 0.24982 0.25878 0.26654 0.29847 Eigenvalues --- 0.30447 0.30859 0.31926 0.32102 0.32192 Eigenvalues --- 0.32235 0.33029 0.33264 0.33510 0.34487 Eigenvalues --- 0.34858 0.43149 0.44576 0.49340 0.51328 Eigenvalues --- 0.53977 0.58118 0.93085 0.94634 1.00651 RFO step: Lambda=-1.64581049D-03 EMin= 2.11731715D-03 Quartic linear search produced a step of -0.18671. Iteration 1 RMS(Cart)= 0.05435279 RMS(Int)= 0.00237087 Iteration 2 RMS(Cart)= 0.00278869 RMS(Int)= 0.00018544 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00018541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84043 -0.00017 -0.00049 0.00103 0.00054 2.84097 R2 2.05421 -0.00034 -0.00013 -0.00159 -0.00172 2.05249 R3 2.06618 -0.00012 -0.00016 -0.00062 -0.00078 2.06540 R4 2.06683 -0.00061 -0.00027 -0.00135 -0.00162 2.06521 R5 2.65135 0.00183 0.00020 0.00243 0.00263 2.65398 R6 2.28945 -0.00041 0.00066 -0.00269 -0.00203 2.28742 R7 2.62567 0.00168 0.00101 -0.00166 -0.00065 2.62502 R8 1.90935 -0.00023 -0.00016 -0.00021 -0.00037 1.90898 R9 2.65714 0.00050 0.00126 -0.00022 0.00102 2.65816 R10 2.60732 0.00420 0.00057 0.00570 0.00622 2.61354 R11 2.66991 0.00055 0.00120 0.00075 0.00198 2.67189 R12 2.05266 -0.00013 -0.00025 -0.00018 -0.00043 2.05224 R13 2.54664 0.00992 -0.00132 0.03944 0.03817 2.58481 R14 2.04484 0.00022 -0.00027 0.00093 0.00066 2.04550 R15 2.77667 -0.00117 -0.00081 -0.00662 -0.00741 2.76926 R16 2.04551 0.00004 -0.00024 0.00080 0.00057 2.04607 R17 2.77455 -0.00035 0.00176 -0.00889 -0.00716 2.76739 R18 3.07586 -0.00184 -0.00155 0.00350 0.00194 3.07781 R19 2.08067 0.00123 -0.00102 0.00587 0.00485 2.08552 R20 2.04230 -0.00093 -0.00081 0.00017 -0.00064 2.04166 R21 2.27792 -0.00248 0.00102 -0.00619 -0.00517 2.27275 R22 2.27506 -0.00319 0.00039 -0.00480 -0.00440 2.27066 A1 1.90057 -0.00008 -0.00000 -0.00185 -0.00185 1.89872 A2 1.93120 0.00087 0.00046 0.00310 0.00356 1.93476 A3 1.92848 -0.00093 -0.00104 -0.00037 -0.00141 1.92707 A4 1.90812 -0.00024 0.00020 -0.00067 -0.00047 1.90765 A5 1.90891 0.00036 0.00038 0.00037 0.00075 1.90966 A6 1.88639 0.00003 0.00002 -0.00060 -0.00057 1.88581 A7 2.01239 -0.00121 -0.00015 -0.00106 -0.00202 2.01037 A8 2.17641 -0.00072 -0.00129 0.00617 0.00406 2.18047 A9 2.09304 0.00204 0.00152 -0.00182 -0.00111 2.09194 A10 2.12459 0.00454 0.00211 0.00431 0.00640 2.13099 A11 2.06878 -0.00255 -0.00193 -0.00448 -0.00644 2.06234 A12 2.06868 -0.00201 -0.00045 -0.00201 -0.00248 2.06621 A13 2.10692 -0.00239 -0.00118 -0.00027 -0.00144 2.10548 A14 2.11975 0.00265 0.00164 -0.00005 0.00160 2.12135 A15 2.05645 -0.00027 -0.00045 0.00009 -0.00051 2.05594 A16 2.15470 0.00001 0.00012 0.00024 0.00032 2.15502 A17 2.06804 -0.00004 -0.00050 0.00092 0.00046 2.06850 A18 2.06029 0.00003 0.00040 -0.00124 -0.00081 2.05948 A19 2.09696 -0.00038 -0.00038 -0.00185 -0.00221 2.09475 A20 2.07837 -0.00026 -0.00020 -0.00106 -0.00128 2.07708 A21 2.10761 0.00064 0.00055 0.00311 0.00364 2.11125 A22 2.08866 -0.00104 0.00123 -0.01159 -0.01079 2.07787 A23 2.12158 0.00127 -0.00031 0.00966 0.00884 2.13042 A24 2.07294 -0.00023 -0.00129 0.00205 0.00029 2.07323 A25 2.05924 0.00060 -0.00012 0.00749 0.00712 2.06636 A26 1.95548 -0.00032 -0.00129 0.00890 0.00733 1.96281 A27 1.91121 -0.00034 0.00232 -0.01238 -0.00993 1.90128 A28 1.86747 0.00089 -0.00312 0.01804 0.01478 1.88226 A29 1.90516 -0.00078 0.00182 -0.01328 -0.01134 1.89382 A30 1.73744 -0.00019 0.00038 -0.01216 -0.01173 1.72572 A31 2.10305 0.00109 0.00029 -0.00053 -0.00038 2.10268 A32 2.12839 -0.00072 0.00089 -0.00488 -0.00393 2.12446 A33 2.05150 -0.00037 -0.00147 0.00593 0.00453 2.05603 A34 2.02131 0.00086 0.00277 -0.00328 -0.00073 2.02057 A35 1.99590 0.00013 0.00102 -0.00507 -0.00426 1.99164 A36 2.26578 -0.00095 -0.00375 0.00900 0.00503 2.27081 D1 3.10728 0.00112 0.00978 0.03377 0.04364 -3.13227 D2 0.02179 -0.00133 -0.00915 -0.03437 -0.04361 -0.02182 D3 -1.07825 0.00131 0.01030 0.03368 0.04407 -1.03418 D4 2.11944 -0.00114 -0.00863 -0.03446 -0.04317 2.07627 D5 1.01033 0.00130 0.00995 0.03470 0.04474 1.05507 D6 -2.07516 -0.00115 -0.00898 -0.03344 -0.04250 -2.11767 D7 3.05783 -0.00089 -0.00733 -0.03772 -0.04490 3.01293 D8 0.13898 -0.00047 -0.00589 -0.02609 -0.03184 0.10714 D9 -0.13698 0.00134 0.01071 0.02719 0.03775 -0.09923 D10 -3.05583 0.00176 0.01215 0.03882 0.05081 -3.00502 D11 -2.55506 0.00020 0.01469 -0.05003 -0.03529 -2.59035 D12 0.59946 0.00074 0.01293 -0.02938 -0.01649 0.58297 D13 0.36380 -0.00029 0.01306 -0.06196 -0.04886 0.31494 D14 -2.76486 0.00025 0.01130 -0.04132 -0.03007 -2.79493 D15 3.11687 0.00007 -0.00262 0.01426 0.01148 3.12834 D16 -0.04350 0.00034 0.00033 0.00927 0.00958 -0.03392 D17 -0.03720 -0.00042 -0.00091 -0.00565 -0.00661 -0.04381 D18 3.08562 -0.00016 0.00204 -0.01065 -0.00851 3.07711 D19 -3.03765 -0.00025 -0.00367 0.01489 0.01106 -3.02659 D20 0.12818 -0.00024 0.00409 -0.01129 -0.00731 0.12086 D21 0.11651 0.00029 -0.00538 0.03496 0.02935 0.14586 D22 -3.00085 0.00030 0.00238 0.00878 0.01098 -2.98987 D23 -0.02422 0.00024 -0.00053 0.01099 0.01062 -0.01360 D24 3.14138 0.00028 0.00059 0.00113 0.00191 -3.13989 D25 3.13608 -0.00002 -0.00347 0.01594 0.01249 -3.13462 D26 0.01849 0.00001 -0.00235 0.00608 0.00379 0.02227 D27 0.00290 0.00030 0.00814 -0.04410 -0.03586 -0.03296 D28 -3.14132 0.00086 0.02151 0.00797 0.02965 -3.11166 D29 3.12008 0.00025 0.00699 -0.03413 -0.02705 3.09303 D30 -0.02414 0.00081 0.02036 0.01794 0.03846 0.01432 D31 0.07393 -0.00050 -0.01396 0.07153 0.05749 0.13142 D32 2.25403 0.00100 -0.01963 0.11199 0.09223 2.34625 D33 -2.11862 0.00041 -0.01857 0.09519 0.07647 -2.04215 D34 -3.06511 -0.00104 -0.02692 0.02090 -0.00586 -3.07098 D35 -0.88502 0.00045 -0.03260 0.06136 0.02887 -0.85615 D36 1.02552 -0.00013 -0.03154 0.04455 0.01311 1.03864 D37 -0.13625 0.00015 0.01259 -0.06765 -0.05518 -0.19143 D38 2.98215 0.00014 0.00525 -0.04274 -0.03762 2.94453 D39 -2.35910 -0.00069 0.01720 -0.10212 -0.08504 -2.44414 D40 0.75930 -0.00071 0.00986 -0.07721 -0.06748 0.69182 D41 2.05925 -0.00055 0.01743 -0.09083 -0.07345 1.98580 D42 -1.10554 -0.00056 0.01009 -0.06593 -0.05589 -1.16143 D43 -0.08578 0.00081 -0.00486 0.11740 0.11256 0.02677 D44 3.07468 -0.00132 -0.00808 0.08453 0.07646 -3.13204 D45 2.19674 0.00208 -0.00837 0.14835 0.14000 2.33673 D46 -0.92598 -0.00006 -0.01160 0.11548 0.10390 -0.82209 D47 -2.10479 0.00143 -0.00722 0.13462 0.12738 -1.97742 D48 1.05567 -0.00071 -0.01044 0.10174 0.09128 1.14695 Item Value Threshold Converged? Maximum Force 0.009923 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.292331 0.001800 NO RMS Displacement 0.054216 0.001200 NO Predicted change in Energy=-1.029142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036628 -0.089053 -0.025992 2 6 0 0.025589 -0.234062 1.469080 3 7 0 1.255479 0.111648 2.052403 4 6 0 1.427089 0.176294 3.429346 5 6 0 2.333440 1.090292 3.996583 6 6 0 2.543880 1.217687 5.388922 7 6 0 1.835863 0.438513 6.262156 8 6 0 0.834319 -0.492053 5.734476 9 6 0 0.747628 -0.672806 4.283822 10 1 0 0.144022 -1.488453 3.912817 11 7 0 0.935839 -1.967758 6.416144 12 8 0 1.778454 -2.094850 7.264854 13 8 0 0.133835 -2.758294 5.997056 14 1 0 -0.160699 -0.198620 6.111025 15 1 0 1.950701 0.527595 7.335093 16 1 0 3.258919 1.947108 5.747148 17 1 0 2.918022 1.720444 3.332835 18 1 0 1.967203 0.515740 1.460253 19 8 0 -0.896023 -0.586569 2.170192 20 1 0 -1.029132 -0.372596 -0.363955 21 1 0 0.166086 0.942301 -0.325631 22 1 0 0.707062 -0.732537 -0.502645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503376 0.000000 3 N 2.455514 1.404426 0.000000 4 C 3.761946 2.444430 1.389101 0.000000 5 C 4.815515 3.669927 2.428905 1.406635 0.000000 6 C 6.139045 4.880013 3.743749 2.484282 1.413903 7 C 6.582199 5.167497 4.262124 2.874137 2.409402 8 C 5.839858 4.349046 3.754929 2.472182 2.787732 9 C 4.419312 2.938811 2.419196 1.383028 2.388686 10 H 4.183918 2.749431 2.693845 2.156707 3.383858 11 N 6.780585 5.320497 4.844412 3.709345 4.142370 12 O 7.776514 6.334513 5.684345 4.471316 4.597253 13 O 6.590221 5.185174 5.005491 4.108217 4.863309 14 H 6.139248 4.645816 4.309784 3.138954 3.514668 15 H 7.649529 6.220633 5.344451 3.956316 3.407163 16 H 6.952390 5.789110 4.586265 3.444356 2.157573 17 H 4.825552 3.957252 2.644196 2.148626 1.085996 18 H 2.567107 2.081381 1.010189 2.069849 2.626254 19 O 2.410250 1.210449 2.265026 2.750323 4.071486 20 H 1.086131 2.119350 3.360465 4.552300 5.697475 21 H 1.092962 2.150479 2.744414 4.034446 4.837444 22 H 1.092861 2.144897 2.746212 4.099386 5.119655 6 7 8 9 10 6 C 0.000000 7 C 1.367822 0.000000 8 C 2.442380 1.465432 0.000000 9 C 2.832265 2.516563 1.464439 0.000000 10 H 3.906584 3.477774 2.188095 1.080401 0.000000 11 N 3.713225 2.573693 1.628706 2.501823 2.668961 12 O 3.883027 2.725183 2.408818 3.459965 3.778257 13 O 4.688984 3.631357 2.386519 2.767883 2.440625 14 H 3.137213 2.101200 1.103609 2.094894 2.566835 15 H 2.148411 1.082736 2.201810 3.492649 4.363543 16 H 1.082434 2.136863 3.439238 3.913036 4.987027 17 H 2.149474 3.375698 3.873608 3.367881 4.281176 18 H 4.032335 4.804319 4.535201 3.297354 3.654565 19 O 5.044650 5.025750 3.963222 2.678891 2.220772 20 H 6.956364 7.264395 6.377897 4.984860 4.572986 21 H 6.195632 6.814756 6.263290 4.918721 4.886051 22 H 6.472081 6.957591 6.243052 4.787011 4.514945 11 12 13 14 15 11 N 0.000000 12 O 1.202688 0.000000 13 O 1.201579 2.179963 0.000000 14 H 2.103650 2.947426 2.579083 0.000000 15 H 2.846260 2.629034 3.986027 2.546320 0.000000 16 H 4.601134 4.564278 5.654151 4.053437 2.499604 17 H 5.199872 5.596057 5.908372 4.569428 4.286801 18 H 5.638468 6.367432 5.887539 5.164103 5.874874 19 O 4.826127 5.948387 4.519058 4.027576 6.001783 20 H 7.237084 8.309477 6.892496 6.535273 8.304521 21 H 7.383257 8.333035 7.326105 6.545153 7.876771 22 H 7.031909 7.958505 6.832158 6.691689 8.035216 16 17 18 19 20 16 H 0.000000 17 H 2.448774 0.000000 18 H 4.700512 2.421142 0.000000 19 O 6.039675 4.606624 3.149152 0.000000 20 H 7.817543 5.798887 3.618688 2.546645 0.000000 21 H 6.888679 4.643601 2.572034 3.113624 1.777349 22 H 7.263083 5.061261 2.645585 3.120135 1.778529 21 22 21 H 0.000000 22 H 1.768918 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259854 -0.497973 -0.239727 2 6 0 -2.788389 -0.508611 0.068192 3 7 0 -2.053165 0.549435 -0.490732 4 6 0 -0.717068 0.765801 -0.178270 5 6 0 -0.185704 2.068152 -0.165665 6 6 0 1.159586 2.358421 0.158466 7 6 0 2.015388 1.346740 0.497644 8 6 0 1.505808 -0.025863 0.559142 9 6 0 0.141706 -0.283806 0.093015 10 1 0 -0.161260 -1.313054 -0.033973 11 7 0 2.494525 -1.090246 -0.177207 12 8 0 3.505199 -0.631260 -0.640164 13 8 0 2.099521 -2.224793 -0.153380 14 1 0 1.598029 -0.396041 1.594717 15 1 0 3.044304 1.533978 0.777982 16 1 0 1.491751 3.388566 0.147026 17 1 0 -0.834813 2.895594 -0.436562 18 1 0 -2.559246 1.281541 -0.968628 19 8 0 -2.232440 -1.325611 0.767205 20 1 0 -4.725417 -1.349650 0.247695 21 1 0 -4.725884 0.423072 0.119521 22 1 0 -4.424064 -0.562185 -1.318271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4392225 0.4937945 0.3872326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.7409140336 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= 405 RedAO= T EigKep= 1.88D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000878 0.000265 -0.002135 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.240637541 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0038 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 0.000517981 -0.001447563 0.000155610 2 6 -0.001181709 0.003958478 -0.000045655 3 7 0.001433077 -0.000811275 0.000777550 4 6 -0.000437145 0.000012643 -0.001223564 5 6 0.000757700 0.000202434 0.001979164 6 6 -0.004036727 -0.005172294 0.002952366 7 6 0.001713418 0.007378336 -0.004520958 8 6 0.005517197 -0.006878623 -0.000541848 9 6 -0.002352254 0.001052210 0.000900616 10 1 0.000705540 0.000218498 0.000410928 11 7 -0.001418468 0.004642143 -0.001756119 12 8 -0.000300008 -0.001034351 0.001173331 13 8 0.000494875 -0.001786944 0.000629013 14 1 -0.000438609 0.001338160 0.000466029 15 1 0.000318419 0.000019587 -0.000469276 16 1 0.000124911 -0.000608809 0.000266703 17 1 -0.000102254 0.000174072 0.000089855 18 1 -0.000158936 0.000306913 0.000086460 19 8 -0.000961645 -0.001410646 -0.001369350 20 1 -0.000229157 -0.000148627 -0.000167129 21 1 -0.000002610 0.000052646 0.000406317 22 1 0.000036406 -0.000056991 -0.000200045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007378336 RMS 0.002081892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008183087 RMS 0.001229108 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.86D-04 DEPred=-1.03D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.0182D+00 1.1587D+00 Trust test= 7.64D-01 RLast= 3.86D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00384 0.00496 0.00548 0.01152 Eigenvalues --- 0.01474 0.01518 0.01547 0.01805 0.01954 Eigenvalues --- 0.02333 0.02710 0.02760 0.03174 0.03292 Eigenvalues --- 0.05438 0.07098 0.07226 0.07401 0.07512 Eigenvalues --- 0.14565 0.15909 0.15938 0.15977 0.15997 Eigenvalues --- 0.16001 0.16102 0.16178 0.17351 0.20278 Eigenvalues --- 0.21191 0.21853 0.22345 0.23306 0.24549 Eigenvalues --- 0.24907 0.24968 0.25687 0.26295 0.27050 Eigenvalues --- 0.30476 0.30692 0.31826 0.32179 0.32208 Eigenvalues --- 0.32276 0.33251 0.33346 0.33439 0.34655 Eigenvalues --- 0.42311 0.44529 0.45375 0.48660 0.52528 Eigenvalues --- 0.53087 0.58745 0.93376 0.94655 1.00661 RFO step: Lambda=-1.18151514D-03 EMin= 1.72302223D-03 Quartic linear search produced a step of -0.11041. Iteration 1 RMS(Cart)= 0.05294720 RMS(Int)= 0.00290217 Iteration 2 RMS(Cart)= 0.00313316 RMS(Int)= 0.00018644 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00018630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84097 -0.00036 -0.00006 -0.00015 -0.00021 2.84076 R2 2.05249 0.00030 0.00019 0.00094 0.00113 2.05362 R3 2.06540 -0.00006 0.00009 0.00034 0.00042 2.06582 R4 2.06521 0.00015 0.00018 0.00024 0.00042 2.06562 R5 2.65398 0.00187 -0.00029 0.00507 0.00478 2.65876 R6 2.28742 0.00035 0.00022 -0.00148 -0.00126 2.28616 R7 2.62502 0.00040 0.00007 0.00085 0.00092 2.62594 R8 1.90898 -0.00004 0.00004 0.00010 0.00014 1.90912 R9 2.65816 0.00035 -0.00011 -0.00240 -0.00264 2.65552 R10 2.61354 0.00080 -0.00069 0.00557 0.00490 2.61845 R11 2.67189 -0.00187 -0.00022 -0.00392 -0.00428 2.66761 R12 2.05224 -0.00001 0.00005 0.00049 0.00053 2.05277 R13 2.58481 -0.00818 -0.00421 0.00520 0.00096 2.58577 R14 2.04550 -0.00024 -0.00007 0.00070 0.00063 2.04613 R15 2.76926 0.00018 0.00082 -0.00079 0.00015 2.76941 R16 2.04607 -0.00043 -0.00006 -0.00038 -0.00044 2.04563 R17 2.76739 -0.00005 0.00079 -0.00514 -0.00421 2.76317 R18 3.07781 -0.00171 -0.00021 -0.00308 -0.00330 3.07451 R19 2.08552 0.00091 -0.00054 0.00688 0.00634 2.09186 R20 2.04166 -0.00070 0.00007 -0.00126 -0.00119 2.04048 R21 2.27275 0.00073 0.00057 -0.00327 -0.00269 2.27006 R22 2.27066 0.00063 0.00049 -0.00176 -0.00128 2.26938 A1 1.89872 0.00016 0.00020 0.00075 0.00096 1.89968 A2 1.93476 -0.00067 -0.00039 -0.00126 -0.00165 1.93311 A3 1.92707 0.00032 0.00016 0.00037 0.00052 1.92759 A4 1.90765 0.00018 0.00005 -0.00024 -0.00019 1.90747 A5 1.90966 -0.00014 -0.00008 -0.00020 -0.00028 1.90938 A6 1.88581 0.00015 0.00006 0.00057 0.00063 1.88644 A7 2.01037 -0.00124 0.00022 -0.00634 -0.00610 2.00427 A8 2.18047 -0.00142 -0.00045 -0.00387 -0.00430 2.17616 A9 2.09194 0.00269 0.00012 0.01067 0.01081 2.10274 A10 2.13099 0.00377 -0.00071 0.02099 0.02027 2.15127 A11 2.06234 -0.00189 0.00071 -0.01195 -0.01125 2.05109 A12 2.06621 -0.00184 0.00027 -0.01202 -0.01176 2.05444 A13 2.10548 -0.00172 0.00016 -0.00937 -0.00931 2.09617 A14 2.12135 0.00309 -0.00018 0.01192 0.01163 2.13298 A15 2.05594 -0.00138 0.00006 -0.00346 -0.00361 2.05233 A16 2.15502 0.00054 -0.00004 0.00202 0.00176 2.15678 A17 2.06850 -0.00017 -0.00005 0.00010 0.00016 2.06866 A18 2.05948 -0.00036 0.00009 -0.00218 -0.00198 2.05750 A19 2.09475 0.00111 0.00024 0.00243 0.00254 2.09729 A20 2.07708 -0.00016 0.00014 -0.00082 -0.00062 2.07646 A21 2.11125 -0.00095 -0.00040 -0.00170 -0.00205 2.10920 A22 2.07787 0.00090 0.00119 -0.00457 -0.00387 2.07400 A23 2.13042 -0.00077 -0.00098 0.00486 0.00319 2.13361 A24 2.07323 -0.00010 -0.00003 0.00304 0.00233 2.07556 A25 2.06636 -0.00020 -0.00079 0.00599 0.00453 2.07090 A26 1.96281 -0.00009 -0.00081 0.01697 0.01551 1.97832 A27 1.90128 -0.00060 0.00110 -0.02632 -0.02536 1.87592 A28 1.88226 0.00156 -0.00163 0.03120 0.02904 1.91129 A29 1.89382 -0.00048 0.00125 -0.02332 -0.02219 1.87163 A30 1.72572 -0.00022 0.00129 -0.00916 -0.00744 1.71828 A31 2.10268 -0.00083 0.00004 -0.00055 -0.00031 2.10236 A32 2.12446 0.00059 0.00043 -0.00165 -0.00131 2.12315 A33 2.05603 0.00024 -0.00050 0.00219 0.00159 2.05762 A34 2.02057 0.00046 0.00008 -0.00191 -0.00188 2.01870 A35 1.99164 0.00183 0.00047 0.00359 0.00401 1.99565 A36 2.27081 -0.00230 -0.00056 -0.00213 -0.00273 2.26808 D1 -3.13227 -0.00054 -0.00482 -0.01212 -0.01690 3.13402 D2 -0.02182 0.00062 0.00481 0.00529 0.01006 -0.01176 D3 -1.03418 -0.00063 -0.00487 -0.01271 -0.01753 -1.05171 D4 2.07627 0.00053 0.00477 0.00470 0.00943 2.08570 D5 1.05507 -0.00067 -0.00494 -0.01257 -0.01747 1.03759 D6 -2.11767 0.00049 0.00469 0.00484 0.00949 -2.10818 D7 3.01293 0.00068 0.00496 0.01388 0.01890 3.03183 D8 0.10714 0.00078 0.00352 0.03029 0.03387 0.14100 D9 -0.09923 -0.00034 -0.00417 -0.00231 -0.00654 -0.10577 D10 -3.00502 -0.00024 -0.00561 0.01409 0.00842 -2.99660 D11 -2.59035 0.00007 0.00390 -0.01702 -0.01317 -2.60352 D12 0.58297 0.00045 0.00182 0.01750 0.01936 0.60233 D13 0.31494 -0.00003 0.00539 -0.03343 -0.02808 0.28686 D14 -2.79493 0.00035 0.00332 0.00108 0.00445 -2.79048 D15 3.12834 -0.00018 -0.00127 0.01041 0.00899 3.13733 D16 -0.03392 0.00010 -0.00106 0.00672 0.00548 -0.02845 D17 -0.04381 -0.00048 0.00073 -0.02256 -0.02178 -0.06559 D18 3.07711 -0.00019 0.00094 -0.02625 -0.02530 3.05181 D19 -3.02659 -0.00049 -0.00122 -0.01163 -0.01297 -3.03956 D20 0.12086 -0.00012 0.00081 -0.00854 -0.00785 0.11302 D21 0.14586 -0.00011 -0.00324 0.02206 0.01889 0.16475 D22 -2.98987 0.00026 -0.00121 0.02515 0.02401 -2.96586 D23 -0.01360 -0.00005 -0.00117 -0.01658 -0.01787 -0.03147 D24 -3.13989 0.00017 -0.00021 -0.00987 -0.01018 3.13312 D25 -3.13462 -0.00033 -0.00138 -0.01293 -0.01440 3.13416 D26 0.02227 -0.00012 -0.00042 -0.00622 -0.00671 0.01557 D27 -0.03296 0.00098 0.00396 0.05383 0.05771 0.02475 D28 -3.11166 0.00037 -0.00327 -0.00890 -0.01225 -3.12392 D29 3.09303 0.00077 0.00299 0.04698 0.04989 -3.14027 D30 0.01432 0.00016 -0.00425 -0.01574 -0.02008 -0.00576 D31 0.13142 -0.00137 -0.00635 -0.05246 -0.05871 0.07271 D32 2.34625 0.00064 -0.01018 0.01549 0.00536 2.35162 D33 -2.04215 -0.00000 -0.00844 -0.00144 -0.00997 -2.05212 D34 -3.07098 -0.00080 0.00065 0.00827 0.00893 -3.06204 D35 -0.85615 0.00120 -0.00319 0.07622 0.07301 -0.78314 D36 1.03864 0.00056 -0.00145 0.05929 0.05767 1.09631 D37 -0.19143 0.00101 0.00609 0.01361 0.01972 -0.17171 D38 2.94453 0.00065 0.00415 0.01062 0.01478 2.95931 D39 -2.44414 -0.00018 0.00939 -0.04551 -0.03630 -2.48044 D40 0.69182 -0.00054 0.00745 -0.04850 -0.04124 0.65058 D41 1.98580 -0.00041 0.00811 -0.03878 -0.03051 1.95529 D42 -1.16143 -0.00077 0.00617 -0.04177 -0.03545 -1.19688 D43 0.02677 -0.00012 -0.01243 0.14369 0.13093 0.15770 D44 -3.13204 -0.00033 -0.00844 0.11922 0.11045 -3.02159 D45 2.33673 0.00086 -0.01546 0.19220 0.17708 2.51381 D46 -0.82209 0.00065 -0.01147 0.16773 0.15660 -0.66548 D47 -1.97742 0.00072 -0.01406 0.17240 0.15833 -1.81909 D48 1.14695 0.00051 -0.01008 0.14793 0.13785 1.28480 Item Value Threshold Converged? Maximum Force 0.008183 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.295019 0.001800 NO RMS Displacement 0.052758 0.001200 NO Predicted change in Energy=-7.193771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028057 -0.074767 -0.047707 2 6 0 -0.004094 -0.216292 1.448691 3 7 0 1.219279 0.123409 2.054898 4 6 0 1.397992 0.178956 3.431826 5 6 0 2.320680 1.081853 3.986908 6 6 0 2.556819 1.203173 5.373355 7 6 0 1.844594 0.443710 6.261206 8 6 0 0.862219 -0.512935 5.744012 9 6 0 0.746278 -0.685502 4.296658 10 1 0 0.149145 -1.508021 3.932232 11 7 0 0.943485 -1.971466 6.460310 12 8 0 1.661447 -2.039983 7.420971 13 8 0 0.237809 -2.806759 5.963845 14 1 0 -0.132491 -0.203172 6.118135 15 1 0 1.986750 0.521024 7.331543 16 1 0 3.291628 1.919118 5.719563 17 1 0 2.902105 1.707622 3.315819 18 1 0 1.927590 0.546403 1.471798 19 8 0 -0.940207 -0.585179 2.120398 20 1 0 -1.009049 -0.367528 -0.412293 21 1 0 0.173169 0.958526 -0.342450 22 1 0 0.733860 -0.712221 -0.503734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503267 0.000000 3 N 2.452767 1.406955 0.000000 4 C 3.768970 2.460668 1.389588 0.000000 5 C 4.809621 3.678627 2.421644 1.405238 0.000000 6 C 6.140247 4.896544 3.737253 2.482225 1.411636 7 C 6.601365 5.197455 4.264579 2.876619 2.409630 8 C 5.876103 4.391841 3.760583 2.472239 2.785296 9 C 4.454896 2.982303 2.429723 1.385623 2.387097 10 H 4.233856 2.803573 2.707606 2.157756 3.380236 11 N 6.848040 5.393966 4.885920 3.742005 4.163789 12 O 7.905545 6.462816 5.802630 4.572349 4.687562 13 O 6.608572 5.211108 4.982873 4.083091 4.834039 14 H 6.168063 4.671227 4.294628 3.115229 3.494491 15 H 7.672532 6.254201 5.346970 3.958717 3.407729 16 H 6.946746 5.801905 4.577004 3.442058 2.155422 17 H 4.803755 3.953935 2.632785 2.147705 1.086279 18 H 2.553292 2.076930 1.010265 2.063299 2.601347 19 O 2.406910 1.209784 2.273712 2.787637 4.110504 20 H 1.086728 2.120394 3.360580 4.568341 5.704452 21 H 1.093187 2.149373 2.745732 4.043895 4.834290 22 H 1.093081 2.145341 2.735052 4.089486 5.089456 6 7 8 9 10 6 C 0.000000 7 C 1.368330 0.000000 8 C 2.440099 1.465510 0.000000 9 C 2.829210 2.518107 1.462209 0.000000 10 H 3.901833 3.479643 2.186598 1.079773 0.000000 11 N 3.723258 2.585481 1.626960 2.524675 2.690155 12 O 3.938589 2.747240 2.404752 3.526114 3.839445 13 O 4.669693 3.638093 2.387434 2.745502 2.412888 14 H 3.124882 2.085135 1.106964 2.079100 2.561273 15 H 2.150536 1.082501 2.203156 3.493566 4.364530 16 H 1.082765 2.136379 3.437660 3.909924 4.981468 17 H 2.146426 3.375071 3.871450 3.366998 4.277746 18 H 4.006174 4.791227 4.528689 3.300443 3.665687 19 O 5.099915 5.095098 4.047782 2.755069 2.306744 20 H 6.975403 7.303216 6.436061 5.035524 4.638646 21 H 6.197748 6.831323 6.299604 4.955059 4.935316 22 H 6.444540 6.952288 6.252241 4.800482 4.544556 11 12 13 14 15 11 N 0.000000 12 O 1.201262 0.000000 13 O 1.200904 2.176673 0.000000 14 H 2.098017 2.879144 2.634311 0.000000 15 H 2.839005 2.583132 4.000441 2.547155 0.000000 16 H 4.604250 4.607251 5.631997 4.048155 2.501170 17 H 5.221082 5.695265 5.872831 4.551140 4.286248 18 H 5.673921 6.492525 5.854702 5.137533 5.860098 19 O 4.930003 6.081211 4.592953 4.096369 6.078388 20 H 7.322410 8.443262 6.939715 6.591044 8.350529 21 H 7.446864 8.454391 7.345128 6.571311 7.897510 22 H 7.080081 8.088530 6.816358 6.697675 8.030080 16 17 18 19 20 16 H 0.000000 17 H 2.444267 0.000000 18 H 4.667810 2.387158 0.000000 19 O 6.093761 4.631343 3.150464 0.000000 20 H 7.830978 5.788108 3.606788 2.542958 0.000000 21 H 6.884441 4.625060 2.557213 3.112596 1.777901 22 H 7.224648 5.014570 2.629040 3.115238 1.779018 21 22 21 H 0.000000 22 H 1.769684 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.285846 -0.483781 -0.248013 2 6 0 -2.821596 -0.512427 0.091048 3 7 0 -2.065709 0.536093 -0.464618 4 6 0 -0.726336 0.752341 -0.164168 5 6 0 -0.202072 2.056025 -0.179966 6 6 0 1.143969 2.359807 0.117702 7 6 0 2.009667 1.364030 0.480083 8 6 0 1.520952 -0.016977 0.521263 9 6 0 0.152374 -0.289735 0.084624 10 1 0 -0.140567 -1.320941 -0.044640 11 7 0 2.535702 -1.081125 -0.175064 12 8 0 3.614605 -0.648958 -0.478761 13 8 0 2.097232 -2.195256 -0.267940 14 1 0 1.608029 -0.369505 1.566974 15 1 0 3.044121 1.560960 0.730944 16 1 0 1.470627 3.391247 0.075189 17 1 0 -0.858747 2.875909 -0.456681 18 1 0 -2.568738 1.278742 -0.929451 19 8 0 -2.292204 -1.348912 0.786471 20 1 0 -4.771554 -1.335063 0.221437 21 1 0 -4.748696 0.439253 0.110924 22 1 0 -4.428160 -0.536069 -1.330528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4580071 0.4829297 0.3801185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3251437109 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= 405 RedAO= T EigKep= 1.90D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000232 0.001364 -0.001013 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.241166737 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0038 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 0.000326485 -0.000139306 -0.000254178 2 6 -0.001729707 -0.000151433 -0.000071477 3 7 0.000551716 0.000107100 0.001626410 4 6 -0.002161020 -0.002673080 -0.001691521 5 6 0.002297933 0.001221832 0.002733040 6 6 -0.004951860 -0.002377229 0.003754186 7 6 0.006524099 0.000546768 -0.005529392 8 6 0.000852806 -0.002117252 0.000163757 9 6 -0.000174271 0.001865391 -0.001856722 10 1 -0.000410402 -0.000020026 -0.000376051 11 7 -0.002056550 0.005346878 -0.001532818 12 8 0.001269878 -0.000347493 0.001731489 13 8 -0.000024853 -0.002096006 -0.000400374 14 1 -0.000582417 0.000387825 0.000414073 15 1 -0.000638407 0.000627069 -0.000334774 16 1 -0.000531331 -0.000189491 0.000296250 17 1 -0.000109327 -0.000057598 0.000120317 18 1 -0.000129420 0.000237762 -0.000023546 19 8 0.001632267 -0.000242668 0.001145698 20 1 0.000110298 0.000056751 0.000115104 21 1 -0.000039659 -0.000061982 -0.000014648 22 1 -0.000026258 0.000076188 -0.000014821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524099 RMS 0.001808702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007388537 RMS 0.001215575 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.29D-04 DEPred=-7.19D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.0182D+00 1.2172D+00 Trust test= 7.36D-01 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00425 0.00546 0.00567 0.01176 Eigenvalues --- 0.01494 0.01546 0.01723 0.01884 0.02065 Eigenvalues --- 0.02423 0.02714 0.02769 0.03026 0.03186 Eigenvalues --- 0.05481 0.07011 0.07232 0.07396 0.07530 Eigenvalues --- 0.14414 0.15911 0.15941 0.15990 0.16001 Eigenvalues --- 0.16007 0.16103 0.16225 0.17443 0.20353 Eigenvalues --- 0.21248 0.22021 0.23111 0.23217 0.24331 Eigenvalues --- 0.24911 0.24950 0.25890 0.26490 0.30073 Eigenvalues --- 0.30649 0.31697 0.32178 0.32180 0.32221 Eigenvalues --- 0.33055 0.33251 0.33381 0.34623 0.35154 Eigenvalues --- 0.36364 0.44316 0.44745 0.49317 0.51560 Eigenvalues --- 0.53617 0.59411 0.93345 0.94651 1.00790 RFO step: Lambda=-1.08341215D-03 EMin= 1.29232562D-03 Quartic linear search produced a step of -0.11258. Iteration 1 RMS(Cart)= 0.06182761 RMS(Int)= 0.00283266 Iteration 2 RMS(Cart)= 0.00378517 RMS(Int)= 0.00040636 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00040623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84076 0.00015 0.00002 -0.00033 -0.00030 2.84046 R2 2.05362 -0.00015 -0.00013 0.00040 0.00028 2.05389 R3 2.06582 -0.00006 -0.00005 -0.00007 -0.00012 2.06570 R4 2.06562 -0.00006 -0.00005 -0.00000 -0.00005 2.06557 R5 2.65876 -0.00051 -0.00054 0.00422 0.00369 2.66245 R6 2.28616 -0.00055 0.00014 -0.00132 -0.00117 2.28499 R7 2.62594 -0.00257 -0.00010 -0.00524 -0.00534 2.62060 R8 1.90912 0.00002 -0.00002 0.00009 0.00007 1.90920 R9 2.65552 0.00241 0.00030 0.00188 0.00190 2.65742 R10 2.61845 -0.00250 -0.00055 0.00223 0.00146 2.61991 R11 2.66761 -0.00132 0.00048 -0.00347 -0.00306 2.66455 R12 2.05277 -0.00017 -0.00006 -0.00014 -0.00020 2.05257 R13 2.58577 -0.00739 -0.00011 -0.02131 -0.02120 2.56457 R14 2.04613 -0.00039 -0.00007 -0.00046 -0.00053 2.04560 R15 2.76941 -0.00042 -0.00002 -0.00447 -0.00421 2.76520 R16 2.04563 -0.00037 0.00005 -0.00131 -0.00126 2.04437 R17 2.76317 -0.00017 0.00047 -0.00485 -0.00431 2.75886 R18 3.07451 -0.00273 0.00037 -0.00788 -0.00751 3.06700 R19 2.09186 0.00077 -0.00071 0.00723 0.00652 2.09838 R20 2.04048 0.00037 0.00013 -0.00060 -0.00047 2.04001 R21 2.27006 0.00216 0.00030 -0.00092 -0.00061 2.26944 R22 2.26938 0.00164 0.00014 -0.00004 0.00010 2.26948 A1 1.89968 -0.00012 -0.00011 0.00003 -0.00008 1.89960 A2 1.93311 0.00005 0.00019 -0.00166 -0.00147 1.93164 A3 1.92759 0.00009 -0.00006 0.00106 0.00100 1.92859 A4 1.90747 -0.00000 0.00002 -0.00008 -0.00006 1.90741 A5 1.90938 0.00003 0.00003 0.00022 0.00025 1.90962 A6 1.88644 -0.00004 -0.00007 0.00044 0.00037 1.88682 A7 2.00427 0.00091 0.00069 -0.00260 -0.00221 2.00206 A8 2.17616 0.00163 0.00048 0.00142 0.00160 2.17776 A9 2.10274 -0.00254 -0.00122 0.00136 -0.00016 2.10258 A10 2.15127 -0.00361 -0.00228 0.00508 0.00280 2.15407 A11 2.05109 0.00187 0.00127 -0.00281 -0.00155 2.04954 A12 2.05444 0.00171 0.00132 -0.00271 -0.00139 2.05305 A13 2.09617 0.00241 0.00105 -0.00085 0.00033 2.09651 A14 2.13298 -0.00223 -0.00131 0.00380 0.00264 2.13561 A15 2.05233 -0.00016 0.00041 -0.00291 -0.00275 2.04958 A16 2.15678 -0.00043 -0.00020 0.00006 -0.00023 2.15655 A17 2.06866 0.00024 -0.00002 0.00056 0.00057 2.06923 A18 2.05750 0.00019 0.00022 -0.00047 -0.00022 2.05728 A19 2.09729 0.00024 -0.00029 0.00301 0.00311 2.10040 A20 2.07646 0.00032 0.00007 -0.00059 -0.00077 2.07569 A21 2.10920 -0.00056 0.00023 -0.00210 -0.00212 2.10708 A22 2.07400 0.00148 0.00044 0.00069 -0.00029 2.07370 A23 2.13361 -0.00078 -0.00036 0.00106 -0.00190 2.13171 A24 2.07556 -0.00069 -0.00026 -0.00103 -0.00387 2.07169 A25 2.07090 -0.00016 -0.00051 0.00227 0.00175 2.07265 A26 1.97832 -0.00132 -0.00175 0.00945 0.00714 1.98546 A27 1.87592 0.00019 0.00285 -0.02049 -0.01781 1.85811 A28 1.91129 0.00167 -0.00327 0.03225 0.02855 1.93985 A29 1.87163 -0.00013 0.00250 -0.01966 -0.01721 1.85441 A30 1.71828 -0.00028 0.00084 -0.01137 -0.01026 1.70802 A31 2.10236 -0.00097 0.00004 -0.00527 -0.00519 2.09717 A32 2.12315 0.00021 0.00015 0.00041 0.00048 2.12363 A33 2.05762 0.00075 -0.00018 0.00501 0.00475 2.06237 A34 2.01870 -0.00051 0.00021 -0.00308 -0.00290 2.01579 A35 1.99565 0.00155 -0.00045 0.00777 0.00728 2.00293 A36 2.26808 -0.00101 0.00031 -0.00541 -0.00513 2.26295 D1 3.13402 -0.00016 0.00190 -0.02856 -0.02667 3.10735 D2 -0.01176 0.00018 -0.00113 0.02117 0.02005 0.00829 D3 -1.05171 -0.00021 0.00197 -0.02966 -0.02770 -1.07941 D4 2.08570 0.00013 -0.00106 0.02007 0.01902 2.10472 D5 1.03759 -0.00017 0.00197 -0.02949 -0.02754 1.01006 D6 -2.10818 0.00016 -0.00107 0.02024 0.01918 -2.08900 D7 3.03183 0.00005 -0.00213 0.02591 0.02376 3.05559 D8 0.14100 -0.00012 -0.00381 0.02845 0.02461 0.16562 D9 -0.10577 -0.00028 0.00074 -0.02153 -0.02077 -0.12654 D10 -2.99660 -0.00046 -0.00095 -0.01899 -0.01991 -3.01651 D11 -2.60352 -0.00068 0.00148 -0.04271 -0.04123 -2.64475 D12 0.60233 -0.00111 -0.00218 -0.04335 -0.04553 0.55680 D13 0.28686 -0.00049 0.00316 -0.04527 -0.04211 0.24476 D14 -2.79048 -0.00092 -0.00050 -0.04590 -0.04640 -2.83688 D15 3.13733 -0.00021 -0.00101 0.00089 -0.00007 3.13727 D16 -0.02845 -0.00004 -0.00062 0.00792 0.00735 -0.02110 D17 -0.06559 0.00011 0.00245 0.00174 0.00421 -0.06138 D18 3.05181 0.00028 0.00285 0.00877 0.01163 3.06344 D19 -3.03956 0.00025 0.00146 0.00559 0.00709 -3.03247 D20 0.11302 0.00011 0.00088 -0.01136 -0.01043 0.10259 D21 0.16475 -0.00026 -0.00213 0.00491 0.00280 0.16755 D22 -2.96586 -0.00040 -0.00270 -0.01204 -0.01472 -2.98058 D23 -0.03147 0.00024 0.00201 0.02054 0.02257 -0.00890 D24 3.13312 0.00026 0.00115 0.00487 0.00602 3.13914 D25 3.13416 0.00007 0.00162 0.01354 0.01519 -3.13383 D26 0.01557 0.00009 0.00076 -0.00213 -0.00136 0.01421 D27 0.02475 -0.00064 -0.00650 -0.04787 -0.05434 -0.02958 D28 -3.12392 0.00056 0.00138 0.07130 0.07269 -3.05123 D29 -3.14027 -0.00065 -0.00562 -0.03188 -0.03747 3.10545 D30 -0.00576 0.00055 0.00226 0.08729 0.08956 0.08380 D31 0.07271 0.00065 0.00661 0.05459 0.06127 0.13398 D32 2.35162 0.00161 -0.00060 0.11691 0.11619 2.46780 D33 -2.05212 0.00077 0.00112 0.09651 0.09750 -1.95462 D34 -3.06204 -0.00051 -0.00101 -0.06056 -0.06134 -3.12339 D35 -0.78314 0.00045 -0.00822 0.00175 -0.00643 -0.78956 D36 1.09631 -0.00038 -0.00649 -0.01864 -0.02511 1.07120 D37 -0.17171 -0.00017 -0.00222 -0.03306 -0.03528 -0.20699 D38 2.95931 -0.00004 -0.00166 -0.01675 -0.01840 2.94091 D39 -2.48044 0.00020 0.00409 -0.08366 -0.07972 -2.56015 D40 0.65058 0.00033 0.00464 -0.06736 -0.06283 0.58775 D41 1.95529 -0.00013 0.00343 -0.07535 -0.07178 1.88351 D42 -1.19688 -0.00000 0.00399 -0.05904 -0.05489 -1.25177 D43 0.15770 -0.00021 -0.01474 0.13874 0.12371 0.28141 D44 -3.02159 0.00037 -0.01243 0.12080 0.10808 -2.91352 D45 2.51381 -0.00007 -0.01993 0.18192 0.16229 2.67610 D46 -0.66548 0.00052 -0.01763 0.16398 0.14666 -0.51883 D47 -1.81909 0.00017 -0.01782 0.16494 0.14710 -1.67199 D48 1.28480 0.00076 -0.01552 0.14700 0.13146 1.41626 Item Value Threshold Converged? Maximum Force 0.007389 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.361488 0.001800 NO RMS Displacement 0.061461 0.001200 NO Predicted change in Energy=-6.761357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039841 -0.078779 -0.044998 2 6 0 -0.004545 -0.226987 1.450366 3 7 0 1.209837 0.158331 2.051885 4 6 0 1.406201 0.189671 3.424317 5 6 0 2.329128 1.090579 3.984756 6 6 0 2.582005 1.187437 5.368528 7 6 0 1.914383 0.394674 6.244631 8 6 0 0.904916 -0.531249 5.730010 9 6 0 0.771043 -0.692152 4.285165 10 1 0 0.164508 -1.505797 3.917101 11 7 0 0.892017 -1.968986 6.482889 12 8 0 1.470156 -2.006879 7.534826 13 8 0 0.254036 -2.821715 5.927795 14 1 0 -0.076601 -0.160557 6.093643 15 1 0 2.024433 0.500430 7.315645 16 1 0 3.311054 1.907020 5.718475 17 1 0 2.891494 1.739028 3.319155 18 1 0 1.887789 0.630827 1.470643 19 8 0 -0.904507 -0.678142 2.120143 20 1 0 -1.000209 -0.433168 -0.410234 21 1 0 0.091896 0.967644 -0.332332 22 1 0 0.761758 -0.661264 -0.506428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503106 0.000000 3 N 2.452516 1.408906 0.000000 4 C 3.768189 2.461765 1.386762 0.000000 5 C 4.818541 3.688515 2.420308 1.406244 0.000000 6 C 6.146841 4.903349 3.733903 2.481534 1.410019 7 C 6.603226 5.201319 4.258094 2.873056 2.400694 8 C 5.869244 4.385778 3.754611 2.467233 2.775720 9 C 4.447929 2.975567 2.429691 1.386397 2.386630 10 H 4.216203 2.783651 2.709440 2.158529 3.381024 11 N 6.859632 5.400432 4.925473 3.778763 4.203201 12 O 7.965639 6.508718 5.900724 4.661031 4.789058 13 O 6.579082 5.181394 4.981657 4.082075 4.836058 14 H 6.139296 4.644311 4.253518 3.073543 3.435154 15 H 7.666537 6.248790 5.337393 3.952369 3.396459 16 H 6.956258 5.810674 4.573501 3.441063 2.153262 17 H 4.818161 3.967950 2.632973 2.148874 1.086171 18 H 2.552737 2.077782 1.010304 2.059948 2.593630 19 O 2.407223 1.209163 2.274817 2.791655 4.130563 20 H 1.086874 2.120305 3.360983 4.569740 5.720335 21 H 1.093122 2.148129 2.754863 4.055250 4.863905 22 H 1.093054 2.145894 2.723505 4.073101 5.069156 6 7 8 9 10 6 C 0.000000 7 C 1.357110 0.000000 8 C 2.428411 1.463282 0.000000 9 C 2.825971 2.515537 1.459928 0.000000 10 H 3.899288 3.477248 2.187370 1.079525 0.000000 11 N 3.749782 2.586289 1.622984 2.544589 2.706858 12 O 4.016555 2.762137 2.398820 3.574572 3.878625 13 O 4.669639 3.633497 2.389351 2.738717 2.404693 14 H 3.067746 2.072462 1.110414 2.066806 2.570046 15 H 2.138721 1.081835 2.198163 3.489563 4.362840 16 H 1.082485 2.124787 3.425608 3.906626 4.979259 17 H 2.144754 3.364587 3.861720 3.367510 4.280523 18 H 3.998157 4.779900 4.523126 3.304380 3.676957 19 O 5.117437 5.109646 4.040635 2.737697 2.248747 20 H 6.989472 7.312141 6.429753 5.025055 4.607920 21 H 6.224850 6.848810 6.297593 4.953528 4.917404 22 H 6.422314 6.929672 6.239436 4.791701 4.542857 11 12 13 14 15 11 N 0.000000 12 O 1.200938 0.000000 13 O 1.200956 2.173811 0.000000 14 H 2.088097 2.806844 2.686743 0.000000 15 H 2.841455 2.577181 4.012117 2.518837 0.000000 16 H 4.632439 4.691124 5.634724 3.986457 2.486934 17 H 5.268443 5.815833 5.878909 4.485064 4.272921 18 H 5.733515 6.626177 5.869872 5.085002 5.848053 19 O 4.891557 6.059980 4.520546 4.091701 6.079553 20 H 7.311252 8.467777 6.888316 6.574784 8.349208 21 H 7.463995 8.522885 7.319476 6.526437 7.902186 22 H 7.111797 8.183782 6.806215 6.671918 8.008041 16 17 18 19 20 16 H 0.000000 17 H 2.441514 0.000000 18 H 4.658157 2.377505 0.000000 19 O 6.115718 4.657248 3.151533 0.000000 20 H 7.850130 5.811379 3.606981 2.544009 0.000000 21 H 6.917924 4.665419 2.566981 3.117061 1.777931 22 H 7.200307 4.993222 2.616535 3.110563 1.779271 21 22 21 H 0.000000 22 H 1.769849 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288695 -0.507135 -0.205241 2 6 0 -2.818632 -0.527921 0.107505 3 7 0 -2.089577 0.557760 -0.416700 4 6 0 -0.744400 0.771459 -0.156046 5 6 0 -0.221800 2.076927 -0.168845 6 6 0 1.131163 2.377532 0.090539 7 6 0 2.010094 1.385580 0.382534 8 6 0 1.519910 0.008988 0.459404 9 6 0 0.145325 -0.270668 0.054805 10 1 0 -0.150381 -1.301793 -0.066494 11 7 0 2.546304 -1.086043 -0.158253 12 8 0 3.673677 -0.704751 -0.319185 13 8 0 2.073835 -2.176415 -0.331908 14 1 0 1.597905 -0.293768 1.524896 15 1 0 3.034024 1.589039 0.666327 16 1 0 1.453485 3.410423 0.058626 17 1 0 -0.888734 2.900920 -0.405490 18 1 0 -2.615591 1.320212 -0.820049 19 8 0 -2.255561 -1.407405 0.717040 20 1 0 -4.748865 -1.399147 0.211717 21 1 0 -4.762481 0.378676 0.225783 22 1 0 -4.449848 -0.486581 -1.286155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4562065 0.4835085 0.3767254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.1885053776 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= 405 RedAO= T EigKep= 1.84D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000765 -0.000425 -0.001672 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.241459702 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0037 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 -0.000657985 0.001743321 -0.000052881 2 6 0.001663528 -0.005699868 -0.001005473 3 7 -0.000775309 0.001360125 0.000596306 4 6 -0.001733660 -0.002034909 -0.000407881 5 6 0.002060976 0.001137949 0.001179558 6 6 0.003174832 0.001290557 -0.002957447 7 6 -0.005088066 0.001416428 0.003188207 8 6 -0.000111550 -0.004734226 0.000676246 9 6 0.000226752 0.000746765 -0.000958804 10 1 -0.000072060 -0.000303875 -0.000226137 11 7 -0.002467140 0.005496835 -0.002662310 12 8 0.002471636 0.000598245 0.002438973 13 8 -0.000365098 -0.002437121 -0.001541725 14 1 0.000338985 0.000656698 0.000323617 15 1 0.001964309 -0.002052622 0.000320622 16 1 -0.000381865 0.000253778 0.000148404 17 1 -0.000173811 0.000027326 0.000001751 18 1 -0.000141422 0.000218010 -0.000038028 19 8 -0.000035332 0.002103940 0.000961821 20 1 0.000153374 0.000180715 0.000132355 21 1 -0.000039351 -0.000003797 -0.000465673 22 1 -0.000011742 0.000035725 0.000348498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699868 RMS 0.001821947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004057050 RMS 0.000919773 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.93D-04 DEPred=-6.76D-04 R= 4.33D-01 Trust test= 4.33D-01 RLast= 4.47D-01 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00482 0.00548 0.01026 0.01254 Eigenvalues --- 0.01503 0.01547 0.01825 0.01904 0.02081 Eigenvalues --- 0.02356 0.02709 0.02789 0.02919 0.03264 Eigenvalues --- 0.05546 0.06967 0.07235 0.07399 0.07543 Eigenvalues --- 0.14074 0.15830 0.15923 0.15943 0.15992 Eigenvalues --- 0.16002 0.16107 0.16220 0.16857 0.20516 Eigenvalues --- 0.21383 0.21962 0.22851 0.23239 0.24102 Eigenvalues --- 0.24908 0.24947 0.25818 0.26494 0.29837 Eigenvalues --- 0.30415 0.30947 0.31776 0.32179 0.32216 Eigenvalues --- 0.32291 0.33250 0.33409 0.33485 0.34661 Eigenvalues --- 0.38557 0.44312 0.44711 0.49062 0.51935 Eigenvalues --- 0.53350 0.57463 0.92974 0.94610 1.00692 RFO step: Lambda=-8.77666939D-04 EMin= 1.27081491D-03 Quartic linear search produced a step of -0.32313. Iteration 1 RMS(Cart)= 0.03620117 RMS(Int)= 0.00119538 Iteration 2 RMS(Cart)= 0.00128546 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00016022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84046 0.00024 0.00010 0.00118 0.00128 2.84174 R2 2.05389 -0.00024 -0.00009 0.00062 0.00053 2.05443 R3 2.06570 0.00011 0.00004 0.00089 0.00093 2.06664 R4 2.06557 -0.00018 0.00002 0.00033 0.00035 2.06592 R5 2.66245 -0.00044 -0.00119 -0.00002 -0.00121 2.66124 R6 2.28499 -0.00023 0.00038 -0.00115 -0.00077 2.28422 R7 2.62060 -0.00049 0.00173 -0.00394 -0.00222 2.61838 R8 1.90920 0.00003 -0.00002 0.00042 0.00040 1.90959 R9 2.65742 0.00249 -0.00061 0.00334 0.00264 2.66006 R10 2.61991 -0.00092 -0.00047 -0.00506 -0.00562 2.61429 R11 2.66455 -0.00026 0.00099 -0.00879 -0.00781 2.65674 R12 2.05257 -0.00007 0.00007 0.00036 0.00043 2.05299 R13 2.56457 0.00378 0.00685 -0.01829 -0.01135 2.55321 R14 2.04560 -0.00004 0.00017 -0.00024 -0.00007 2.04553 R15 2.76520 0.00055 0.00136 0.00503 0.00648 2.77169 R16 2.04437 0.00032 0.00041 -0.00043 -0.00002 2.04435 R17 2.75886 0.00019 0.00139 -0.00011 0.00128 2.76015 R18 3.06700 -0.00406 0.00243 -0.02577 -0.02334 3.04366 R19 2.09838 0.00003 -0.00211 0.00597 0.00387 2.10224 R20 2.04001 0.00035 0.00015 0.00151 0.00166 2.04167 R21 2.26944 0.00331 0.00020 0.00382 0.00401 2.27346 R22 2.26948 0.00264 -0.00003 0.00307 0.00304 2.27252 A1 1.89960 -0.00010 0.00003 0.00053 0.00056 1.90016 A2 1.93164 0.00077 0.00048 0.00204 0.00252 1.93416 A3 1.92859 -0.00056 -0.00032 -0.00178 -0.00210 1.92649 A4 1.90741 -0.00024 0.00002 -0.00139 -0.00138 1.90603 A5 1.90962 0.00021 -0.00008 -0.00007 -0.00016 1.90947 A6 1.88682 -0.00008 -0.00012 0.00065 0.00053 1.88734 A7 2.00206 0.00060 0.00072 0.00163 0.00165 2.00370 A8 2.17776 0.00091 -0.00052 0.00412 0.00289 2.18066 A9 2.10258 -0.00145 0.00005 -0.00356 -0.00420 2.09838 A10 2.15407 -0.00123 -0.00091 -0.00528 -0.00618 2.14789 A11 2.04954 0.00057 0.00050 0.00617 0.00667 2.05621 A12 2.05305 0.00064 0.00045 -0.00029 0.00016 2.05321 A13 2.09651 0.00065 -0.00011 0.00223 0.00213 2.09864 A14 2.13561 -0.00119 -0.00085 -0.00321 -0.00405 2.13156 A15 2.04958 0.00054 0.00089 0.00136 0.00221 2.05179 A16 2.15655 -0.00022 0.00007 -0.00033 -0.00019 2.15636 A17 2.06923 0.00004 -0.00018 0.00090 0.00069 2.06992 A18 2.05728 0.00018 0.00007 -0.00048 -0.00044 2.05685 A19 2.10040 -0.00054 -0.00101 0.00165 0.00090 2.10130 A20 2.07569 0.00041 0.00025 0.00420 0.00434 2.08003 A21 2.10708 0.00013 0.00069 -0.00583 -0.00526 2.10182 A22 2.07370 -0.00034 0.00009 0.00239 0.00234 2.07604 A23 2.13171 0.00036 0.00061 0.00006 0.00002 2.13173 A24 2.07169 0.00011 0.00125 0.00283 0.00343 2.07511 A25 2.07265 0.00045 -0.00057 -0.00307 -0.00334 2.06931 A26 1.98546 -0.00115 -0.00231 -0.00307 -0.00536 1.98010 A27 1.85811 -0.00034 0.00576 -0.01988 -0.01418 1.84393 A28 1.93985 0.00053 -0.00923 0.02969 0.02045 1.96030 A29 1.85441 0.00018 0.00556 -0.01090 -0.00553 1.84888 A30 1.70802 0.00036 0.00332 0.00324 0.00649 1.71451 A31 2.09717 0.00011 0.00168 -0.00384 -0.00211 2.09506 A32 2.12363 -0.00017 -0.00015 -0.00050 -0.00068 2.12295 A33 2.06237 0.00006 -0.00153 0.00425 0.00270 2.06507 A34 2.01579 -0.00167 0.00094 -0.00995 -0.00901 2.00678 A35 2.00293 0.00130 -0.00235 0.01377 0.01142 2.01435 A36 2.26295 0.00045 0.00166 -0.00362 -0.00196 2.26099 D1 3.10735 0.00073 0.00862 0.02843 0.03711 -3.13873 D2 0.00829 -0.00086 -0.00648 -0.03094 -0.03749 -0.02919 D3 -1.07941 0.00084 0.00895 0.02830 0.03731 -1.04210 D4 2.10472 -0.00075 -0.00615 -0.03107 -0.03728 2.06744 D5 1.01006 0.00088 0.00890 0.02927 0.03823 1.04829 D6 -2.08900 -0.00072 -0.00620 -0.03010 -0.03636 -2.12536 D7 3.05559 -0.00074 -0.00768 -0.02245 -0.03001 3.02558 D8 0.16562 -0.00079 -0.00795 -0.02532 -0.03316 0.13245 D9 -0.12654 0.00084 0.00671 0.03433 0.04093 -0.08561 D10 -3.01651 0.00079 0.00643 0.03146 0.03778 -2.97873 D11 -2.64475 -0.00032 0.01332 -0.04473 -0.03141 -2.67616 D12 0.55680 -0.00030 0.01471 -0.05241 -0.03769 0.51911 D13 0.24476 -0.00028 0.01361 -0.04099 -0.02739 0.21737 D14 -2.83688 -0.00027 0.01499 -0.04866 -0.03367 -2.87055 D15 3.13727 0.00005 0.00002 -0.00154 -0.00153 3.13573 D16 -0.02110 0.00004 -0.00237 0.00522 0.00284 -0.01826 D17 -0.06138 -0.00002 -0.00136 0.00561 0.00425 -0.05713 D18 3.06344 -0.00004 -0.00376 0.01237 0.00863 3.07207 D19 -3.03247 0.00013 -0.00229 0.00559 0.00329 -3.02918 D20 0.10259 0.00023 0.00337 -0.00966 -0.00630 0.09628 D21 0.16755 0.00014 -0.00090 -0.00193 -0.00284 0.16471 D22 -2.98058 0.00024 0.00476 -0.01718 -0.01243 -2.99301 D23 -0.00890 -0.00023 -0.00729 0.00664 -0.00064 -0.00954 D24 3.13914 -0.00007 -0.00195 0.00412 0.00219 3.14132 D25 -3.13383 -0.00021 -0.00491 -0.00009 -0.00500 -3.13883 D26 0.01421 -0.00005 0.00044 -0.00262 -0.00217 0.01204 D27 -0.02958 0.00035 0.01756 -0.02211 -0.00458 -0.03416 D28 -3.05123 -0.00097 -0.02349 -0.07413 -0.09758 3.13438 D29 3.10545 0.00019 0.01211 -0.01949 -0.00741 3.09803 D30 0.08380 -0.00112 -0.02894 -0.07152 -0.10041 -0.01661 D31 0.13398 -0.00023 -0.01980 0.02547 0.00569 0.13967 D32 2.46780 -0.00022 -0.03754 0.06612 0.02852 2.49632 D33 -1.95462 -0.00049 -0.03151 0.05770 0.02615 -1.92847 D34 -3.12339 0.00106 0.01982 0.07550 0.09540 -3.02799 D35 -0.78956 0.00106 0.00208 0.11614 0.11823 -0.67133 D36 1.07120 0.00079 0.00811 0.10773 0.11586 1.18706 D37 -0.20699 -0.00005 0.01140 -0.01283 -0.00148 -0.20847 D38 2.94091 -0.00014 0.00594 0.00190 0.00781 2.94872 D39 -2.56015 0.00066 0.02576 -0.03902 -0.01326 -2.57341 D40 0.58775 0.00056 0.02030 -0.02429 -0.00397 0.58378 D41 1.88351 -0.00005 0.02319 -0.04963 -0.02643 1.85708 D42 -1.25177 -0.00015 0.01774 -0.03490 -0.01714 -1.26892 D43 0.28141 -0.00073 -0.03997 0.10256 0.06256 0.34397 D44 -2.91352 0.00058 -0.03492 0.10602 0.07107 -2.84245 D45 2.67610 -0.00068 -0.05244 0.12635 0.07388 2.74998 D46 -0.51883 0.00063 -0.04739 0.12981 0.08238 -0.43644 D47 -1.67199 -0.00016 -0.04753 0.12451 0.07704 -1.59496 D48 1.41626 0.00116 -0.04248 0.12796 0.08554 1.50180 Item Value Threshold Converged? Maximum Force 0.004057 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.176787 0.001800 NO RMS Displacement 0.036255 0.001200 NO Predicted change in Energy=-5.967644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048265 -0.077197 -0.039564 2 6 0 0.018224 -0.267701 1.450620 3 7 0 1.220500 0.158175 2.047594 4 6 0 1.414672 0.187125 3.419204 5 6 0 2.332716 1.090982 3.986379 6 6 0 2.579022 1.184288 5.367376 7 6 0 1.914167 0.390698 6.235510 8 6 0 0.902542 -0.536641 5.717915 9 6 0 0.775818 -0.695636 4.271529 10 1 0 0.164378 -1.503498 3.896332 11 7 0 0.870008 -1.947859 6.493509 12 8 0 1.376604 -1.939692 7.584679 13 8 0 0.302438 -2.839243 5.919519 14 1 0 -0.075784 -0.139634 6.068382 15 1 0 2.086187 0.434193 7.302685 16 1 0 3.301455 1.905714 5.726998 17 1 0 2.892434 1.746974 3.325588 18 1 0 1.883460 0.655787 1.469664 19 8 0 -0.874696 -0.714373 2.131993 20 1 0 -1.011430 -0.432906 -0.396901 21 1 0 0.065335 0.978388 -0.301924 22 1 0 0.751166 -0.637972 -0.531103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503782 0.000000 3 N 2.453853 1.408267 0.000000 4 C 3.764721 2.456065 1.385588 0.000000 5 C 4.820989 3.692285 2.421991 1.407640 0.000000 6 C 6.142392 4.899687 3.730876 2.478996 1.405889 7 C 6.591405 5.188763 4.251339 2.867494 2.392524 8 C 5.853519 4.366252 3.749016 2.463775 2.773585 9 C 4.432505 2.952051 2.423349 1.383424 2.386891 10 H 4.191757 2.744096 2.700811 2.156175 3.382473 11 N 6.857379 5.383233 4.931975 3.782349 4.202353 12 O 7.976730 6.501341 5.923236 4.677177 4.800719 13 O 6.577428 5.163785 4.981883 4.080140 4.827601 14 H 6.108327 4.620494 4.235065 3.057185 3.413214 15 H 7.663290 6.246262 5.333064 3.948848 3.389695 16 H 6.957427 5.812981 4.574087 3.440844 2.152207 17 H 4.826962 3.979385 2.636838 2.150738 1.086396 18 H 2.558632 2.081417 1.010513 2.059153 2.593276 19 O 2.409282 1.208756 2.271191 2.776836 4.121353 20 H 1.087155 2.121512 3.362506 4.564325 5.720026 21 H 1.093617 2.150899 2.743609 4.036533 4.852137 22 H 1.093238 2.145118 2.739308 4.089737 5.089031 6 7 8 9 10 6 C 0.000000 7 C 1.351102 0.000000 8 C 2.427975 1.466713 0.000000 9 C 2.826047 2.516582 1.460606 0.000000 10 H 3.901111 3.481593 2.190402 1.080403 0.000000 11 N 3.741558 2.574039 1.610633 2.552279 2.727765 12 O 4.015159 2.745897 2.382875 3.589649 3.906874 13 O 4.655803 3.623539 2.388042 2.744997 2.428284 14 H 3.048307 2.066177 1.112459 2.064714 2.575967 15 H 2.133296 1.081824 2.203413 3.490199 4.364772 16 H 1.082447 2.116229 3.423443 3.906950 4.981497 17 H 2.140967 3.356210 3.859767 3.367673 4.281776 18 H 3.994406 4.773312 4.520146 3.302070 3.675115 19 O 5.099096 5.083089 4.006120 2.702251 2.194375 20 H 6.980942 7.295637 6.408199 5.005748 4.578268 21 H 6.204996 6.819208 6.263760 4.921749 4.878003 22 H 6.438458 6.942463 6.251673 4.803042 4.549246 11 12 13 14 15 11 N 0.000000 12 O 1.203062 0.000000 13 O 1.202566 2.176185 0.000000 14 H 2.084450 2.765646 2.730037 0.000000 15 H 2.794285 2.493664 3.976215 2.554780 0.000000 16 H 4.620552 4.684355 5.616563 3.963046 2.474882 17 H 5.270458 5.833448 5.871112 4.460105 4.265060 18 H 5.748485 6.662344 5.875039 5.061575 5.840748 19 O 4.856779 6.025076 4.499563 4.057554 6.068120 20 H 7.301550 8.466329 6.885773 6.539214 8.344501 21 H 7.442333 8.510765 7.303210 6.469210 7.887335 22 H 7.146685 8.243274 6.830628 6.669737 8.018731 16 17 18 19 20 16 H 0.000000 17 H 2.441161 0.000000 18 H 4.658102 2.377640 0.000000 19 O 6.101569 4.655553 3.150150 0.000000 20 H 7.846799 5.817986 3.612438 2.548180 0.000000 21 H 6.905092 4.662837 2.558940 3.110153 1.777694 22 H 7.220674 5.014685 2.637986 3.121113 1.779553 21 22 21 H 0.000000 22 H 1.770736 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289365 -0.510226 -0.163622 2 6 0 -2.807150 -0.544785 0.087781 3 7 0 -2.097316 0.564551 -0.410945 4 6 0 -0.750864 0.775124 -0.160786 5 6 0 -0.223452 2.080184 -0.171090 6 6 0 1.128321 2.373938 0.079793 7 6 0 2.002530 1.382836 0.360778 8 6 0 1.509988 0.003701 0.442243 9 6 0 0.131785 -0.270331 0.043702 10 1 0 -0.173834 -1.300400 -0.069547 11 7 0 2.544107 -1.082054 -0.145866 12 8 0 3.684704 -0.707374 -0.223397 13 8 0 2.073551 -2.159935 -0.396698 14 1 0 1.578662 -0.276503 1.516642 15 1 0 3.049675 1.576085 0.551790 16 1 0 1.458039 3.404612 0.053571 17 1 0 -0.889660 2.908530 -0.395291 18 1 0 -2.631345 1.337253 -0.783612 19 8 0 -2.227876 -1.415457 0.693968 20 1 0 -4.738972 -1.404368 0.260961 21 1 0 -4.741182 0.372967 0.296626 22 1 0 -4.492718 -0.476165 -1.237241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4653342 0.4850158 0.3773422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.2205035428 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= 405 RedAO= T EigKep= 1.75D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000852 -0.000319 -0.000664 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.241695590 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0037 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 0.000415340 -0.001384310 -0.000228498 2 6 -0.001194408 0.004626758 -0.000897536 3 7 0.000749014 -0.000424032 0.000191269 4 6 -0.000228476 -0.000761930 -0.001253508 5 6 0.000142723 0.002165323 -0.001994575 6 6 0.004945801 0.006347153 -0.003686904 7 6 -0.004018875 -0.007436458 0.006406026 8 6 0.000366902 -0.001795098 0.001511136 9 6 -0.001074841 -0.001946586 0.001879719 10 1 0.000606565 0.000318442 0.000586430 11 7 -0.000754837 0.004189871 -0.002758089 12 8 0.001067734 -0.000517331 0.001949478 13 8 0.000130971 -0.000713645 -0.000682359 14 1 0.000352644 0.000237910 -0.000150781 15 1 -0.001469182 0.000153152 0.000475693 16 1 0.000608212 -0.000291758 -0.000482488 17 1 0.000021907 -0.000466537 -0.000160513 18 1 -0.000372203 -0.000461543 -0.000367246 19 8 -0.000571822 -0.001755274 -0.000712467 20 1 0.000350284 0.000017273 0.000234133 21 1 0.000072396 -0.000332483 0.000373621 22 1 -0.000145850 0.000231102 -0.000232540 ------------------------------------------------------------------- Cartesian Forces: Max 0.007436458 RMS 0.002073096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009976486 RMS 0.001356770 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.36D-04 DEPred=-5.97D-04 R= 3.95D-01 Trust test= 3.95D-01 RLast= 3.37D-01 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00509 0.00549 0.01059 0.01428 Eigenvalues --- 0.01529 0.01635 0.01848 0.01890 0.02048 Eigenvalues --- 0.02373 0.02712 0.02828 0.02885 0.03863 Eigenvalues --- 0.05510 0.06821 0.07228 0.07412 0.07478 Eigenvalues --- 0.14017 0.15898 0.15933 0.15967 0.16001 Eigenvalues --- 0.16019 0.16082 0.16420 0.16653 0.20701 Eigenvalues --- 0.21021 0.21957 0.22851 0.23191 0.23883 Eigenvalues --- 0.24910 0.24958 0.25738 0.26621 0.30236 Eigenvalues --- 0.30578 0.31691 0.32173 0.32214 0.32271 Eigenvalues --- 0.32817 0.33251 0.33422 0.34660 0.35062 Eigenvalues --- 0.37632 0.43586 0.44596 0.49733 0.52190 Eigenvalues --- 0.54173 0.57798 0.91609 0.94594 1.00739 RFO step: Lambda=-3.81718885D-04 EMin= 1.34890182D-03 Quartic linear search produced a step of -0.35981. Iteration 1 RMS(Cart)= 0.01512770 RMS(Int)= 0.00017075 Iteration 2 RMS(Cart)= 0.00019075 RMS(Int)= 0.00008542 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84174 -0.00036 -0.00046 -0.00001 -0.00047 2.84127 R2 2.05443 -0.00039 -0.00019 -0.00085 -0.00104 2.05338 R3 2.06664 -0.00040 -0.00034 -0.00039 -0.00073 2.06591 R4 2.06592 -0.00012 -0.00013 -0.00032 -0.00044 2.06548 R5 2.66124 0.00112 0.00043 0.00057 0.00101 2.66225 R6 2.28422 0.00067 0.00028 -0.00005 0.00023 2.28444 R7 2.61838 0.00171 0.00080 0.00139 0.00219 2.62057 R8 1.90959 -0.00026 -0.00014 -0.00018 -0.00032 1.90927 R9 2.66006 0.00193 -0.00095 0.00419 0.00331 2.66336 R10 2.61429 0.00272 0.00202 0.00002 0.00210 2.61639 R11 2.65674 0.00248 0.00281 -0.00067 0.00215 2.65890 R12 2.05299 -0.00017 -0.00015 -0.00021 -0.00037 2.05263 R13 2.55321 0.00998 0.00409 0.02055 0.02459 2.57780 R14 2.04553 0.00005 0.00003 0.00002 0.00005 2.04558 R15 2.77169 -0.00129 -0.00233 -0.00136 -0.00376 2.76792 R16 2.04435 0.00024 0.00001 0.00070 0.00070 2.04505 R17 2.76015 0.00026 -0.00046 0.00044 -0.00003 2.76012 R18 3.04366 -0.00332 0.00840 -0.01879 -0.01039 3.03327 R19 2.10224 -0.00027 -0.00139 0.00115 -0.00024 2.10200 R20 2.04167 -0.00079 -0.00060 -0.00061 -0.00121 2.04045 R21 2.27346 0.00221 -0.00144 0.00366 0.00222 2.27568 R22 2.27252 0.00079 -0.00109 0.00230 0.00121 2.27373 A1 1.90016 -0.00017 -0.00020 -0.00081 -0.00101 1.89914 A2 1.93416 -0.00051 -0.00091 0.00019 -0.00072 1.93344 A3 1.92649 0.00059 0.00076 0.00078 0.00154 1.92802 A4 1.90603 0.00026 0.00050 -0.00004 0.00045 1.90648 A5 1.90947 -0.00009 0.00006 0.00022 0.00028 1.90974 A6 1.88734 -0.00007 -0.00019 -0.00033 -0.00052 1.88682 A7 2.00370 -0.00085 -0.00059 -0.00103 -0.00145 2.00225 A8 2.18066 -0.00082 -0.00104 0.00006 -0.00082 2.17984 A9 2.09838 0.00170 0.00151 0.00104 0.00271 2.10110 A10 2.14789 0.00363 0.00222 0.00630 0.00852 2.15641 A11 2.05621 -0.00239 -0.00240 -0.00421 -0.00661 2.04960 A12 2.05321 -0.00116 -0.00006 -0.00157 -0.00163 2.05158 A13 2.09864 -0.00222 -0.00077 -0.00398 -0.00478 2.09387 A14 2.13156 0.00236 0.00146 0.00299 0.00442 2.13598 A15 2.05179 -0.00015 -0.00079 0.00082 0.00006 2.05185 A16 2.15636 -0.00003 0.00007 0.00076 0.00081 2.15717 A17 2.06992 -0.00030 -0.00025 -0.00141 -0.00166 2.06826 A18 2.05685 0.00032 0.00016 0.00057 0.00072 2.05757 A19 2.10130 -0.00106 -0.00032 -0.00243 -0.00288 2.09842 A20 2.08003 0.00004 -0.00156 0.00187 0.00037 2.08040 A21 2.10182 0.00102 0.00189 0.00059 0.00255 2.10437 A22 2.07604 -0.00101 -0.00084 -0.00324 -0.00387 2.07217 A23 2.13173 0.00150 -0.00001 0.00509 0.00562 2.13734 A24 2.07511 -0.00049 -0.00123 -0.00131 -0.00201 2.07310 A25 2.06931 0.00128 0.00120 0.00265 0.00375 2.07306 A26 1.98010 -0.00065 0.00193 -0.00668 -0.00468 1.97542 A27 1.84393 -0.00023 0.00510 -0.00677 -0.00163 1.84230 A28 1.96030 -0.00069 -0.00736 0.00601 -0.00129 1.95901 A29 1.84888 -0.00036 0.00199 -0.00109 0.00097 1.84986 A30 1.71451 0.00056 -0.00234 0.00569 0.00335 1.71786 A31 2.09506 0.00094 0.00076 0.00032 0.00105 2.09611 A32 2.12295 -0.00013 0.00024 0.00003 0.00029 2.12324 A33 2.06507 -0.00082 -0.00097 -0.00035 -0.00130 2.06377 A34 2.00678 0.00078 0.00324 -0.00342 -0.00017 2.00661 A35 2.01435 -0.00043 -0.00411 0.00443 0.00033 2.01468 A36 2.26099 -0.00032 0.00071 -0.00073 -0.00002 2.26097 D1 -3.13873 -0.00056 -0.01335 -0.00276 -0.01612 3.12834 D2 -0.02919 0.00068 0.01349 -0.00036 0.01314 -0.01606 D3 -1.04210 -0.00067 -0.01343 -0.00321 -0.01665 -1.05875 D4 2.06744 0.00057 0.01341 -0.00082 0.01261 2.08005 D5 1.04829 -0.00071 -0.01376 -0.00299 -0.01676 1.03153 D6 -2.12536 0.00054 0.01308 -0.00060 0.01250 -2.11286 D7 3.02558 0.00069 0.01080 0.00427 0.01505 3.04062 D8 0.13245 0.00053 0.01193 0.00214 0.01406 0.14651 D9 -0.08561 -0.00045 -0.01473 0.00201 -0.01270 -0.09831 D10 -2.97873 -0.00060 -0.01359 -0.00011 -0.01369 -2.99242 D11 -2.67616 0.00033 0.01130 -0.00597 0.00533 -2.67083 D12 0.51911 0.00046 0.01356 -0.00190 0.01166 0.53077 D13 0.21737 0.00032 0.00985 -0.00421 0.00565 0.22302 D14 -2.87055 0.00044 0.01211 -0.00013 0.01199 -2.85857 D15 3.13573 0.00014 0.00055 0.00444 0.00499 3.14072 D16 -0.01826 -0.00018 -0.00102 -0.00292 -0.00395 -0.02220 D17 -0.05713 0.00010 -0.00153 0.00062 -0.00090 -0.05803 D18 3.07207 -0.00022 -0.00310 -0.00674 -0.00984 3.06223 D19 -3.02918 -0.00009 -0.00118 0.00213 0.00094 -3.02824 D20 0.09628 -0.00007 0.00227 0.00199 0.00425 0.10054 D21 0.16471 0.00010 0.00102 0.00625 0.00728 0.17199 D22 -2.99301 0.00012 0.00447 0.00611 0.01059 -2.98242 D23 -0.00954 -0.00009 0.00023 -0.00647 -0.00624 -0.01579 D24 3.14132 -0.00031 -0.00079 -0.01071 -0.01149 3.12983 D25 -3.13883 0.00023 0.00180 0.00085 0.00265 -3.13617 D26 0.01204 0.00001 0.00078 -0.00338 -0.00259 0.00945 D27 -0.03416 0.00008 0.00165 0.00508 0.00674 -0.02743 D28 3.13438 0.00039 0.03511 -0.01846 0.01665 -3.13216 D29 3.09803 0.00029 0.00267 0.00937 0.01204 3.11008 D30 -0.01661 0.00061 0.03613 -0.01417 0.02196 0.00535 D31 0.13967 0.00009 -0.00205 0.00170 -0.00037 0.13930 D32 2.49632 -0.00032 -0.01026 0.00649 -0.00375 2.49257 D33 -1.92847 -0.00006 -0.00941 0.00671 -0.00268 -1.93115 D34 -3.02799 -0.00018 -0.03433 0.02457 -0.00979 -3.03778 D35 -0.67133 -0.00059 -0.04254 0.02936 -0.01318 -0.68451 D36 1.18706 -0.00033 -0.04169 0.02958 -0.01210 1.17496 D37 -0.20847 -0.00034 0.00053 -0.00780 -0.00725 -0.21572 D38 2.94872 -0.00036 -0.00281 -0.00767 -0.01047 2.93825 D39 -2.57341 0.00007 0.00477 -0.00724 -0.00244 -2.57585 D40 0.58378 0.00004 0.00143 -0.00710 -0.00566 0.57812 D41 1.85708 -0.00011 0.00951 -0.01578 -0.00628 1.85080 D42 -1.26892 -0.00014 0.00617 -0.01565 -0.00950 -1.27841 D43 0.34397 -0.00042 -0.02251 0.05502 0.03255 0.37652 D44 -2.84245 0.00018 -0.02557 0.06101 0.03547 -2.80698 D45 2.74998 0.00009 -0.02658 0.05843 0.03182 2.78180 D46 -0.43644 0.00070 -0.02964 0.06442 0.03475 -0.40169 D47 -1.59496 -0.00025 -0.02772 0.06190 0.03417 -1.56079 D48 1.50180 0.00036 -0.03078 0.06789 0.03710 1.53890 Item Value Threshold Converged? Maximum Force 0.009976 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.073564 0.001800 NO RMS Displacement 0.015108 0.001200 NO Predicted change in Energy=-3.062357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043380 -0.074215 -0.047474 2 6 0 0.002941 -0.252859 1.444690 3 7 0 1.205594 0.161010 2.050539 4 6 0 1.403080 0.187226 3.422902 5 6 0 2.327419 1.091160 3.984048 6 6 0 2.586728 1.183334 5.363900 7 6 0 1.916231 0.384943 6.243563 8 6 0 0.903445 -0.537851 5.725752 9 6 0 0.771697 -0.698062 4.279965 10 1 0 0.165007 -1.510616 3.909062 11 7 0 0.876712 -1.944799 6.497920 12 8 0 1.356986 -1.927893 7.602110 13 8 0 0.341366 -2.847265 5.909138 14 1 0 -0.072584 -0.138925 6.080021 15 1 0 2.080875 0.431619 7.312142 16 1 0 3.320371 1.896744 5.716836 17 1 0 2.886738 1.741226 3.317406 18 1 0 1.872143 0.653967 1.473046 19 8 0 -0.894555 -0.707385 2.114979 20 1 0 -1.000990 -0.433974 -0.413894 21 1 0 0.072113 0.979287 -0.315708 22 1 0 0.763015 -0.636702 -0.524961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503533 0.000000 3 N 2.452942 1.408800 0.000000 4 C 3.768834 2.463207 1.386747 0.000000 5 C 4.819954 3.695663 2.421183 1.409391 0.000000 6 C 6.146695 4.909054 3.732430 2.482081 1.407028 7 C 6.605152 5.205444 4.258708 2.873768 2.402753 8 C 5.868694 4.384019 3.753251 2.465460 2.777573 9 C 4.447500 2.971190 2.428293 1.384535 2.389383 10 H 4.214362 2.771524 2.707631 2.156814 3.383916 11 N 6.869340 5.400117 4.931712 3.778667 4.200136 12 O 7.994578 6.523265 5.933496 4.684190 4.811111 13 O 6.581721 5.174627 4.968440 4.064079 4.812646 14 H 6.127906 4.637346 4.237974 3.056835 3.415586 15 H 7.676736 6.262053 5.340768 3.955417 3.401762 16 H 6.958934 5.820427 4.574580 3.443920 2.153479 17 H 4.817036 3.974887 2.632162 2.151113 1.086203 18 H 2.551756 2.077752 1.010343 2.059079 2.589121 19 O 2.408652 1.208876 2.273520 2.791078 4.136339 20 H 1.086603 2.120145 3.361020 4.570169 5.722433 21 H 1.093232 2.149877 2.748361 4.046732 4.856627 22 H 1.093005 2.145827 2.732293 4.083401 5.075828 6 7 8 9 10 6 C 0.000000 7 C 1.364112 0.000000 8 C 2.434514 1.464722 0.000000 9 C 2.830001 2.517652 1.460591 0.000000 10 H 3.903672 3.479917 2.189046 1.079762 0.000000 11 N 3.741039 2.563785 1.605135 2.546508 2.719783 12 O 4.025119 2.740003 2.378788 3.590501 3.903016 13 O 4.645929 3.610983 2.383894 2.731019 2.412060 14 H 3.055019 2.063145 1.112331 2.065344 2.578962 15 H 2.148630 1.082196 2.200647 3.490591 4.361626 16 H 1.082474 2.129459 3.430578 3.910672 4.983420 17 H 2.142285 3.368053 3.863648 3.368983 4.281630 18 H 3.991191 4.778300 4.521540 3.304203 3.678847 19 O 5.123440 5.112621 4.037230 2.731967 2.233066 20 H 6.990730 7.314542 6.429068 5.024388 4.605069 21 H 6.214730 6.839448 6.284271 4.941976 4.904787 22 H 6.427841 6.941655 6.253072 4.805325 4.558717 11 12 13 14 15 11 N 0.000000 12 O 1.204236 0.000000 13 O 1.203206 2.177815 0.000000 14 H 2.082542 2.749697 2.745115 0.000000 15 H 2.785737 2.485035 3.968046 2.545787 0.000000 16 H 4.619417 4.694357 5.605093 3.973411 2.495584 17 H 5.267129 5.844764 5.852371 4.463698 4.280467 18 H 5.744025 6.670593 5.854982 5.063088 5.847055 19 O 4.886588 6.055384 4.527938 4.089051 6.095983 20 H 7.319940 8.488119 6.899756 6.566576 8.362941 21 H 7.458095 8.531966 7.311888 6.494358 7.906906 22 H 7.144571 8.250409 6.816305 6.676211 8.018619 16 17 18 19 20 16 H 0.000000 17 H 2.443254 0.000000 18 H 4.653130 2.369219 0.000000 19 O 6.125395 4.662586 3.149600 0.000000 20 H 7.854442 5.811069 3.605420 2.545837 0.000000 21 H 6.912633 4.658560 2.558434 3.112483 1.777216 22 H 7.205446 4.992847 2.624504 3.117984 1.779086 21 22 21 H 0.000000 22 H 1.769902 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296758 -0.498968 -0.174599 2 6 0 -2.819320 -0.538675 0.101470 3 7 0 -2.096065 0.560248 -0.402501 4 6 0 -0.747662 0.768959 -0.154876 5 6 0 -0.222808 2.076859 -0.172447 6 6 0 1.130731 2.375916 0.068848 7 6 0 2.014046 1.377067 0.356699 8 6 0 1.517881 0.001622 0.442616 9 6 0 0.139605 -0.274754 0.046007 10 1 0 -0.161475 -1.304998 -0.071611 11 7 0 2.547936 -1.079628 -0.145893 12 8 0 3.694860 -0.715670 -0.193696 13 8 0 2.070265 -2.146459 -0.431210 14 1 0 1.588512 -0.274363 1.517848 15 1 0 3.060540 1.566887 0.556618 16 1 0 1.459483 3.406402 0.026768 17 1 0 -0.891903 2.900819 -0.403183 18 1 0 -2.626367 1.331959 -0.782018 19 8 0 -2.251989 -1.419079 0.705129 20 1 0 -4.755074 -1.392089 0.241320 21 1 0 -4.752589 0.384709 0.279810 22 1 0 -4.483608 -0.462153 -1.250885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4692358 0.4822091 0.3761458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4508875191 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= 405 RedAO= T EigKep= 1.80D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000335 0.000183 0.000641 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242001576 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0037 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 0.000111687 -0.000094213 0.000015248 2 6 -0.000522476 0.000254564 -0.000315802 3 7 0.000469503 0.000327402 0.000857139 4 6 -0.000793859 -0.000994836 -0.001095633 5 6 0.000439025 0.000912688 0.000237459 6 6 -0.000840311 -0.000769935 0.001943069 7 6 0.001631621 0.000812529 -0.001412918 8 6 0.000285835 -0.001988884 0.000940526 9 6 -0.000473490 -0.000046164 -0.000204109 10 1 -0.000065881 0.000179069 0.000053430 11 7 -0.000611208 0.002909802 -0.001755297 12 8 0.000341391 -0.000819164 0.000898185 13 8 0.000347623 -0.000605255 0.000266934 14 1 0.000118649 0.000369711 -0.000230723 15 1 -0.000539225 0.000211488 -0.000060453 16 1 0.000011944 -0.000163799 -0.000066823 17 1 -0.000028421 -0.000132165 -0.000036303 18 1 -0.000082637 -0.000157049 -0.000164369 19 8 0.000178586 -0.000208795 0.000058075 20 1 0.000024505 -0.000005858 0.000057230 21 1 0.000020369 -0.000055994 0.000030311 22 1 -0.000023229 0.000064857 -0.000015177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909802 RMS 0.000737168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941072 RMS 0.000350257 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -3.06D-04 DEPred=-3.06D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.0471D+00 3.3924D-01 Trust test= 9.99D-01 RLast= 1.13D-01 DXMaxT set to 1.22D+00 ITU= 1 0 0 1 1 1 1 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00509 0.00549 0.01075 0.01426 Eigenvalues --- 0.01530 0.01633 0.01837 0.01949 0.02137 Eigenvalues --- 0.02390 0.02710 0.02836 0.02914 0.03840 Eigenvalues --- 0.05191 0.06836 0.07227 0.07414 0.07437 Eigenvalues --- 0.13636 0.15388 0.15927 0.15941 0.15998 Eigenvalues --- 0.16004 0.16083 0.16314 0.16423 0.19951 Eigenvalues --- 0.21017 0.21955 0.22810 0.23206 0.23814 Eigenvalues --- 0.24910 0.24953 0.25821 0.26219 0.30090 Eigenvalues --- 0.30587 0.31688 0.32175 0.32214 0.32235 Eigenvalues --- 0.32813 0.33245 0.33407 0.34654 0.34798 Eigenvalues --- 0.43296 0.44592 0.46197 0.49620 0.51251 Eigenvalues --- 0.54373 0.59985 0.90881 0.94484 1.00768 RFO step: Lambda=-9.78234492D-05 EMin= 1.20848816D-03 Quartic linear search produced a step of 0.01830. Iteration 1 RMS(Cart)= 0.01939514 RMS(Int)= 0.00042946 Iteration 2 RMS(Cart)= 0.00048237 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84127 -0.00010 -0.00001 -0.00026 -0.00027 2.84099 R2 2.05338 -0.00004 -0.00002 -0.00009 -0.00011 2.05327 R3 2.06591 -0.00006 -0.00001 -0.00008 -0.00010 2.06581 R4 2.06548 -0.00004 -0.00001 -0.00015 -0.00016 2.06532 R5 2.66225 0.00027 0.00002 0.00116 0.00118 2.66343 R6 2.28444 -0.00002 0.00000 -0.00027 -0.00026 2.28418 R7 2.62057 -0.00055 0.00004 -0.00163 -0.00159 2.61898 R8 1.90927 -0.00004 -0.00001 -0.00003 -0.00003 1.90924 R9 2.66336 0.00114 0.00006 0.00321 0.00326 2.66662 R10 2.61639 -0.00014 0.00004 -0.00028 -0.00024 2.61615 R11 2.65890 0.00049 0.00004 -0.00072 -0.00069 2.65821 R12 2.05263 -0.00007 -0.00001 -0.00013 -0.00013 2.05249 R13 2.57780 -0.00194 0.00045 -0.00171 -0.00126 2.57654 R14 2.04558 -0.00012 0.00000 -0.00017 -0.00017 2.04541 R15 2.76792 0.00010 -0.00007 0.00081 0.00075 2.76868 R16 2.04505 -0.00013 0.00001 -0.00019 -0.00017 2.04488 R17 2.76012 0.00011 -0.00000 0.00032 0.00033 2.76045 R18 3.03327 -0.00159 -0.00019 -0.01485 -0.01504 3.01822 R19 2.10200 -0.00005 -0.00000 0.00152 0.00151 2.10351 R20 2.04045 -0.00012 -0.00002 -0.00037 -0.00039 2.04007 R21 2.27568 0.00095 0.00004 0.00225 0.00229 2.27796 R22 2.27373 0.00017 0.00002 0.00108 0.00110 2.27483 A1 1.89914 -0.00007 -0.00002 -0.00044 -0.00046 1.89868 A2 1.93344 -0.00003 -0.00001 0.00010 0.00009 1.93353 A3 1.92802 0.00008 0.00003 0.00022 0.00025 1.92827 A4 1.90648 0.00004 0.00001 -0.00000 0.00001 1.90649 A5 1.90974 0.00001 0.00001 0.00027 0.00028 1.91002 A6 1.88682 -0.00003 -0.00001 -0.00015 -0.00016 1.88667 A7 2.00225 -0.00001 -0.00003 -0.00066 -0.00069 2.00156 A8 2.17984 0.00015 -0.00001 0.00065 0.00063 2.18047 A9 2.10110 -0.00013 0.00005 0.00001 0.00006 2.10115 A10 2.15641 -0.00007 0.00016 0.00224 0.00239 2.15880 A11 2.04960 -0.00013 -0.00012 -0.00142 -0.00155 2.04806 A12 2.05158 0.00022 -0.00003 0.00040 0.00036 2.05195 A13 2.09387 0.00012 -0.00009 -0.00173 -0.00182 2.09205 A14 2.13598 0.00017 0.00008 0.00190 0.00198 2.13797 A15 2.05185 -0.00028 0.00000 -0.00014 -0.00014 2.05171 A16 2.15717 0.00004 0.00001 0.00062 0.00062 2.15779 A17 2.06826 -0.00012 -0.00003 -0.00124 -0.00126 2.06699 A18 2.05757 0.00008 0.00001 0.00059 0.00060 2.05817 A19 2.09842 -0.00008 -0.00005 -0.00050 -0.00055 2.09786 A20 2.08040 0.00002 0.00001 0.00038 0.00038 2.08078 A21 2.10437 0.00006 0.00005 0.00013 0.00017 2.10454 A22 2.07217 0.00036 -0.00007 0.00011 0.00005 2.07222 A23 2.13734 0.00004 0.00010 0.00216 0.00225 2.13959 A24 2.07310 -0.00040 -0.00004 -0.00252 -0.00258 2.07052 A25 2.07306 0.00030 0.00007 0.00131 0.00135 2.07442 A26 1.97542 -0.00020 -0.00009 -0.00064 -0.00078 1.97465 A27 1.84230 -0.00017 -0.00003 -0.00952 -0.00957 1.83273 A28 1.95901 -0.00000 -0.00002 0.00889 0.00885 1.96786 A29 1.84986 -0.00024 0.00002 -0.00705 -0.00706 1.84280 A30 1.71786 0.00029 0.00006 0.00507 0.00515 1.72301 A31 2.09611 -0.00032 0.00002 -0.00149 -0.00146 2.09464 A32 2.12324 0.00017 0.00001 0.00043 0.00042 2.12366 A33 2.06377 0.00015 -0.00002 0.00101 0.00098 2.06475 A34 2.00661 0.00076 -0.00000 0.00012 0.00011 2.00672 A35 2.01468 0.00036 0.00001 0.00502 0.00503 2.01971 A36 2.26097 -0.00110 -0.00000 -0.00503 -0.00503 2.25593 D1 3.12834 -0.00007 -0.00029 -0.00208 -0.00238 3.12596 D2 -0.01606 0.00008 0.00024 -0.00103 -0.00079 -0.01685 D3 -1.05875 -0.00008 -0.00030 -0.00230 -0.00261 -1.06135 D4 2.08005 0.00007 0.00023 -0.00126 -0.00103 2.07902 D5 1.03153 -0.00009 -0.00031 -0.00228 -0.00258 1.02895 D6 -2.11286 0.00006 0.00023 -0.00123 -0.00100 -2.11386 D7 3.04062 0.00006 0.00028 0.00217 0.00245 3.04307 D8 0.14651 -0.00006 0.00026 -0.00363 -0.00337 0.14314 D9 -0.09831 -0.00008 -0.00023 0.00118 0.00094 -0.09737 D10 -2.99242 -0.00020 -0.00025 -0.00462 -0.00487 -2.99729 D11 -2.67083 -0.00009 0.00010 -0.01567 -0.01557 -2.68640 D12 0.53077 -0.00014 0.00021 -0.01631 -0.01610 0.51467 D13 0.22302 -0.00001 0.00010 -0.01010 -0.00999 0.21303 D14 -2.85857 -0.00006 0.00022 -0.01075 -0.01053 -2.86909 D15 3.14072 -0.00003 0.00009 0.00103 0.00112 -3.14134 D16 -0.02220 -0.00007 -0.00007 -0.00082 -0.00089 -0.02310 D17 -0.05803 0.00003 -0.00002 0.00172 0.00171 -0.05632 D18 3.06223 -0.00001 -0.00018 -0.00013 -0.00031 3.06192 D19 -3.02824 -0.00006 0.00002 0.00015 0.00017 -3.02807 D20 0.10054 -0.00008 0.00008 -0.00488 -0.00480 0.09574 D21 0.17199 -0.00012 0.00013 -0.00043 -0.00030 0.17169 D22 -2.98242 -0.00014 0.00019 -0.00546 -0.00527 -2.98768 D23 -0.01579 -0.00001 -0.00011 -0.00210 -0.00221 -0.01800 D24 3.12983 0.00000 -0.00021 -0.00362 -0.00383 3.12601 D25 -3.13617 0.00002 0.00005 -0.00023 -0.00018 -3.13635 D26 0.00945 0.00004 -0.00005 -0.00175 -0.00180 0.00765 D27 -0.02743 0.00002 0.00012 0.00087 0.00099 -0.02644 D28 -3.13216 0.00027 0.00030 0.00887 0.00918 -3.12298 D29 3.11008 0.00001 0.00022 0.00241 0.00263 3.11271 D30 0.00535 0.00026 0.00040 0.01041 0.01082 0.01617 D31 0.13930 -0.00002 -0.00001 0.00068 0.00068 0.13998 D32 2.49257 0.00008 -0.00007 0.01581 0.01573 2.50830 D33 -1.93115 0.00024 -0.00005 0.01641 0.01635 -1.91479 D34 -3.03778 -0.00025 -0.00018 -0.00692 -0.00708 -3.04486 D35 -0.68451 -0.00015 -0.00024 0.00821 0.00796 -0.67654 D36 1.17496 0.00001 -0.00022 0.00881 0.00859 1.18355 D37 -0.21572 0.00008 -0.00013 -0.00083 -0.00096 -0.21668 D38 2.93825 0.00010 -0.00019 0.00403 0.00385 2.94210 D39 -2.57585 0.00007 -0.00004 -0.01187 -0.01195 -2.58780 D40 0.57812 0.00009 -0.00010 -0.00701 -0.00714 0.57099 D41 1.85080 -0.00014 -0.00011 -0.01788 -0.01798 1.83282 D42 -1.27841 -0.00012 -0.00017 -0.01302 -0.01317 -1.29158 D43 0.37652 -0.00023 0.00060 0.05095 0.05153 0.42805 D44 -2.80698 0.00013 0.00065 0.05330 0.05393 -2.75305 D45 2.78180 0.00000 0.00058 0.06194 0.06253 2.84433 D46 -0.40169 0.00037 0.00064 0.06429 0.06493 -0.33677 D47 -1.56079 -0.00012 0.00063 0.05935 0.05998 -1.50081 D48 1.53890 0.00024 0.00068 0.06169 0.06238 1.60129 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.120095 0.001800 NO RMS Displacement 0.019417 0.001200 NO Predicted change in Energy=-4.981913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045396 -0.071812 -0.048506 2 6 0 0.002256 -0.259033 1.442418 3 7 0 1.199668 0.167690 2.051179 4 6 0 1.400595 0.186969 3.422305 5 6 0 2.328708 1.089466 3.983868 6 6 0 2.594814 1.176209 5.362403 7 6 0 1.926757 0.376293 6.241505 8 6 0 0.910189 -0.543371 5.724411 9 6 0 0.771636 -0.700452 4.278739 10 1 0 0.159156 -1.508481 3.908063 11 7 0 0.869872 -1.936899 6.503782 12 8 0 1.293434 -1.901653 7.631813 13 8 0 0.384634 -2.858876 5.900783 14 1 0 -0.060671 -0.126152 6.074299 15 1 0 2.088580 0.422462 7.310444 16 1 0 3.332694 1.885522 5.714493 17 1 0 2.885761 1.740461 3.316349 18 1 0 1.859869 0.670301 1.474747 19 8 0 -0.888383 -0.731028 2.109523 20 1 0 -0.996907 -0.444476 -0.417732 21 1 0 0.053431 0.984999 -0.310094 22 1 0 0.770254 -0.618167 -0.528808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503389 0.000000 3 N 2.452800 1.409425 0.000000 4 C 3.768871 2.464593 1.385903 0.000000 5 C 4.821304 3.699972 2.420679 1.411116 0.000000 6 C 6.148676 4.914017 3.731990 2.483695 1.406662 7 C 6.607150 5.209470 4.258051 2.874123 2.401480 8 C 5.870441 4.386417 3.752603 2.464465 2.776300 9 C 4.448346 2.971786 2.428766 1.384408 2.390654 10 H 4.214297 2.768599 2.709286 2.156776 3.385562 11 N 6.873773 5.402351 4.935963 3.779945 4.199649 12 O 8.008002 6.532530 5.952683 4.700402 4.829709 13 O 6.583821 5.175173 4.964255 4.056131 4.800353 14 H 6.123065 4.634214 4.226143 3.044078 3.399523 15 H 7.678041 6.265055 5.339938 3.955554 3.401274 16 H 6.960949 5.825939 4.573906 3.445609 2.153314 17 H 4.816458 3.977963 2.630052 2.151809 1.086133 18 H 2.549719 2.077362 1.010326 2.058525 2.586735 19 O 2.408793 1.208737 2.273995 2.793838 4.144519 20 H 1.086544 2.119640 3.360835 4.570844 5.725973 21 H 1.093181 2.149775 2.749085 4.047530 4.860649 22 H 1.092922 2.145817 2.730990 4.081282 5.070408 6 7 8 9 10 6 C 0.000000 7 C 1.363446 0.000000 8 C 2.434331 1.465121 0.000000 9 C 2.831990 2.519154 1.460766 0.000000 10 H 3.905777 3.481629 2.189659 1.079557 0.000000 11 N 3.737594 2.556688 1.597174 2.547404 2.725145 12 O 4.039436 2.742825 2.372760 3.599759 3.912478 13 O 4.632133 3.600077 2.380941 2.727561 2.417714 14 H 3.042127 2.056764 1.113131 2.060726 2.579096 15 H 2.149248 1.082104 2.199305 3.490919 4.362042 16 H 1.082386 2.128890 3.430474 3.912502 4.985358 17 H 2.142281 3.367073 3.862322 3.369536 4.282537 18 H 3.988729 4.776285 4.520458 3.305388 3.682465 19 O 5.133366 5.120981 4.041966 2.731684 2.221828 20 H 6.995502 7.318942 6.432162 5.024948 4.602292 21 H 6.218715 6.841295 6.283724 4.941047 4.901170 22 H 6.423020 6.939999 6.255232 4.808251 4.566391 11 12 13 14 15 11 N 0.000000 12 O 1.205446 0.000000 13 O 1.203788 2.176846 0.000000 14 H 2.080666 2.722472 2.774200 0.000000 15 H 2.775344 2.477305 3.956988 2.539353 0.000000 16 H 4.615124 4.709287 5.588835 3.961214 2.497083 17 H 5.267496 5.867173 5.838564 4.446570 4.280819 18 H 5.750547 6.696660 5.849890 5.047642 5.845434 19 O 4.884168 6.051973 4.530118 4.095171 6.102657 20 H 7.322537 8.494952 6.903739 6.566912 8.366392 21 H 7.458751 8.540741 7.311639 6.481369 7.907647 22 H 7.155858 8.277487 6.819760 6.673345 8.017154 16 17 18 19 20 16 H 0.000000 17 H 2.443745 0.000000 18 H 4.649884 2.364148 0.000000 19 O 6.136745 4.669994 3.149532 0.000000 20 H 7.859931 5.813124 3.603522 2.545763 0.000000 21 H 6.918104 4.663036 2.558889 3.112283 1.777130 22 H 7.198151 4.982342 2.619474 3.118429 1.779147 21 22 21 H 0.000000 22 H 1.769693 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.300222 -0.496728 -0.161122 2 6 0 -2.821253 -0.542436 0.104850 3 7 0 -2.100061 0.563313 -0.388788 4 6 0 -0.750124 0.768619 -0.151621 5 6 0 -0.223822 2.077717 -0.174327 6 6 0 1.131486 2.376623 0.054788 7 6 0 2.015696 1.378057 0.337668 8 6 0 1.518985 0.002797 0.429970 9 6 0 0.137876 -0.275317 0.043926 10 1 0 -0.165380 -1.305595 -0.065642 11 7 0 2.549053 -1.076184 -0.140753 12 8 0 3.704267 -0.731966 -0.130970 13 8 0 2.070442 -2.127921 -0.478222 14 1 0 1.585273 -0.255697 1.510640 15 1 0 3.062622 1.565711 0.536872 16 1 0 1.461034 3.406460 0.005851 17 1 0 -0.894903 2.900963 -0.401483 18 1 0 -2.633450 1.338673 -0.756307 19 8 0 -2.250595 -1.432361 0.690879 20 1 0 -4.756409 -1.396210 0.243110 21 1 0 -4.752297 0.379627 0.310760 22 1 0 -4.494089 -0.441839 -1.235311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4726821 0.4814926 0.3756015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4593056484 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= 405 RedAO= T EigKep= 1.77D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000730 -0.000057 -0.000102 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242066424 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0037 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 0.000038773 -0.000035993 0.000036311 2 6 -0.000260477 0.000056497 -0.000139615 3 7 0.000139314 0.000300824 0.000447130 4 6 -0.000289506 -0.000330749 -0.000602454 5 6 0.000198818 0.000094904 -0.000041118 6 6 -0.000497502 -0.000394517 0.001153496 7 6 0.000962951 0.000393473 -0.000843580 8 6 -0.000206530 -0.000836010 0.000729883 9 6 -0.000055413 -0.000143468 0.000126939 10 1 0.000021068 0.000047340 -0.000007492 11 7 -0.000262961 0.001215015 -0.000593257 12 8 0.000249250 -0.000195731 0.000275803 13 8 0.000121564 -0.000219024 -0.000112160 14 1 0.000043268 0.000238240 -0.000185380 15 1 -0.000173437 0.000018607 -0.000003124 16 1 -0.000064050 0.000010743 -0.000039514 17 1 -0.000019940 -0.000017012 -0.000002209 18 1 -0.000010433 -0.000126366 -0.000077790 19 8 0.000055613 -0.000063004 -0.000108933 20 1 0.000001954 -0.000018128 0.000000436 21 1 0.000009983 -0.000010378 0.000022579 22 1 -0.000002309 0.000014735 -0.000035951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215015 RMS 0.000352003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098443 RMS 0.000180771 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.48D-05 DEPred=-4.98D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.0471D+00 4.6705D-01 Trust test= 1.30D+00 RLast= 1.56D-01 DXMaxT set to 1.22D+00 ITU= 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00116 0.00535 0.00549 0.01113 0.01444 Eigenvalues --- 0.01532 0.01631 0.01781 0.01942 0.02073 Eigenvalues --- 0.02359 0.02685 0.02838 0.02972 0.03732 Eigenvalues --- 0.04489 0.06846 0.07226 0.07376 0.07419 Eigenvalues --- 0.13008 0.14766 0.15928 0.15954 0.15998 Eigenvalues --- 0.16002 0.16087 0.16233 0.16424 0.19339 Eigenvalues --- 0.21101 0.21947 0.22800 0.23236 0.23792 Eigenvalues --- 0.24911 0.24951 0.25657 0.26349 0.30009 Eigenvalues --- 0.30605 0.31709 0.32178 0.32214 0.32220 Eigenvalues --- 0.32876 0.33239 0.33407 0.34604 0.34726 Eigenvalues --- 0.43043 0.44594 0.45641 0.49608 0.51513 Eigenvalues --- 0.54678 0.59753 0.90676 0.94501 1.00768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-3.89428973D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51088 -0.51088 Iteration 1 RMS(Cart)= 0.01096453 RMS(Int)= 0.00008754 Iteration 2 RMS(Cart)= 0.00011523 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84099 -0.00003 -0.00014 -0.00003 -0.00017 2.84082 R2 2.05327 0.00000 -0.00006 -0.00000 -0.00006 2.05321 R3 2.06581 -0.00001 -0.00005 -0.00003 -0.00008 2.06573 R4 2.06532 0.00001 -0.00008 0.00004 -0.00004 2.06528 R5 2.66343 0.00025 0.00060 0.00043 0.00103 2.66446 R6 2.28418 -0.00008 -0.00013 -0.00002 -0.00015 2.28403 R7 2.61898 -0.00014 -0.00081 0.00028 -0.00054 2.61844 R8 1.90924 -0.00003 -0.00002 -0.00008 -0.00010 1.90914 R9 2.66662 0.00039 0.00166 0.00113 0.00279 2.66941 R10 2.61615 0.00005 -0.00012 -0.00021 -0.00033 2.61582 R11 2.65821 0.00035 -0.00035 0.00015 -0.00021 2.65800 R12 2.05249 -0.00002 -0.00007 -0.00002 -0.00009 2.05240 R13 2.57654 -0.00110 -0.00064 -0.00188 -0.00252 2.57402 R14 2.04541 -0.00005 -0.00008 -0.00010 -0.00019 2.04523 R15 2.76868 0.00004 0.00038 0.00087 0.00125 2.76993 R16 2.04488 -0.00003 -0.00009 0.00007 -0.00001 2.04487 R17 2.76045 0.00007 0.00017 0.00103 0.00120 2.76165 R18 3.01822 -0.00091 -0.00769 -0.00694 -0.01462 3.00360 R19 2.10351 -0.00001 0.00077 0.00002 0.00080 2.10431 R20 2.04007 -0.00004 -0.00020 -0.00016 -0.00035 2.03971 R21 2.27796 0.00034 0.00117 0.00103 0.00219 2.28016 R22 2.27483 0.00017 0.00056 0.00058 0.00114 2.27597 A1 1.89868 -0.00001 -0.00023 0.00007 -0.00017 1.89852 A2 1.93353 -0.00004 0.00005 -0.00027 -0.00022 1.93331 A3 1.92827 0.00006 0.00013 0.00038 0.00051 1.92879 A4 1.90649 0.00002 0.00000 0.00004 0.00004 1.90653 A5 1.91002 -0.00002 0.00014 -0.00018 -0.00003 1.90999 A6 1.88667 -0.00001 -0.00008 -0.00005 -0.00013 1.88653 A7 2.00156 -0.00008 -0.00035 -0.00048 -0.00084 2.00073 A8 2.18047 -0.00004 0.00032 -0.00053 -0.00021 2.18026 A9 2.10115 0.00012 0.00003 0.00102 0.00105 2.10220 A10 2.15880 0.00031 0.00122 0.00296 0.00417 2.16296 A11 2.04806 -0.00023 -0.00079 -0.00114 -0.00195 2.04611 A12 2.05195 -0.00006 0.00019 -0.00059 -0.00042 2.05153 A13 2.09205 -0.00007 -0.00093 -0.00131 -0.00224 2.08981 A14 2.13797 0.00034 0.00101 0.00218 0.00320 2.14116 A15 2.05171 -0.00027 -0.00007 -0.00079 -0.00086 2.05085 A16 2.15779 0.00012 0.00032 0.00085 0.00116 2.15896 A17 2.06699 -0.00008 -0.00065 -0.00052 -0.00116 2.06583 A18 2.05817 -0.00004 0.00031 -0.00027 0.00004 2.05821 A19 2.09786 -0.00003 -0.00028 -0.00040 -0.00069 2.09717 A20 2.08078 -0.00002 0.00019 0.00026 0.00046 2.08124 A21 2.10454 0.00005 0.00009 0.00014 0.00023 2.10477 A22 2.07222 0.00014 0.00003 0.00029 0.00029 2.07251 A23 2.13959 0.00004 0.00115 0.00053 0.00166 2.14125 A24 2.07052 -0.00018 -0.00132 -0.00099 -0.00232 2.06821 A25 2.07442 0.00015 0.00069 -0.00075 -0.00008 2.07434 A26 1.97465 -0.00008 -0.00040 -0.00226 -0.00266 1.97198 A27 1.83273 -0.00006 -0.00489 -0.00051 -0.00541 1.82733 A28 1.96786 -0.00012 0.00452 -0.00084 0.00367 1.97152 A29 1.84280 -0.00009 -0.00361 -0.00002 -0.00366 1.83914 A30 1.72301 0.00022 0.00263 0.00608 0.00873 1.73174 A31 2.09464 -0.00012 -0.00075 -0.00007 -0.00082 2.09382 A32 2.12366 0.00003 0.00022 -0.00010 0.00011 2.12377 A33 2.06475 0.00008 0.00050 0.00015 0.00065 2.06540 A34 2.00672 0.00022 0.00006 -0.00005 -0.00000 2.00672 A35 2.01971 -0.00003 0.00257 0.00062 0.00318 2.02289 A36 2.25593 -0.00017 -0.00257 -0.00036 -0.00294 2.25299 D1 3.12596 -0.00003 -0.00121 -0.00155 -0.00276 3.12320 D2 -0.01685 0.00003 -0.00041 -0.00042 -0.00083 -0.01768 D3 -1.06135 -0.00003 -0.00133 -0.00162 -0.00295 -1.06430 D4 2.07902 0.00002 -0.00052 -0.00049 -0.00102 2.07801 D5 1.02895 -0.00004 -0.00132 -0.00161 -0.00293 1.02602 D6 -2.11386 0.00002 -0.00051 -0.00048 -0.00099 -2.11486 D7 3.04307 0.00005 0.00125 0.00314 0.00439 3.04746 D8 0.14314 -0.00005 -0.00172 -0.00274 -0.00445 0.13869 D9 -0.09737 -0.00001 0.00048 0.00207 0.00255 -0.09481 D10 -2.99729 -0.00011 -0.00249 -0.00380 -0.00629 -3.00358 D11 -2.68640 -0.00004 -0.00795 0.00001 -0.00795 -2.69435 D12 0.51467 -0.00005 -0.00823 -0.00173 -0.00996 0.50471 D13 0.21303 0.00004 -0.00510 0.00583 0.00073 0.21376 D14 -2.86909 0.00003 -0.00538 0.00410 -0.00128 -2.87037 D15 -3.14134 -0.00004 0.00057 -0.00019 0.00039 -3.14095 D16 -0.02310 0.00000 -0.00046 0.00287 0.00242 -0.02068 D17 -0.05632 -0.00001 0.00087 0.00156 0.00243 -0.05389 D18 3.06192 0.00003 -0.00016 0.00462 0.00447 3.06639 D19 -3.02807 -0.00002 0.00009 0.00106 0.00115 -3.02692 D20 0.09574 -0.00002 -0.00245 -0.00025 -0.00270 0.09304 D21 0.17169 -0.00003 -0.00015 -0.00061 -0.00076 0.17093 D22 -2.98768 -0.00004 -0.00269 -0.00193 -0.00462 -2.99230 D23 -0.01800 0.00005 -0.00113 0.00465 0.00353 -0.01447 D24 3.12601 0.00005 -0.00196 0.00362 0.00167 3.12767 D25 -3.13635 0.00001 -0.00009 0.00161 0.00152 -3.13483 D26 0.00765 0.00001 -0.00092 0.00057 -0.00034 0.00731 D27 -0.02644 -0.00008 0.00050 -0.01127 -0.01077 -0.03721 D28 -3.12298 0.00005 0.00469 -0.00668 -0.00198 -3.12496 D29 3.11271 -0.00008 0.00134 -0.01022 -0.00888 3.10383 D30 0.01617 0.00005 0.00553 -0.00563 -0.00009 0.01608 D31 0.13998 0.00008 0.00035 0.01200 0.01235 0.15233 D32 2.50830 -0.00003 0.00803 0.00698 0.01500 2.52329 D33 -1.91479 0.00016 0.00835 0.01285 0.02120 -1.89359 D34 -3.04486 -0.00003 -0.00362 0.00764 0.00404 -3.04082 D35 -0.67654 -0.00015 0.00407 0.00261 0.00668 -0.66986 D36 1.18355 0.00004 0.00439 0.00849 0.01289 1.19644 D37 -0.21668 -0.00003 -0.00049 -0.00603 -0.00652 -0.22320 D38 2.94210 -0.00003 0.00196 -0.00476 -0.00279 2.93931 D39 -2.58780 0.00007 -0.00610 -0.00044 -0.00655 -2.59435 D40 0.57099 0.00007 -0.00365 0.00084 -0.00282 0.56816 D41 1.83282 -0.00009 -0.00918 -0.00715 -0.01631 1.81651 D42 -1.29158 -0.00009 -0.00673 -0.00587 -0.01258 -1.30417 D43 0.42805 -0.00012 0.02632 -0.00163 0.02469 0.45274 D44 -2.75305 0.00014 0.02755 0.00322 0.03076 -2.72229 D45 2.84433 -0.00011 0.03194 -0.00625 0.02568 2.87001 D46 -0.33677 0.00015 0.03317 -0.00140 0.03175 -0.30501 D47 -1.50081 -0.00014 0.03064 -0.00345 0.02722 -1.47359 D48 1.60129 0.00013 0.03187 0.00140 0.03329 1.63457 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.047869 0.001800 NO RMS Displacement 0.010978 0.001200 NO Predicted change in Energy=-1.961958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043287 -0.069887 -0.051936 2 6 0 -0.000626 -0.261799 1.438450 3 7 0 1.192406 0.170949 2.052801 4 6 0 1.395665 0.184743 3.423360 5 6 0 2.325791 1.087608 3.984711 6 6 0 2.597717 1.172047 5.362143 7 6 0 1.937506 0.367214 6.240613 8 6 0 0.912844 -0.546268 5.726665 9 6 0 0.769127 -0.703116 4.280829 10 1 0 0.152552 -1.508444 3.911611 11 7 0 0.866229 -1.929581 6.508060 12 8 0 1.268103 -1.886327 7.644954 13 8 0 0.404701 -2.861622 5.900730 14 1 0 -0.052181 -0.112543 6.073953 15 1 0 2.103536 0.408313 7.309106 16 1 0 3.335027 1.882420 5.712987 17 1 0 2.877806 1.741809 3.316218 18 1 0 1.851820 0.675907 1.477612 19 8 0 -0.890331 -0.743403 2.099762 20 1 0 -0.989728 -0.449921 -0.426546 21 1 0 0.046927 0.988706 -0.309215 22 1 0 0.779347 -0.606836 -0.530886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503297 0.000000 3 N 2.452520 1.409972 0.000000 4 C 3.770027 2.467569 1.385619 0.000000 5 C 4.821498 3.703587 2.420146 1.412592 0.000000 6 C 6.150573 4.919620 3.732137 2.485674 1.406553 7 C 6.611412 5.216587 4.258106 2.874682 2.399755 8 C 5.876509 4.393648 3.753643 2.464286 2.774955 9 C 4.453521 2.977650 2.430487 1.384232 2.391147 10 H 4.221078 2.773826 2.712348 2.156525 3.386414 11 N 6.878897 5.406836 4.936391 3.777041 4.195359 12 O 8.016316 6.539837 5.959052 4.703984 4.833257 13 O 6.590046 5.180281 4.962210 4.049656 4.791465 14 H 6.126044 4.638192 4.218890 3.034844 3.385269 15 H 7.682608 6.272252 5.339967 3.956018 3.400358 16 H 6.961238 5.830601 4.573502 3.447553 2.153420 17 H 4.812431 3.978168 2.627622 2.152365 1.086086 18 H 2.546990 2.076627 1.010273 2.057974 2.584510 19 O 2.408508 1.208657 2.275091 2.799847 4.153201 20 H 1.086512 2.119416 3.360706 4.573256 5.728512 21 H 1.093137 2.149501 2.749539 4.049391 4.862181 22 H 1.092901 2.146087 2.729652 4.079523 5.064903 6 7 8 9 10 6 C 0.000000 7 C 1.362111 0.000000 8 C 2.433985 1.465784 0.000000 9 C 2.833588 2.520212 1.461403 0.000000 10 H 3.907417 3.482586 2.190491 1.079370 0.000000 11 N 3.732462 2.548417 1.589435 2.544445 2.725480 12 O 4.041381 2.738380 2.366812 3.600875 3.914729 13 O 4.622757 3.590320 2.376841 2.723239 2.418939 14 H 3.029655 2.053484 1.113553 2.058790 2.581894 15 H 2.148993 1.082096 2.198429 3.490900 4.361567 16 H 1.082287 2.127746 3.430114 3.914066 4.987089 17 H 2.142168 3.365376 3.860910 3.369668 4.283181 18 H 3.986489 4.773763 4.519938 3.306351 3.685546 19 O 5.145732 5.135833 4.055210 2.740890 2.226137 20 H 7.000676 7.327169 6.441356 5.031606 4.609216 21 H 6.221290 6.845494 6.287910 4.944931 4.905332 22 H 6.418620 6.938537 6.259268 4.812689 4.576193 11 12 13 14 15 11 N 0.000000 12 O 1.206608 0.000000 13 O 1.204392 2.176921 0.000000 14 H 2.081718 2.712472 2.792165 0.000000 15 H 2.763757 2.464978 3.944875 2.538505 0.000000 16 H 4.610689 4.712551 5.579247 3.947575 2.497430 17 H 5.264352 5.873029 5.829882 4.430411 4.280287 18 H 5.750249 6.703871 5.845703 5.037184 5.843055 19 O 4.891381 6.059230 4.539969 4.110313 6.117757 20 H 7.329579 8.503539 6.913404 6.576420 8.375270 21 H 7.460757 8.545519 7.315493 6.478226 7.912352 22 H 7.162678 8.289773 6.825694 6.675302 8.015576 16 17 18 19 20 16 H 0.000000 17 H 2.444038 0.000000 18 H 4.646932 2.359930 0.000000 19 O 6.148495 4.674922 3.149747 0.000000 20 H 7.863662 5.811177 3.601069 2.545239 0.000000 21 H 6.919338 4.660988 2.558952 3.111563 1.777095 22 H 7.191233 4.971908 2.613368 3.118779 1.779083 21 22 21 H 0.000000 22 H 1.769556 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304588 -0.488626 -0.159078 2 6 0 -2.825895 -0.542753 0.106320 3 7 0 -2.100766 0.564757 -0.379098 4 6 0 -0.749361 0.765707 -0.148312 5 6 0 -0.221654 2.075808 -0.172297 6 6 0 1.134692 2.374985 0.049537 7 6 0 2.020051 1.376375 0.322048 8 6 0 1.522256 0.001546 0.424852 9 6 0 0.139310 -0.278014 0.044059 10 1 0 -0.165029 -1.308289 -0.060589 11 7 0 2.549316 -1.074026 -0.136040 12 8 0 3.707663 -0.737752 -0.103576 13 8 0 2.071688 -2.118497 -0.498685 14 1 0 1.584537 -0.241101 1.509860 15 1 0 3.068771 1.561492 0.514010 16 1 0 1.463714 3.404927 0.001472 17 1 0 -0.894668 2.899181 -0.392960 18 1 0 -2.633167 1.342238 -0.743412 19 8 0 -2.258968 -1.440747 0.683427 20 1 0 -4.763986 -1.390712 0.235514 21 1 0 -4.753163 0.384222 0.322448 22 1 0 -4.498783 -0.421276 -1.232477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4766250 0.4805132 0.3750764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4209316226 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= 405 RedAO= T EigKep= 1.76D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000527 0.000053 0.000301 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242079212 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0037 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 0.000039899 0.000084836 0.000003215 2 6 -0.000269133 -0.000391372 0.000094157 3 7 0.000033968 0.000147378 0.000305919 4 6 0.000164832 0.000334603 -0.000263513 5 6 -0.000346315 -0.000078950 -0.000299024 6 6 0.000164167 0.000039933 0.000086843 7 6 -0.000351211 0.000255091 0.000081727 8 6 0.000356106 -0.000373265 0.000168246 9 6 -0.000089021 0.000044691 0.000000099 10 1 -0.000156950 -0.000009342 -0.000089744 11 7 0.000223717 -0.000023912 0.000289483 12 8 -0.000168690 -0.000117888 -0.000195032 13 8 -0.000132315 -0.000045544 -0.000054380 14 1 0.000033080 0.000055541 -0.000057768 15 1 -0.000060583 0.000025854 0.000010916 16 1 0.000121421 -0.000042612 -0.000085877 17 1 0.000051887 -0.000003920 -0.000003502 18 1 0.000060902 -0.000049852 -0.000015830 19 8 0.000336107 0.000138517 0.000069373 20 1 -0.000017277 -0.000011060 -0.000004771 21 1 -0.000004494 0.000027998 -0.000021688 22 1 0.000009902 -0.000006726 -0.000018848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391372 RMS 0.000163939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494979 RMS 0.000135741 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.28D-05 DEPred=-1.96D-05 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 2.0471D+00 2.6254D-01 Trust test= 6.52D-01 RLast= 8.75D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00111 0.00544 0.00549 0.01133 0.01420 Eigenvalues --- 0.01527 0.01598 0.01718 0.01967 0.02065 Eigenvalues --- 0.02364 0.02674 0.02838 0.03106 0.03786 Eigenvalues --- 0.04479 0.06856 0.07225 0.07416 0.07483 Eigenvalues --- 0.14019 0.14507 0.15946 0.15953 0.15998 Eigenvalues --- 0.16002 0.16106 0.16261 0.16424 0.18894 Eigenvalues --- 0.21166 0.21958 0.22827 0.23255 0.23920 Eigenvalues --- 0.24885 0.24941 0.25484 0.26547 0.30134 Eigenvalues --- 0.30609 0.31711 0.32179 0.32215 0.32237 Eigenvalues --- 0.33040 0.33246 0.33404 0.34658 0.36222 Eigenvalues --- 0.42624 0.44568 0.45454 0.50138 0.51128 Eigenvalues --- 0.54756 0.59770 0.90589 0.94782 1.00898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.21369419D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54219 0.66030 -0.20248 Iteration 1 RMS(Cart)= 0.00325268 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84082 0.00005 0.00002 0.00004 0.00006 2.84088 R2 2.05321 0.00002 0.00000 0.00001 0.00001 2.05323 R3 2.06573 0.00003 0.00002 0.00001 0.00003 2.06576 R4 2.06528 0.00002 -0.00001 0.00003 0.00002 2.06530 R5 2.66446 -0.00008 -0.00023 0.00029 0.00005 2.66451 R6 2.28403 -0.00026 0.00002 -0.00018 -0.00017 2.28386 R7 2.61844 -0.00043 -0.00008 -0.00059 -0.00067 2.61777 R8 1.90914 0.00002 0.00004 -0.00002 0.00002 1.90916 R9 2.66941 -0.00032 -0.00062 0.00023 -0.00039 2.66902 R10 2.61582 0.00009 0.00010 0.00023 0.00033 2.61615 R11 2.65800 0.00019 -0.00005 0.00055 0.00050 2.65850 R12 2.05240 0.00003 0.00001 0.00001 0.00002 2.05243 R13 2.57402 0.00029 0.00090 -0.00043 0.00047 2.57449 R14 2.04523 0.00003 0.00005 -0.00002 0.00003 2.04526 R15 2.76993 0.00008 -0.00042 0.00020 -0.00022 2.76971 R16 2.04487 0.00000 -0.00003 0.00004 0.00001 2.04487 R17 2.76165 0.00006 -0.00048 0.00038 -0.00010 2.76155 R18 3.00360 0.00018 0.00365 -0.00257 0.00108 3.00468 R19 2.10431 -0.00003 -0.00006 -0.00002 -0.00008 2.10423 R20 2.03971 0.00013 0.00008 0.00010 0.00018 2.03990 R21 2.28016 -0.00024 -0.00054 0.00025 -0.00029 2.27987 R22 2.27597 0.00011 -0.00030 0.00034 0.00004 2.27601 A1 1.89852 -0.00001 -0.00002 -0.00009 -0.00011 1.89841 A2 1.93331 0.00002 0.00012 -0.00006 0.00006 1.93337 A3 1.92879 0.00002 -0.00018 0.00030 0.00011 1.92890 A4 1.90653 -0.00001 -0.00002 0.00002 0.00000 1.90653 A5 1.90999 -0.00001 0.00007 -0.00011 -0.00004 1.90996 A6 1.88653 -0.00001 0.00003 -0.00007 -0.00004 1.88650 A7 2.00073 0.00011 0.00024 -0.00007 0.00018 2.00090 A8 2.18026 0.00024 0.00023 0.00032 0.00054 2.18080 A9 2.10220 -0.00035 -0.00047 -0.00025 -0.00072 2.10148 A10 2.16296 -0.00049 -0.00142 0.00055 -0.00088 2.16209 A11 2.04611 0.00028 0.00058 0.00007 0.00065 2.04676 A12 2.05153 0.00022 0.00026 0.00052 0.00079 2.05232 A13 2.08981 0.00026 0.00066 -0.00006 0.00060 2.09041 A14 2.14116 -0.00038 -0.00106 0.00037 -0.00069 2.14047 A15 2.05085 0.00012 0.00037 -0.00034 0.00002 2.05087 A16 2.15896 -0.00007 -0.00041 0.00026 -0.00014 2.15881 A17 2.06583 0.00005 0.00028 -0.00015 0.00012 2.06595 A18 2.05821 0.00001 0.00011 -0.00012 -0.00001 2.05820 A19 2.09717 0.00001 0.00021 -0.00013 0.00008 2.09725 A20 2.08124 -0.00009 -0.00013 -0.00043 -0.00056 2.08068 A21 2.10477 0.00009 -0.00007 0.00056 0.00048 2.10526 A22 2.07251 0.00000 -0.00012 0.00018 0.00006 2.07257 A23 2.14125 0.00003 -0.00031 0.00052 0.00021 2.14146 A24 2.06821 -0.00002 0.00054 -0.00074 -0.00020 2.06800 A25 2.07434 -0.00012 0.00031 -0.00001 0.00030 2.07464 A26 1.97198 0.00036 0.00106 0.00078 0.00183 1.97381 A27 1.82733 -0.00008 0.00054 -0.00137 -0.00084 1.82649 A28 1.97152 -0.00015 0.00011 -0.00048 -0.00037 1.97115 A29 1.83914 -0.00001 0.00025 -0.00125 -0.00101 1.83813 A30 1.73174 -0.00001 -0.00295 0.00247 -0.00048 1.73126 A31 2.09382 0.00008 0.00008 0.00014 0.00023 2.09405 A32 2.12377 -0.00010 0.00003 -0.00036 -0.00033 2.12344 A33 2.06540 0.00001 -0.00010 0.00020 0.00010 2.06550 A34 2.00672 0.00022 0.00002 0.00058 0.00061 2.00733 A35 2.02289 -0.00015 -0.00044 -0.00031 -0.00074 2.02214 A36 2.25299 -0.00007 0.00033 -0.00020 0.00013 2.25312 D1 3.12320 0.00001 0.00078 -0.00041 0.00038 3.12358 D2 -0.01768 -0.00002 0.00022 -0.00123 -0.00101 -0.01869 D3 -1.06430 0.00001 0.00082 -0.00047 0.00035 -1.06395 D4 2.07801 -0.00002 0.00026 -0.00129 -0.00104 2.07697 D5 1.02602 0.00002 0.00082 -0.00040 0.00042 1.02644 D6 -2.11486 -0.00001 0.00025 -0.00122 -0.00097 -2.11582 D7 3.04746 -0.00002 -0.00151 0.00083 -0.00069 3.04677 D8 0.13869 -0.00010 0.00136 -0.00503 -0.00367 0.13502 D9 -0.09481 0.00001 -0.00098 0.00161 0.00063 -0.09418 D10 -3.00358 -0.00007 0.00189 -0.00425 -0.00236 -3.00594 D11 -2.69435 -0.00013 0.00049 -0.00587 -0.00538 -2.69973 D12 0.50471 -0.00012 0.00130 -0.00518 -0.00389 0.50082 D13 0.21376 -0.00004 -0.00236 -0.00005 -0.00240 0.21135 D14 -2.87037 -0.00004 -0.00155 0.00064 -0.00091 -2.87128 D15 -3.14095 0.00004 0.00005 0.00042 0.00047 -3.14049 D16 -0.02068 -0.00002 -0.00129 0.00014 -0.00115 -0.02183 D17 -0.05389 0.00002 -0.00077 -0.00021 -0.00097 -0.05487 D18 3.06639 -0.00004 -0.00211 -0.00049 -0.00259 3.06379 D19 -3.02692 -0.00005 -0.00049 -0.00079 -0.00128 -3.02820 D20 0.09304 -0.00008 0.00026 -0.00164 -0.00138 0.09166 D21 0.17093 -0.00005 0.00029 -0.00013 0.00016 0.17109 D22 -2.99230 -0.00008 0.00105 -0.00098 0.00006 -2.99224 D23 -0.01447 -0.00003 -0.00206 -0.00004 -0.00210 -0.01657 D24 3.12767 -0.00006 -0.00154 -0.00071 -0.00225 3.12542 D25 -3.13483 0.00002 -0.00073 0.00024 -0.00049 -3.13532 D26 0.00731 -0.00000 -0.00021 -0.00043 -0.00064 0.00667 D27 -0.03721 0.00009 0.00513 0.00060 0.00573 -0.03148 D28 -3.12496 0.00002 0.00276 0.00133 0.00409 -3.12087 D29 3.10383 0.00011 0.00460 0.00128 0.00587 3.10971 D30 0.01608 0.00005 0.00223 0.00201 0.00424 0.02032 D31 0.15233 -0.00014 -0.00552 -0.00092 -0.00643 0.14590 D32 2.52329 -0.00009 -0.00368 -0.00075 -0.00444 2.51886 D33 -1.89359 0.00000 -0.00640 0.00171 -0.00469 -1.89827 D34 -3.04082 -0.00008 -0.00328 -0.00158 -0.00486 -3.04568 D35 -0.66986 -0.00003 -0.00145 -0.00141 -0.00286 -0.67272 D36 1.19644 0.00007 -0.00416 0.00105 -0.00311 1.19334 D37 -0.22320 0.00013 0.00279 0.00066 0.00345 -0.21975 D38 2.93931 0.00016 0.00205 0.00149 0.00355 2.94286 D39 -2.59435 -0.00014 0.00058 -0.00003 0.00055 -2.59380 D40 0.56816 -0.00010 -0.00015 0.00081 0.00065 0.56881 D41 1.81651 -0.00006 0.00383 -0.00204 0.00179 1.81829 D42 -1.30417 -0.00002 0.00309 -0.00121 0.00189 -1.30228 D43 0.45274 0.00004 -0.00087 -0.00284 -0.00372 0.44902 D44 -2.72229 -0.00007 -0.00316 -0.00078 -0.00395 -2.72624 D45 2.87001 0.00009 0.00090 -0.00251 -0.00161 2.86840 D46 -0.30501 -0.00002 -0.00139 -0.00045 -0.00184 -0.30685 D47 -1.47359 0.00002 -0.00032 -0.00281 -0.00313 -1.47671 D48 1.63457 -0.00009 -0.00261 -0.00075 -0.00336 1.63122 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.009601 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-5.824420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044257 -0.071320 -0.050631 2 6 0 0.000932 -0.263852 1.439633 3 7 0 1.192920 0.173189 2.053031 4 6 0 1.396080 0.187241 3.423245 5 6 0 2.327450 1.088293 3.984922 6 6 0 2.599211 1.171762 5.362718 7 6 0 1.935620 0.369291 6.241187 8 6 0 0.912928 -0.545614 5.726179 9 6 0 0.768737 -0.700762 4.280261 10 1 0 0.151049 -1.504971 3.910186 11 7 0 0.865588 -1.930549 6.505817 12 8 0 1.269193 -1.890331 7.642047 13 8 0 0.401357 -2.860426 5.897190 14 1 0 -0.052572 -0.112934 6.073317 15 1 0 2.098608 0.412249 7.310079 16 1 0 3.339219 1.879500 5.713254 17 1 0 2.881820 1.740776 3.316678 18 1 0 1.851643 0.678287 1.477154 19 8 0 -0.886210 -0.747932 2.102416 20 1 0 -0.989843 -0.454553 -0.424164 21 1 0 0.041846 0.987722 -0.307541 22 1 0 0.779630 -0.605094 -0.530997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503329 0.000000 3 N 2.452710 1.409999 0.000000 4 C 3.769515 2.466706 1.385265 0.000000 5 C 4.822384 3.703982 2.420079 1.412384 0.000000 6 C 6.151221 4.919617 3.732135 2.485631 1.406820 7 C 6.610676 5.215248 4.258018 2.874899 2.400256 8 C 5.874751 4.391538 3.753278 2.464553 2.775338 9 C 4.451268 2.974825 2.429872 1.384408 2.391136 10 H 4.216820 2.768852 2.711225 2.156570 3.386344 11 N 6.875432 5.402937 4.935602 3.777394 4.195874 12 O 8.013192 6.536348 5.958274 4.704327 4.833908 13 O 6.584395 5.174200 4.960539 4.049463 4.791553 14 H 6.124096 4.636450 4.218510 3.035059 3.386569 15 H 7.681521 6.270525 5.339848 3.956217 3.400893 16 H 6.962469 5.831119 4.573328 3.447270 2.153326 17 H 4.815017 3.980119 2.628025 2.152267 1.086099 18 H 2.547642 2.077057 1.010284 2.058139 2.585227 19 O 2.408797 1.208568 2.274574 2.797854 4.152489 20 H 1.086520 2.119373 3.360804 4.572426 5.729297 21 H 1.093154 2.149588 2.749679 4.048887 4.864087 22 H 1.092912 2.146206 2.730152 4.079685 5.065257 6 7 8 9 10 6 C 0.000000 7 C 1.362359 0.000000 8 C 2.434139 1.465668 0.000000 9 C 2.833494 2.520289 1.461349 0.000000 10 H 3.907460 3.482975 2.190584 1.079466 0.000000 11 N 3.733157 2.550345 1.590006 2.544574 2.725616 12 O 4.042363 2.740879 2.367643 3.600990 3.914784 13 O 4.623284 3.592125 2.376826 2.722788 2.418284 14 H 3.031064 2.052712 1.113512 2.057945 2.580381 15 H 2.149344 1.082100 2.198198 3.491009 4.362108 16 H 1.082303 2.128271 3.430486 3.913898 4.986996 17 H 2.142411 3.365861 3.861322 3.369676 4.283017 18 H 3.987478 4.774782 4.520325 3.306338 3.684872 19 O 5.144215 5.132283 4.050863 2.735705 2.217441 20 H 7.001014 7.325568 6.438598 5.028403 4.603433 21 H 6.223007 6.845048 6.286150 4.942396 4.900476 22 H 6.419031 6.938891 6.258878 4.812221 4.574822 11 12 13 14 15 11 N 0.000000 12 O 1.206455 0.000000 13 O 1.204412 2.176867 0.000000 14 H 2.081777 2.714243 2.790302 0.000000 15 H 2.766926 2.469818 3.948077 2.536331 0.000000 16 H 4.611234 4.713478 5.579584 3.950150 2.498358 17 H 5.264449 5.873186 5.829476 4.432376 4.280848 18 H 5.750286 6.703950 5.844873 5.037538 5.844209 19 O 4.884395 6.052961 4.529985 4.106851 6.113502 20 H 7.324330 8.498732 6.905300 6.573617 8.373075 21 H 7.457661 8.543156 7.310005 6.475779 7.911357 22 H 7.161073 8.287952 6.822844 6.674709 8.016056 16 17 18 19 20 16 H 0.000000 17 H 2.443774 0.000000 18 H 4.647616 2.360931 0.000000 19 O 6.147828 4.676126 3.149745 0.000000 20 H 7.864888 5.814047 3.601719 2.545666 0.000000 21 H 6.922276 4.665566 2.560518 3.111540 1.777116 22 H 7.191339 4.972616 2.613226 3.119341 1.779076 21 22 21 H 0.000000 22 H 1.769554 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303085 -0.490238 -0.157700 2 6 0 -2.823866 -0.543246 0.105171 3 7 0 -2.100796 0.566821 -0.377549 4 6 0 -0.749759 0.767933 -0.146873 5 6 0 -0.221120 2.077390 -0.173146 6 6 0 1.135780 2.375757 0.048081 7 6 0 2.020045 1.376953 0.324643 8 6 0 1.521898 0.002209 0.425196 9 6 0 0.138374 -0.276387 0.046004 10 1 0 -0.167253 -1.306536 -0.057103 11 7 0 2.547376 -1.075299 -0.136492 12 8 0 3.706045 -0.740363 -0.107553 13 8 0 2.067484 -2.119886 -0.495864 14 1 0 1.584317 -0.241318 1.509957 15 1 0 3.068222 1.561691 0.519927 16 1 0 1.465560 3.405281 -0.003946 17 1 0 -0.893122 2.900847 -0.396625 18 1 0 -2.634062 1.343876 -0.741537 19 8 0 -2.254459 -1.441399 0.679394 20 1 0 -4.760578 -1.394158 0.234927 21 1 0 -4.752092 0.380541 0.327195 22 1 0 -4.499215 -0.419927 -1.230568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4750885 0.4811339 0.3752907 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.5021721004 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= 405 RedAO= T EigKep= 1.75D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000078 0.000084 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(RB3LYP) = -645.242084227 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0037 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 0.000023025 0.000001214 0.000015721 2 6 -0.000042351 -0.000079198 0.000039380 3 7 -0.000078980 0.000126557 0.000064211 4 6 0.000145685 0.000165067 -0.000070206 5 6 -0.000093190 -0.000209606 -0.000117520 6 6 -0.000042096 -0.000034321 0.000041312 7 6 0.000025952 0.000077322 -0.000044206 8 6 -0.000022271 -0.000076898 0.000090852 9 6 0.000039308 -0.000017943 0.000134531 10 1 0.000007475 -0.000007689 -0.000020604 11 7 0.000194235 -0.000008007 0.000132145 12 8 -0.000104265 -0.000013058 -0.000149891 13 8 -0.000095305 -0.000009330 -0.000000380 14 1 -0.000048383 0.000034617 -0.000024139 15 1 0.000047977 -0.000016718 -0.000001256 16 1 -0.000024786 0.000050175 -0.000009548 17 1 0.000018372 0.000024292 0.000013917 18 1 0.000036751 -0.000030286 0.000009319 19 8 0.000027672 0.000028376 -0.000081371 20 1 -0.000013188 -0.000012967 -0.000017172 21 1 -0.000006925 0.000015558 0.000010846 22 1 0.000005289 -0.000007157 -0.000015940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209606 RMS 0.000070275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204180 RMS 0.000045874 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.02D-06 DEPred=-5.82D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.0471D+00 6.1861D-02 Trust test= 8.61D-01 RLast= 2.06D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00117 0.00543 0.00606 0.01144 0.01420 Eigenvalues --- 0.01521 0.01580 0.01728 0.01980 0.02084 Eigenvalues --- 0.02380 0.02704 0.02843 0.03294 0.03776 Eigenvalues --- 0.04643 0.06762 0.07224 0.07412 0.07437 Eigenvalues --- 0.13796 0.14836 0.15891 0.15965 0.15996 Eigenvalues --- 0.16002 0.16102 0.16273 0.16416 0.18896 Eigenvalues --- 0.20919 0.21946 0.22833 0.23321 0.23974 Eigenvalues --- 0.24801 0.24945 0.25443 0.26433 0.30127 Eigenvalues --- 0.30636 0.31783 0.32180 0.32215 0.32233 Eigenvalues --- 0.33183 0.33244 0.33407 0.34658 0.38007 Eigenvalues --- 0.42631 0.44562 0.47392 0.50508 0.52033 Eigenvalues --- 0.54713 0.60355 0.90759 0.94432 1.00720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.88454264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10987 0.00320 -0.16408 0.05101 Iteration 1 RMS(Cart)= 0.00282028 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84088 0.00001 0.00000 0.00003 0.00003 2.84092 R2 2.05323 0.00002 0.00000 0.00006 0.00006 2.05328 R3 2.06576 0.00001 -0.00000 0.00003 0.00003 2.06579 R4 2.06530 0.00001 0.00001 0.00003 0.00003 2.06534 R5 2.66451 0.00005 0.00006 0.00013 0.00019 2.66470 R6 2.28386 -0.00008 -0.00002 -0.00013 -0.00015 2.28371 R7 2.61777 -0.00002 -0.00005 -0.00018 -0.00023 2.61754 R8 1.90916 0.00000 -0.00001 0.00001 0.00000 1.90916 R9 2.66902 -0.00020 0.00011 -0.00046 -0.00035 2.66866 R10 2.61615 0.00011 0.00001 0.00033 0.00035 2.61650 R11 2.65850 0.00001 0.00007 0.00005 0.00012 2.65862 R12 2.05243 0.00002 -0.00000 0.00004 0.00004 2.05247 R13 2.57449 -0.00004 -0.00017 0.00008 -0.00009 2.57439 R14 2.04526 0.00001 -0.00001 0.00004 0.00003 2.04529 R15 2.76971 0.00005 0.00008 0.00006 0.00014 2.76985 R16 2.04487 0.00001 0.00001 -0.00001 -0.00000 2.04487 R17 2.76155 0.00001 0.00011 -0.00015 -0.00004 2.76151 R18 3.00468 0.00002 -0.00077 0.00069 -0.00008 3.00460 R19 2.10423 0.00005 0.00000 0.00023 0.00024 2.10447 R20 2.03990 0.00001 -0.00000 0.00004 0.00004 2.03994 R21 2.27987 -0.00018 0.00010 -0.00035 -0.00025 2.27962 R22 2.27601 0.00004 0.00008 -0.00004 0.00004 2.27605 A1 1.89841 0.00001 -0.00001 0.00003 0.00002 1.89843 A2 1.93337 -0.00002 -0.00002 -0.00013 -0.00015 1.93322 A3 1.92890 0.00002 0.00006 0.00014 0.00020 1.92910 A4 1.90653 0.00000 0.00000 -0.00002 -0.00002 1.90651 A5 1.90996 -0.00001 -0.00002 -0.00007 -0.00009 1.90987 A6 1.88650 0.00001 -0.00001 0.00005 0.00004 1.88654 A7 2.00090 -0.00005 -0.00004 -0.00022 -0.00026 2.00065 A8 2.18080 -0.00003 0.00000 0.00003 0.00004 2.18084 A9 2.10148 0.00008 0.00004 0.00018 0.00022 2.10170 A10 2.16209 0.00015 0.00025 0.00066 0.00091 2.16300 A11 2.04676 -0.00005 -0.00007 0.00006 -0.00001 2.04674 A12 2.05232 -0.00009 0.00002 -0.00023 -0.00021 2.05210 A13 2.09041 -0.00007 -0.00009 -0.00008 -0.00018 2.09023 A14 2.14047 0.00010 0.00018 0.00024 0.00043 2.14090 A15 2.05087 -0.00003 -0.00009 -0.00020 -0.00029 2.05058 A16 2.15881 0.00003 0.00008 0.00003 0.00011 2.15893 A17 2.06595 0.00001 -0.00005 0.00023 0.00017 2.06613 A18 2.05820 -0.00005 -0.00003 -0.00025 -0.00028 2.05792 A19 2.09725 0.00004 -0.00004 0.00019 0.00014 2.09739 A20 2.08068 -0.00004 -0.00003 -0.00026 -0.00029 2.08039 A21 2.10526 0.00000 0.00007 0.00007 0.00014 2.10540 A22 2.07257 -0.00001 0.00004 -0.00020 -0.00017 2.07241 A23 2.14146 -0.00002 0.00010 -0.00005 0.00005 2.14151 A24 2.06800 0.00003 -0.00015 0.00026 0.00011 2.06811 A25 2.07464 -0.00007 -0.00005 -0.00014 -0.00019 2.07445 A26 1.97381 0.00010 -0.00006 0.00132 0.00127 1.97508 A27 1.82649 0.00000 -0.00022 -0.00060 -0.00082 1.82567 A28 1.97115 -0.00003 -0.00008 0.00050 0.00042 1.97158 A29 1.83813 0.00001 -0.00016 -0.00087 -0.00103 1.83710 A30 1.73126 -0.00001 0.00067 -0.00074 -0.00007 1.73119 A31 2.09405 0.00005 0.00001 0.00016 0.00017 2.09422 A32 2.12344 -0.00004 -0.00005 -0.00027 -0.00032 2.12312 A33 2.06550 -0.00000 0.00003 0.00010 0.00013 2.06563 A34 2.00733 0.00003 0.00006 0.00031 0.00037 2.00770 A35 2.02214 -0.00003 0.00002 -0.00022 -0.00020 2.02194 A36 2.25312 -0.00001 -0.00006 -0.00015 -0.00021 2.25291 D1 3.12358 -0.00000 -0.00015 -0.00060 -0.00075 3.12282 D2 -0.01869 -0.00000 -0.00016 -0.00090 -0.00106 -0.01975 D3 -1.06395 -0.00001 -0.00016 -0.00070 -0.00086 -1.06481 D4 2.07697 -0.00001 -0.00018 -0.00099 -0.00117 2.07580 D5 1.02644 -0.00000 -0.00015 -0.00062 -0.00077 1.02566 D6 -2.11582 -0.00000 -0.00017 -0.00092 -0.00108 -2.11691 D7 3.04677 0.00002 0.00030 0.00075 0.00105 3.04783 D8 0.13502 -0.00003 -0.00074 -0.00174 -0.00248 0.13254 D9 -0.09418 0.00002 0.00031 0.00103 0.00134 -0.09284 D10 -3.00594 -0.00003 -0.00072 -0.00146 -0.00219 -3.00813 D11 -2.69973 -0.00004 -0.00070 -0.00355 -0.00425 -2.70398 D12 0.50082 -0.00003 -0.00073 -0.00275 -0.00348 0.49734 D13 0.21135 0.00001 0.00033 -0.00101 -0.00068 0.21067 D14 -2.87128 0.00002 0.00029 -0.00021 0.00009 -2.87120 D15 -3.14049 -0.00001 0.00004 0.00024 0.00027 -3.14021 D16 -0.02183 0.00001 0.00019 0.00030 0.00049 -0.02133 D17 -0.05487 -0.00001 0.00008 -0.00051 -0.00043 -0.05529 D18 3.06379 0.00001 0.00024 -0.00045 -0.00021 3.06358 D19 -3.02820 -0.00000 -0.00002 0.00002 -0.00000 -3.02820 D20 0.09166 -0.00001 -0.00021 -0.00071 -0.00092 0.09074 D21 0.17109 0.00000 -0.00005 0.00080 0.00075 0.17184 D22 -2.99224 -0.00001 -0.00025 0.00007 -0.00017 -2.99241 D23 -0.01657 0.00003 0.00028 0.00046 0.00074 -0.01583 D24 3.12542 0.00003 0.00014 0.00059 0.00073 3.12615 D25 -3.13532 0.00000 0.00013 0.00039 0.00052 -3.13480 D26 0.00667 0.00001 -0.00002 0.00052 0.00050 0.00717 D27 -0.03148 -0.00002 -0.00064 -0.00064 -0.00128 -0.03276 D28 -3.12087 -0.00002 -0.00024 -0.00070 -0.00095 -3.12181 D29 3.10971 -0.00003 -0.00049 -0.00077 -0.00126 3.10844 D30 0.02032 -0.00003 -0.00010 -0.00083 -0.00093 0.01939 D31 0.14590 0.00000 0.00066 0.00090 0.00156 0.14746 D32 2.51886 -0.00000 0.00041 0.00319 0.00360 2.52245 D33 -1.89827 0.00003 0.00105 0.00255 0.00360 -1.89468 D34 -3.04568 0.00000 0.00028 0.00095 0.00123 -3.04444 D35 -0.67272 -0.00000 0.00004 0.00324 0.00327 -0.66944 D36 1.19334 0.00003 0.00068 0.00259 0.00327 1.19661 D37 -0.21975 0.00001 -0.00031 -0.00101 -0.00132 -0.22108 D38 2.94286 0.00002 -0.00012 -0.00031 -0.00043 2.94243 D39 -2.59380 -0.00004 -0.00007 -0.00364 -0.00371 -2.59751 D40 0.56881 -0.00004 0.00012 -0.00293 -0.00281 0.56600 D41 1.81829 -0.00002 -0.00073 -0.00253 -0.00326 1.81503 D42 -1.30228 -0.00002 -0.00054 -0.00182 -0.00237 -1.30464 D43 0.44902 0.00005 -0.00025 -0.00178 -0.00202 0.44700 D44 -2.72624 -0.00004 0.00029 -0.00342 -0.00313 -2.72937 D45 2.86840 0.00002 -0.00046 0.00005 -0.00041 2.86799 D46 -0.30685 -0.00006 0.00008 -0.00159 -0.00152 -0.30837 D47 -1.47671 0.00002 -0.00033 -0.00115 -0.00147 -1.47819 D48 1.63122 -0.00007 0.00021 -0.00279 -0.00258 1.62863 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012934 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-9.279048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043718 -0.071837 -0.051047 2 6 0 0.001043 -0.265464 1.439107 3 7 0 1.191240 0.175392 2.053480 4 6 0 1.395239 0.188502 3.423456 5 6 0 2.327018 1.089014 3.984850 6 6 0 2.600166 1.171606 5.362487 7 6 0 1.938191 0.368079 6.241136 8 6 0 0.914430 -0.546029 5.726622 9 6 0 0.769175 -0.700418 4.280751 10 1 0 0.151053 -1.504277 3.910572 11 7 0 0.863323 -1.930627 6.506538 12 8 0 1.267842 -1.891921 7.642353 13 8 0 0.394513 -2.858734 5.898678 14 1 0 -0.050294 -0.110915 6.073282 15 1 0 2.102956 0.409804 7.309803 16 1 0 3.340098 1.879697 5.712516 17 1 0 2.880736 1.742201 3.316715 18 1 0 1.849442 0.681339 1.477749 19 8 0 -0.884919 -0.752908 2.100854 20 1 0 -0.987366 -0.458786 -0.425735 21 1 0 0.037982 0.987849 -0.306810 22 1 0 0.782803 -0.601595 -0.531376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503347 0.000000 3 N 2.452606 1.410099 0.000000 4 C 3.769688 2.467288 1.385143 0.000000 5 C 4.822493 3.704806 2.419688 1.412197 0.000000 6 C 6.151636 4.920724 3.731895 2.485595 1.406881 7 C 6.611585 5.216647 4.258113 2.875129 2.400366 8 C 5.875745 4.392697 3.753538 2.464810 2.775345 9 C 4.452010 2.975594 2.430210 1.384590 2.390920 10 H 4.217138 2.768629 2.711470 2.156567 3.386074 11 N 6.876027 5.403254 4.936859 3.778761 4.197564 12 O 8.013819 6.536850 5.959459 4.705686 4.835819 13 O 6.584685 5.173746 4.962484 4.051398 4.793957 14 H 6.124458 4.637036 4.216893 3.033281 3.384227 15 H 7.682597 6.272089 5.339954 3.956454 3.401005 16 H 6.962569 5.832070 4.572832 3.447088 2.153216 17 H 4.815079 3.981050 2.627746 2.152225 1.086121 18 H 2.547262 2.077139 1.010286 2.057903 2.584538 19 O 2.408767 1.208487 2.274736 2.799044 4.154355 20 H 1.086550 2.119424 3.360805 4.572970 5.730104 21 H 1.093171 2.149507 2.749738 4.049195 4.865005 22 H 1.092930 2.146377 2.729836 4.079218 5.063502 6 7 8 9 10 6 C 0.000000 7 C 1.362310 0.000000 8 C 2.434043 1.465743 0.000000 9 C 2.833223 2.520197 1.461328 0.000000 10 H 3.907244 3.482974 2.190667 1.079489 0.000000 11 N 3.734879 2.551437 1.589966 2.544878 2.725461 12 O 4.044511 2.742330 2.367773 3.601210 3.914546 13 O 4.625585 3.593402 2.376661 2.723304 2.417931 14 H 3.029030 2.052239 1.113638 2.057233 2.580564 15 H 2.149325 1.082099 2.198333 3.490948 4.362155 16 H 1.082319 2.128326 3.430482 3.913642 4.986812 17 H 2.142307 3.365833 3.861347 3.369635 4.282925 18 H 3.986871 4.774501 4.520354 3.306516 3.685115 19 O 5.146632 5.135026 4.052981 2.736921 2.216500 20 H 7.002291 7.327329 6.440182 5.029397 4.603543 21 H 6.224105 6.846203 6.286752 4.942732 4.899978 22 H 6.417528 6.938451 6.259629 4.813161 4.576553 11 12 13 14 15 11 N 0.000000 12 O 1.206321 0.000000 13 O 1.204432 2.176656 0.000000 14 H 2.081767 2.715041 2.789058 0.000000 15 H 2.767588 2.471020 3.948846 2.537049 0.000000 16 H 4.613399 4.716313 5.582459 3.948094 2.498485 17 H 5.266363 5.875321 5.832361 4.429857 4.280767 18 H 5.751827 6.705391 5.847525 5.035433 5.843873 19 O 4.883997 6.053093 4.527131 4.109615 6.116571 20 H 7.324464 8.499052 6.904169 6.575435 8.375146 21 H 7.457908 8.543700 7.309678 6.474615 7.912713 22 H 7.162753 8.289152 6.825763 6.675052 8.015598 16 17 18 19 20 16 H 0.000000 17 H 2.443314 0.000000 18 H 4.646652 2.360252 0.000000 19 O 6.150243 4.678038 3.149929 0.000000 20 H 7.865976 5.814850 3.601474 2.545713 0.000000 21 H 6.923269 4.666929 2.561247 3.111081 1.777141 22 H 7.189072 4.970161 2.611555 3.119747 1.779059 21 22 21 H 0.000000 22 H 1.769610 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303311 -0.490229 -0.157743 2 6 0 -2.823970 -0.544312 0.104325 3 7 0 -2.101362 0.568001 -0.374191 4 6 0 -0.750160 0.768937 -0.145066 5 6 0 -0.221773 2.078290 -0.171560 6 6 0 1.135443 2.376882 0.047805 7 6 0 2.020605 1.378236 0.321821 8 6 0 1.522765 0.003366 0.423265 9 6 0 0.138854 -0.275279 0.045607 10 1 0 -0.166929 -1.305416 -0.057408 11 7 0 2.547702 -1.075802 -0.136104 12 8 0 3.706424 -0.741375 -0.109036 13 8 0 2.067346 -2.121692 -0.491110 14 1 0 1.584714 -0.238319 1.508594 15 1 0 3.069188 1.563133 0.514753 16 1 0 1.464510 3.406677 -0.003690 17 1 0 -0.894103 2.901924 -0.393502 18 1 0 -2.634962 1.345515 -0.736709 19 8 0 -2.254365 -1.444625 0.674786 20 1 0 -4.760558 -1.396157 0.230600 21 1 0 -4.752142 0.378083 0.331753 22 1 0 -4.500059 -0.414638 -1.230157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4740445 0.4811736 0.3750900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4390821520 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= 405 RedAO= T EigKep= 1.75D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000017 -0.000030 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(RB3LYP) = -645.242085576 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0037 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 0.000014267 -0.000006971 -0.000003618 2 6 0.000022519 -0.000029284 0.000001379 3 7 -0.000088331 0.000074897 0.000025781 4 6 0.000082943 -0.000000568 -0.000015946 5 6 -0.000008437 -0.000054258 0.000005359 6 6 -0.000011376 0.000002499 -0.000070770 7 6 -0.000058351 -0.000053961 0.000036216 8 6 0.000040023 -0.000024028 0.000053549 9 6 0.000005749 -0.000030669 0.000058928 10 1 -0.000016439 -0.000001081 -0.000007239 11 7 0.000041689 0.000036287 -0.000008609 12 8 0.000040124 0.000075675 -0.000004531 13 8 -0.000060079 -0.000023492 -0.000077026 14 1 -0.000029456 0.000016623 -0.000003076 15 1 0.000019174 0.000002121 0.000013870 16 1 -0.000009917 0.000011271 0.000006218 17 1 0.000004263 0.000009861 0.000009475 18 1 0.000017621 -0.000016710 0.000006004 19 8 0.000001036 0.000006526 -0.000021345 20 1 -0.000000211 -0.000002734 -0.000004773 21 1 -0.000007795 0.000005614 0.000006632 22 1 0.000000984 0.000002385 -0.000006479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088331 RMS 0.000033162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122593 RMS 0.000027550 Search for a local minimum. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.35D-06 DEPred=-9.28D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.0471D+00 4.0358D-02 Trust test= 1.45D+00 RLast= 1.35D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00120 0.00388 0.00576 0.00966 0.01282 Eigenvalues --- 0.01521 0.01571 0.01689 0.01980 0.02092 Eigenvalues --- 0.02412 0.02725 0.02847 0.03319 0.03809 Eigenvalues --- 0.04752 0.06869 0.07219 0.07362 0.07433 Eigenvalues --- 0.14264 0.14857 0.15782 0.15960 0.15996 Eigenvalues --- 0.16002 0.16117 0.16279 0.16403 0.18691 Eigenvalues --- 0.21518 0.21918 0.23006 0.23271 0.24080 Eigenvalues --- 0.24712 0.24947 0.25426 0.29514 0.30571 Eigenvalues --- 0.31197 0.31727 0.32181 0.32216 0.32228 Eigenvalues --- 0.33195 0.33263 0.33404 0.34690 0.37665 Eigenvalues --- 0.44200 0.44705 0.47518 0.50580 0.51694 Eigenvalues --- 0.55772 0.59314 0.91707 0.93876 1.00858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-2.28113602D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75291 0.06196 -0.48951 -0.59084 0.26548 Iteration 1 RMS(Cart)= 0.00430862 RMS(Int)= 0.00001982 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84092 0.00001 0.00009 -0.00004 0.00005 2.84096 R2 2.05328 0.00000 0.00006 -0.00003 0.00004 2.05332 R3 2.06579 0.00000 0.00005 -0.00003 0.00002 2.06581 R4 2.06534 0.00000 0.00007 -0.00005 0.00002 2.06536 R5 2.66470 -0.00000 0.00021 -0.00012 0.00009 2.66479 R6 2.28371 -0.00001 -0.00023 0.00010 -0.00013 2.28358 R7 2.61754 0.00000 -0.00047 0.00023 -0.00023 2.61731 R8 1.90916 -0.00000 -0.00001 -0.00000 -0.00001 1.90915 R9 2.66866 -0.00004 -0.00054 0.00029 -0.00025 2.66841 R10 2.61650 0.00003 0.00049 -0.00019 0.00030 2.61679 R11 2.65862 -0.00004 0.00061 -0.00048 0.00014 2.65876 R12 2.05247 0.00000 0.00006 -0.00003 0.00003 2.05250 R13 2.57439 0.00002 -0.00017 0.00015 -0.00002 2.57437 R14 2.04529 0.00000 0.00003 -0.00002 0.00001 2.04530 R15 2.76985 -0.00005 0.00014 -0.00015 -0.00002 2.76984 R16 2.04487 0.00002 0.00005 0.00001 0.00005 2.04492 R17 2.76151 -0.00001 0.00019 -0.00003 0.00016 2.76166 R18 3.00460 -0.00012 0.00006 -0.00115 -0.00109 3.00351 R19 2.10447 0.00003 -0.00003 0.00019 0.00017 2.10464 R20 2.03994 0.00001 0.00017 -0.00009 0.00008 2.04002 R21 2.27962 0.00001 -0.00032 0.00027 -0.00005 2.27956 R22 2.27605 0.00008 0.00014 0.00007 0.00021 2.27626 A1 1.89843 0.00000 -0.00000 -0.00000 -0.00000 1.89843 A2 1.93322 -0.00001 -0.00016 -0.00007 -0.00023 1.93299 A3 1.92910 0.00001 0.00034 -0.00004 0.00030 1.92939 A4 1.90651 -0.00000 -0.00000 -0.00004 -0.00004 1.90647 A5 1.90987 -0.00000 -0.00018 0.00010 -0.00009 1.90978 A6 1.88654 0.00000 0.00000 0.00006 0.00006 1.88660 A7 2.00065 -0.00002 -0.00014 -0.00009 -0.00023 2.00042 A8 2.18084 -0.00001 0.00023 -0.00016 0.00007 2.18091 A9 2.10170 0.00003 -0.00010 0.00025 0.00016 2.10186 A10 2.16300 0.00009 0.00070 0.00046 0.00114 2.16415 A11 2.04674 -0.00003 0.00030 -0.00015 0.00014 2.04688 A12 2.05210 -0.00006 0.00025 -0.00037 -0.00014 2.05197 A13 2.09023 -0.00004 0.00011 -0.00037 -0.00027 2.08997 A14 2.14090 0.00005 0.00027 0.00025 0.00052 2.14142 A15 2.05058 -0.00001 -0.00044 0.00018 -0.00026 2.05032 A16 2.15893 0.00001 0.00018 -0.00002 0.00016 2.15909 A17 2.06613 0.00001 0.00019 -0.00002 0.00017 2.06630 A18 2.05792 -0.00002 -0.00037 0.00004 -0.00032 2.05759 A19 2.09739 0.00002 0.00009 0.00004 0.00013 2.09752 A20 2.08039 -0.00000 -0.00063 0.00036 -0.00027 2.08012 A21 2.10540 -0.00001 0.00053 -0.00039 0.00014 2.10554 A22 2.07241 -0.00003 0.00001 -0.00015 -0.00015 2.07226 A23 2.14151 0.00000 0.00015 -0.00013 0.00004 2.14155 A24 2.06811 0.00003 -0.00015 0.00025 0.00011 2.06822 A25 2.07445 0.00003 -0.00028 0.00029 0.00002 2.07447 A26 1.97508 -0.00001 0.00178 -0.00092 0.00089 1.97597 A27 1.82567 -0.00001 -0.00052 -0.00018 -0.00069 1.82498 A28 1.97158 -0.00003 -0.00114 0.00083 -0.00030 1.97128 A29 1.83710 0.00000 -0.00091 0.00019 -0.00071 1.83639 A30 1.73119 0.00002 0.00103 -0.00035 0.00067 1.73187 A31 2.09422 -0.00002 0.00043 -0.00027 0.00015 2.09437 A32 2.12312 0.00000 -0.00058 0.00033 -0.00025 2.12287 A33 2.06563 0.00001 0.00013 -0.00005 0.00008 2.06571 A34 2.00770 -0.00008 0.00074 -0.00049 0.00025 2.00795 A35 2.02194 -0.00002 -0.00106 0.00082 -0.00024 2.02170 A36 2.25291 0.00011 0.00033 -0.00034 -0.00001 2.25290 D1 3.12282 -0.00000 -0.00053 -0.00087 -0.00140 3.12143 D2 -0.01975 -0.00000 -0.00168 -0.00028 -0.00196 -0.02170 D3 -1.06481 -0.00001 -0.00063 -0.00096 -0.00159 -1.06640 D4 2.07580 -0.00001 -0.00178 -0.00037 -0.00215 2.07365 D5 1.02566 -0.00000 -0.00051 -0.00096 -0.00147 1.02419 D6 -2.11691 -0.00000 -0.00166 -0.00037 -0.00203 -2.11894 D7 3.04783 0.00001 0.00101 0.00064 0.00165 3.04948 D8 0.13254 -0.00002 -0.00541 0.00102 -0.00439 0.12815 D9 -0.09284 0.00001 0.00211 0.00008 0.00218 -0.09065 D10 -3.00813 -0.00002 -0.00432 0.00046 -0.00386 -3.01199 D11 -2.70398 -0.00003 -0.00604 0.00021 -0.00583 -2.70981 D12 0.49734 -0.00003 -0.00475 -0.00101 -0.00576 0.49158 D13 0.21067 0.00001 0.00042 -0.00015 0.00026 0.21093 D14 -2.87120 0.00000 0.00170 -0.00137 0.00033 -2.87086 D15 -3.14021 -0.00001 0.00042 -0.00064 -0.00022 -3.14043 D16 -0.02133 -0.00000 0.00046 -0.00031 0.00015 -0.02119 D17 -0.05529 -0.00000 -0.00078 0.00052 -0.00026 -0.05555 D18 3.06358 0.00001 -0.00074 0.00085 0.00011 3.06369 D19 -3.02820 0.00000 -0.00071 0.00047 -0.00024 -3.02844 D20 0.09074 -0.00000 -0.00142 0.00044 -0.00098 0.08976 D21 0.17184 -0.00000 0.00053 -0.00070 -0.00017 0.17167 D22 -2.99241 -0.00001 -0.00018 -0.00073 -0.00091 -2.99332 D23 -0.01583 0.00001 0.00058 -0.00003 0.00055 -0.01528 D24 3.12615 0.00001 0.00027 0.00046 0.00073 3.12688 D25 -3.13480 -0.00000 0.00053 -0.00036 0.00018 -3.13463 D26 0.00717 -0.00000 0.00023 0.00013 0.00036 0.00753 D27 -0.03276 -0.00001 -0.00006 -0.00030 -0.00035 -0.03312 D28 -3.12181 -0.00001 -0.00046 0.00019 -0.00027 -3.12208 D29 3.10844 -0.00001 0.00025 -0.00079 -0.00054 3.10790 D30 0.01939 -0.00001 -0.00015 -0.00031 -0.00046 0.01893 D31 0.14746 0.00001 -0.00023 0.00017 -0.00007 0.14739 D32 2.52245 -0.00001 -0.00020 0.00076 0.00056 2.52302 D33 -1.89468 0.00000 0.00144 -0.00011 0.00134 -1.89334 D34 -3.04444 0.00001 0.00016 -0.00031 -0.00015 -3.04459 D35 -0.66944 -0.00001 0.00020 0.00028 0.00048 -0.66896 D36 1.19661 0.00000 0.00184 -0.00058 0.00126 1.19787 D37 -0.22108 -0.00001 -0.00005 0.00036 0.00031 -0.22077 D38 2.94243 -0.00000 0.00064 0.00039 0.00103 2.94346 D39 -2.59751 0.00001 -0.00131 0.00049 -0.00080 -2.59832 D40 0.56600 0.00002 -0.00061 0.00052 -0.00008 0.56591 D41 1.81503 0.00000 -0.00153 0.00045 -0.00109 1.81394 D42 -1.30464 0.00000 -0.00084 0.00048 -0.00037 -1.30501 D43 0.44700 -0.00002 -0.01020 -0.00044 -0.01063 0.43636 D44 -2.72937 -0.00002 -0.00988 -0.00066 -0.01053 -2.73989 D45 2.86799 -0.00001 -0.00986 -0.00007 -0.00994 2.85805 D46 -0.30837 -0.00002 -0.00955 -0.00028 -0.00983 -0.31820 D47 -1.47819 -0.00001 -0.01073 0.00024 -0.01049 -1.48868 D48 1.62863 -0.00001 -0.01041 0.00003 -0.01039 1.61824 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.024484 0.001800 NO RMS Displacement 0.004308 0.001200 NO Predicted change in Energy=-1.094005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042503 -0.072783 -0.051659 2 6 0 0.001349 -0.267410 1.438416 3 7 0 1.189132 0.178049 2.054249 4 6 0 1.393917 0.189889 3.423993 5 6 0 2.326704 1.089276 3.985182 6 6 0 2.600941 1.171157 5.362719 7 6 0 1.939508 0.367483 6.241622 8 6 0 0.914794 -0.545758 5.727494 9 6 0 0.767992 -0.699090 4.281584 10 1 0 0.148317 -1.501804 3.911393 11 7 0 0.862138 -1.930448 6.505968 12 8 0 1.277623 -1.896057 7.637927 13 8 0 0.381557 -2.854687 5.901198 14 1 0 -0.049157 -0.108992 6.074510 15 1 0 2.105350 0.408565 7.310175 16 1 0 3.341266 1.879091 5.712260 17 1 0 2.880392 1.742647 3.317176 18 1 0 1.847588 0.683796 1.478644 19 8 0 -0.883454 -0.758550 2.098858 20 1 0 -0.983494 -0.464682 -0.427933 21 1 0 0.033444 0.987639 -0.306186 22 1 0 0.787548 -0.597362 -0.531608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503372 0.000000 3 N 2.452487 1.410146 0.000000 4 C 3.769942 2.467972 1.385019 0.000000 5 C 4.822822 3.705926 2.419279 1.412063 0.000000 6 C 6.152291 4.922145 3.731682 2.485649 1.406954 7 C 6.612685 5.218270 4.258292 2.875455 2.400506 8 C 5.876967 4.394093 3.753917 2.465127 2.775334 9 C 4.452658 2.976187 2.430587 1.384748 2.390750 10 H 4.217144 2.767841 2.711861 2.156596 3.385929 11 N 6.875447 5.402475 4.936647 3.778516 4.197386 12 O 8.012290 6.535694 5.957114 4.703396 4.832735 13 O 6.584476 5.172522 4.964744 4.053500 4.796828 14 H 6.126280 4.639075 4.216427 3.032661 3.383172 15 H 7.683851 6.273859 5.340164 3.956812 3.401168 16 H 6.962935 5.833373 4.572337 3.446989 2.153123 17 H 4.815408 3.982330 2.627416 2.152226 1.086138 18 H 2.546897 2.077261 1.010281 2.057705 2.583931 19 O 2.408775 1.208419 2.274823 2.800346 4.156656 20 H 1.086569 2.119456 3.360749 4.573608 5.731299 21 H 1.093182 2.149376 2.750037 4.049880 4.866746 22 H 1.092941 2.146620 2.729320 4.078509 5.061141 6 7 8 9 10 6 C 0.000000 7 C 1.362298 0.000000 8 C 2.433916 1.465734 0.000000 9 C 2.833086 2.520273 1.461410 0.000000 10 H 3.907229 3.483184 2.190830 1.079532 0.000000 11 N 3.735024 2.551684 1.589390 2.544207 2.724903 12 O 4.041725 2.740688 2.367426 3.599652 3.913799 13 O 4.628504 3.595203 2.376061 2.723799 2.417440 14 H 3.027944 2.051765 1.113726 2.056826 2.580310 15 H 2.149358 1.082125 2.198416 3.491101 4.362477 16 H 1.082326 2.128405 3.430436 3.913513 4.986832 17 H 2.142181 3.365817 3.861348 3.369628 4.282965 18 H 3.986365 4.774355 4.520469 3.306717 3.685464 19 O 5.149521 5.138051 4.055365 2.737719 2.214106 20 H 7.003985 7.329353 6.442000 5.030130 4.602866 21 H 6.225931 6.847735 6.287558 4.942899 4.898827 22 H 6.415540 6.937910 6.260609 4.814307 4.578962 11 12 13 14 15 11 N 0.000000 12 O 1.206293 0.000000 13 O 1.204543 2.176725 0.000000 14 H 2.081902 2.719966 2.784671 0.000000 15 H 2.768267 2.470594 3.950378 2.537051 0.000000 16 H 4.613961 4.713656 5.586075 3.946981 2.498653 17 H 5.266248 5.871790 5.835823 4.428737 4.280713 18 H 5.751467 6.702035 5.850564 5.034694 5.843710 19 O 4.882935 6.053550 4.522371 4.113854 6.119880 20 H 7.323511 8.498211 6.901695 6.578851 8.377460 21 H 7.457038 8.542401 7.308644 6.474775 7.914359 22 H 7.163111 8.286621 6.829447 6.676780 8.015114 16 17 18 19 20 16 H 0.000000 17 H 2.442836 0.000000 18 H 4.645784 2.359672 0.000000 19 O 6.153217 4.680472 3.150177 0.000000 20 H 7.867578 5.816164 3.601259 2.545789 0.000000 21 H 6.925176 4.669465 2.563017 3.110324 1.777139 22 H 7.186110 4.966767 2.608863 3.120509 1.779029 21 22 21 H 0.000000 22 H 1.769666 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303481 -0.488316 -0.159709 2 6 0 -2.824200 -0.544398 0.102421 3 7 0 -2.101218 0.570125 -0.370491 4 6 0 -0.749763 0.769959 -0.142647 5 6 0 -0.220714 2.078886 -0.169850 6 6 0 1.136856 2.377011 0.048426 7 6 0 2.022058 1.378141 0.321432 8 6 0 1.523771 0.003482 0.423403 9 6 0 0.139223 -0.274612 0.047358 10 1 0 -0.167443 -1.304655 -0.054414 11 7 0 2.546694 -1.076799 -0.135866 12 8 0 3.704775 -0.739523 -0.120534 13 8 0 2.065948 -2.126457 -0.479410 14 1 0 1.585778 -0.237073 1.509070 15 1 0 3.070927 1.562734 0.513251 16 1 0 1.465903 3.406824 -0.002985 17 1 0 -0.892687 2.903008 -0.391145 18 1 0 -2.634345 1.348039 -0.732832 19 8 0 -2.255175 -1.447471 0.668943 20 1 0 -4.761038 -1.396618 0.222732 21 1 0 -4.752072 0.376920 0.335447 22 1 0 -4.500235 -0.405766 -1.231620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4732540 0.4813780 0.3749839 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4308543603 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= 405 RedAO= T EigKep= 1.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000097 -0.000016 0.000154 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242086777 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0037 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 0.000007559 -0.000022225 -0.000016458 2 6 0.000092916 0.000039761 -0.000019340 3 7 -0.000061052 -0.000009944 -0.000022553 4 6 -0.000029401 -0.000097920 0.000032307 5 6 0.000079334 0.000058401 0.000116951 6 6 -0.000028483 0.000028581 -0.000135151 7 6 -0.000038847 -0.000078231 0.000045201 8 6 0.000043765 0.000099657 -0.000064800 9 6 0.000005154 -0.000023337 0.000023798 10 1 -0.000009734 0.000001102 0.000014321 11 7 -0.000004021 -0.000065141 -0.000090817 12 8 0.000029532 0.000025205 0.000093069 13 8 -0.000011224 0.000058683 -0.000018063 14 1 -0.000029275 -0.000017494 0.000013308 15 1 0.000021303 0.000006533 -0.000015469 16 1 -0.000006378 -0.000006862 0.000020419 17 1 -0.000003971 -0.000007874 -0.000001938 18 1 -0.000008731 0.000010690 0.000003175 19 8 -0.000045161 -0.000013998 0.000013074 20 1 0.000005711 0.000004773 0.000003971 21 1 -0.000008096 -0.000000810 0.000003412 22 1 -0.000000900 0.000010450 0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135151 RMS 0.000044343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102114 RMS 0.000026312 Search for a local minimum. Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.20D-06 DEPred=-1.09D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.0471D+00 8.3939D-02 Trust test= 1.10D+00 RLast= 2.80D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00118 0.00331 0.00584 0.01002 0.01253 Eigenvalues --- 0.01539 0.01607 0.01678 0.01985 0.02096 Eigenvalues --- 0.02419 0.02731 0.02870 0.03307 0.03801 Eigenvalues --- 0.04980 0.06832 0.07214 0.07313 0.07435 Eigenvalues --- 0.14196 0.14838 0.15913 0.15976 0.15996 Eigenvalues --- 0.16032 0.16120 0.16271 0.16410 0.18430 Eigenvalues --- 0.21642 0.21909 0.23097 0.23289 0.24032 Eigenvalues --- 0.24689 0.25021 0.25401 0.29349 0.30574 Eigenvalues --- 0.30856 0.31697 0.32178 0.32216 0.32236 Eigenvalues --- 0.33076 0.33250 0.33405 0.34715 0.37260 Eigenvalues --- 0.43752 0.44606 0.47710 0.50520 0.51895 Eigenvalues --- 0.55799 0.61373 0.91552 0.96043 1.01359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-4.97271861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16165 0.11538 -0.12673 -0.09082 -0.10781 RFO-DIIS coefs: 0.04833 Iteration 1 RMS(Cart)= 0.00202947 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.00001 0.00003 0.00000 0.00003 2.84099 R2 2.05332 -0.00001 0.00003 -0.00003 -0.00000 2.05331 R3 2.06581 -0.00000 0.00002 -0.00001 0.00000 2.06582 R4 2.06536 -0.00001 0.00002 -0.00003 -0.00001 2.06535 R5 2.66479 -0.00004 0.00008 -0.00011 -0.00003 2.66476 R6 2.28358 0.00005 -0.00008 0.00007 -0.00002 2.28357 R7 2.61731 0.00003 -0.00016 0.00010 -0.00006 2.61725 R8 1.90915 -0.00000 -0.00000 -0.00000 -0.00001 1.90915 R9 2.66841 0.00007 -0.00019 0.00019 0.00000 2.66842 R10 2.61679 -0.00003 0.00019 -0.00009 0.00010 2.61689 R11 2.65876 -0.00010 0.00015 -0.00021 -0.00006 2.65870 R12 2.05250 -0.00001 0.00002 -0.00002 -0.00000 2.05250 R13 2.57437 0.00002 -0.00005 0.00007 0.00002 2.57439 R14 2.04530 -0.00000 0.00001 -0.00001 0.00000 2.04530 R15 2.76984 -0.00005 0.00004 -0.00019 -0.00015 2.76968 R16 2.04492 -0.00001 0.00002 -0.00004 -0.00002 2.04490 R17 2.76166 -0.00005 0.00005 -0.00014 -0.00008 2.76158 R18 3.00351 -0.00003 -0.00018 -0.00011 -0.00029 3.00322 R19 2.10464 0.00002 0.00006 0.00005 0.00011 2.10475 R20 2.04002 -0.00000 0.00005 -0.00002 0.00003 2.04005 R21 2.27956 0.00010 -0.00010 0.00014 0.00004 2.27960 R22 2.27626 -0.00003 0.00006 -0.00004 0.00003 2.27628 A1 1.89843 -0.00000 0.00000 -0.00002 -0.00002 1.89841 A2 1.93299 -0.00001 -0.00009 -0.00003 -0.00012 1.93287 A3 1.92939 0.00001 0.00014 0.00001 0.00015 1.92955 A4 1.90647 -0.00000 -0.00001 -0.00004 -0.00005 1.90642 A5 1.90978 0.00000 -0.00006 0.00007 0.00001 1.90979 A6 1.88660 0.00000 0.00002 0.00001 0.00002 1.88662 A7 2.00042 -0.00001 -0.00010 0.00001 -0.00009 2.00033 A8 2.18091 -0.00001 0.00006 -0.00006 0.00000 2.18091 A9 2.10186 0.00002 0.00004 0.00005 0.00009 2.10195 A10 2.16415 0.00008 0.00044 0.00021 0.00064 2.16479 A11 2.04688 -0.00004 0.00007 -0.00014 -0.00007 2.04681 A12 2.05197 -0.00004 -0.00000 -0.00013 -0.00014 2.05183 A13 2.08997 -0.00005 -0.00005 -0.00019 -0.00024 2.08973 A14 2.14142 0.00005 0.00019 0.00012 0.00032 2.14174 A15 2.05032 -0.00000 -0.00016 0.00008 -0.00008 2.05024 A16 2.15909 -0.00000 0.00008 -0.00003 0.00005 2.15914 A17 2.06630 -0.00001 0.00009 -0.00006 0.00002 2.06632 A18 2.05759 0.00001 -0.00016 0.00009 -0.00007 2.05752 A19 2.09752 0.00000 0.00006 -0.00001 0.00004 2.09756 A20 2.08012 0.00002 -0.00020 0.00018 -0.00002 2.08010 A21 2.10554 -0.00002 0.00014 -0.00016 -0.00002 2.10552 A22 2.07226 -0.00001 -0.00005 -0.00007 -0.00012 2.07214 A23 2.14155 -0.00002 0.00004 -0.00010 -0.00006 2.14149 A24 2.06822 0.00003 0.00000 0.00017 0.00018 2.06840 A25 2.07447 0.00004 -0.00007 0.00021 0.00014 2.07460 A26 1.97597 0.00000 0.00065 -0.00018 0.00047 1.97643 A27 1.82498 0.00000 -0.00032 0.00023 -0.00009 1.82489 A28 1.97128 -0.00005 -0.00020 -0.00018 -0.00038 1.97090 A29 1.83639 0.00000 -0.00043 0.00020 -0.00022 1.83616 A30 1.73187 -0.00000 0.00029 -0.00027 0.00002 1.73188 A31 2.09437 -0.00003 0.00013 -0.00015 -0.00002 2.09435 A32 2.12287 0.00003 -0.00019 0.00021 0.00002 2.12289 A33 2.06571 -0.00000 0.00006 -0.00006 -0.00001 2.06571 A34 2.00795 0.00001 0.00023 0.00000 0.00023 2.00818 A35 2.02170 -0.00006 -0.00026 -0.00008 -0.00034 2.02136 A36 2.25290 0.00005 0.00003 0.00007 0.00010 2.25300 D1 3.12143 -0.00000 -0.00043 -0.00062 -0.00105 3.12038 D2 -0.02170 0.00000 -0.00077 -0.00050 -0.00127 -0.02298 D3 -1.06640 -0.00001 -0.00049 -0.00071 -0.00120 -1.06760 D4 2.07365 -0.00001 -0.00084 -0.00059 -0.00142 2.07223 D5 1.02419 -0.00001 -0.00044 -0.00070 -0.00114 1.02305 D6 -2.11894 -0.00001 -0.00078 -0.00058 -0.00137 -2.12031 D7 3.04948 0.00001 0.00060 0.00016 0.00076 3.05024 D8 0.12815 0.00000 -0.00205 0.00053 -0.00152 0.12662 D9 -0.09065 0.00000 0.00093 0.00004 0.00097 -0.08968 D10 -3.01199 0.00000 -0.00172 0.00041 -0.00131 -3.01329 D11 -2.70981 -0.00001 -0.00265 -0.00003 -0.00268 -2.71249 D12 0.49158 -0.00001 -0.00229 -0.00040 -0.00270 0.48889 D13 0.21093 -0.00000 0.00002 -0.00040 -0.00038 0.21055 D14 -2.87086 -0.00001 0.00037 -0.00077 -0.00040 -2.87126 D15 -3.14043 -0.00000 0.00008 -0.00006 0.00001 -3.14042 D16 -0.02119 -0.00000 0.00017 -0.00019 -0.00002 -0.02120 D17 -0.05555 0.00001 -0.00024 0.00029 0.00004 -0.05551 D18 3.06369 0.00000 -0.00015 0.00016 0.00001 3.06371 D19 -3.02844 -0.00000 -0.00017 -0.00014 -0.00031 -3.02876 D20 0.08976 -0.00000 -0.00055 -0.00003 -0.00058 0.08917 D21 0.17167 -0.00001 0.00017 -0.00050 -0.00032 0.17134 D22 -2.99332 -0.00001 -0.00021 -0.00039 -0.00059 -2.99391 D23 -0.01528 0.00000 0.00030 0.00023 0.00053 -0.01475 D24 3.12688 -0.00001 0.00027 -0.00028 -0.00002 3.12686 D25 -3.13463 0.00001 0.00020 0.00036 0.00056 -3.13407 D26 0.00753 -0.00000 0.00017 -0.00016 0.00001 0.00755 D27 -0.03312 -0.00002 -0.00024 -0.00052 -0.00076 -0.03388 D28 -3.12208 -0.00001 -0.00025 -0.00054 -0.00080 -3.12288 D29 3.10790 -0.00001 -0.00021 -0.00000 -0.00021 3.10769 D30 0.01893 -0.00000 -0.00022 -0.00002 -0.00024 0.01869 D31 0.14739 0.00002 0.00015 0.00035 0.00050 0.14789 D32 2.52302 -0.00001 0.00055 0.00007 0.00062 2.52364 D33 -1.89334 -0.00001 0.00098 -0.00020 0.00078 -1.89256 D34 -3.04459 0.00002 0.00017 0.00036 0.00053 -3.04407 D35 -0.66896 -0.00001 0.00057 0.00007 0.00064 -0.66832 D36 1.19787 -0.00001 0.00099 -0.00019 0.00080 1.19867 D37 -0.22077 -0.00001 -0.00014 0.00019 0.00005 -0.22072 D38 2.94346 -0.00001 0.00023 0.00008 0.00030 2.94377 D39 -2.59832 -0.00000 -0.00089 0.00047 -0.00042 -2.59873 D40 0.56591 -0.00000 -0.00052 0.00036 -0.00016 0.56575 D41 1.81394 0.00002 -0.00091 0.00075 -0.00016 1.81378 D42 -1.30501 0.00002 -0.00054 0.00064 0.00010 -1.30492 D43 0.43636 0.00000 -0.00386 0.00024 -0.00362 0.43274 D44 -2.73989 -0.00002 -0.00394 -0.00003 -0.00397 -2.74386 D45 2.85805 0.00001 -0.00346 0.00015 -0.00331 2.85475 D46 -0.31820 -0.00001 -0.00354 -0.00012 -0.00365 -0.32186 D47 -1.48868 0.00000 -0.00385 0.00018 -0.00368 -1.49236 D48 1.61824 -0.00002 -0.00393 -0.00009 -0.00403 1.61422 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010353 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-2.366206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041788 -0.073290 -0.052018 2 6 0 0.001462 -0.268378 1.438031 3 7 0 1.188008 0.179186 2.054686 4 6 0 1.393116 0.190506 3.424355 5 6 0 2.326412 1.089510 3.985315 6 6 0 2.601276 1.171122 5.362711 7 6 0 1.940451 0.367119 6.241790 8 6 0 0.915079 -0.545434 5.727981 9 6 0 0.767259 -0.698379 4.282177 10 1 0 0.146721 -1.500560 3.912225 11 7 0 0.861542 -1.930363 6.505655 12 8 0 1.280975 -1.898064 7.636240 13 8 0 0.376078 -2.852634 5.901752 14 1 0 -0.048490 -0.108063 6.075479 15 1 0 2.107384 0.407565 7.310184 16 1 0 3.341987 1.878779 5.711996 17 1 0 2.880062 1.742810 3.317209 18 1 0 1.846378 0.685220 1.479239 19 8 0 -0.882905 -0.761267 2.097737 20 1 0 -0.981314 -0.467842 -0.429171 21 1 0 0.031060 0.987497 -0.305938 22 1 0 0.790200 -0.595071 -0.531652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503389 0.000000 3 N 2.452417 1.410131 0.000000 4 C 3.770107 2.468351 1.384987 0.000000 5 C 4.822917 3.706468 2.419086 1.412064 0.000000 6 C 6.152531 4.922835 3.731526 2.485656 1.406923 7 C 6.613263 5.219160 4.258324 2.875536 2.400520 8 C 5.877661 4.394897 3.754019 2.465120 2.775209 9 C 4.453150 2.976661 2.430816 1.384800 2.390739 10 H 4.217566 2.767853 2.712246 2.156669 3.385980 11 N 6.875159 5.402105 4.936386 3.778236 4.197332 12 O 8.011793 6.535351 5.956287 4.702624 4.831955 13 O 6.583824 5.171413 4.964985 4.053709 4.797607 14 H 6.127599 4.640486 4.216422 3.032462 3.382769 15 H 7.684542 6.274869 5.340193 3.956888 3.401144 16 H 6.963071 5.834052 4.572106 3.446979 2.153083 17 H 4.815301 3.982779 2.627152 2.152241 1.086138 18 H 2.546616 2.077201 1.010277 2.057587 2.583466 19 O 2.408784 1.208411 2.274860 2.801082 4.157889 20 H 1.086566 2.119453 3.360678 4.573949 5.731848 21 H 1.093184 2.149309 2.750354 4.050368 4.867638 22 H 1.092936 2.146739 2.728896 4.078067 5.059719 6 7 8 9 10 6 C 0.000000 7 C 1.362310 0.000000 8 C 2.433771 1.465653 0.000000 9 C 2.833056 2.520268 1.461366 0.000000 10 H 3.907254 3.483183 2.190801 1.079549 0.000000 11 N 3.735265 2.551880 1.589236 2.543724 2.724257 12 O 4.041290 2.740521 2.367476 3.599012 3.913161 13 O 4.629544 3.595789 2.375687 2.723391 2.416386 14 H 3.027476 2.051668 1.113784 2.056660 2.580082 15 H 2.149325 1.082113 2.198446 3.491114 4.362484 16 H 1.082327 2.128403 3.430298 3.913483 4.986866 17 H 2.142109 3.365794 3.861223 3.369645 4.283066 18 H 3.985891 4.774089 4.520357 3.306857 3.685904 19 O 5.151088 5.139822 4.056846 2.738389 2.213381 20 H 7.004788 7.330457 6.443047 5.030652 4.602901 21 H 6.226822 6.848605 6.288048 4.943174 4.898644 22 H 6.414278 6.937464 6.261075 4.814992 4.580614 11 12 13 14 15 11 N 0.000000 12 O 1.206312 0.000000 13 O 1.204557 2.176808 0.000000 14 H 2.081823 2.721683 2.782644 0.000000 15 H 2.768628 2.470868 3.950949 2.537353 0.000000 16 H 4.614333 4.713282 5.587386 3.946517 2.498584 17 H 5.266196 5.870866 5.836772 4.428341 4.280626 18 H 5.751177 6.700873 5.851223 5.034406 5.843384 19 O 4.882584 6.053900 4.519887 4.116474 6.121896 20 H 7.323039 8.497903 6.900024 6.581039 8.378784 21 H 7.456636 8.542069 7.307603 6.475265 7.915350 22 H 7.163225 8.285718 6.830576 6.677931 8.014653 16 17 18 19 20 16 H 0.000000 17 H 2.442717 0.000000 18 H 4.645176 2.359054 0.000000 19 O 6.154870 4.681607 3.150214 0.000000 20 H 7.868386 5.816578 3.601031 2.545790 0.000000 21 H 6.926193 4.670601 2.563905 3.109849 1.777105 22 H 7.184337 4.964569 2.607363 3.120992 1.779031 21 22 21 H 0.000000 22 H 1.769679 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303556 -0.487337 -0.160674 2 6 0 -2.824318 -0.544460 0.101569 3 7 0 -2.101051 0.570988 -0.368675 4 6 0 -0.749461 0.770337 -0.141399 5 6 0 -0.220250 2.079192 -0.168957 6 6 0 1.137414 2.377216 0.048675 7 6 0 2.022817 1.378262 0.320783 8 6 0 1.524354 0.003801 0.423408 9 6 0 0.139580 -0.274300 0.048372 10 1 0 -0.167297 -1.304374 -0.052620 11 7 0 2.546201 -1.077269 -0.135866 12 8 0 3.704190 -0.739431 -0.125099 13 8 0 2.064784 -2.128214 -0.474555 14 1 0 1.586771 -0.236312 1.509209 15 1 0 3.071906 1.562811 0.511366 16 1 0 1.466508 3.407001 -0.003009 17 1 0 -0.892187 2.903395 -0.390056 18 1 0 -2.633990 1.349259 -0.730518 19 8 0 -2.255682 -1.448901 0.666276 20 1 0 -4.761267 -1.396872 0.218631 21 1 0 -4.752066 0.376231 0.337461 22 1 0 -4.500244 -0.401072 -1.232299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4728562 0.4814733 0.3749345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4265936630 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= 405 RedAO= T EigKep= 1.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000049 -0.000011 0.000083 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(RB3LYP) = -645.242087057 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0037 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 0.000007853 -0.000024136 -0.000013611 2 6 0.000074841 0.000042669 -0.000008658 3 7 -0.000027432 -0.000030896 -0.000026538 4 6 -0.000071809 -0.000115087 0.000024390 5 6 0.000084952 0.000079768 0.000130873 6 6 0.000002688 0.000015408 -0.000130506 7 6 -0.000031696 -0.000060437 0.000040948 8 6 0.000029875 0.000092503 -0.000063200 9 6 0.000009449 0.000010865 -0.000032571 10 1 -0.000009511 0.000012317 0.000009452 11 7 -0.000045039 -0.000056421 -0.000069077 12 8 0.000029044 0.000007616 0.000065109 13 8 0.000017140 0.000028562 0.000022936 14 1 -0.000011172 -0.000021038 0.000015782 15 1 0.000009166 0.000008937 -0.000005488 16 1 -0.000007816 -0.000004980 0.000020016 17 1 -0.000007659 -0.000006227 -0.000005301 18 1 -0.000012559 0.000018523 0.000002019 19 8 -0.000036770 -0.000013611 0.000016021 20 1 0.000003725 0.000004301 0.000004318 21 1 -0.000007397 0.000000580 0.000001832 22 1 0.000000128 0.000010785 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130873 RMS 0.000042641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099018 RMS 0.000020568 Search for a local minimum. Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.80D-07 DEPred=-2.37D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.09D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00100 0.00295 0.00599 0.00959 0.01246 Eigenvalues --- 0.01542 0.01657 0.01681 0.01981 0.02094 Eigenvalues --- 0.02424 0.02744 0.02863 0.03305 0.03797 Eigenvalues --- 0.04837 0.06940 0.07214 0.07365 0.07576 Eigenvalues --- 0.14478 0.14774 0.15932 0.15978 0.16000 Eigenvalues --- 0.16046 0.16131 0.16267 0.16401 0.19698 Eigenvalues --- 0.21730 0.21962 0.23078 0.23270 0.24021 Eigenvalues --- 0.24838 0.25001 0.26985 0.29309 0.30513 Eigenvalues --- 0.31522 0.31691 0.32177 0.32220 0.32239 Eigenvalues --- 0.32984 0.33245 0.33407 0.34735 0.36820 Eigenvalues --- 0.41909 0.44557 0.47707 0.50474 0.52145 Eigenvalues --- 0.54391 0.62838 0.91513 0.95477 1.00909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.59853714D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18848 -1.04978 -0.35170 0.03535 0.07983 RFO-DIIS coefs: 0.17945 -0.08162 Iteration 1 RMS(Cart)= 0.00209059 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84099 0.00000 0.00002 0.00002 0.00004 2.84104 R2 2.05331 -0.00001 -0.00002 0.00001 -0.00001 2.05330 R3 2.06582 -0.00000 -0.00000 0.00002 0.00001 2.06583 R4 2.06535 -0.00001 -0.00003 0.00001 -0.00002 2.06533 R5 2.66476 -0.00004 -0.00008 -0.00004 -0.00011 2.66465 R6 2.28357 0.00004 0.00002 0.00001 0.00003 2.28359 R7 2.61725 0.00002 -0.00001 0.00001 -0.00001 2.61724 R8 1.90915 -0.00000 -0.00001 0.00001 0.00000 1.90915 R9 2.66842 0.00010 0.00011 0.00011 0.00021 2.66863 R10 2.61689 -0.00005 0.00004 -0.00007 -0.00004 2.61686 R11 2.65870 -0.00010 -0.00020 -0.00007 -0.00027 2.65843 R12 2.05250 -0.00000 -0.00001 0.00001 -0.00001 2.05250 R13 2.57439 0.00002 0.00010 0.00004 0.00015 2.57454 R14 2.04530 -0.00000 -0.00000 0.00001 0.00000 2.04530 R15 2.76968 -0.00003 -0.00024 0.00005 -0.00019 2.76949 R16 2.04490 -0.00000 -0.00003 0.00001 -0.00002 2.04487 R17 2.76158 -0.00001 -0.00014 0.00010 -0.00004 2.76154 R18 3.00322 0.00003 -0.00047 0.00047 0.00000 3.00322 R19 2.10475 0.00001 0.00016 -0.00005 0.00011 2.10486 R20 2.04005 -0.00001 0.00001 -0.00002 -0.00001 2.04004 R21 2.27960 0.00007 0.00011 -0.00002 0.00010 2.27970 R22 2.27628 -0.00004 0.00002 -0.00006 -0.00004 2.27625 A1 1.89841 -0.00000 -0.00003 -0.00001 -0.00005 1.89836 A2 1.93287 -0.00000 -0.00012 -0.00002 -0.00013 1.93274 A3 1.92955 0.00001 0.00013 0.00005 0.00018 1.92973 A4 1.90642 -0.00000 -0.00007 -0.00004 -0.00011 1.90631 A5 1.90979 0.00000 0.00006 0.00003 0.00008 1.90988 A6 1.88662 -0.00000 0.00004 -0.00002 0.00002 1.88664 A7 2.00033 0.00000 -0.00009 0.00003 -0.00006 2.00026 A8 2.18091 -0.00001 -0.00002 -0.00004 -0.00006 2.18085 A9 2.10195 0.00001 0.00011 0.00001 0.00012 2.10207 A10 2.16479 0.00004 0.00067 -0.00003 0.00064 2.16543 A11 2.04681 -0.00002 -0.00012 -0.00007 -0.00018 2.04663 A12 2.05183 -0.00002 -0.00021 -0.00001 -0.00022 2.05160 A13 2.08973 -0.00003 -0.00032 -0.00005 -0.00037 2.08936 A14 2.14174 0.00003 0.00033 0.00004 0.00037 2.14212 A15 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05024 A16 2.15914 -0.00000 0.00002 0.00003 0.00005 2.15918 A17 2.06632 -0.00001 0.00000 -0.00009 -0.00008 2.06624 A18 2.05752 0.00001 -0.00002 0.00006 0.00003 2.05756 A19 2.09756 -0.00000 0.00005 -0.00004 0.00001 2.09757 A20 2.08010 0.00002 0.00008 0.00007 0.00015 2.08025 A21 2.10552 -0.00002 -0.00013 -0.00003 -0.00016 2.10536 A22 2.07214 -0.00000 -0.00016 0.00005 -0.00011 2.07203 A23 2.14149 -0.00001 -0.00009 -0.00004 -0.00013 2.14136 A24 2.06840 0.00002 0.00026 -0.00001 0.00024 2.06864 A25 2.07460 0.00002 0.00027 -0.00006 0.00020 2.07480 A26 1.97643 -0.00003 0.00028 -0.00014 0.00014 1.97657 A27 1.82489 0.00000 -0.00013 0.00011 -0.00003 1.82487 A28 1.97090 0.00001 -0.00015 0.00008 -0.00007 1.97083 A29 1.83616 0.00000 -0.00018 0.00011 -0.00008 1.83609 A30 1.73188 -0.00001 -0.00022 -0.00007 -0.00029 1.73159 A31 2.09435 -0.00002 -0.00012 0.00002 -0.00009 2.09426 A32 2.12289 0.00002 0.00014 -0.00006 0.00008 2.12297 A33 2.06571 0.00000 -0.00002 0.00003 0.00001 2.06571 A34 2.00818 -0.00001 0.00013 -0.00005 0.00009 2.00827 A35 2.02136 0.00001 -0.00017 0.00010 -0.00007 2.02129 A36 2.25300 0.00000 0.00002 -0.00004 -0.00002 2.25298 D1 3.12038 -0.00000 -0.00127 -0.00047 -0.00174 3.11864 D2 -0.02298 0.00000 -0.00136 -0.00047 -0.00184 -0.02481 D3 -1.06760 -0.00001 -0.00145 -0.00053 -0.00198 -1.06958 D4 2.07223 -0.00001 -0.00154 -0.00054 -0.00208 2.07015 D5 1.02305 -0.00001 -0.00140 -0.00053 -0.00192 1.02112 D6 -2.12031 -0.00000 -0.00149 -0.00053 -0.00202 -2.12233 D7 3.05024 0.00000 0.00080 -0.00021 0.00059 3.05082 D8 0.12662 0.00001 -0.00108 0.00043 -0.00065 0.12597 D9 -0.08968 -0.00000 0.00089 -0.00021 0.00068 -0.08900 D10 -3.01329 0.00000 -0.00099 0.00043 -0.00056 -3.01385 D11 -2.71249 -0.00001 -0.00263 -0.00010 -0.00272 -2.71521 D12 0.48889 -0.00001 -0.00291 0.00012 -0.00279 0.48609 D13 0.21055 -0.00001 -0.00073 -0.00075 -0.00148 0.20907 D14 -2.87126 -0.00001 -0.00102 -0.00053 -0.00155 -2.87281 D15 -3.14042 0.00000 -0.00010 0.00029 0.00019 -3.14023 D16 -0.02120 -0.00000 -0.00021 0.00028 0.00007 -0.02114 D17 -0.05551 0.00001 0.00018 0.00008 0.00027 -0.05524 D18 3.06371 0.00000 0.00007 0.00007 0.00014 3.06385 D19 -3.02876 -0.00000 -0.00028 -0.00020 -0.00048 -3.02923 D20 0.08917 -0.00000 -0.00052 -0.00040 -0.00091 0.08826 D21 0.17134 -0.00000 -0.00055 0.00001 -0.00053 0.17081 D22 -2.99391 -0.00000 -0.00078 -0.00018 -0.00096 -2.99488 D23 -0.01475 -0.00000 0.00039 -0.00014 0.00025 -0.01451 D24 3.12686 -0.00000 -0.00015 0.00026 0.00011 3.12697 D25 -3.13407 0.00000 0.00050 -0.00013 0.00037 -3.13370 D26 0.00755 0.00000 -0.00004 0.00027 0.00023 0.00777 D27 -0.03388 -0.00000 -0.00057 0.00010 -0.00047 -0.03435 D28 -3.12288 -0.00000 -0.00057 0.00005 -0.00052 -3.12340 D29 3.10769 -0.00000 -0.00002 -0.00031 -0.00033 3.10736 D30 0.01869 -0.00000 -0.00001 -0.00036 -0.00038 0.01831 D31 0.14789 0.00001 0.00025 -0.00001 0.00024 0.14812 D32 2.52364 0.00001 0.00065 -0.00012 0.00053 2.52417 D33 -1.89256 -0.00001 0.00044 -0.00020 0.00024 -1.89232 D34 -3.04407 0.00001 0.00023 0.00004 0.00027 -3.04380 D35 -0.66832 0.00001 0.00064 -0.00007 0.00057 -0.66775 D36 1.19867 -0.00001 0.00042 -0.00015 0.00027 1.19894 D37 -0.22072 -0.00001 0.00033 -0.00005 0.00028 -0.22044 D38 2.94377 -0.00001 0.00055 0.00014 0.00070 2.94446 D39 -2.59873 0.00001 -0.00025 0.00015 -0.00010 -2.59883 D40 0.56575 0.00001 -0.00002 0.00034 0.00032 0.56607 D41 1.81378 0.00001 0.00016 0.00014 0.00031 1.81409 D42 -1.30492 0.00001 0.00039 0.00033 0.00072 -1.30419 D43 0.43274 -0.00001 -0.00290 -0.00004 -0.00294 0.42980 D44 -2.74386 -0.00001 -0.00341 0.00035 -0.00307 -2.74693 D45 2.85475 0.00000 -0.00234 -0.00020 -0.00255 2.85220 D46 -0.32186 0.00000 -0.00286 0.00019 -0.00268 -0.32453 D47 -1.49236 0.00000 -0.00273 -0.00008 -0.00280 -1.49517 D48 1.61422 0.00000 -0.00324 0.00031 -0.00294 1.61128 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008422 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-1.144556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040990 -0.073596 -0.052529 2 6 0 0.001638 -0.269367 1.437472 3 7 0 1.186905 0.180136 2.055040 4 6 0 1.392219 0.190893 3.424679 5 6 0 2.326230 1.089493 3.985376 6 6 0 2.601855 1.170767 5.362494 7 6 0 1.941379 0.366634 6.241838 8 6 0 0.915259 -0.545123 5.728395 9 6 0 0.766231 -0.697682 4.282695 10 1 0 0.144445 -1.499039 3.913065 11 7 0 0.861003 -1.930190 6.505776 12 8 0 1.283837 -1.899276 7.635187 13 8 0 0.371622 -2.851107 5.903007 14 1 0 -0.047889 -0.107302 6.076678 15 1 0 2.109363 0.406615 7.310072 16 1 0 3.342935 1.878103 5.711649 17 1 0 2.879829 1.742589 3.317034 18 1 0 1.844812 0.687181 1.479954 19 8 0 -0.882323 -0.764195 2.096299 20 1 0 -0.978755 -0.471343 -0.430692 21 1 0 0.028007 0.987649 -0.305640 22 1 0 0.793340 -0.591870 -0.531869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503412 0.000000 3 N 2.452337 1.410072 0.000000 4 C 3.770281 2.468714 1.384984 0.000000 5 C 4.822985 3.707027 2.418923 1.412176 0.000000 6 C 6.152686 4.923507 3.731311 2.485659 1.406780 7 C 6.613822 5.220060 4.258320 2.875560 2.400470 8 C 5.878421 4.395767 3.754108 2.465019 2.775054 9 C 4.453679 2.977138 2.431044 1.384781 2.390814 10 H 4.218082 2.767860 2.712676 2.156695 3.386136 11 N 6.875456 5.402272 4.936470 3.778140 4.197355 12 O 8.011819 6.535465 5.955786 4.702013 4.831195 13 O 6.584317 5.171390 4.965880 4.054318 4.798555 14 H 6.129304 4.642300 4.216741 3.032479 3.382648 15 H 7.685215 6.275898 5.340186 3.956907 3.401023 16 H 6.963176 5.834765 4.571908 3.447057 2.153047 17 H 4.814942 3.983053 2.626762 2.152285 1.086134 18 H 2.546279 2.077037 1.010278 2.057449 2.582781 19 O 2.408782 1.208426 2.274900 2.801843 4.159277 20 H 1.086560 2.119434 3.360562 4.574271 5.732434 21 H 1.093190 2.149238 2.750988 4.051070 4.868780 22 H 1.092924 2.146882 2.728184 4.077456 5.057889 6 7 8 9 10 6 C 0.000000 7 C 1.362389 0.000000 8 C 2.433674 1.465553 0.000000 9 C 2.833123 2.520314 1.461347 0.000000 10 H 3.907374 3.483230 2.190784 1.079545 0.000000 11 N 3.735451 2.551915 1.589237 2.543648 2.724242 12 O 4.040726 2.740096 2.367580 3.598742 3.913130 13 O 4.630503 3.596220 2.375624 2.723667 2.416519 14 H 3.027319 2.051604 1.113842 2.056628 2.579757 15 H 2.149311 1.082101 2.198498 3.491202 4.362577 16 H 1.082328 2.128380 3.430148 3.913564 4.987016 17 H 2.141999 3.365772 3.861065 3.369677 4.283192 18 H 3.985108 4.773638 4.520166 3.307044 3.686576 19 O 5.152825 5.141746 4.058499 2.739065 2.212439 20 H 7.005591 7.331579 6.444152 5.031125 4.602822 21 H 6.227838 6.849534 6.288576 4.943494 4.898433 22 H 6.412576 6.936846 6.261626 4.815803 4.582735 11 12 13 14 15 11 N 0.000000 12 O 1.206364 0.000000 13 O 1.204538 2.176824 0.000000 14 H 2.081617 2.722796 2.781118 0.000000 15 H 2.768746 2.470694 3.951244 2.537540 0.000000 16 H 4.614512 4.712587 5.588448 3.946235 2.498386 17 H 5.266217 5.869993 5.837842 4.428235 4.280514 18 H 5.751295 6.700100 5.852621 5.034222 5.842858 19 O 4.882849 6.054744 4.518695 4.119612 6.124085 20 H 7.323082 8.498042 6.899459 6.583684 8.380138 21 H 7.456745 8.542141 7.307627 6.476006 7.916358 22 H 7.164086 8.285572 6.832981 6.679473 8.014046 16 17 18 19 20 16 H 0.000000 17 H 2.442747 0.000000 18 H 4.644342 2.357967 0.000000 19 O 6.156728 4.682729 3.150181 0.000000 20 H 7.869260 5.816839 3.600733 2.545731 0.000000 21 H 6.927440 4.671894 2.565035 3.109175 1.777038 22 H 7.182111 4.961571 2.605570 3.121668 1.779069 21 22 21 H 0.000000 22 H 1.769688 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303859 -0.486256 -0.161482 2 6 0 -2.824637 -0.544577 0.100712 3 7 0 -2.101010 0.571674 -0.366888 4 6 0 -0.749253 0.770461 -0.140132 5 6 0 -0.219902 2.079370 -0.168195 6 6 0 1.137760 2.377342 0.048586 7 6 0 2.023392 1.378316 0.320079 8 6 0 1.524798 0.004068 0.423473 9 6 0 0.139756 -0.274181 0.049614 10 1 0 -0.167361 -1.304300 -0.050137 11 7 0 2.546076 -1.077545 -0.135794 12 8 0 3.703909 -0.738892 -0.128724 13 8 0 2.064570 -2.129648 -0.470672 14 1 0 1.587989 -0.235721 1.509360 15 1 0 3.072658 1.562950 0.509535 16 1 0 1.467001 3.407070 -0.003323 17 1 0 -0.891937 2.903525 -0.389158 18 1 0 -2.633815 1.350643 -0.727425 19 8 0 -2.256456 -1.450565 0.663429 20 1 0 -4.761651 -1.397291 0.214091 21 1 0 -4.752265 0.375231 0.340354 22 1 0 -4.500599 -0.395439 -1.232709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4726341 0.4814838 0.3748493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.4059755367 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= 405 RedAO= T EigKep= 1.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000072 -0.000002 0.000050 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(RB3LYP) = -645.242087307 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0037 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 0.000008670 -0.000016508 -0.000005359 2 6 0.000010908 0.000010501 0.000000619 3 7 0.000015478 -0.000020552 -0.000000851 4 6 -0.000064615 -0.000076899 -0.000013319 5 6 0.000053954 0.000044979 0.000065281 6 6 -0.000002753 0.000004968 -0.000032666 7 6 -0.000001242 -0.000015099 -0.000004559 8 6 -0.000008691 0.000071668 -0.000026194 9 6 0.000011040 0.000018300 -0.000015198 10 1 -0.000012206 0.000007096 -0.000005077 11 7 -0.000025535 -0.000077554 0.000002829 12 8 0.000007453 0.000007912 0.000009515 13 8 0.000022896 0.000030796 0.000010753 14 1 0.000011919 -0.000012828 0.000003857 15 1 -0.000002108 0.000001131 0.000002699 16 1 -0.000000184 -0.000005457 0.000005223 17 1 -0.000007299 0.000001051 -0.000003967 18 1 -0.000009219 0.000013625 0.000000769 19 8 -0.000004999 0.000000455 0.000003617 20 1 0.000001554 0.000001133 0.000001970 21 1 -0.000005676 0.000002411 0.000001511 22 1 0.000000654 0.000008871 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077554 RMS 0.000024078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069182 RMS 0.000011329 Search for a local minimum. Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -2.50D-07 DEPred=-1.14D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.95D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00112 0.00228 0.00603 0.00910 0.01220 Eigenvalues --- 0.01441 0.01578 0.01697 0.01989 0.02074 Eigenvalues --- 0.02424 0.02676 0.02834 0.03361 0.03803 Eigenvalues --- 0.04653 0.06904 0.07213 0.07346 0.07589 Eigenvalues --- 0.14574 0.14889 0.15748 0.15948 0.15987 Eigenvalues --- 0.16005 0.16111 0.16330 0.16566 0.19561 Eigenvalues --- 0.21239 0.21958 0.23028 0.23363 0.24040 Eigenvalues --- 0.24771 0.24903 0.26560 0.29381 0.30503 Eigenvalues --- 0.31755 0.32170 0.32188 0.32230 0.32721 Eigenvalues --- 0.33097 0.33255 0.33414 0.34761 0.36013 Eigenvalues --- 0.41574 0.44560 0.47849 0.50469 0.51965 Eigenvalues --- 0.52784 0.60201 0.92580 0.93531 1.00948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.30732779D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.98009 -0.18997 -1.21934 0.42921 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207645 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84104 0.00000 0.00005 -0.00001 0.00004 2.84107 R2 2.05330 -0.00000 -0.00003 0.00002 -0.00001 2.05329 R3 2.06583 0.00000 0.00001 0.00002 0.00002 2.06585 R4 2.06533 -0.00000 -0.00004 0.00001 -0.00003 2.06530 R5 2.66465 -0.00001 -0.00017 0.00010 -0.00007 2.66458 R6 2.28359 0.00001 0.00007 -0.00005 0.00002 2.28361 R7 2.61724 -0.00000 0.00005 -0.00008 -0.00003 2.61721 R8 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 R9 2.66863 0.00007 0.00032 -0.00002 0.00030 2.66892 R10 2.61686 -0.00003 -0.00008 0.00001 -0.00007 2.61679 R11 2.65843 -0.00003 -0.00037 0.00010 -0.00027 2.65816 R12 2.05250 -0.00000 -0.00002 0.00002 -0.00000 2.05249 R13 2.57454 -0.00000 0.00017 -0.00006 0.00011 2.57466 R14 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R15 2.76949 -0.00001 -0.00030 0.00009 -0.00021 2.76928 R16 2.04487 0.00000 -0.00006 0.00006 -0.00000 2.04487 R17 2.76154 0.00001 -0.00017 0.00015 -0.00002 2.76153 R18 3.00322 0.00004 0.00024 -0.00001 0.00023 3.00345 R19 2.10486 -0.00001 0.00012 -0.00008 0.00004 2.10490 R20 2.04004 0.00000 -0.00002 0.00002 0.00001 2.04005 R21 2.27970 0.00001 0.00015 -0.00008 0.00007 2.27976 R22 2.27625 -0.00004 -0.00010 0.00003 -0.00007 2.27617 A1 1.89836 -0.00000 -0.00006 0.00000 -0.00006 1.89830 A2 1.93274 -0.00000 -0.00013 -0.00004 -0.00017 1.93257 A3 1.92973 0.00001 0.00017 0.00006 0.00024 1.92997 A4 1.90631 -0.00000 -0.00013 -0.00000 -0.00013 1.90618 A5 1.90988 0.00000 0.00013 -0.00002 0.00011 1.90998 A6 1.88664 -0.00000 0.00001 -0.00000 0.00001 1.88666 A7 2.00026 0.00000 -0.00004 -0.00003 -0.00007 2.00020 A8 2.18085 -0.00000 -0.00009 0.00001 -0.00007 2.18078 A9 2.10207 -0.00000 0.00012 0.00002 0.00014 2.10221 A10 2.16543 0.00000 0.00064 -0.00005 0.00060 2.16602 A11 2.04663 -0.00000 -0.00029 0.00006 -0.00023 2.04640 A12 2.05160 0.00000 -0.00027 0.00003 -0.00024 2.05136 A13 2.08936 -0.00001 -0.00043 0.00004 -0.00039 2.08898 A14 2.14212 0.00001 0.00039 0.00002 0.00042 2.14253 A15 2.05024 -0.00000 0.00004 -0.00007 -0.00003 2.05021 A16 2.15918 0.00000 0.00002 0.00005 0.00006 2.15925 A17 2.06624 -0.00001 -0.00014 0.00001 -0.00013 2.06611 A18 2.05756 0.00001 0.00012 -0.00006 0.00006 2.05762 A19 2.09757 -0.00001 -0.00001 -0.00001 -0.00002 2.09756 A20 2.08025 0.00001 0.00024 -0.00010 0.00015 2.08040 A21 2.10536 -0.00000 -0.00023 0.00011 -0.00013 2.10523 A22 2.07203 0.00000 -0.00013 0.00007 -0.00006 2.07197 A23 2.14136 -0.00000 -0.00019 0.00011 -0.00008 2.14127 A24 2.06864 -0.00000 0.00033 -0.00018 0.00015 2.06879 A25 2.07480 0.00001 0.00030 -0.00009 0.00020 2.07501 A26 1.97657 -0.00001 0.00013 -0.00016 -0.00003 1.97654 A27 1.82487 0.00000 0.00020 -0.00019 0.00001 1.82487 A28 1.97083 0.00000 -0.00024 0.00019 -0.00006 1.97078 A29 1.83609 0.00000 0.00005 -0.00003 0.00003 1.83612 A30 1.73159 0.00000 -0.00056 0.00034 -0.00022 1.73137 A31 2.09426 -0.00001 -0.00017 0.00011 -0.00007 2.09419 A32 2.12297 -0.00000 0.00020 -0.00020 -0.00000 2.12297 A33 2.06571 0.00001 -0.00003 0.00010 0.00006 2.06578 A34 2.00827 -0.00001 0.00016 -0.00018 -0.00002 2.00825 A35 2.02129 -0.00000 -0.00023 0.00018 -0.00006 2.02123 A36 2.25298 0.00001 0.00006 0.00002 0.00008 2.25305 D1 3.11864 -0.00000 -0.00193 -0.00033 -0.00226 3.11638 D2 -0.02481 0.00000 -0.00197 -0.00041 -0.00238 -0.02719 D3 -1.06958 -0.00001 -0.00220 -0.00035 -0.00256 -1.07214 D4 2.07015 -0.00001 -0.00224 -0.00044 -0.00268 2.06747 D5 1.02112 -0.00001 -0.00216 -0.00034 -0.00250 1.01863 D6 -2.12233 -0.00000 -0.00219 -0.00043 -0.00262 -2.12495 D7 3.05082 -0.00000 0.00046 -0.00018 0.00029 3.05111 D8 0.12597 0.00000 0.00004 -0.00042 -0.00038 0.12560 D9 -0.08900 -0.00000 0.00050 -0.00009 0.00040 -0.08860 D10 -3.01385 0.00000 0.00008 -0.00034 -0.00026 -3.01411 D11 -2.71521 -0.00001 -0.00229 -0.00054 -0.00282 -2.71803 D12 0.48609 -0.00001 -0.00239 -0.00045 -0.00284 0.48326 D13 0.20907 -0.00001 -0.00187 -0.00029 -0.00216 0.20691 D14 -2.87281 -0.00001 -0.00198 -0.00020 -0.00217 -2.87499 D15 -3.14023 0.00000 0.00029 -0.00000 0.00029 -3.13994 D16 -0.02114 0.00000 -0.00001 0.00023 0.00022 -0.02091 D17 -0.05524 0.00000 0.00041 -0.00009 0.00032 -0.05492 D18 3.06385 0.00000 0.00010 0.00015 0.00026 3.06411 D19 -3.02923 -0.00001 -0.00062 -0.00008 -0.00070 -3.02993 D20 0.08826 -0.00001 -0.00093 -0.00015 -0.00109 0.08718 D21 0.17081 -0.00000 -0.00070 -0.00000 -0.00070 0.17010 D22 -2.99488 -0.00000 -0.00102 -0.00007 -0.00109 -2.99597 D23 -0.01451 -0.00000 0.00042 -0.00016 0.00026 -0.01424 D24 3.12697 -0.00000 -0.00022 0.00022 -0.00000 3.12697 D25 -3.13370 -0.00000 0.00073 -0.00040 0.00033 -3.13337 D26 0.00777 -0.00000 0.00008 -0.00002 0.00006 0.00784 D27 -0.03435 -0.00000 -0.00091 0.00048 -0.00043 -0.03479 D28 -3.12340 -0.00000 -0.00102 0.00052 -0.00050 -3.12390 D29 3.10736 -0.00000 -0.00026 0.00009 -0.00016 3.10720 D30 0.01831 0.00000 -0.00036 0.00013 -0.00024 0.01808 D31 0.14812 0.00000 0.00066 -0.00058 0.00008 0.14820 D32 2.52417 0.00000 0.00077 -0.00058 0.00019 2.52436 D33 -1.89232 -0.00000 0.00027 -0.00035 -0.00008 -1.89240 D34 -3.04380 0.00000 0.00074 -0.00061 0.00014 -3.04366 D35 -0.66775 -0.00000 0.00086 -0.00061 0.00025 -0.66750 D36 1.19894 -0.00001 0.00036 -0.00038 -0.00002 1.19892 D37 -0.22044 -0.00000 0.00018 0.00033 0.00051 -0.21993 D38 2.94446 -0.00000 0.00048 0.00040 0.00088 2.94534 D39 -2.59883 0.00001 -0.00008 0.00047 0.00039 -2.59845 D40 0.56607 0.00001 0.00022 0.00054 0.00076 0.56683 D41 1.81409 0.00001 0.00064 0.00001 0.00066 1.81474 D42 -1.30419 0.00001 0.00095 0.00008 0.00103 -1.30316 D43 0.42980 -0.00000 -0.00118 0.00017 -0.00100 0.42880 D44 -2.74693 0.00000 -0.00162 0.00061 -0.00101 -2.74794 D45 2.85220 -0.00000 -0.00084 0.00006 -0.00078 2.85142 D46 -0.32453 0.00001 -0.00129 0.00050 -0.00079 -0.32532 D47 -1.49517 0.00000 -0.00115 0.00027 -0.00088 -1.49605 D48 1.61128 0.00001 -0.00160 0.00071 -0.00089 1.61039 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007275 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-1.097379D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040236 -0.073805 -0.053058 2 6 0 0.001821 -0.270458 1.436863 3 7 0 1.185860 0.180874 2.055367 4 6 0 1.391249 0.191183 3.424981 5 6 0 2.326190 1.089248 3.985385 6 6 0 2.602584 1.170242 5.362220 7 6 0 1.942282 0.366176 6.241850 8 6 0 0.915275 -0.544658 5.728863 9 6 0 0.764902 -0.696820 4.283268 10 1 0 0.141614 -1.497162 3.913961 11 7 0 0.860583 -1.929980 6.506003 12 8 0 1.285194 -1.899849 7.634807 13 8 0 0.369204 -2.850086 5.903699 14 1 0 -0.047349 -0.106409 6.078123 15 1 0 2.111255 0.405699 7.309945 16 1 0 3.344255 1.877056 5.711175 17 1 0 2.879829 1.741993 3.316736 18 1 0 1.843154 0.689194 1.480702 19 8 0 -0.881733 -0.767266 2.094764 20 1 0 -0.976024 -0.475145 -0.432308 21 1 0 0.024343 0.987967 -0.305170 22 1 0 0.796700 -0.588021 -0.532192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503432 0.000000 3 N 2.452270 1.410033 0.000000 4 C 3.770428 2.469055 1.384968 0.000000 5 C 4.823037 3.707621 2.418774 1.412334 0.000000 6 C 6.152835 4.924226 3.731117 2.485715 1.406637 7 C 6.614365 5.220975 4.258304 2.875588 2.400385 8 C 5.879227 4.396685 3.754222 2.464931 2.774895 9 C 4.454224 2.977599 2.431274 1.384744 2.390898 10 H 4.218560 2.767735 2.713047 2.156663 3.386294 11 N 6.875911 5.402561 4.936565 3.778047 4.197292 12 O 8.012145 6.535783 5.955621 4.701733 4.830802 13 O 6.584704 5.171274 4.966217 4.054373 4.798758 14 H 6.131272 4.644419 4.217334 3.032703 3.382726 15 H 7.685873 6.276941 5.340177 3.956939 3.400902 16 H 6.963262 5.835531 4.571722 3.447185 2.153009 17 H 4.814500 3.983316 2.626343 2.152347 1.086133 18 H 2.545927 2.076863 1.010279 2.057293 2.582016 19 O 2.408764 1.208437 2.274964 2.802597 4.160753 20 H 1.086556 2.119406 3.360451 4.574566 5.733059 21 H 1.093202 2.149145 2.751846 4.051830 4.870075 22 H 1.092909 2.147058 2.727289 4.076747 5.055796 6 7 8 9 10 6 C 0.000000 7 C 1.362450 0.000000 8 C 2.433582 1.465441 0.000000 9 C 2.833219 2.520362 1.461338 0.000000 10 H 3.907540 3.483317 2.190818 1.079548 0.000000 11 N 3.735530 2.551898 1.589357 2.543697 2.724506 12 O 4.040498 2.739884 2.367700 3.598722 3.913391 13 O 4.630791 3.596284 2.375660 2.723771 2.416870 14 H 3.027293 2.051530 1.113863 2.056658 2.579438 15 H 2.149317 1.082100 2.198492 3.491273 4.362691 16 H 1.082327 2.128356 3.430007 3.913670 4.987207 17 H 2.141908 3.365733 3.860907 3.369705 4.283296 18 H 3.984259 4.773122 4.519980 3.307270 3.687294 19 O 5.154674 5.143741 4.060230 2.739693 2.211213 20 H 7.006446 7.332715 6.445298 5.031562 4.602574 21 H 6.228954 6.850444 6.289058 4.943753 4.898028 22 H 6.410678 6.936173 6.262328 4.816794 4.585188 11 12 13 14 15 11 N 0.000000 12 O 1.206399 0.000000 13 O 1.204499 2.176860 0.000000 14 H 2.081546 2.723116 2.780594 0.000000 15 H 2.768736 2.470519 3.951253 2.537560 0.000000 16 H 4.614532 4.712229 5.588726 3.946107 2.498248 17 H 5.266135 5.869550 5.838048 4.428343 4.280433 18 H 5.751450 6.699811 5.853370 5.034210 5.842287 19 O 4.883298 6.055608 4.517850 4.123115 6.126331 20 H 7.323240 8.498307 6.898911 6.586662 8.381507 21 H 7.456930 8.542392 7.307506 6.476823 7.917336 22 H 7.165273 8.286097 6.835232 6.681365 8.013404 16 17 18 19 20 16 H 0.000000 17 H 2.442801 0.000000 18 H 4.643407 2.356714 0.000000 19 O 6.158721 4.683903 3.150135 0.000000 20 H 7.870200 5.817099 3.600424 2.545647 0.000000 21 H 6.928832 4.673389 2.566453 3.108296 1.776962 22 H 7.179574 4.958088 2.603476 3.122525 1.779120 21 22 21 H 0.000000 22 H 1.769692 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304233 -0.485060 -0.161976 2 6 0 -2.824997 -0.544715 0.099954 3 7 0 -2.100953 0.572238 -0.365202 4 6 0 -0.749060 0.770461 -0.138863 5 6 0 -0.219506 2.079440 -0.167791 6 6 0 1.138153 2.377401 0.048096 7 6 0 2.023951 1.378352 0.319269 8 6 0 1.525236 0.004350 0.423750 9 6 0 0.139881 -0.274123 0.051252 10 1 0 -0.167586 -1.304297 -0.046869 11 7 0 2.546032 -1.077779 -0.135739 12 8 0 3.703830 -0.738842 -0.130686 13 8 0 2.064235 -2.130319 -0.468678 14 1 0 1.589446 -0.234983 1.509700 15 1 0 3.073410 1.563032 0.507602 16 1 0 1.467575 3.407038 -0.004428 17 1 0 -0.891651 2.903484 -0.388828 18 1 0 -2.633646 1.352003 -0.724184 19 8 0 -2.257307 -1.452253 0.660687 20 1 0 -4.762063 -1.397739 0.209524 21 1 0 -4.752438 0.374098 0.344038 22 1 0 -4.501210 -0.389173 -1.232703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4725372 0.4814632 0.3747690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3839022580 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000086 -0.000003 0.000054 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(RB3LYP) = -645.242087494 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0037 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 0.000010394 -0.000008720 0.000000044 2 6 -0.000045922 -0.000017489 0.000004319 3 7 0.000037093 -0.000001984 0.000020863 4 6 -0.000027309 -0.000021322 -0.000031886 5 6 0.000004969 0.000000812 -0.000010819 6 6 0.000001864 0.000000525 0.000041946 7 6 0.000021929 0.000017250 -0.000022558 8 6 -0.000044644 0.000038334 -0.000007999 9 6 0.000012295 0.000015752 0.000009588 10 1 -0.000008061 0.000004388 -0.000012887 11 7 0.000001123 -0.000057241 0.000051760 12 8 -0.000015802 -0.000001526 -0.000037804 13 8 0.000019033 0.000014704 0.000009972 14 1 0.000021333 -0.000008249 -0.000001870 15 1 -0.000007161 -0.000005504 0.000004078 16 1 0.000003926 -0.000001281 -0.000007540 17 1 -0.000002391 0.000005872 0.000000997 18 1 -0.000003271 0.000004265 -0.000000121 19 8 0.000023592 0.000013240 -0.000007753 20 1 0.000000506 -0.000001571 -0.000000890 21 1 -0.000004560 0.000003391 0.000002359 22 1 0.000001064 0.000006355 -0.000003800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057241 RMS 0.000019103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049350 RMS 0.000009758 Search for a local minimum. Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -1.87D-07 DEPred=-1.10D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.80D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00104 0.00167 0.00482 0.00894 0.01216 Eigenvalues --- 0.01340 0.01577 0.01699 0.02004 0.02077 Eigenvalues --- 0.02425 0.02579 0.02837 0.03339 0.03803 Eigenvalues --- 0.04650 0.06903 0.07213 0.07335 0.07450 Eigenvalues --- 0.14469 0.15143 0.15821 0.15960 0.15997 Eigenvalues --- 0.16069 0.16126 0.16323 0.16749 0.19406 Eigenvalues --- 0.21430 0.21944 0.23222 0.23618 0.24028 Eigenvalues --- 0.24705 0.24918 0.26697 0.29578 0.30524 Eigenvalues --- 0.31780 0.32147 0.32186 0.32228 0.32531 Eigenvalues --- 0.33227 0.33401 0.33489 0.34772 0.36619 Eigenvalues --- 0.44496 0.45665 0.48100 0.50164 0.51849 Eigenvalues --- 0.55223 0.58436 0.92181 0.96732 1.03613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.71434991D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.17666 -2.00000 0.82334 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00240702 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84107 0.00000 0.00001 0.00003 0.00004 2.84111 R2 2.05329 0.00000 -0.00000 -0.00000 -0.00000 2.05329 R3 2.06585 0.00000 0.00001 0.00002 0.00003 2.06588 R4 2.06530 -0.00000 -0.00001 -0.00002 -0.00003 2.06527 R5 2.66458 0.00002 0.00001 0.00003 0.00003 2.66461 R6 2.28361 -0.00003 -0.00000 -0.00003 -0.00003 2.28358 R7 2.61721 -0.00002 -0.00003 -0.00005 -0.00008 2.61713 R8 1.90915 -0.00000 0.00000 -0.00000 0.00000 1.90915 R9 2.66892 0.00002 0.00018 0.00012 0.00029 2.66922 R10 2.61679 -0.00001 -0.00005 0.00001 -0.00004 2.61674 R11 2.65816 0.00002 -0.00009 -0.00009 -0.00019 2.65797 R12 2.05249 0.00000 0.00000 0.00000 0.00000 2.05250 R13 2.57466 -0.00001 0.00001 0.00007 0.00009 2.57474 R14 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 R15 2.76928 0.00001 -0.00009 -0.00004 -0.00013 2.76915 R16 2.04487 0.00000 0.00002 -0.00001 0.00001 2.04488 R17 2.76153 0.00001 0.00001 -0.00005 -0.00003 2.76149 R18 3.00345 0.00005 0.00027 0.00017 0.00044 3.00389 R19 2.10490 -0.00002 -0.00004 0.00001 -0.00003 2.10487 R20 2.04005 0.00001 0.00001 -0.00000 0.00001 2.04006 R21 2.27976 -0.00004 -0.00000 -0.00001 -0.00001 2.27975 R22 2.27617 -0.00002 -0.00006 -0.00004 -0.00009 2.27608 A1 1.89830 -0.00000 -0.00003 -0.00002 -0.00005 1.89825 A2 1.93257 -0.00001 -0.00009 -0.00016 -0.00024 1.93233 A3 1.92997 0.00001 0.00013 0.00020 0.00033 1.93030 A4 1.90618 -0.00000 -0.00006 -0.00009 -0.00016 1.90602 A5 1.90998 -0.00000 0.00006 0.00006 0.00011 1.91010 A6 1.88666 -0.00000 -0.00000 0.00001 0.00001 1.88666 A7 2.00020 0.00000 -0.00003 -0.00008 -0.00010 2.00010 A8 2.18078 0.00001 -0.00004 0.00001 -0.00002 2.18075 A9 2.10221 -0.00001 0.00006 0.00006 0.00012 2.10233 A10 2.16602 -0.00001 0.00018 0.00044 0.00062 2.16664 A11 2.04640 0.00001 -0.00012 -0.00015 -0.00027 2.04612 A12 2.05136 0.00001 -0.00010 -0.00015 -0.00025 2.05112 A13 2.08898 0.00000 -0.00016 -0.00025 -0.00040 2.08857 A14 2.14253 0.00000 0.00018 0.00029 0.00047 2.14300 A15 2.05021 -0.00001 -0.00003 -0.00004 -0.00007 2.05014 A16 2.15925 0.00000 0.00004 0.00006 0.00009 2.15934 A17 2.06611 0.00000 -0.00008 -0.00002 -0.00009 2.06601 A18 2.05762 -0.00000 0.00004 -0.00004 0.00000 2.05762 A19 2.09756 -0.00001 -0.00003 -0.00002 -0.00005 2.09750 A20 2.08040 -0.00000 0.00005 0.00001 0.00006 2.08046 A21 2.10523 0.00001 -0.00002 0.00001 -0.00001 2.10522 A22 2.07197 0.00001 0.00001 -0.00003 -0.00002 2.07195 A23 2.14127 0.00001 0.00001 -0.00001 -0.00000 2.14127 A24 2.06879 -0.00001 -0.00002 0.00004 0.00002 2.06881 A25 2.07501 -0.00001 0.00007 0.00007 0.00014 2.07515 A26 1.97654 -0.00000 -0.00015 -0.00006 -0.00021 1.97633 A27 1.82487 0.00000 0.00003 0.00000 0.00003 1.82491 A28 1.97078 0.00001 -0.00001 0.00005 0.00004 1.97082 A29 1.83612 0.00000 0.00010 0.00005 0.00014 1.83626 A30 1.73137 0.00000 -0.00002 -0.00015 -0.00017 1.73120 A31 2.09419 0.00001 -0.00000 0.00001 0.00000 2.09419 A32 2.12297 -0.00002 -0.00007 -0.00009 -0.00015 2.12282 A33 2.06578 0.00001 0.00007 0.00007 0.00014 2.06592 A34 2.00825 -0.00000 -0.00009 -0.00001 -0.00010 2.00815 A35 2.02123 0.00000 -0.00001 0.00004 0.00003 2.02126 A36 2.25305 -0.00000 0.00011 -0.00004 0.00007 2.25313 D1 3.11638 -0.00000 -0.00123 -0.00190 -0.00313 3.11325 D2 -0.02719 -0.00000 -0.00129 -0.00203 -0.00332 -0.03052 D3 -1.07214 -0.00001 -0.00138 -0.00213 -0.00350 -1.07564 D4 2.06747 -0.00000 -0.00144 -0.00226 -0.00370 2.06377 D5 1.01863 -0.00001 -0.00135 -0.00208 -0.00343 1.01519 D6 -2.12495 -0.00000 -0.00142 -0.00221 -0.00363 -2.12858 D7 3.05111 -0.00000 -0.00015 0.00016 0.00001 3.05112 D8 0.12560 -0.00000 0.00009 -0.00058 -0.00049 0.12511 D9 -0.08860 -0.00000 -0.00009 0.00028 0.00019 -0.08841 D10 -3.01411 -0.00000 0.00015 -0.00046 -0.00031 -3.01442 D11 -2.71803 -0.00001 -0.00108 -0.00206 -0.00314 -2.72117 D12 0.48326 -0.00000 -0.00104 -0.00205 -0.00309 0.48016 D13 0.20691 -0.00001 -0.00132 -0.00132 -0.00264 0.20427 D14 -2.87499 -0.00001 -0.00128 -0.00131 -0.00259 -2.87758 D15 -3.13994 0.00000 0.00018 0.00019 0.00037 -3.13957 D16 -0.02091 0.00000 0.00021 0.00009 0.00029 -0.02062 D17 -0.05492 0.00000 0.00016 0.00019 0.00035 -0.05458 D18 3.06411 0.00000 0.00018 0.00009 0.00027 3.06438 D19 -3.02993 -0.00000 -0.00043 -0.00036 -0.00079 -3.03072 D20 0.08718 -0.00000 -0.00053 -0.00070 -0.00122 0.08596 D21 0.17010 -0.00000 -0.00039 -0.00034 -0.00073 0.16937 D22 -2.99597 -0.00000 -0.00049 -0.00068 -0.00117 -2.99714 D23 -0.01424 -0.00000 0.00010 0.00015 0.00025 -0.01399 D24 3.12697 -0.00000 -0.00009 -0.00010 -0.00019 3.12678 D25 -3.13337 -0.00000 0.00008 0.00025 0.00033 -3.13304 D26 0.00784 -0.00000 -0.00011 0.00000 -0.00011 0.00773 D27 -0.03479 -0.00000 -0.00012 -0.00031 -0.00043 -0.03522 D28 -3.12390 -0.00000 -0.00016 -0.00043 -0.00059 -3.12450 D29 3.10720 0.00000 0.00008 -0.00006 0.00002 3.10721 D30 0.01808 0.00000 0.00003 -0.00018 -0.00015 0.01793 D31 0.14820 0.00000 -0.00010 0.00016 0.00006 0.14826 D32 2.52436 -0.00000 -0.00022 0.00025 0.00004 2.52440 D33 -1.89240 -0.00000 -0.00029 0.00006 -0.00023 -1.89263 D34 -3.04366 0.00000 -0.00006 0.00027 0.00021 -3.04344 D35 -0.66750 -0.00000 -0.00017 0.00036 0.00019 -0.66731 D36 1.19892 -0.00000 -0.00025 0.00017 -0.00007 1.19885 D37 -0.21993 0.00000 0.00037 0.00017 0.00054 -0.21940 D38 2.94534 0.00000 0.00046 0.00050 0.00096 2.94630 D39 -2.59845 0.00001 0.00054 0.00012 0.00066 -2.59778 D40 0.56683 0.00001 0.00064 0.00045 0.00109 0.56792 D41 1.81474 0.00000 0.00052 0.00025 0.00077 1.81551 D42 -1.30316 0.00000 0.00062 0.00058 0.00119 -1.30197 D43 0.42880 0.00000 0.00124 0.00011 0.00135 0.43015 D44 -2.74794 0.00001 0.00134 0.00005 0.00138 -2.74656 D45 2.85142 -0.00000 0.00117 0.00021 0.00138 2.85280 D46 -0.32532 0.00000 0.00127 0.00014 0.00142 -0.32391 D47 -1.49605 0.00000 0.00127 0.00020 0.00147 -1.49458 D48 1.61039 0.00001 0.00137 0.00014 0.00151 1.61190 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009604 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-6.389591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039564 -0.073875 -0.053624 2 6 0 0.001984 -0.271742 1.436172 3 7 0 1.184783 0.181520 2.055677 4 6 0 1.390213 0.191434 3.425245 5 6 0 2.326295 1.088779 3.985292 6 6 0 2.603562 1.169505 5.361864 7 6 0 1.943289 0.365686 6.241812 8 6 0 0.915139 -0.544059 5.729387 9 6 0 0.763349 -0.695798 4.283915 10 1 0 0.138340 -1.494928 3.914874 11 7 0 0.860112 -1.929679 6.506454 12 8 0 1.284412 -1.899599 7.635369 13 8 0 0.368911 -2.849669 5.903928 14 1 0 -0.046817 -0.105278 6.079770 15 1 0 2.113291 0.404618 7.309770 16 1 0 3.346129 1.875564 5.710440 17 1 0 2.880114 1.741042 3.316317 18 1 0 1.841362 0.691263 1.481454 19 8 0 -0.881037 -0.770754 2.093090 20 1 0 -0.972899 -0.479677 -0.434162 21 1 0 0.019439 0.988555 -0.304390 22 1 0 0.800545 -0.582938 -0.532675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503453 0.000000 3 N 2.452224 1.410052 0.000000 4 C 3.770568 2.469438 1.384925 0.000000 5 C 4.823058 3.708294 2.418590 1.412490 0.000000 6 C 6.153017 4.925085 3.730941 2.485826 1.406537 7 C 6.614940 5.221987 4.258283 2.875640 2.400301 8 C 5.880115 4.397693 3.754374 2.464897 2.774778 9 C 4.454851 2.978109 2.431529 1.384721 2.390960 10 H 4.219007 2.767443 2.713326 2.156558 3.386392 11 N 6.876631 5.403045 4.936800 3.778092 4.197266 12 O 8.012914 6.536404 5.956001 4.701995 4.831044 13 O 6.585158 5.171188 4.966164 4.054039 4.798321 14 H 6.133479 4.646837 4.218105 3.033083 3.382938 15 H 7.686566 6.278075 5.340167 3.956996 3.400823 16 H 6.963308 5.836402 4.571486 3.447319 2.152958 17 H 4.814036 3.983701 2.625922 2.152430 1.086136 18 H 2.545542 2.076714 1.010280 2.057107 2.581159 19 O 2.408754 1.208420 2.275046 2.803394 4.162363 20 H 1.086554 2.119384 3.360368 4.574901 5.733787 21 H 1.093217 2.149002 2.753043 4.052727 4.871652 22 H 1.092894 2.147301 2.726096 4.075843 5.053175 6 7 8 9 10 6 C 0.000000 7 C 1.362496 0.000000 8 C 2.433547 1.465369 0.000000 9 C 2.833322 2.520391 1.461320 0.000000 10 H 3.907724 3.483442 2.190896 1.079554 0.000000 11 N 3.735591 2.551863 1.589592 2.543916 2.725115 12 O 4.040839 2.740006 2.367830 3.599013 3.913991 13 O 4.630470 3.596016 2.375850 2.723818 2.417606 14 H 3.027370 2.051483 1.113847 2.056740 2.579183 15 H 2.149361 1.082104 2.198446 3.491283 4.362800 16 H 1.082326 2.128391 3.429963 3.913774 4.987402 17 H 2.141822 3.365676 3.860793 3.369737 4.283352 18 H 3.983371 4.772567 4.519828 3.307542 3.687987 19 O 5.156735 5.145892 4.062055 2.740316 2.209628 20 H 7.007482 7.333991 6.446563 5.032049 4.602141 21 H 6.230318 6.851418 6.289487 4.943984 4.897348 22 H 6.408395 6.935375 6.263231 4.818055 4.588130 11 12 13 14 15 11 N 0.000000 12 O 1.206393 0.000000 13 O 1.204449 2.176847 0.000000 14 H 2.081590 2.722434 2.781264 0.000000 15 H 2.768522 2.470317 3.950903 2.537510 0.000000 16 H 4.614519 4.712524 5.588299 3.946165 2.498285 17 H 5.266078 5.869816 5.837508 4.428600 4.280387 18 H 5.751766 6.700256 5.853596 5.034303 5.841692 19 O 4.883901 6.056428 4.517382 4.127033 6.128723 20 H 7.323564 8.498763 6.898457 6.590077 8.383020 21 H 7.457239 8.542913 7.307346 6.477527 7.918372 22 H 7.167049 8.287621 6.837707 6.683607 8.012646 16 17 18 19 20 16 H 0.000000 17 H 2.442763 0.000000 18 H 4.642328 2.355368 0.000000 19 O 6.160937 4.685259 3.150086 0.000000 20 H 7.871296 5.817508 3.600105 2.545618 0.000000 21 H 6.930499 4.675384 2.568467 3.107078 1.776875 22 H 7.176399 4.953809 2.600693 3.123721 1.779177 21 22 21 H 0.000000 22 H 1.769698 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304726 -0.483810 -0.162007 2 6 0 -2.825421 -0.545005 0.099304 3 7 0 -2.100954 0.572706 -0.363421 4 6 0 -0.748950 0.770401 -0.137547 5 6 0 -0.219185 2.079433 -0.167721 6 6 0 1.138523 2.377474 0.047100 7 6 0 2.024476 1.378469 0.318157 8 6 0 1.525673 0.004690 0.424142 9 6 0 0.139978 -0.274052 0.053184 10 1 0 -0.167977 -1.304272 -0.042972 11 7 0 2.546141 -1.077936 -0.135652 12 8 0 3.704049 -0.739402 -0.130494 13 8 0 2.063926 -2.130154 -0.468825 14 1 0 1.591122 -0.233963 1.510151 15 1 0 3.074177 1.563129 0.505179 16 1 0 1.468049 3.407020 -0.006527 17 1 0 -0.891422 2.903338 -0.389009 18 1 0 -2.633592 1.353305 -0.720672 19 8 0 -2.258166 -1.454165 0.657810 20 1 0 -4.762490 -1.398511 0.204564 21 1 0 -4.752607 0.372437 0.349233 22 1 0 -4.502248 -0.381698 -1.232042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4725250 0.4814012 0.3746788 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3543226428 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000004 0.000047 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(RB3LYP) = -645.242087669 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0037 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 0.000011069 -0.000004899 0.000002996 2 6 -0.000058569 -0.000025336 0.000005943 3 7 0.000029871 0.000012613 0.000020889 4 6 0.000013385 0.000023295 -0.000023632 5 6 -0.000030698 -0.000030294 -0.000053090 6 6 0.000005637 -0.000008380 0.000066190 7 6 0.000026682 0.000023926 -0.000021194 8 6 -0.000045032 0.000008848 0.000001528 9 6 0.000006316 0.000008612 0.000015882 10 1 -0.000001083 0.000000326 -0.000012405 11 7 0.000013621 -0.000022239 0.000060054 12 8 -0.000016468 0.000000974 -0.000042857 13 8 0.000006116 -0.000003020 -0.000002043 14 1 0.000016729 -0.000005543 -0.000002526 15 1 -0.000007260 -0.000005268 0.000004844 16 1 0.000001327 0.000003632 -0.000009349 17 1 0.000001480 0.000006823 0.000004194 18 1 0.000004231 -0.000004816 -0.000000438 19 8 0.000026284 0.000015482 -0.000012670 20 1 -0.000000424 -0.000002699 -0.000002782 21 1 -0.000004582 0.000003599 0.000003987 22 1 0.000001370 0.000004366 -0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066190 RMS 0.000020898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045659 RMS 0.000010295 Search for a local minimum. Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.75D-07 DEPred=-6.39D-08 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.14D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 1 ITU= 0 Eigenvalues --- 0.00078 0.00118 0.00424 0.00928 0.01246 Eigenvalues --- 0.01436 0.01578 0.01690 0.01993 0.02091 Eigenvalues --- 0.02432 0.02559 0.02839 0.03297 0.03804 Eigenvalues --- 0.04646 0.06900 0.07212 0.07308 0.07399 Eigenvalues --- 0.14514 0.15012 0.15855 0.15960 0.15998 Eigenvalues --- 0.16104 0.16219 0.16335 0.16520 0.19153 Eigenvalues --- 0.21655 0.21918 0.23228 0.23774 0.23993 Eigenvalues --- 0.24694 0.25048 0.26546 0.29566 0.30560 Eigenvalues --- 0.31678 0.31952 0.32180 0.32215 0.32270 Eigenvalues --- 0.33102 0.33260 0.33405 0.34773 0.36653 Eigenvalues --- 0.44383 0.44904 0.47617 0.50208 0.52199 Eigenvalues --- 0.56023 0.62615 0.91673 0.97728 1.04237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.23400144D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14057 -1.41087 0.27030 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00211243 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84111 -0.00000 0.00004 -0.00001 0.00002 2.84114 R2 2.05329 0.00000 -0.00000 0.00001 0.00001 2.05329 R3 2.06588 0.00000 0.00003 0.00000 0.00003 2.06591 R4 2.06527 0.00000 -0.00003 0.00000 -0.00003 2.06525 R5 2.66461 0.00003 0.00006 0.00004 0.00010 2.66471 R6 2.28358 -0.00003 -0.00004 -0.00001 -0.00006 2.28353 R7 2.61713 -0.00002 -0.00008 -0.00000 -0.00009 2.61704 R8 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 R9 2.66922 -0.00003 0.00026 -0.00009 0.00016 2.66938 R10 2.61674 0.00001 -0.00003 0.00003 -0.00000 2.61674 R11 2.65797 0.00004 -0.00014 0.00008 -0.00006 2.65791 R12 2.05250 0.00000 0.00001 0.00000 0.00001 2.05251 R13 2.57474 -0.00001 0.00007 -0.00004 0.00003 2.57478 R14 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 R15 2.76915 0.00002 -0.00010 0.00004 -0.00005 2.76909 R16 2.04488 0.00000 0.00001 0.00001 0.00001 2.04489 R17 2.76149 0.00001 -0.00004 0.00001 -0.00002 2.76147 R18 3.00389 0.00003 0.00044 -0.00002 0.00042 3.00431 R19 2.10487 -0.00002 -0.00005 -0.00002 -0.00006 2.10480 R20 2.04006 0.00000 0.00001 0.00000 0.00002 2.04008 R21 2.27975 -0.00005 -0.00003 -0.00002 -0.00005 2.27970 R22 2.27608 0.00000 -0.00009 0.00003 -0.00006 2.27602 A1 1.89825 0.00000 -0.00005 0.00002 -0.00003 1.89822 A2 1.93233 -0.00001 -0.00023 -0.00004 -0.00027 1.93206 A3 1.93030 0.00001 0.00031 0.00001 0.00032 1.93062 A4 1.90602 0.00000 -0.00014 -0.00000 -0.00014 1.90588 A5 1.91010 -0.00000 0.00010 -0.00000 0.00010 1.91019 A6 1.88666 0.00000 0.00001 0.00001 0.00002 1.88669 A7 2.00010 -0.00000 -0.00010 -0.00002 -0.00012 1.99998 A8 2.18075 0.00001 -0.00001 0.00002 0.00001 2.18077 A9 2.10233 -0.00000 0.00010 0.00000 0.00010 2.10244 A10 2.16664 -0.00001 0.00054 -0.00006 0.00048 2.16712 A11 2.04612 0.00001 -0.00025 0.00006 -0.00019 2.04594 A12 2.05112 0.00001 -0.00022 0.00004 -0.00018 2.05094 A13 2.08857 0.00001 -0.00035 0.00008 -0.00028 2.08830 A14 2.14300 -0.00001 0.00043 -0.00007 0.00036 2.14336 A15 2.05014 -0.00001 -0.00007 -0.00001 -0.00009 2.05005 A16 2.15934 0.00000 0.00009 -0.00000 0.00009 2.15943 A17 2.06601 0.00000 -0.00007 0.00004 -0.00003 2.06599 A18 2.05762 -0.00001 -0.00001 -0.00004 -0.00006 2.05756 A19 2.09750 -0.00000 -0.00006 0.00001 -0.00004 2.09746 A20 2.08046 -0.00001 0.00003 -0.00004 -0.00001 2.08046 A21 2.10522 0.00001 0.00002 0.00003 0.00005 2.10527 A22 2.07195 0.00000 -0.00000 -0.00000 -0.00000 2.07195 A23 2.14127 0.00001 0.00002 0.00002 0.00004 2.14132 A24 2.06881 -0.00001 -0.00001 -0.00002 -0.00004 2.06878 A25 2.07515 -0.00001 0.00011 -0.00003 0.00008 2.07523 A26 1.97633 -0.00000 -0.00023 -0.00003 -0.00026 1.97607 A27 1.82491 0.00000 0.00004 0.00003 0.00006 1.82497 A28 1.97082 0.00001 0.00006 0.00003 0.00009 1.97091 A29 1.83626 0.00000 0.00016 0.00002 0.00018 1.83643 A30 1.73120 -0.00000 -0.00014 0.00000 -0.00013 1.73106 A31 2.09419 0.00001 0.00002 0.00002 0.00004 2.09424 A32 2.12282 -0.00002 -0.00017 -0.00003 -0.00021 2.12261 A33 2.06592 0.00001 0.00014 0.00001 0.00015 2.06607 A34 2.00815 -0.00000 -0.00011 -0.00002 -0.00013 2.00802 A35 2.02126 0.00000 0.00005 -0.00002 0.00003 2.02129 A36 2.25313 0.00000 0.00006 0.00004 0.00010 2.25322 D1 3.11325 -0.00000 -0.00296 -0.00023 -0.00319 3.11007 D2 -0.03052 -0.00000 -0.00315 -0.00027 -0.00341 -0.03393 D3 -1.07564 -0.00000 -0.00330 -0.00024 -0.00355 -1.07919 D4 2.06377 -0.00000 -0.00349 -0.00028 -0.00377 2.06000 D5 1.01519 -0.00000 -0.00324 -0.00024 -0.00348 1.01171 D6 -2.12858 -0.00000 -0.00343 -0.00028 -0.00371 -2.13229 D7 3.05112 -0.00000 -0.00007 -0.00002 -0.00009 3.05103 D8 0.12511 -0.00000 -0.00046 -0.00025 -0.00071 0.12439 D9 -0.08841 -0.00000 0.00011 0.00002 0.00013 -0.08828 D10 -3.01442 -0.00000 -0.00028 -0.00022 -0.00049 -3.01491 D11 -2.72117 -0.00000 -0.00282 0.00027 -0.00254 -2.72371 D12 0.48016 -0.00000 -0.00276 0.00026 -0.00250 0.47767 D13 0.20427 -0.00000 -0.00243 0.00051 -0.00192 0.20236 D14 -2.87758 0.00000 -0.00237 0.00050 -0.00187 -2.87945 D15 -3.13957 0.00000 0.00035 -0.00008 0.00027 -3.13930 D16 -0.02062 0.00000 0.00027 -0.00003 0.00025 -0.02037 D17 -0.05458 0.00000 0.00031 -0.00007 0.00024 -0.05433 D18 3.06438 0.00000 0.00024 -0.00002 0.00022 3.06460 D19 -3.03072 0.00000 -0.00071 0.00015 -0.00056 -3.03129 D20 0.08596 0.00000 -0.00110 0.00023 -0.00087 0.08508 D21 0.16937 0.00000 -0.00065 0.00014 -0.00051 0.16886 D22 -2.99714 0.00000 -0.00104 0.00021 -0.00082 -2.99796 D23 -0.01399 -0.00000 0.00022 -0.00009 0.00013 -0.01386 D24 3.12678 0.00000 -0.00021 0.00017 -0.00004 3.12674 D25 -3.13304 -0.00000 0.00029 -0.00014 0.00015 -3.13289 D26 0.00773 -0.00000 -0.00014 0.00012 -0.00002 0.00770 D27 -0.03522 0.00000 -0.00038 0.00017 -0.00021 -0.03543 D28 -3.12450 0.00000 -0.00054 0.00022 -0.00032 -3.12482 D29 3.10721 -0.00000 0.00006 -0.00009 -0.00003 3.10718 D30 0.01793 0.00000 -0.00010 -0.00004 -0.00014 0.01779 D31 0.14826 -0.00000 0.00005 -0.00011 -0.00006 0.14821 D32 2.52440 0.00000 -0.00001 -0.00014 -0.00014 2.52425 D33 -1.89263 -0.00000 -0.00024 -0.00013 -0.00037 -1.89300 D34 -3.04344 -0.00000 0.00021 -0.00016 0.00005 -3.04339 D35 -0.66731 0.00000 0.00015 -0.00019 -0.00004 -0.66734 D36 1.19885 0.00000 -0.00008 -0.00019 -0.00026 1.19858 D37 -0.21940 0.00000 0.00047 -0.00005 0.00042 -0.21897 D38 2.94630 0.00000 0.00086 -0.00013 0.00073 2.94704 D39 -2.59778 0.00000 0.00065 0.00001 0.00066 -2.59713 D40 0.56792 0.00001 0.00103 -0.00007 0.00096 0.56888 D41 1.81551 -0.00000 0.00070 -0.00002 0.00068 1.81620 D42 -1.30197 -0.00000 0.00108 -0.00009 0.00099 -1.30098 D43 0.43015 0.00000 0.00181 0.00007 0.00188 0.43203 D44 -2.74656 0.00001 0.00185 0.00008 0.00193 -2.74462 D45 2.85280 -0.00000 0.00179 0.00002 0.00181 2.85460 D46 -0.32391 -0.00000 0.00183 0.00002 0.00185 -0.32205 D47 -1.49458 0.00000 0.00191 0.00005 0.00197 -1.49262 D48 1.61190 0.00001 0.00196 0.00006 0.00201 1.61391 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009106 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-5.934968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039120 -0.073840 -0.054047 2 6 0 0.002066 -0.272776 1.435628 3 7 0 1.183955 0.181976 2.055892 4 6 0 1.389451 0.191599 3.425405 5 6 0 2.326512 1.088240 3.985155 6 6 0 2.604475 1.168762 5.361565 7 6 0 1.944067 0.365310 6.241775 8 6 0 0.914944 -0.543540 5.729798 9 6 0 0.762094 -0.694952 4.284414 10 1 0 0.135717 -1.493091 3.915522 11 7 0 0.859727 -1.929384 6.506903 12 8 0 1.283037 -1.899019 7.636154 13 8 0 0.369462 -2.849555 5.903954 14 1 0 -0.046456 -0.104351 6.081084 15 1 0 2.114745 0.403844 7.309646 16 1 0 3.347773 1.874229 5.709776 17 1 0 2.880565 1.740088 3.315962 18 1 0 1.840086 0.692624 1.481960 19 8 0 -0.880517 -0.773485 2.091791 20 1 0 -0.970191 -0.483765 -0.435722 21 1 0 0.014691 0.989175 -0.303565 22 1 0 0.803867 -0.578120 -0.533069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503464 0.000000 3 N 2.452183 1.410103 0.000000 4 C 3.770658 2.469756 1.384878 0.000000 5 C 4.823049 3.708841 2.418430 1.412575 0.000000 6 C 6.153171 4.925804 3.730830 2.485929 1.406504 7 C 6.615380 5.222793 4.258285 2.875711 2.400255 8 C 5.880793 4.398472 3.754507 2.464917 2.774709 9 C 4.455331 2.978499 2.431724 1.384719 2.390969 10 H 4.219280 2.767111 2.713462 2.156442 3.386400 11 N 6.877284 5.403495 4.937050 3.778202 4.197229 12 O 8.013649 6.536977 5.956482 4.702384 4.831392 13 O 6.585538 5.171142 4.966000 4.053665 4.797715 14 H 6.135212 4.648761 4.218775 3.033488 3.383219 15 H 7.687086 6.278958 5.340180 3.957073 3.400806 16 H 6.963310 5.837099 4.571290 3.447408 2.152921 17 H 4.813716 3.984098 2.625638 2.152491 1.086140 18 H 2.545231 2.076647 1.010281 2.056958 2.580524 19 O 2.408749 1.208391 2.275134 2.804045 4.163638 20 H 1.086557 2.119375 3.360312 4.575186 5.734423 21 H 1.093232 2.148831 2.754231 4.053556 4.873136 22 H 1.092881 2.147531 2.724873 4.074910 5.050698 6 7 8 9 10 6 C 0.000000 7 C 1.362513 0.000000 8 C 2.433534 1.465340 0.000000 9 C 2.833381 2.520412 1.461309 0.000000 10 H 3.907847 3.483567 2.190991 1.079563 0.000000 11 N 3.735566 2.551805 1.589813 2.544172 2.725766 12 O 4.041191 2.740153 2.367912 3.599350 3.914617 13 O 4.629939 3.595672 2.376044 2.723854 2.418366 14 H 3.027533 2.051484 1.113813 2.056839 2.579040 15 H 2.149407 1.082112 2.198404 3.491281 4.362911 16 H 1.082325 2.128438 3.429965 3.913832 4.987534 17 H 2.141760 3.365624 3.860729 3.369754 4.283353 18 H 3.982754 4.772188 4.519748 3.307746 3.688421 19 O 5.158382 5.147572 4.063453 2.740791 2.208294 20 H 7.008396 7.335038 6.447553 5.032405 4.601641 21 H 6.231608 6.852239 6.289765 4.944133 4.896631 22 H 6.406286 6.934596 6.263948 4.819081 4.590595 11 12 13 14 15 11 N 0.000000 12 O 1.206367 0.000000 13 O 1.204417 2.176845 0.000000 14 H 2.081643 2.721512 2.782177 0.000000 15 H 2.768289 2.470126 3.950517 2.537404 0.000000 16 H 4.614462 4.712904 5.587680 3.946320 2.498393 17 H 5.266016 5.870201 5.836794 4.428918 4.280367 18 H 5.752051 6.700823 5.853529 5.034497 5.841297 19 O 4.884442 6.057042 4.517201 4.130116 6.130556 20 H 7.323828 8.499128 6.898053 6.592876 8.384236 21 H 7.457517 8.543390 7.307189 6.477908 7.919206 22 H 7.168699 8.289185 6.839839 6.685397 8.011919 16 17 18 19 20 16 H 0.000000 17 H 2.442668 0.000000 18 H 4.641523 2.354430 0.000000 19 O 6.162681 4.686404 3.150087 0.000000 20 H 7.872236 5.817987 3.599868 2.545643 0.000000 21 H 6.932030 4.677401 2.570625 3.105817 1.776798 22 H 7.173464 4.949930 2.597861 3.124933 1.779230 21 22 21 H 0.000000 22 H 1.769713 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305141 -0.482811 -0.161835 2 6 0 -2.825769 -0.545288 0.098857 3 7 0 -2.100988 0.573045 -0.362023 4 6 0 -0.748907 0.770355 -0.136559 5 6 0 -0.218949 2.079375 -0.167844 6 6 0 1.138844 2.377485 0.046124 7 6 0 2.024870 1.378550 0.317279 8 6 0 1.525985 0.004928 0.424511 9 6 0 0.140020 -0.273991 0.054742 10 1 0 -0.168389 -1.304228 -0.039868 11 7 0 2.546287 -1.078023 -0.135584 12 8 0 3.704315 -0.740002 -0.129535 13 8 0 2.063705 -2.129709 -0.469786 14 1 0 1.592459 -0.233200 1.510539 15 1 0 3.074748 1.563161 0.503402 16 1 0 1.468392 3.406977 -0.008394 17 1 0 -0.891202 2.903205 -0.389383 18 1 0 -2.633578 1.354206 -0.718118 19 8 0 -2.258832 -1.455693 0.655593 20 1 0 -4.762778 -1.399384 0.200199 21 1 0 -4.752743 0.370695 0.354244 22 1 0 -4.503225 -0.374974 -1.231191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4725674 0.4813366 0.3746083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3292587808 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000099 -0.000003 0.000035 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(RB3LYP) = -645.242087769 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0037 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 0.000008363 -0.000005685 0.000001234 2 6 -0.000034880 -0.000014675 0.000003688 3 7 0.000009764 0.000013840 0.000009036 4 6 0.000030316 0.000037542 -0.000004843 5 6 -0.000034740 -0.000033145 -0.000051817 6 6 -0.000000642 -0.000003345 0.000050780 7 6 0.000018090 0.000016184 -0.000012587 8 6 -0.000027068 -0.000008470 0.000005813 9 6 0.000000564 -0.000000942 0.000013220 10 1 0.000004873 -0.000002619 -0.000005547 11 7 0.000012417 0.000008703 0.000032880 12 8 -0.000011292 -0.000002981 -0.000028005 13 8 -0.000000791 -0.000012605 -0.000001571 14 1 0.000006299 -0.000001521 -0.000002441 15 1 -0.000003361 -0.000003610 0.000001877 16 1 0.000001338 0.000002436 -0.000006545 17 1 0.000003087 0.000003728 0.000004081 18 1 0.000006469 -0.000009564 -0.000000730 19 8 0.000014671 0.000011384 -0.000007323 20 1 0.000000122 -0.000001887 -0.000002964 21 1 -0.000004874 0.000003045 0.000004352 22 1 0.000001277 0.000004184 -0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051817 RMS 0.000015981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038762 RMS 0.000007897 Search for a local minimum. Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -9.93D-08 DEPred=-5.93D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.12D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 1 ITU= 1 0 Eigenvalues --- 0.00058 0.00113 0.00393 0.00982 0.01238 Eigenvalues --- 0.01550 0.01613 0.01686 0.01973 0.02114 Eigenvalues --- 0.02433 0.02633 0.02839 0.03281 0.03807 Eigenvalues --- 0.04633 0.06898 0.07212 0.07272 0.07404 Eigenvalues --- 0.14546 0.14815 0.15846 0.15960 0.15998 Eigenvalues --- 0.16076 0.16143 0.16250 0.16467 0.18891 Eigenvalues --- 0.21678 0.21898 0.23217 0.23379 0.23992 Eigenvalues --- 0.24756 0.25042 0.26584 0.29480 0.30522 Eigenvalues --- 0.31257 0.31845 0.32177 0.32197 0.32241 Eigenvalues --- 0.33024 0.33248 0.33405 0.34771 0.36579 Eigenvalues --- 0.42041 0.44561 0.47675 0.50230 0.52179 Eigenvalues --- 0.54470 0.62482 0.91326 0.96305 1.01134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.73408337D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90753 -1.17728 0.26975 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00114818 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000153 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 2.84114 -0.00000 0.00001 -0.00000 0.00001 2.84114 R2 2.05329 0.00000 0.00001 0.00000 0.00001 2.05330 R3 2.06591 0.00000 0.00002 -0.00000 0.00002 2.06593 R4 2.06525 -0.00000 -0.00001 -0.00000 -0.00002 2.06523 R5 2.66471 0.00002 0.00008 -0.00000 0.00008 2.66478 R6 2.28353 -0.00002 -0.00004 0.00000 -0.00004 2.28349 R7 2.61704 -0.00001 -0.00006 0.00002 -0.00004 2.61700 R8 1.90915 -0.00000 0.00000 -0.00000 -0.00000 1.90915 R9 2.66938 -0.00004 0.00007 -0.00006 0.00001 2.66939 R10 2.61674 0.00002 0.00001 0.00001 0.00002 2.61676 R11 2.65791 0.00004 -0.00001 0.00004 0.00004 2.65794 R12 2.05251 0.00000 0.00001 -0.00000 0.00001 2.05251 R13 2.57478 -0.00001 0.00001 -0.00002 -0.00002 2.57476 R14 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R15 2.76909 0.00001 -0.00001 0.00003 0.00002 2.76911 R16 2.04489 0.00000 0.00001 -0.00000 0.00001 2.04490 R17 2.76147 0.00000 -0.00001 -0.00000 -0.00001 2.76146 R18 3.00431 0.00001 0.00026 -0.00000 0.00026 3.00457 R19 2.10480 -0.00001 -0.00005 -0.00001 -0.00006 2.10474 R20 2.04008 0.00000 0.00001 -0.00001 0.00001 2.04008 R21 2.27970 -0.00003 -0.00004 -0.00001 -0.00005 2.27965 R22 2.27602 0.00001 -0.00003 0.00001 -0.00002 2.27600 A1 1.89822 0.00000 -0.00001 0.00002 0.00001 1.89822 A2 1.93206 -0.00001 -0.00018 -0.00003 -0.00021 1.93185 A3 1.93062 0.00001 0.00020 0.00002 0.00022 1.93084 A4 1.90588 -0.00000 -0.00009 -0.00001 -0.00010 1.90578 A5 1.91019 -0.00000 0.00006 0.00000 0.00006 1.91026 A6 1.88669 0.00000 0.00002 0.00000 0.00002 1.88671 A7 1.99998 -0.00000 -0.00008 0.00002 -0.00006 1.99992 A8 2.18077 0.00001 0.00002 0.00001 0.00003 2.18080 A9 2.10244 -0.00000 0.00006 -0.00003 0.00003 2.10247 A10 2.16712 -0.00001 0.00027 -0.00010 0.00017 2.16729 A11 2.04594 0.00001 -0.00009 0.00005 -0.00005 2.04589 A12 2.05094 0.00000 -0.00009 0.00005 -0.00004 2.05090 A13 2.08830 0.00001 -0.00014 0.00006 -0.00008 2.08822 A14 2.14336 -0.00001 0.00020 -0.00008 0.00012 2.14348 A15 2.05005 -0.00000 -0.00006 0.00001 -0.00005 2.05001 A16 2.15943 0.00000 0.00005 -0.00002 0.00004 2.15946 A17 2.06599 0.00001 -0.00000 0.00002 0.00002 2.06601 A18 2.05756 -0.00001 -0.00005 -0.00001 -0.00006 2.05750 A19 2.09746 -0.00000 -0.00003 0.00000 -0.00002 2.09743 A20 2.08046 -0.00001 -0.00003 -0.00002 -0.00005 2.08041 A21 2.10527 0.00001 0.00005 0.00002 0.00007 2.10534 A22 2.07195 0.00000 0.00000 0.00002 0.00002 2.07197 A23 2.14132 0.00000 0.00004 -0.00000 0.00004 2.14135 A24 2.06878 -0.00001 -0.00004 -0.00002 -0.00005 2.06872 A25 2.07523 -0.00001 0.00003 -0.00004 -0.00001 2.07521 A26 1.97607 -0.00000 -0.00018 -0.00001 -0.00019 1.97587 A27 1.82497 0.00000 0.00005 0.00005 0.00010 1.82507 A28 1.97091 0.00001 0.00007 -0.00002 0.00006 1.97097 A29 1.83643 0.00000 0.00012 0.00002 0.00014 1.83658 A30 1.73106 -0.00000 -0.00008 0.00002 -0.00005 1.73101 A31 2.09424 0.00001 0.00004 0.00001 0.00005 2.09429 A32 2.12261 -0.00001 -0.00014 0.00001 -0.00014 2.12248 A33 2.06607 0.00000 0.00010 -0.00002 0.00008 2.06616 A34 2.00802 -0.00000 -0.00009 0.00001 -0.00007 2.00795 A35 2.02129 0.00001 0.00002 0.00004 0.00006 2.02135 A36 2.25322 -0.00001 0.00007 -0.00005 0.00002 2.25324 D1 3.11007 -0.00000 -0.00205 -0.00026 -0.00231 3.10776 D2 -0.03393 -0.00000 -0.00220 -0.00027 -0.00247 -0.03640 D3 -1.07919 -0.00000 -0.00227 -0.00028 -0.00255 -1.08174 D4 2.06000 -0.00001 -0.00243 -0.00029 -0.00272 2.05728 D5 1.01171 -0.00000 -0.00224 -0.00028 -0.00252 1.00919 D6 -2.13229 -0.00000 -0.00239 -0.00030 -0.00269 -2.13498 D7 3.05103 -0.00000 -0.00008 -0.00007 -0.00015 3.05088 D8 0.12439 -0.00000 -0.00051 -0.00007 -0.00059 0.12381 D9 -0.08828 -0.00000 0.00006 -0.00005 0.00001 -0.08827 D10 -3.01491 -0.00000 -0.00037 -0.00006 -0.00043 -3.01534 D11 -2.72371 0.00000 -0.00146 0.00052 -0.00094 -2.72465 D12 0.47767 0.00000 -0.00143 0.00050 -0.00093 0.47673 D13 0.20236 0.00000 -0.00103 0.00053 -0.00050 0.20185 D14 -2.87945 0.00001 -0.00100 0.00051 -0.00049 -2.87995 D15 -3.13930 -0.00000 0.00014 -0.00010 0.00004 -3.13926 D16 -0.02037 -0.00000 0.00015 -0.00010 0.00005 -0.02032 D17 -0.05433 -0.00000 0.00012 -0.00008 0.00004 -0.05429 D18 3.06460 -0.00000 0.00013 -0.00008 0.00005 3.06464 D19 -3.03129 0.00000 -0.00030 0.00013 -0.00016 -3.03145 D20 0.08508 0.00000 -0.00046 0.00023 -0.00023 0.08485 D21 0.16886 0.00000 -0.00027 0.00011 -0.00015 0.16871 D22 -2.99796 0.00000 -0.00043 0.00021 -0.00022 -2.99818 D23 -0.01386 0.00000 0.00005 0.00004 0.00009 -0.01377 D24 3.12674 0.00000 0.00001 -0.00011 -0.00009 3.12664 D25 -3.13289 -0.00000 0.00005 0.00003 0.00008 -3.13281 D26 0.00770 -0.00000 0.00001 -0.00011 -0.00010 0.00760 D27 -0.03543 0.00000 -0.00007 -0.00002 -0.00009 -0.03552 D28 -3.12482 0.00000 -0.00013 -0.00003 -0.00016 -3.12498 D29 3.10718 0.00000 -0.00003 0.00013 0.00009 3.10727 D30 0.01779 0.00000 -0.00009 0.00012 0.00003 0.01782 D31 0.14821 -0.00000 -0.00007 0.00004 -0.00002 0.14818 D32 2.52425 0.00000 -0.00014 -0.00004 -0.00019 2.52407 D33 -1.89300 0.00000 -0.00028 0.00001 -0.00027 -1.89327 D34 -3.04339 -0.00000 -0.00001 0.00005 0.00004 -3.04335 D35 -0.66734 0.00000 -0.00008 -0.00003 -0.00012 -0.66746 D36 1.19858 0.00000 -0.00022 0.00001 -0.00021 1.19838 D37 -0.21897 -0.00000 0.00024 -0.00009 0.00015 -0.21883 D38 2.94704 -0.00000 0.00040 -0.00019 0.00022 2.94725 D39 -2.59713 0.00000 0.00042 -0.00001 0.00041 -2.59672 D40 0.56888 0.00000 0.00058 -0.00010 0.00048 0.56936 D41 1.81620 -0.00000 0.00041 -0.00004 0.00037 1.81657 D42 -1.30098 -0.00000 0.00058 -0.00014 0.00044 -1.30054 D43 0.43203 0.00000 0.00134 0.00002 0.00136 0.43339 D44 -2.74462 0.00000 0.00138 0.00003 0.00140 -2.74322 D45 2.85460 -0.00000 0.00127 -0.00008 0.00119 2.85579 D46 -0.32205 -0.00000 0.00130 -0.00007 0.00123 -0.32082 D47 -1.49262 0.00000 0.00139 -0.00004 0.00134 -1.49127 D48 1.61391 0.00000 0.00142 -0.00004 0.00139 1.61530 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005723 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-2.724407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039026 -0.073740 -0.054193 2 6 0 0.002065 -0.273156 1.435425 3 7 0 1.183693 0.182052 2.055943 4 6 0 1.389221 0.191608 3.425429 5 6 0 2.326723 1.087882 3.985042 6 6 0 2.604901 1.168388 5.361429 7 6 0 1.944331 0.365196 6.241741 8 6 0 0.914750 -0.543260 5.729957 9 6 0 0.761567 -0.694586 4.284607 10 1 0 0.134667 -1.492330 3.915737 11 7 0 0.859537 -1.929209 6.507156 12 8 0 1.281923 -1.898502 7.636716 13 8 0 0.370246 -2.849680 5.903900 14 1 0 -0.046422 -0.103942 6.081606 15 1 0 2.115223 0.403586 7.309587 16 1 0 3.348610 1.873521 5.709436 17 1 0 2.880994 1.739479 3.315779 18 1 0 1.839806 0.692774 1.482058 19 8 0 -0.880373 -0.774389 2.091342 20 1 0 -0.968772 -0.486130 -0.436449 21 1 0 0.011663 0.989599 -0.303031 22 1 0 0.805625 -0.575191 -0.533235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503469 0.000000 3 N 2.452172 1.410143 0.000000 4 C 3.770685 2.469883 1.384855 0.000000 5 C 4.823024 3.709044 2.418360 1.412580 0.000000 6 C 6.153226 4.926085 3.730808 2.485975 1.406522 7 C 6.615524 5.223080 4.258287 2.875742 2.400247 8 C 5.881032 4.398745 3.754568 2.464955 2.774711 9 C 4.455512 2.978638 2.431794 1.384730 2.390950 10 H 4.219350 2.766933 2.713456 2.156375 3.386356 11 N 6.877608 5.403723 4.937185 3.778290 4.197205 12 O 8.014034 6.537262 5.956792 4.702660 4.831647 13 O 6.585759 5.171199 4.965870 4.053463 4.797313 14 H 6.135878 4.649514 4.219116 3.033760 3.383467 15 H 7.687255 6.279267 5.340187 3.957107 3.400823 16 H 6.963284 5.837359 4.571208 3.447423 2.152909 17 H 4.813625 3.984302 2.625565 2.152513 1.086144 18 H 2.545117 2.076653 1.010280 2.056912 2.580335 19 O 2.408754 1.208370 2.275170 2.804281 4.164086 20 H 1.086560 2.119385 3.360296 4.575320 5.734752 21 H 1.093242 2.148691 2.755095 4.054117 4.874088 22 H 1.092872 2.147686 2.724003 4.074258 5.049195 6 7 8 9 10 6 C 0.000000 7 C 1.362505 0.000000 8 C 2.433549 1.465350 0.000000 9 C 2.833390 2.520405 1.461302 0.000000 10 H 3.907876 3.483615 2.191040 1.079566 0.000000 11 N 3.735518 2.551767 1.589950 2.544331 2.726124 12 O 4.041412 2.740268 2.367958 3.599558 3.914952 13 O 4.629560 3.595457 2.376198 2.723908 2.418820 14 H 3.027704 2.051544 1.113781 2.056919 2.579031 15 H 2.149425 1.082115 2.198382 3.491256 4.362948 16 H 1.082324 2.128472 3.430004 3.913835 4.987559 17 H 2.141742 3.365597 3.860734 3.369758 4.283322 18 H 3.982600 4.772087 4.519752 3.307816 3.688492 19 O 5.158971 5.148146 4.063915 2.740939 2.207751 20 H 7.008848 7.335471 6.447905 5.032484 4.601254 21 H 6.232412 6.852673 6.289847 4.944214 4.896234 22 H 6.405039 6.934066 6.264224 4.819522 4.591806 11 12 13 14 15 11 N 0.000000 12 O 1.206340 0.000000 13 O 1.204405 2.176820 0.000000 14 H 2.081695 2.720902 2.782852 0.000000 15 H 2.768135 2.470022 3.950271 2.537367 0.000000 16 H 4.614390 4.713148 5.587227 3.946533 2.498487 17 H 5.265971 5.870471 5.836318 4.429195 4.280365 18 H 5.752159 6.701176 5.853313 5.034725 5.841197 19 O 4.884702 6.057253 4.517353 4.131244 6.131174 20 H 7.323854 8.499200 6.897780 6.594076 8.384730 21 H 7.457679 8.543668 7.307164 6.477870 7.919617 22 H 7.169615 8.290121 6.841021 6.686118 8.011423 16 17 18 19 20 16 H 0.000000 17 H 2.442586 0.000000 18 H 4.641270 2.354187 0.000000 19 O 6.163305 4.686859 3.150105 0.000000 20 H 7.872715 5.818354 3.599804 2.545709 0.000000 21 H 6.932987 4.678800 2.572305 3.104900 1.776746 22 H 7.171743 4.947702 2.595894 3.125807 1.779265 21 22 21 H 0.000000 22 H 1.769727 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305326 -0.482448 -0.161622 2 6 0 -2.825911 -0.545441 0.098730 3 7 0 -2.101021 0.573114 -0.361563 4 6 0 -0.748924 0.770321 -0.136251 5 6 0 -0.218893 2.079305 -0.168044 6 6 0 1.138947 2.377467 0.045675 7 6 0 2.024972 1.378581 0.316976 8 6 0 1.526064 0.004999 0.424750 9 6 0 0.140014 -0.273973 0.055369 10 1 0 -0.168598 -1.304205 -0.038677 11 7 0 2.546398 -1.078011 -0.135561 12 8 0 3.704490 -0.740327 -0.128576 13 8 0 2.063703 -2.129292 -0.470827 14 1 0 1.592973 -0.232973 1.510752 15 1 0 3.074916 1.563155 0.502784 16 1 0 1.468479 3.406937 -0.009337 17 1 0 -0.891108 2.903116 -0.389787 18 1 0 -2.633583 1.354376 -0.717475 19 8 0 -2.259067 -1.456249 0.654854 20 1 0 -4.762772 -1.400169 0.197743 21 1 0 -4.752858 0.369368 0.357321 22 1 0 -4.503769 -0.371259 -1.230558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4726223 0.4812976 0.3745825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3179043759 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000050 -0.000001 0.000008 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(RB3LYP) = -645.242087822 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0037 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 0.000005608 -0.000007508 -0.000000213 2 6 -0.000002535 -0.000002420 0.000001931 3 7 -0.000006131 0.000005530 -0.000004039 4 6 0.000023956 0.000030435 0.000008435 5 6 -0.000022782 -0.000018087 -0.000026834 6 6 0.000002152 -0.000006015 0.000017996 7 6 0.000003177 0.000007396 -0.000000748 8 6 -0.000003070 -0.000018259 0.000006336 9 6 -0.000002772 -0.000005748 0.000003446 10 1 0.000005767 -0.000004142 0.000000547 11 7 0.000005676 0.000016546 0.000005873 12 8 -0.000001355 0.000001547 -0.000004786 13 8 -0.000005283 -0.000008698 -0.000007498 14 1 -0.000002347 0.000001555 -0.000001316 15 1 -0.000000578 -0.000000826 0.000000319 16 1 -0.000002299 0.000003245 -0.000000776 17 1 0.000002120 0.000000367 0.000002058 18 1 0.000005893 -0.000007878 -0.000000455 19 8 -0.000001947 0.000006040 -0.000000944 20 1 0.000000411 -0.000000786 -0.000001669 21 1 -0.000005039 0.000002802 0.000003662 22 1 0.000001378 0.000004904 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030435 RMS 0.000008723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027090 RMS 0.000004388 Search for a local minimum. Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.30D-08 DEPred=-2.72D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.34D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 0 ITU= 1 1 0 Eigenvalues --- 0.00038 0.00122 0.00351 0.00919 0.01215 Eigenvalues --- 0.01421 0.01590 0.01743 0.01955 0.02081 Eigenvalues --- 0.02432 0.02679 0.02844 0.03310 0.03835 Eigenvalues --- 0.04643 0.06914 0.07190 0.07228 0.07487 Eigenvalues --- 0.14619 0.15073 0.15713 0.15900 0.15960 Eigenvalues --- 0.15998 0.16114 0.16236 0.16741 0.19132 Eigenvalues --- 0.21338 0.21955 0.22988 0.23284 0.24088 Eigenvalues --- 0.24860 0.24906 0.26764 0.29699 0.30469 Eigenvalues --- 0.31708 0.32146 0.32176 0.32231 0.32377 Eigenvalues --- 0.32922 0.33247 0.33407 0.34764 0.35956 Eigenvalues --- 0.41305 0.44556 0.47862 0.50396 0.51835 Eigenvalues --- 0.52873 0.59841 0.92242 0.94550 1.01064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.73045403D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25904 -1.25502 -0.00402 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00136945 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000241 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 2.84114 -0.00000 0.00001 -0.00001 0.00001 2.84115 R2 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R3 2.06593 0.00000 0.00002 0.00000 0.00003 2.06595 R4 2.06523 -0.00000 -0.00002 -0.00000 -0.00002 2.06521 R5 2.66478 0.00000 0.00010 -0.00003 0.00007 2.66485 R6 2.28349 -0.00000 -0.00005 0.00001 -0.00004 2.28345 R7 2.61700 0.00000 -0.00005 0.00002 -0.00004 2.61696 R8 1.90915 -0.00000 -0.00000 0.00000 -0.00000 1.90915 R9 2.66939 -0.00003 0.00001 -0.00004 -0.00003 2.66936 R10 2.61676 0.00001 0.00003 0.00000 0.00003 2.61679 R11 2.65794 0.00002 0.00004 0.00001 0.00006 2.65800 R12 2.05251 0.00000 0.00001 -0.00000 0.00001 2.05252 R13 2.57476 -0.00000 -0.00002 -0.00001 -0.00003 2.57474 R14 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 R15 2.76911 0.00000 0.00002 0.00002 0.00004 2.76915 R16 2.04490 0.00000 0.00001 -0.00000 0.00001 2.04491 R17 2.76146 -0.00000 -0.00002 0.00000 -0.00001 2.76145 R18 3.00457 -0.00001 0.00033 -0.00010 0.00023 3.00480 R19 2.10474 0.00000 -0.00008 0.00002 -0.00006 2.10468 R20 2.04008 -0.00000 0.00001 0.00000 0.00001 2.04009 R21 2.27965 -0.00000 -0.00006 0.00001 -0.00005 2.27960 R22 2.27600 0.00001 -0.00003 0.00001 -0.00001 2.27598 A1 1.89822 0.00000 0.00001 0.00000 0.00001 1.89823 A2 1.93185 -0.00001 -0.00027 -0.00003 -0.00030 1.93155 A3 1.93084 0.00001 0.00028 0.00002 0.00030 1.93113 A4 1.90578 -0.00000 -0.00012 -0.00001 -0.00013 1.90565 A5 1.91026 -0.00000 0.00008 0.00001 0.00009 1.91035 A6 1.88671 0.00000 0.00003 0.00001 0.00003 1.88674 A7 1.99992 -0.00000 -0.00008 0.00002 -0.00006 1.99986 A8 2.18080 -0.00000 0.00004 -0.00001 0.00003 2.18083 A9 2.10247 0.00000 0.00004 -0.00001 0.00003 2.10249 A10 2.16729 -0.00000 0.00022 -0.00008 0.00014 2.16743 A11 2.04589 0.00000 -0.00006 0.00005 -0.00001 2.04587 A12 2.05090 0.00000 -0.00005 0.00003 -0.00002 2.05088 A13 2.08822 0.00001 -0.00010 0.00006 -0.00004 2.08818 A14 2.14348 -0.00001 0.00016 -0.00007 0.00009 2.14357 A15 2.05001 0.00000 -0.00006 0.00001 -0.00005 2.04996 A16 2.15946 -0.00000 0.00005 -0.00001 0.00003 2.15950 A17 2.06601 0.00000 0.00003 0.00001 0.00004 2.06604 A18 2.05750 -0.00000 -0.00008 0.00001 -0.00007 2.05743 A19 2.09743 0.00000 -0.00003 0.00001 -0.00002 2.09741 A20 2.08041 -0.00000 -0.00006 0.00000 -0.00005 2.08035 A21 2.10534 0.00000 0.00009 -0.00002 0.00007 2.10542 A22 2.07197 -0.00000 0.00002 -0.00001 0.00002 2.07198 A23 2.14135 0.00000 0.00005 -0.00001 0.00004 2.14139 A24 2.06872 0.00000 -0.00007 0.00001 -0.00005 2.06867 A25 2.07521 -0.00000 -0.00002 -0.00001 -0.00002 2.07519 A26 1.97587 0.00000 -0.00024 0.00006 -0.00018 1.97569 A27 1.82507 0.00000 0.00012 -0.00001 0.00011 1.82518 A28 1.97097 0.00000 0.00007 -0.00002 0.00005 1.97102 A29 1.83658 -0.00000 0.00018 -0.00005 0.00013 1.83671 A30 1.73101 -0.00000 -0.00007 0.00002 -0.00005 1.73096 A31 2.09429 0.00000 0.00006 -0.00001 0.00005 2.09434 A32 2.12248 -0.00000 -0.00017 0.00004 -0.00013 2.12234 A33 2.06616 -0.00000 0.00011 -0.00003 0.00008 2.06623 A34 2.00795 -0.00000 -0.00009 0.00001 -0.00008 2.00787 A35 2.02135 -0.00000 0.00007 -0.00004 0.00003 2.02138 A36 2.25324 0.00000 0.00002 0.00003 0.00005 2.25329 D1 3.10776 0.00000 -0.00292 -0.00025 -0.00317 3.10459 D2 -0.03640 -0.00000 -0.00313 -0.00032 -0.00344 -0.03985 D3 -1.08174 -0.00000 -0.00323 -0.00028 -0.00351 -1.08525 D4 2.05728 -0.00001 -0.00344 -0.00034 -0.00379 2.05349 D5 1.00919 -0.00000 -0.00319 -0.00028 -0.00347 1.00572 D6 -2.13498 -0.00001 -0.00340 -0.00034 -0.00375 -2.13872 D7 3.05088 -0.00000 -0.00019 -0.00006 -0.00025 3.05063 D8 0.12381 -0.00000 -0.00074 -0.00008 -0.00083 0.12298 D9 -0.08827 0.00000 0.00001 -0.00000 0.00001 -0.08826 D10 -3.01534 -0.00000 -0.00054 -0.00003 -0.00056 -3.01590 D11 -2.72465 0.00000 -0.00119 0.00044 -0.00075 -2.72540 D12 0.47673 0.00000 -0.00118 0.00044 -0.00074 0.47599 D13 0.20185 0.00001 -0.00064 0.00047 -0.00017 0.20168 D14 -2.87995 0.00001 -0.00063 0.00047 -0.00016 -2.88011 D15 -3.13926 -0.00000 0.00006 -0.00006 -0.00000 -3.13926 D16 -0.02032 -0.00000 0.00006 -0.00004 0.00002 -0.02030 D17 -0.05429 -0.00000 0.00005 -0.00006 -0.00001 -0.05430 D18 3.06464 -0.00000 0.00006 -0.00004 0.00002 3.06466 D19 -3.03145 0.00000 -0.00021 0.00017 -0.00004 -3.03149 D20 0.08485 0.00000 -0.00029 0.00018 -0.00011 0.08474 D21 0.16871 0.00000 -0.00019 0.00016 -0.00003 0.16867 D22 -2.99818 0.00000 -0.00028 0.00018 -0.00010 -2.99828 D23 -0.01377 0.00000 0.00011 -0.00010 0.00001 -0.01376 D24 3.12664 0.00000 -0.00012 0.00017 0.00005 3.12669 D25 -3.13281 -0.00000 0.00010 -0.00012 -0.00001 -3.13282 D26 0.00760 0.00000 -0.00013 0.00015 0.00003 0.00763 D27 -0.03552 0.00000 -0.00012 0.00015 0.00003 -0.03549 D28 -3.12498 0.00000 -0.00020 0.00018 -0.00002 -3.12500 D29 3.10727 -0.00000 0.00012 -0.00013 -0.00001 3.10726 D30 0.01782 -0.00000 0.00003 -0.00010 -0.00006 0.01775 D31 0.14818 -0.00000 -0.00003 -0.00005 -0.00008 0.14810 D32 2.52407 -0.00000 -0.00023 -0.00001 -0.00024 2.52383 D33 -1.89327 0.00000 -0.00034 0.00003 -0.00031 -1.89359 D34 -3.04335 -0.00000 0.00005 -0.00007 -0.00002 -3.04337 D35 -0.66746 0.00000 -0.00015 -0.00004 -0.00019 -0.66765 D36 1.19838 0.00000 -0.00026 0.00000 -0.00026 1.19812 D37 -0.21883 -0.00000 0.00019 -0.00011 0.00007 -0.21875 D38 2.94725 -0.00000 0.00027 -0.00013 0.00015 2.94740 D39 -2.59672 -0.00000 0.00052 -0.00018 0.00034 -2.59638 D40 0.56936 -0.00000 0.00061 -0.00020 0.00041 0.56977 D41 1.81657 -0.00000 0.00047 -0.00017 0.00030 1.81686 D42 -1.30054 -0.00000 0.00056 -0.00019 0.00037 -1.30017 D43 0.43339 0.00000 0.00172 -0.00034 0.00138 0.43478 D44 -2.74322 0.00000 0.00178 -0.00036 0.00141 -2.74181 D45 2.85579 -0.00000 0.00151 -0.00030 0.00120 2.85700 D46 -0.32082 -0.00000 0.00156 -0.00033 0.00123 -0.31959 D47 -1.49127 -0.00000 0.00170 -0.00036 0.00134 -1.48993 D48 1.61530 -0.00000 0.00175 -0.00038 0.00137 1.61667 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007480 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-3.365210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039020 -0.073557 -0.054284 2 6 0 0.002060 -0.273486 1.435269 3 7 0 1.183537 0.181996 2.055959 4 6 0 1.389121 0.191521 3.425415 5 6 0 2.327051 1.087411 3.984889 6 6 0 2.605396 1.167936 5.361273 7 6 0 1.944553 0.365115 6.241698 8 6 0 0.914548 -0.542988 5.730083 9 6 0 0.761163 -0.694317 4.284761 10 1 0 0.133823 -1.491731 3.915911 11 7 0 0.859268 -1.928983 6.507443 12 8 0 1.280615 -1.897859 7.637349 13 8 0 0.370995 -2.849772 5.903862 14 1 0 -0.046431 -0.103520 6.081969 15 1 0 2.115533 0.403477 7.309536 16 1 0 3.349424 1.872826 5.709090 17 1 0 2.881571 1.738742 3.315568 18 1 0 1.839780 0.692530 1.482054 19 8 0 -0.880297 -0.775034 2.091014 20 1 0 -0.967122 -0.489054 -0.437180 21 1 0 0.007704 0.990168 -0.302303 22 1 0 0.807679 -0.571450 -0.533394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 N 2.452158 1.410180 0.000000 4 C 3.770698 2.469990 1.384835 0.000000 5 C 4.822972 3.709203 2.418300 1.412566 0.000000 6 C 6.153251 4.926313 3.730799 2.486012 1.406553 7 C 6.615617 5.223299 4.258297 2.875776 2.400250 8 C 5.881204 4.398942 3.754616 2.464998 2.774719 9 C 4.455665 2.978748 2.431848 1.384744 2.390917 10 H 4.219424 2.766779 2.713426 2.156315 3.386293 11 N 6.877920 5.403926 4.937316 3.778382 4.197177 12 O 8.014407 6.537513 5.957108 4.702942 4.831907 13 O 6.585969 5.171237 4.965703 4.053239 4.796877 14 H 6.136331 4.650060 4.219372 3.033997 3.383708 15 H 7.687360 6.279495 5.340200 3.957144 3.400850 16 H 6.963221 5.837555 4.571143 3.447426 2.152903 17 H 4.813541 3.984491 2.625527 2.152526 1.086147 18 H 2.545017 2.076677 1.010280 2.056880 2.580222 19 O 2.408759 1.208348 2.275202 2.804481 4.164438 20 H 1.086564 2.119399 3.360266 4.575446 5.735113 21 H 1.093255 2.148490 2.756288 4.054878 4.875330 22 H 1.092860 2.147891 2.722810 4.073373 5.047296 6 7 8 9 10 6 C 0.000000 7 C 1.362491 0.000000 8 C 2.433566 1.465370 0.000000 9 C 2.833383 2.520399 1.461294 0.000000 10 H 3.907886 3.483663 2.191088 1.079572 0.000000 11 N 3.735448 2.551734 1.590071 2.544472 2.726444 12 O 4.041616 2.740384 2.367983 3.599748 3.915248 13 O 4.629139 3.595235 2.376321 2.723914 2.419189 14 H 3.027902 2.051621 1.113749 2.056989 2.579037 15 H 2.149439 1.082120 2.198370 3.491236 4.362989 16 H 1.082324 2.128503 3.430046 3.913826 4.987567 17 H 2.141729 3.365574 3.860745 3.369754 4.283280 18 H 3.982526 4.772042 4.519768 3.307858 3.688487 19 O 5.159436 5.148582 4.064251 2.741064 2.207338 20 H 7.009320 7.335862 6.448157 5.032478 4.600744 21 H 6.233434 6.853176 6.289882 4.944325 4.895820 22 H 6.403464 6.933362 6.264453 4.819946 4.593181 11 12 13 14 15 11 N 0.000000 12 O 1.206312 0.000000 13 O 1.204397 2.176815 0.000000 14 H 2.081738 2.720277 2.783499 0.000000 15 H 2.768018 2.469958 3.950058 2.537332 0.000000 16 H 4.614325 4.713408 5.586762 3.946748 2.498580 17 H 5.265926 5.870751 5.835814 4.429458 4.280365 18 H 5.752239 6.701524 5.853000 5.034948 5.841158 19 O 4.884929 6.057401 4.517531 4.132068 6.131627 20 H 7.323721 8.499122 6.897273 6.595121 8.385164 21 H 7.457831 8.543949 7.307093 6.477501 7.920053 22 H 7.170700 8.291204 6.842493 6.686665 8.010774 16 17 18 19 20 16 H 0.000000 17 H 2.442502 0.000000 18 H 4.641116 2.354073 0.000000 19 O 6.163780 4.687243 3.150141 0.000000 20 H 7.873227 5.818817 3.599764 2.545799 0.000000 21 H 6.934193 4.680648 2.574688 3.103619 1.776676 22 H 7.169628 4.944948 2.593242 3.127016 1.779316 21 22 21 H 0.000000 22 H 1.769749 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305492 -0.482127 -0.161294 2 6 0 -2.826018 -0.545606 0.098617 3 7 0 -2.101058 0.573133 -0.361235 4 6 0 -0.748949 0.770281 -0.136068 5 6 0 -0.218865 2.079218 -0.168288 6 6 0 1.139024 2.377433 0.045251 7 6 0 2.025028 1.378609 0.316781 8 6 0 1.526106 0.005043 0.424956 9 6 0 0.140010 -0.273966 0.055803 10 1 0 -0.168765 -1.304191 -0.037847 11 7 0 2.546521 -1.077974 -0.135538 12 8 0 3.704674 -0.740622 -0.127464 13 8 0 2.063720 -2.128822 -0.471982 14 1 0 1.593331 -0.232854 1.510922 15 1 0 3.075005 1.563162 0.502448 16 1 0 1.468503 3.406904 -0.010063 17 1 0 -0.891033 2.903024 -0.390211 18 1 0 -2.633586 1.354395 -0.717196 19 8 0 -2.259235 -1.456719 0.654258 20 1 0 -4.762601 -1.401331 0.194709 21 1 0 -4.753001 0.367493 0.361285 22 1 0 -4.504429 -0.366713 -1.229679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4726978 0.4812607 0.3745629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3087943428 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000055 -0.000001 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242087875 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0037 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 0.000002487 -0.000010982 -0.000002806 2 6 0.000031816 0.000015249 -0.000000858 3 7 -0.000018841 -0.000007779 -0.000017222 4 6 0.000011674 0.000015534 0.000020954 5 6 -0.000002122 0.000002301 0.000004923 6 6 -0.000004741 0.000001607 -0.000016945 7 6 -0.000012475 -0.000005876 0.000009192 8 6 0.000024008 -0.000024682 0.000007571 9 6 -0.000008413 -0.000008034 -0.000009564 10 1 0.000007102 -0.000004759 0.000007217 11 7 -0.000003809 0.000030185 -0.000028376 12 8 0.000007321 -0.000001312 0.000018382 13 8 -0.000006602 -0.000007922 -0.000004105 14 1 -0.000010310 0.000005153 -0.000000207 15 1 0.000002171 0.000001696 -0.000001910 16 1 -0.000001436 -0.000000749 0.000004239 17 1 0.000000459 -0.000003391 -0.000000605 18 1 0.000003183 -0.000004270 -0.000000443 19 8 -0.000018630 -0.000000853 0.000007957 20 1 0.000001037 0.000000641 -0.000000139 21 1 -0.000005117 0.000002105 0.000002806 22 1 0.000001236 0.000006138 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031816 RMS 0.000011056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025626 RMS 0.000005401 Search for a local minimum. Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.33D-08 DEPred=-3.37D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.42D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 -1 ITU= 0 1 1 0 Eigenvalues --- 0.00026 0.00128 0.00293 0.00693 0.01205 Eigenvalues --- 0.01327 0.01598 0.01724 0.01964 0.02066 Eigenvalues --- 0.02431 0.02594 0.02846 0.03391 0.03827 Eigenvalues --- 0.04677 0.06924 0.07162 0.07222 0.07485 Eigenvalues --- 0.14595 0.15223 0.15820 0.15921 0.15960 Eigenvalues --- 0.15997 0.16116 0.16230 0.17100 0.19602 Eigenvalues --- 0.21401 0.21956 0.23287 0.23508 0.24217 Eigenvalues --- 0.24766 0.25256 0.27000 0.29745 0.30501 Eigenvalues --- 0.31858 0.32146 0.32179 0.32233 0.32688 Eigenvalues --- 0.33079 0.33268 0.33409 0.34796 0.35984 Eigenvalues --- 0.44291 0.44723 0.47782 0.50130 0.52432 Eigenvalues --- 0.54463 0.59869 0.92232 0.96587 1.04448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.46016991D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14469 -1.14469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145500 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 0.00001 -0.00000 0.00000 2.84115 R2 2.05331 -0.00000 0.00001 -0.00000 0.00001 2.05332 R3 2.06595 0.00000 0.00003 0.00000 0.00003 2.06598 R4 2.06521 -0.00000 -0.00003 -0.00000 -0.00003 2.06518 R5 2.66485 -0.00002 0.00008 -0.00003 0.00005 2.66490 R6 2.28345 0.00002 -0.00005 0.00002 -0.00003 2.28342 R7 2.61696 0.00001 -0.00004 0.00003 -0.00002 2.61694 R8 1.90915 -0.00000 -0.00000 -0.00000 -0.00000 1.90915 R9 2.66936 -0.00001 -0.00003 -0.00004 -0.00007 2.66929 R10 2.61679 0.00000 0.00003 0.00000 0.00003 2.61682 R11 2.65800 -0.00001 0.00007 0.00002 0.00009 2.65809 R12 2.05252 -0.00000 0.00001 -0.00000 0.00001 2.05253 R13 2.57474 0.00000 -0.00003 -0.00000 -0.00003 2.57470 R14 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 R15 2.76915 -0.00001 0.00004 0.00001 0.00005 2.76920 R16 2.04491 -0.00000 0.00001 -0.00000 0.00001 2.04492 R17 2.76145 -0.00000 -0.00002 0.00001 -0.00000 2.76144 R18 3.00480 -0.00003 0.00026 -0.00009 0.00017 3.00497 R19 2.10468 0.00001 -0.00007 0.00001 -0.00006 2.10463 R20 2.04009 -0.00000 0.00001 -0.00001 0.00000 2.04010 R21 2.27960 0.00002 -0.00006 0.00001 -0.00005 2.27955 R22 2.27598 0.00001 -0.00002 0.00001 -0.00000 2.27598 A1 1.89823 0.00000 0.00001 0.00001 0.00002 1.89825 A2 1.93155 -0.00001 -0.00034 -0.00003 -0.00037 1.93118 A3 1.93113 0.00000 0.00034 0.00002 0.00035 1.93149 A4 1.90565 -0.00000 -0.00015 -0.00001 -0.00016 1.90548 A5 1.91035 0.00000 0.00011 0.00001 0.00012 1.91047 A6 1.88674 0.00000 0.00004 0.00000 0.00004 1.88678 A7 1.99986 0.00000 -0.00007 0.00004 -0.00003 1.99982 A8 2.18083 -0.00001 0.00004 -0.00001 0.00003 2.18086 A9 2.10249 0.00000 0.00003 -0.00003 0.00000 2.10250 A10 2.16743 -0.00000 0.00016 -0.00013 0.00003 2.16746 A11 2.04587 0.00000 -0.00002 0.00006 0.00004 2.04591 A12 2.05088 0.00000 -0.00002 0.00005 0.00003 2.05091 A13 2.08818 0.00000 -0.00005 0.00007 0.00002 2.08820 A14 2.14357 -0.00001 0.00010 -0.00010 0.00000 2.14358 A15 2.04996 0.00000 -0.00005 0.00002 -0.00003 2.04993 A16 2.15950 -0.00000 0.00004 -0.00003 0.00001 2.15951 A17 2.06604 -0.00000 0.00004 0.00001 0.00005 2.06609 A18 2.05743 0.00000 -0.00008 0.00002 -0.00006 2.05737 A19 2.09741 0.00000 -0.00002 0.00001 -0.00001 2.09741 A20 2.08035 0.00000 -0.00006 0.00000 -0.00006 2.08029 A21 2.10542 -0.00001 0.00008 -0.00001 0.00007 2.10549 A22 2.07198 -0.00000 0.00002 0.00000 0.00002 2.07200 A23 2.14139 -0.00000 0.00005 -0.00001 0.00003 2.14143 A24 2.06867 0.00000 -0.00006 0.00001 -0.00005 2.06862 A25 2.07519 0.00000 -0.00003 -0.00002 -0.00005 2.07514 A26 1.97569 0.00000 -0.00021 0.00006 -0.00015 1.97554 A27 1.82518 -0.00000 0.00012 -0.00001 0.00012 1.82529 A28 1.97102 -0.00000 0.00006 -0.00002 0.00004 1.97106 A29 1.83671 -0.00000 0.00015 -0.00004 0.00011 1.83682 A30 1.73096 -0.00000 -0.00005 0.00003 -0.00002 1.73094 A31 2.09434 -0.00000 0.00006 -0.00001 0.00005 2.09439 A32 2.12234 0.00001 -0.00015 0.00005 -0.00010 2.12225 A33 2.06623 -0.00001 0.00009 -0.00004 0.00005 2.06628 A34 2.00787 0.00000 -0.00009 0.00003 -0.00006 2.00781 A35 2.02138 -0.00000 0.00003 0.00001 0.00004 2.02143 A36 2.25329 -0.00000 0.00006 -0.00004 0.00002 2.25331 D1 3.10459 0.00000 -0.00363 -0.00029 -0.00392 3.10067 D2 -0.03985 -0.00000 -0.00394 -0.00030 -0.00424 -0.04409 D3 -1.08525 -0.00000 -0.00402 -0.00031 -0.00433 -1.08958 D4 2.05349 -0.00001 -0.00433 -0.00033 -0.00466 2.04883 D5 1.00572 -0.00000 -0.00397 -0.00032 -0.00429 1.00142 D6 -2.13872 -0.00001 -0.00429 -0.00033 -0.00462 -2.14335 D7 3.05063 -0.00000 -0.00029 -0.00009 -0.00037 3.05026 D8 0.12298 -0.00000 -0.00095 0.00003 -0.00092 0.12206 D9 -0.08826 0.00000 0.00001 -0.00007 -0.00006 -0.08832 D10 -3.01590 0.00000 -0.00065 0.00004 -0.00061 -3.01651 D11 -2.72540 0.00001 -0.00086 0.00070 -0.00016 -2.72556 D12 0.47599 0.00001 -0.00085 0.00069 -0.00016 0.47583 D13 0.20168 0.00001 -0.00020 0.00059 0.00039 0.20207 D14 -2.88011 0.00001 -0.00019 0.00057 0.00039 -2.87972 D15 -3.13926 -0.00000 -0.00000 -0.00010 -0.00010 -3.13936 D16 -0.02030 -0.00000 0.00002 -0.00009 -0.00006 -0.02036 D17 -0.05430 -0.00000 -0.00001 -0.00009 -0.00009 -0.05440 D18 3.06466 -0.00000 0.00002 -0.00008 -0.00006 3.06460 D19 -3.03149 0.00000 -0.00005 0.00013 0.00008 -3.03141 D20 0.08474 0.00000 -0.00013 0.00027 0.00015 0.08488 D21 0.16867 0.00000 -0.00004 0.00012 0.00008 0.16875 D22 -2.99828 0.00000 -0.00012 0.00026 0.00014 -2.99814 D23 -0.01376 0.00000 0.00001 0.00004 0.00005 -0.01371 D24 3.12669 0.00000 0.00006 -0.00007 -0.00001 3.12668 D25 -3.13282 0.00000 -0.00002 0.00003 0.00001 -3.13281 D26 0.00763 0.00000 0.00003 -0.00008 -0.00005 0.00758 D27 -0.03549 0.00000 0.00004 -0.00002 0.00002 -0.03547 D28 -3.12500 -0.00000 -0.00003 -0.00000 -0.00003 -3.12503 D29 3.10726 0.00000 -0.00001 0.00009 0.00008 3.10735 D30 0.01775 0.00000 -0.00007 0.00010 0.00003 0.01779 D31 0.14810 -0.00000 -0.00009 0.00005 -0.00004 0.14806 D32 2.52383 -0.00000 -0.00028 0.00005 -0.00023 2.52360 D33 -1.89359 0.00000 -0.00036 0.00011 -0.00025 -1.89383 D34 -3.04337 -0.00000 -0.00002 0.00003 0.00001 -3.04337 D35 -0.66765 0.00000 -0.00021 0.00004 -0.00018 -0.66783 D36 1.19812 0.00000 -0.00029 0.00009 -0.00020 1.19792 D37 -0.21875 0.00000 0.00008 -0.00009 -0.00001 -0.21876 D38 2.94740 -0.00000 0.00017 -0.00024 -0.00007 2.94733 D39 -2.59638 -0.00000 0.00038 -0.00013 0.00025 -2.59613 D40 0.56977 -0.00000 0.00047 -0.00027 0.00019 0.56996 D41 1.81686 -0.00000 0.00034 -0.00014 0.00020 1.81706 D42 -1.30017 -0.00000 0.00042 -0.00029 0.00014 -1.30003 D43 0.43478 -0.00000 0.00158 -0.00059 0.00099 0.43577 D44 -2.74181 -0.00000 0.00162 -0.00060 0.00102 -2.74079 D45 2.85700 0.00000 0.00138 -0.00059 0.00079 2.85778 D46 -0.31959 0.00000 0.00141 -0.00060 0.00081 -0.31878 D47 -1.48993 -0.00000 0.00154 -0.00062 0.00092 -1.48901 D48 1.61667 -0.00000 0.00157 -0.00063 0.00094 1.61761 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008540 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-3.730126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039142 -0.073308 -0.054275 2 6 0 0.002054 -0.273607 1.435226 3 7 0 1.183630 0.181712 2.055901 4 6 0 1.389239 0.191322 3.425344 5 6 0 2.327452 1.086918 3.984715 6 6 0 2.605763 1.167572 5.361144 7 6 0 1.944612 0.365118 6.241644 8 6 0 0.914326 -0.542764 5.730128 9 6 0 0.760986 -0.694212 4.284816 10 1 0 0.133490 -1.491505 3.915965 11 7 0 0.858958 -1.928738 6.507704 12 8 0 1.279486 -1.897229 7.637875 13 8 0 0.371466 -2.849823 5.903946 14 1 0 -0.046556 -0.103180 6.082044 15 1 0 2.115540 0.403543 7.309491 16 1 0 3.350060 1.872251 5.708817 17 1 0 2.882265 1.737975 3.315366 18 1 0 1.840220 0.691662 1.481877 19 8 0 -0.880367 -0.774990 2.090984 20 1 0 -0.965466 -0.492238 -0.437749 21 1 0 0.003185 0.990803 -0.301490 22 1 0 0.809752 -0.567313 -0.533490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503473 0.000000 3 N 2.452152 1.410204 0.000000 4 C 3.770683 2.470022 1.384825 0.000000 5 C 4.822897 3.709232 2.418274 1.412527 0.000000 6 C 6.153217 4.926371 3.730820 2.486025 1.406598 7 C 6.615595 5.223328 4.258307 2.875794 2.400269 8 C 5.881226 4.398962 3.754642 2.465047 2.774753 9 C 4.455720 2.978767 2.431858 1.384761 2.390878 10 H 4.219466 2.766698 2.713353 2.156275 3.386216 11 N 6.878137 5.404051 4.937404 3.778464 4.197157 12 O 8.014651 6.537647 5.957316 4.703138 4.832074 13 O 6.586200 5.171345 4.965608 4.053133 4.796588 14 H 6.136396 4.650196 4.219520 3.034187 3.383938 15 H 7.687333 6.279518 5.340213 3.957164 3.400888 16 H 6.963126 5.837588 4.571120 3.447404 2.152905 17 H 4.813507 3.984596 2.625560 2.152524 1.086150 18 H 2.544985 2.076722 1.010279 2.056888 2.580275 19 O 2.408765 1.208333 2.275212 2.804529 4.164495 20 H 1.086569 2.119418 3.360226 4.575520 5.735437 21 H 1.093270 2.148236 2.757784 4.055812 4.876783 22 H 1.092844 2.148134 2.721354 4.072308 5.045203 6 7 8 9 10 6 C 0.000000 7 C 1.362473 0.000000 8 C 2.433590 1.465397 0.000000 9 C 2.833359 2.520382 1.461293 0.000000 10 H 3.907860 3.483676 2.191119 1.079574 0.000000 11 N 3.735380 2.551706 1.590161 2.544579 2.726644 12 O 4.041722 2.740450 2.367998 3.599874 3.915422 13 O 4.628842 3.595090 2.376432 2.723961 2.419448 14 H 3.028086 2.051713 1.113720 2.057054 2.579101 15 H 2.149445 1.082123 2.198363 3.491209 4.362998 16 H 1.082324 2.128529 3.430095 3.913797 4.987534 17 H 2.141733 3.365566 3.860781 3.369746 4.283226 18 H 3.982620 4.772097 4.519815 3.307848 3.688351 19 O 5.159516 5.148624 4.064262 2.741071 2.207228 20 H 7.009695 7.336069 6.448169 5.032302 4.600116 21 H 6.234588 6.853702 6.289867 4.944466 4.895484 22 H 6.401734 6.932516 6.264539 4.820224 4.594465 11 12 13 14 15 11 N 0.000000 12 O 1.206285 0.000000 13 O 1.204396 2.176797 0.000000 14 H 2.081779 2.719855 2.783973 0.000000 15 H 2.767922 2.469893 3.949904 2.537332 0.000000 16 H 4.614252 4.713546 5.586419 3.946976 2.498659 17 H 5.265888 5.870919 5.835473 4.429712 4.280375 18 H 5.752243 6.701722 5.852695 5.035199 5.841224 19 O 4.885059 6.057424 4.517820 4.132206 6.131657 20 H 7.323344 8.498795 6.896571 6.595716 8.385390 21 H 7.457961 8.544190 7.307084 6.476788 7.920477 22 H 7.171771 8.292197 6.844160 6.686850 8.009993 16 17 18 19 20 16 H 0.000000 17 H 2.442431 0.000000 18 H 4.641167 2.354211 0.000000 19 O 6.163855 4.687377 3.150186 0.000000 20 H 7.873681 5.819344 3.599787 2.545915 0.000000 21 H 6.935583 4.682843 2.577709 3.102035 1.776588 22 H 7.167359 4.941999 2.590094 3.128497 1.779382 21 22 21 H 0.000000 22 H 1.769774 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305587 -0.482003 -0.160925 2 6 0 -2.826047 -0.545739 0.098557 3 7 0 -2.101092 0.573036 -0.361286 4 6 0 -0.748996 0.770233 -0.136140 5 6 0 -0.218912 2.079123 -0.168539 6 6 0 1.138998 2.377391 0.045088 7 6 0 2.024969 1.378618 0.316826 8 6 0 1.526065 0.005026 0.425120 9 6 0 0.139991 -0.273984 0.055897 10 1 0 -0.168835 -1.304196 -0.037756 11 7 0 2.546642 -1.077892 -0.135526 12 8 0 3.704814 -0.740726 -0.126535 13 8 0 2.063866 -2.128429 -0.472971 14 1 0 1.593385 -0.232941 1.511035 15 1 0 3.074942 1.563162 0.502543 16 1 0 1.468418 3.406871 -0.010402 17 1 0 -0.891018 2.902935 -0.390639 18 1 0 -2.633580 1.354121 -0.717692 19 8 0 -2.259254 -1.456871 0.654123 20 1 0 -4.762180 -1.402889 0.191385 21 1 0 -4.753205 0.365109 0.365649 22 1 0 -4.505079 -0.361970 -1.228681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4727806 0.4812331 0.3745579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3045217663 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000048 0.000000 -0.000008 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(RB3LYP) = -645.242087938 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0037 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 -0.000000419 -0.000013949 -0.000004828 2 6 0.000063276 0.000029557 -0.000003808 3 7 -0.000026610 -0.000024479 -0.000028608 4 6 -0.000007710 -0.000003679 0.000031307 5 6 0.000019500 0.000028000 0.000042022 6 6 -0.000003654 0.000000226 -0.000053552 7 6 -0.000027027 -0.000013717 0.000018515 8 6 0.000049426 -0.000030617 0.000005315 9 6 -0.000010828 -0.000010768 -0.000022535 10 1 0.000004992 -0.000004348 0.000013298 11 7 -0.000014257 0.000034338 -0.000059597 12 8 0.000017206 -0.000000464 0.000044013 13 8 -0.000007450 -0.000001460 -0.000005874 14 1 -0.000017347 0.000008247 0.000001275 15 1 0.000003793 0.000005020 -0.000003752 16 1 -0.000003606 -0.000001970 0.000010126 17 1 -0.000001797 -0.000006878 -0.000003552 18 1 -0.000000920 0.000002062 -0.000000209 19 8 -0.000034119 -0.000006358 0.000016198 20 1 0.000001424 0.000002092 0.000001654 21 1 -0.000005153 0.000001718 0.000001349 22 1 0.000001283 0.000007428 0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063276 RMS 0.000021023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047426 RMS 0.000010324 Search for a local minimum. Step number 25 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.29D-08 DEPred=-3.73D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.10D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 1 ITU= -1 0 1 1 0 Eigenvalues --- 0.00017 0.00127 0.00231 0.00521 0.01209 Eigenvalues --- 0.01344 0.01609 0.01748 0.01973 0.02066 Eigenvalues --- 0.02434 0.02546 0.02850 0.03446 0.03826 Eigenvalues --- 0.04711 0.06929 0.07145 0.07219 0.07460 Eigenvalues --- 0.14587 0.15141 0.15854 0.15957 0.15982 Eigenvalues --- 0.15998 0.16117 0.16250 0.17112 0.19804 Eigenvalues --- 0.21591 0.21948 0.23262 0.23698 0.24338 Eigenvalues --- 0.24664 0.25438 0.27252 0.29778 0.30518 Eigenvalues --- 0.31866 0.32127 0.32180 0.32231 0.32545 Eigenvalues --- 0.33157 0.33290 0.33411 0.34814 0.36149 Eigenvalues --- 0.44515 0.45636 0.47562 0.50110 0.52482 Eigenvalues --- 0.56210 0.67255 0.91911 0.98232 1.16847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.23880245D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.77164 -1.77164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00254080 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 0.00000 -0.00000 0.00000 2.84115 R2 2.05332 -0.00000 0.00002 -0.00000 0.00001 2.05333 R3 2.06598 0.00000 0.00005 0.00000 0.00005 2.06604 R4 2.06518 -0.00000 -0.00005 -0.00000 -0.00006 2.06512 R5 2.66490 -0.00003 0.00008 -0.00005 0.00003 2.66493 R6 2.28342 0.00004 -0.00005 0.00002 -0.00003 2.28339 R7 2.61694 0.00002 -0.00003 0.00002 -0.00001 2.61693 R8 1.90915 0.00000 -0.00000 0.00000 -0.00000 1.90915 R9 2.66929 0.00002 -0.00013 0.00000 -0.00013 2.66916 R10 2.61682 -0.00001 0.00006 -0.00001 0.00005 2.61687 R11 2.65809 -0.00003 0.00015 -0.00003 0.00012 2.65821 R12 2.05253 -0.00000 0.00001 -0.00000 0.00001 2.05253 R13 2.57470 0.00001 -0.00006 0.00002 -0.00004 2.57466 R14 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 R15 2.76920 -0.00002 0.00009 -0.00001 0.00008 2.76928 R16 2.04492 -0.00000 0.00001 -0.00000 0.00001 2.04492 R17 2.76144 -0.00001 -0.00001 -0.00000 -0.00001 2.76144 R18 3.00497 -0.00004 0.00030 -0.00016 0.00014 3.00510 R19 2.10463 0.00002 -0.00010 0.00004 -0.00006 2.10457 R20 2.04010 -0.00000 0.00001 -0.00000 0.00001 2.04011 R21 2.27955 0.00005 -0.00009 0.00003 -0.00006 2.27949 R22 2.27598 0.00001 -0.00000 0.00001 0.00001 2.27599 A1 1.89825 -0.00000 0.00004 -0.00000 0.00003 1.89829 A2 1.93118 -0.00000 -0.00066 -0.00001 -0.00067 1.93051 A3 1.93149 0.00000 0.00063 0.00001 0.00064 1.93213 A4 1.90548 -0.00000 -0.00029 -0.00001 -0.00030 1.90518 A5 1.91047 0.00000 0.00021 0.00002 0.00023 1.91070 A6 1.88678 0.00000 0.00007 -0.00000 0.00007 1.88685 A7 1.99982 0.00001 -0.00006 0.00003 -0.00003 1.99980 A8 2.18086 -0.00001 0.00005 -0.00002 0.00003 2.18089 A9 2.10250 0.00000 0.00000 -0.00001 -0.00000 2.10249 A10 2.16746 -0.00000 0.00005 -0.00006 -0.00001 2.16745 A11 2.04591 -0.00000 0.00007 0.00002 0.00009 2.04600 A12 2.05091 0.00000 0.00005 0.00001 0.00006 2.05097 A13 2.08820 -0.00000 0.00004 0.00003 0.00007 2.08827 A14 2.14358 -0.00001 0.00001 -0.00005 -0.00004 2.14354 A15 2.04993 0.00001 -0.00005 0.00002 -0.00003 2.04991 A16 2.15951 -0.00001 0.00002 -0.00002 0.00000 2.15951 A17 2.06609 -0.00000 0.00009 -0.00001 0.00007 2.06617 A18 2.05737 0.00001 -0.00011 0.00003 -0.00008 2.05729 A19 2.09741 0.00000 -0.00001 0.00001 -0.00000 2.09740 A20 2.08029 0.00001 -0.00011 0.00003 -0.00008 2.08021 A21 2.10549 -0.00001 0.00012 -0.00004 0.00008 2.10557 A22 2.07200 -0.00000 0.00004 -0.00002 0.00002 2.07203 A23 2.14143 -0.00001 0.00006 -0.00002 0.00004 2.14146 A24 2.06862 0.00001 -0.00009 0.00004 -0.00005 2.06856 A25 2.07514 0.00001 -0.00009 0.00002 -0.00008 2.07506 A26 1.97554 0.00001 -0.00027 0.00013 -0.00013 1.97541 A27 1.82529 -0.00000 0.00021 -0.00006 0.00014 1.82544 A28 1.97106 -0.00001 0.00007 -0.00005 0.00002 1.97108 A29 1.83682 -0.00000 0.00020 -0.00009 0.00011 1.83693 A30 1.73094 0.00000 -0.00003 0.00003 -0.00000 1.73094 A31 2.09439 -0.00001 0.00009 -0.00003 0.00006 2.09445 A32 2.12225 0.00002 -0.00018 0.00008 -0.00010 2.12215 A33 2.06628 -0.00001 0.00009 -0.00004 0.00004 2.06633 A34 2.00781 0.00001 -0.00010 0.00005 -0.00006 2.00775 A35 2.02143 -0.00001 0.00008 -0.00005 0.00002 2.02145 A36 2.25331 0.00000 0.00003 0.00001 0.00003 2.25335 D1 3.10067 0.00000 -0.00694 -0.00015 -0.00709 3.09358 D2 -0.04409 -0.00000 -0.00752 -0.00019 -0.00771 -0.05180 D3 -1.08958 -0.00000 -0.00768 -0.00017 -0.00785 -1.09743 D4 2.04883 -0.00001 -0.00826 -0.00021 -0.00847 2.04036 D5 1.00142 -0.00000 -0.00761 -0.00018 -0.00778 0.99364 D6 -2.14335 -0.00001 -0.00819 -0.00022 -0.00840 -2.15175 D7 3.05026 -0.00000 -0.00066 -0.00005 -0.00071 3.04954 D8 0.12206 0.00000 -0.00163 0.00009 -0.00154 0.12053 D9 -0.08832 0.00000 -0.00011 -0.00002 -0.00012 -0.08844 D10 -3.01651 0.00001 -0.00107 0.00013 -0.00095 -3.01745 D11 -2.72556 0.00001 -0.00028 0.00038 0.00010 -2.72546 D12 0.47583 0.00001 -0.00029 0.00038 0.00009 0.47592 D13 0.20207 0.00000 0.00069 0.00023 0.00093 0.20300 D14 -2.87972 0.00000 0.00069 0.00023 0.00092 -2.87880 D15 -3.13936 -0.00000 -0.00017 -0.00001 -0.00019 -3.13954 D16 -0.02036 -0.00000 -0.00011 -0.00002 -0.00013 -0.02050 D17 -0.05440 -0.00000 -0.00017 -0.00001 -0.00018 -0.05458 D18 3.06460 -0.00000 -0.00010 -0.00002 -0.00013 3.06447 D19 -3.03141 0.00000 0.00015 0.00011 0.00025 -3.03115 D20 0.08488 0.00000 0.00026 0.00007 0.00032 0.08521 D21 0.16875 0.00000 0.00014 0.00010 0.00024 0.16900 D22 -2.99814 0.00000 0.00025 0.00006 0.00032 -2.99783 D23 -0.01371 -0.00000 0.00009 -0.00009 -0.00001 -0.01371 D24 3.12668 0.00000 -0.00002 0.00013 0.00012 3.12680 D25 -3.13281 0.00000 0.00002 -0.00008 -0.00006 -3.13287 D26 0.00758 0.00000 -0.00008 0.00014 0.00006 0.00764 D27 -0.03547 0.00000 0.00003 0.00010 0.00013 -0.03533 D28 -3.12503 0.00000 -0.00005 0.00013 0.00008 -3.12495 D29 3.10735 0.00000 0.00014 -0.00013 0.00001 3.10735 D30 0.01779 -0.00000 0.00006 -0.00011 -0.00005 0.01774 D31 0.14806 -0.00000 -0.00008 -0.00001 -0.00008 0.14798 D32 2.52360 -0.00000 -0.00040 0.00010 -0.00031 2.52329 D33 -1.89383 0.00000 -0.00044 0.00015 -0.00029 -1.89412 D34 -3.04337 -0.00000 0.00001 -0.00003 -0.00002 -3.04339 D35 -0.66783 -0.00000 -0.00032 0.00007 -0.00025 -0.66808 D36 1.19792 0.00000 -0.00035 0.00012 -0.00023 1.19769 D37 -0.21876 0.00000 -0.00002 -0.00010 -0.00011 -0.21888 D38 2.94733 0.00000 -0.00012 -0.00006 -0.00018 2.94714 D39 -2.59613 -0.00001 0.00044 -0.00027 0.00017 -2.59596 D40 0.56996 -0.00001 0.00034 -0.00024 0.00010 0.57006 D41 1.81706 -0.00000 0.00035 -0.00024 0.00011 1.81717 D42 -1.30003 -0.00000 0.00024 -0.00020 0.00004 -1.30000 D43 0.43577 -0.00000 0.00176 -0.00084 0.00092 0.43669 D44 -2.74079 -0.00001 0.00180 -0.00087 0.00093 -2.73986 D45 2.85778 0.00000 0.00139 -0.00072 0.00067 2.85846 D46 -0.31878 0.00000 0.00143 -0.00075 0.00068 -0.31810 D47 -1.48901 -0.00000 0.00163 -0.00083 0.00080 -1.48821 D48 1.61761 -0.00001 0.00167 -0.00085 0.00082 1.61843 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015223 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-6.194266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039414 -0.072854 -0.054185 2 6 0 0.002089 -0.273732 1.435232 3 7 0 1.183953 0.181077 2.055772 4 6 0 1.389603 0.190879 3.425202 5 6 0 2.328176 1.086084 3.984423 6 6 0 2.606357 1.166987 5.360929 7 6 0 1.944659 0.365160 6.241554 8 6 0 0.914030 -0.542465 5.730150 9 6 0 0.760924 -0.694221 4.284849 10 1 0 0.133307 -1.491438 3.916027 11 7 0 0.858326 -1.928299 6.508095 12 8 0 1.277992 -1.896337 7.638541 13 8 0 0.371478 -2.849663 5.904233 14 1 0 -0.046756 -0.102610 6.081892 15 1 0 2.115387 0.403820 7.309428 16 1 0 3.350924 1.871466 5.708431 17 1 0 2.883435 1.736722 3.315031 18 1 0 1.841198 0.689908 1.481506 19 8 0 -0.880521 -0.774584 2.091111 20 1 0 -0.962603 -0.497825 -0.438592 21 1 0 -0.004871 0.991886 -0.300025 22 1 0 0.813278 -0.559990 -0.533622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503474 0.000000 3 N 2.452147 1.410221 0.000000 4 C 3.770647 2.470029 1.384821 0.000000 5 C 4.822755 3.709199 2.418260 1.412459 0.000000 6 C 6.153111 4.926356 3.730861 2.486025 1.406663 7 C 6.615492 5.223265 4.258326 2.875813 2.400304 8 C 5.881166 4.398884 3.754654 2.465106 2.774805 9 C 4.455767 2.978752 2.431849 1.384786 2.390820 10 H 4.219573 2.766654 2.713248 2.156242 3.386111 11 N 6.878381 5.404136 4.937478 3.778545 4.197129 12 O 8.014904 6.537723 5.957500 4.703313 4.832216 13 O 6.586519 5.171445 4.965496 4.053032 4.796295 14 H 6.136153 4.650067 4.219570 3.034347 3.384180 15 H 7.687209 6.279434 5.340233 3.957186 3.400945 16 H 6.962938 5.837534 4.571115 3.447359 2.152915 17 H 4.813442 3.984686 2.625644 2.152511 1.086153 18 H 2.544966 2.076792 1.010278 2.056921 2.580445 19 O 2.408771 1.208318 2.275212 2.804529 4.164428 20 H 1.086576 2.119449 3.360128 4.575597 5.735944 21 H 1.093299 2.147779 2.760524 4.057523 4.879393 22 H 1.092815 2.148570 2.718738 4.070410 5.041548 6 7 8 9 10 6 C 0.000000 7 C 1.362450 0.000000 8 C 2.433623 1.465440 0.000000 9 C 2.833314 2.520359 1.461289 0.000000 10 H 3.907806 3.483681 2.191146 1.079578 0.000000 11 N 3.735291 2.551690 1.590232 2.544653 2.726778 12 O 4.041785 2.740509 2.367994 3.599957 3.915528 13 O 4.628536 3.594965 2.376517 2.723968 2.419600 14 H 3.028313 2.051837 1.113690 2.057113 2.579193 15 H 2.149447 1.082126 2.198370 3.491180 4.363005 16 H 1.082325 2.128558 3.430158 3.913749 4.987474 17 H 2.141745 3.365564 3.860835 3.369731 4.283155 18 H 3.982838 4.772235 4.519885 3.307800 3.688096 19 O 5.159432 5.148480 4.064099 2.741039 2.207272 20 H 7.010244 7.336298 6.448032 5.031900 4.599021 21 H 6.236632 6.854613 6.289803 4.944742 4.895006 22 H 6.398696 6.931013 6.264606 4.820625 4.596665 11 12 13 14 15 11 N 0.000000 12 O 1.206254 0.000000 13 O 1.204401 2.176792 0.000000 14 H 2.081817 2.719480 2.784382 0.000000 15 H 2.767872 2.469872 3.949803 2.537357 0.000000 16 H 4.614188 4.713674 5.586099 3.947237 2.498746 17 H 5.265844 5.871057 5.835137 4.429976 4.280390 18 H 5.752186 6.701862 5.852277 5.035475 5.841378 19 O 4.885120 6.057351 4.518114 4.131955 6.131471 20 H 7.322465 8.498010 6.895095 6.596338 8.385630 21 H 7.458089 8.544496 7.306980 6.475226 7.921180 22 H 7.173568 8.293734 6.847171 6.686843 8.008611 16 17 18 19 20 16 H 0.000000 17 H 2.442348 0.000000 18 H 4.641362 2.354547 0.000000 19 O 6.163742 4.687431 3.150256 0.000000 20 H 7.874385 5.820214 3.599831 2.546120 0.000000 21 H 6.938052 4.686760 2.583218 3.099147 1.776426 22 H 7.163438 4.936857 2.584493 3.131170 1.779508 21 22 21 H 0.000000 22 H 1.769817 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305684 -0.481877 -0.160282 2 6 0 -2.826021 -0.545935 0.098423 3 7 0 -2.101124 0.572834 -0.361581 4 6 0 -0.749055 0.770160 -0.136412 5 6 0 -0.219019 2.078994 -0.168861 6 6 0 1.138902 2.377338 0.045017 7 6 0 2.024826 1.378638 0.317064 8 6 0 1.525972 0.004975 0.425274 9 6 0 0.139987 -0.274025 0.055720 10 1 0 -0.168822 -1.304222 -0.038190 11 7 0 2.546793 -1.077754 -0.135493 12 8 0 3.704963 -0.740721 -0.125482 13 8 0 2.064098 -2.127988 -0.474014 14 1 0 1.593209 -0.233184 1.511121 15 1 0 3.074751 1.563200 0.503047 16 1 0 1.468205 3.406857 -0.010443 17 1 0 -0.891049 2.902823 -0.391144 18 1 0 -2.633557 1.353571 -0.718828 19 8 0 -2.259165 -1.456978 0.654036 20 1 0 -4.761277 -1.405740 0.185490 21 1 0 -4.753549 0.360707 0.373358 22 1 0 -4.506199 -0.353681 -1.226868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4728972 0.4812078 0.3745596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3029108388 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000000 -0.000018 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(RB3LYP) = -645.242088041 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0037 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 -0.000003305 -0.000018649 -0.000007561 2 6 0.000098875 0.000050565 -0.000007599 3 7 -0.000028432 -0.000050131 -0.000041214 4 6 -0.000038335 -0.000033886 0.000040849 5 6 0.000052915 0.000063302 0.000091549 6 6 -0.000011289 0.000004964 -0.000095087 7 6 -0.000042512 -0.000025600 0.000025138 8 6 0.000081980 -0.000032796 0.000003866 9 6 -0.000016544 -0.000009110 -0.000042775 10 1 0.000002507 -0.000003112 0.000020003 11 7 -0.000028975 0.000039691 -0.000099233 12 8 0.000027483 -0.000004540 0.000073406 13 8 -0.000005026 0.000005197 -0.000000295 14 1 -0.000023590 0.000011622 0.000002928 15 1 0.000004623 0.000009002 -0.000006210 16 1 -0.000002561 -0.000007717 0.000016355 17 1 -0.000005592 -0.000011069 -0.000007660 18 1 -0.000008084 0.000012387 -0.000000145 19 8 -0.000051796 -0.000014153 0.000027369 20 1 0.000001885 0.000003962 0.000004006 21 1 -0.000005164 0.000000806 -0.000000586 22 1 0.000000935 0.000009267 0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099233 RMS 0.000035649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078436 RMS 0.000017155 Search for a local minimum. Step number 26 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.03D-07 DEPred=-6.19D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.96D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 -1 0 1 1 0 Eigenvalues --- 0.00011 0.00119 0.00200 0.00466 0.01229 Eigenvalues --- 0.01463 0.01611 0.01727 0.01978 0.02072 Eigenvalues --- 0.02437 0.02518 0.02853 0.03511 0.03819 Eigenvalues --- 0.04690 0.06932 0.07140 0.07217 0.07440 Eigenvalues --- 0.14559 0.15032 0.15858 0.15958 0.15994 Eigenvalues --- 0.15999 0.16116 0.16269 0.17040 0.19779 Eigenvalues --- 0.21681 0.21919 0.23225 0.23730 0.24403 Eigenvalues --- 0.24620 0.25762 0.27386 0.29708 0.30526 Eigenvalues --- 0.31853 0.32029 0.32178 0.32224 0.32305 Eigenvalues --- 0.32972 0.33256 0.33406 0.34817 0.36084 Eigenvalues --- 0.44243 0.44632 0.47576 0.50078 0.52455 Eigenvalues --- 0.55574 0.73419 0.91627 0.98672 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.65468476D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41062 -1.41062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00354924 RMS(Int)= 0.00001704 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 0.00000 0.00000 -0.00000 0.00000 2.84116 R2 2.05333 -0.00000 0.00002 -0.00000 0.00001 2.05335 R3 2.06604 0.00000 0.00008 -0.00000 0.00008 2.06611 R4 2.06512 -0.00001 -0.00008 -0.00001 -0.00008 2.06504 R5 2.66493 -0.00005 0.00005 -0.00006 -0.00001 2.66492 R6 2.28339 0.00006 -0.00004 0.00003 -0.00001 2.28338 R7 2.61693 0.00002 -0.00001 0.00003 0.00001 2.61695 R8 1.90915 0.00000 -0.00000 0.00000 -0.00000 1.90915 R9 2.66916 0.00005 -0.00018 0.00003 -0.00016 2.66900 R10 2.61687 -0.00002 0.00007 -0.00002 0.00005 2.61692 R11 2.65821 -0.00007 0.00017 -0.00005 0.00012 2.65833 R12 2.05253 -0.00000 0.00001 -0.00001 0.00000 2.05253 R13 2.57466 0.00001 -0.00006 0.00003 -0.00003 2.57463 R14 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 R15 2.76928 -0.00003 0.00011 -0.00005 0.00007 2.76935 R16 2.04492 -0.00001 0.00001 -0.00001 0.00000 2.04492 R17 2.76144 -0.00001 -0.00001 0.00001 0.00000 2.76144 R18 3.00510 -0.00005 0.00019 -0.00017 0.00002 3.00513 R19 2.10457 0.00003 -0.00008 0.00005 -0.00003 2.10453 R20 2.04011 -0.00001 0.00001 -0.00001 0.00000 2.04011 R21 2.27949 0.00008 -0.00008 0.00004 -0.00004 2.27945 R22 2.27599 -0.00000 0.00001 0.00001 0.00002 2.27601 A1 1.89829 -0.00000 0.00005 -0.00001 0.00004 1.89833 A2 1.93051 -0.00000 -0.00095 0.00000 -0.00095 1.92956 A3 1.93213 0.00000 0.00090 0.00000 0.00090 1.93303 A4 1.90518 -0.00000 -0.00043 -0.00001 -0.00044 1.90474 A5 1.91070 0.00001 0.00032 0.00002 0.00034 1.91103 A6 1.88685 -0.00000 0.00010 -0.00000 0.00010 1.88694 A7 1.99980 0.00002 -0.00004 0.00004 0.00000 1.99980 A8 2.18089 -0.00002 0.00004 -0.00003 0.00001 2.18090 A9 2.10249 0.00000 -0.00001 -0.00001 -0.00001 2.10248 A10 2.16745 -0.00000 -0.00001 -0.00006 -0.00007 2.16738 A11 2.04600 -0.00000 0.00013 0.00000 0.00013 2.04613 A12 2.05097 0.00000 0.00009 0.00001 0.00009 2.05106 A13 2.08827 -0.00000 0.00010 0.00001 0.00011 2.08838 A14 2.14354 -0.00001 -0.00006 -0.00004 -0.00010 2.14344 A15 2.04991 0.00001 -0.00004 0.00003 -0.00001 2.04990 A16 2.15951 -0.00001 0.00001 -0.00002 -0.00001 2.15950 A17 2.06617 -0.00001 0.00010 -0.00003 0.00008 2.06624 A18 2.05729 0.00002 -0.00011 0.00005 -0.00006 2.05723 A19 2.09740 0.00000 -0.00000 0.00001 0.00001 2.09742 A20 2.08021 0.00002 -0.00011 0.00004 -0.00007 2.08014 A21 2.10557 -0.00002 0.00011 -0.00006 0.00006 2.10563 A22 2.07203 -0.00000 0.00003 -0.00002 0.00001 2.07204 A23 2.14146 -0.00001 0.00005 -0.00003 0.00002 2.14148 A24 2.06856 0.00001 -0.00008 0.00005 -0.00003 2.06854 A25 2.07506 0.00002 -0.00011 0.00003 -0.00008 2.07499 A26 1.97541 0.00001 -0.00019 0.00012 -0.00007 1.97534 A27 1.82544 -0.00001 0.00020 -0.00008 0.00012 1.82556 A28 1.97108 -0.00002 0.00003 -0.00003 -0.00000 1.97107 A29 1.83693 -0.00000 0.00016 -0.00009 0.00007 1.83700 A30 1.73094 0.00000 -0.00000 0.00002 0.00001 1.73095 A31 2.09445 -0.00002 0.00008 -0.00004 0.00004 2.09449 A32 2.12215 0.00003 -0.00014 0.00009 -0.00005 2.12209 A33 2.06633 -0.00001 0.00006 -0.00005 0.00001 2.06634 A34 2.00775 0.00001 -0.00008 0.00005 -0.00003 2.00772 A35 2.02145 -0.00001 0.00003 -0.00002 0.00002 2.02147 A36 2.25335 -0.00000 0.00005 -0.00004 0.00001 2.25336 D1 3.09358 0.00000 -0.01000 -0.00011 -0.01012 3.08347 D2 -0.05180 -0.00000 -0.01088 -0.00011 -0.01099 -0.06279 D3 -1.09743 -0.00000 -0.01107 -0.00013 -0.01121 -1.10864 D4 2.04036 -0.00001 -0.01195 -0.00013 -0.01208 2.02829 D5 0.99364 -0.00000 -0.01098 -0.00013 -0.01112 0.98252 D6 -2.15175 -0.00001 -0.01186 -0.00013 -0.01199 -2.16374 D7 3.04954 -0.00000 -0.00101 -0.00004 -0.00105 3.04850 D8 0.12053 0.00001 -0.00217 0.00023 -0.00193 0.11860 D9 -0.08844 -0.00000 -0.00017 -0.00004 -0.00022 -0.08866 D10 -3.01745 0.00001 -0.00133 0.00023 -0.00111 -3.01856 D11 -2.72546 0.00001 0.00014 0.00034 0.00048 -2.72498 D12 0.47592 0.00001 0.00013 0.00034 0.00047 0.47639 D13 0.20300 -0.00000 0.00131 0.00007 0.00137 0.20437 D14 -2.87880 -0.00000 0.00130 0.00006 0.00136 -2.87744 D15 -3.13954 -0.00000 -0.00026 0.00000 -0.00026 -3.13981 D16 -0.02050 -0.00000 -0.00019 -0.00002 -0.00021 -0.02070 D17 -0.05458 -0.00000 -0.00026 0.00000 -0.00025 -0.05483 D18 3.06447 -0.00000 -0.00018 -0.00002 -0.00020 3.06427 D19 -3.03115 -0.00000 0.00036 -0.00002 0.00034 -3.03082 D20 0.08521 -0.00000 0.00046 0.00005 0.00051 0.08572 D21 0.16900 -0.00000 0.00034 -0.00002 0.00032 0.16932 D22 -2.99783 -0.00000 0.00045 0.00005 0.00050 -2.99733 D23 -0.01371 -0.00000 -0.00001 0.00005 0.00004 -0.01367 D24 3.12680 -0.00000 0.00016 -0.00008 0.00008 3.12688 D25 -3.13287 0.00000 -0.00009 0.00008 -0.00001 -3.13288 D26 0.00764 0.00000 0.00008 -0.00006 0.00002 0.00766 D27 -0.03533 0.00000 0.00019 -0.00009 0.00010 -0.03523 D28 -3.12495 0.00000 0.00011 -0.00010 0.00001 -3.12494 D29 3.10735 0.00000 0.00001 0.00005 0.00007 3.10742 D30 0.01774 0.00000 -0.00007 0.00004 -0.00002 0.01771 D31 0.14798 -0.00000 -0.00012 0.00007 -0.00004 0.14794 D32 2.52329 -0.00000 -0.00043 0.00021 -0.00022 2.52307 D33 -1.89412 0.00000 -0.00041 0.00023 -0.00017 -1.89429 D34 -3.04339 -0.00000 -0.00003 0.00008 0.00005 -3.04335 D35 -0.66808 -0.00000 -0.00035 0.00021 -0.00014 -0.66821 D36 1.19769 0.00000 -0.00032 0.00024 -0.00008 1.19761 D37 -0.21888 0.00000 -0.00016 -0.00002 -0.00018 -0.21906 D38 2.94714 0.00000 -0.00026 -0.00009 -0.00035 2.94680 D39 -2.59596 -0.00001 0.00024 -0.00021 0.00003 -2.59593 D40 0.57006 -0.00001 0.00014 -0.00028 -0.00014 0.56992 D41 1.81717 0.00000 0.00015 -0.00017 -0.00002 1.81715 D42 -1.30000 -0.00000 0.00006 -0.00024 -0.00019 -1.30018 D43 0.43669 -0.00001 0.00130 -0.00111 0.00019 0.43688 D44 -2.73986 -0.00001 0.00131 -0.00114 0.00018 -2.73968 D45 2.85846 0.00001 0.00095 -0.00096 -0.00001 2.85844 D46 -0.31810 0.00000 0.00097 -0.00099 -0.00003 -0.31812 D47 -1.48821 -0.00000 0.00113 -0.00107 0.00007 -1.48814 D48 1.61843 -0.00001 0.00115 -0.00109 0.00006 1.61848 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021418 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-8.274665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039788 -0.072245 -0.054017 2 6 0 0.002206 -0.273829 1.435292 3 7 0 1.184546 0.180078 2.055569 4 6 0 1.390202 0.190213 3.425004 5 6 0 2.329146 1.085012 3.984043 6 6 0 2.607049 1.166303 5.360648 7 6 0 1.944681 0.365227 6.241431 8 6 0 0.913705 -0.542125 5.730137 9 6 0 0.760987 -0.694358 4.284845 10 1 0 0.133352 -1.491602 3.916105 11 7 0 0.857357 -1.927676 6.508569 12 8 0 1.276705 -1.895403 7.639102 13 8 0 0.370392 -2.849128 5.904910 14 1 0 -0.046996 -0.101820 6.081488 15 1 0 2.115157 0.404211 7.309334 16 1 0 3.351930 1.870531 5.707985 17 1 0 2.884975 1.735095 3.314582 18 1 0 1.842695 0.687355 1.480967 19 8 0 -0.880747 -0.773744 2.091413 20 1 0 -0.958527 -0.505673 -0.439663 21 1 0 -0.016205 0.993261 -0.298007 22 1 0 0.818130 -0.549712 -0.533756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503476 0.000000 3 N 2.452145 1.410215 0.000000 4 C 3.770589 2.469985 1.384828 0.000000 5 C 4.822554 3.709075 2.418270 1.412376 0.000000 6 C 6.152914 4.926217 3.730911 2.485998 1.406726 7 C 6.615298 5.223081 4.258347 2.875820 2.400354 8 C 5.881019 4.398695 3.754648 2.465159 2.774868 9 C 4.455782 2.978683 2.431813 1.384812 2.390766 10 H 4.219766 2.766696 2.713138 2.156236 3.386010 11 N 6.878592 5.404131 4.937498 3.778591 4.197104 12 O 8.015057 6.537669 5.957512 4.703328 4.832180 13 O 6.586968 5.171578 4.965517 4.053090 4.796238 14 H 6.135581 4.649640 4.219501 3.034425 3.384361 15 H 7.686985 6.279226 5.340255 3.957193 3.401006 16 H 6.962672 5.837366 4.571141 3.447296 2.152929 17 H 4.813333 3.984704 2.625767 2.152487 1.086155 18 H 2.544978 2.076864 1.010276 2.056983 2.580728 19 O 2.408773 1.208311 2.275192 2.804441 4.164186 20 H 1.086584 2.119484 3.359940 4.575634 5.736571 21 H 1.093339 2.147133 2.764487 4.060009 4.883139 22 H 1.092771 2.149185 2.715044 4.067744 5.036468 6 7 8 9 10 6 C 0.000000 7 C 1.362436 0.000000 8 C 2.433652 1.465476 0.000000 9 C 2.833258 2.520333 1.461289 0.000000 10 H 3.907728 3.483657 2.191157 1.079580 0.000000 11 N 3.735217 2.551674 1.590246 2.544662 2.726758 12 O 4.041684 2.740461 2.367969 3.599932 3.915484 13 O 4.628448 3.594956 2.376551 2.724006 2.419589 14 H 3.028481 2.051949 1.113671 2.057150 2.579322 15 H 2.149446 1.082128 2.198386 3.491155 4.362988 16 H 1.082325 2.128580 3.430210 3.913690 4.987385 17 H 2.141764 3.365581 3.860899 3.369715 4.283087 18 H 3.983159 4.772440 4.519966 3.307712 3.687765 19 O 5.159109 5.148102 4.063745 2.740938 2.207537 20 H 7.010880 7.336490 6.447714 5.031233 4.597496 21 H 6.239534 6.855928 6.289727 4.945161 4.894451 22 H 6.394446 6.928881 6.264627 4.821111 4.599712 11 12 13 14 15 11 N 0.000000 12 O 1.206233 0.000000 13 O 1.204414 2.176789 0.000000 14 H 2.081827 2.719427 2.784438 0.000000 15 H 2.767848 2.469813 3.949788 2.537435 0.000000 16 H 4.614130 4.713601 5.586011 3.947451 2.498804 17 H 5.265802 5.870990 5.835069 4.430178 4.280411 18 H 5.752049 6.701762 5.851980 5.035726 5.841599 19 O 4.885062 6.057191 4.518332 4.131262 6.131046 20 H 7.321028 8.496708 6.892852 6.596923 8.385844 21 H 7.458181 8.544805 7.306818 6.472875 7.922204 22 H 7.175979 8.295588 6.851584 6.686592 8.006642 16 17 18 19 20 16 H 0.000000 17 H 2.442287 0.000000 18 H 4.641700 2.355048 0.000000 19 O 6.163387 4.687332 3.150333 0.000000 20 H 7.875275 5.821332 3.599858 2.546420 0.000000 21 H 6.941605 4.692330 2.591107 3.095007 1.776187 22 H 7.158007 4.929696 2.576661 3.134947 1.779692 21 22 21 H 0.000000 22 H 1.769875 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305759 -0.481780 -0.159490 2 6 0 -2.825924 -0.546159 0.098161 3 7 0 -2.101139 0.572533 -0.362185 4 6 0 -0.749116 0.770067 -0.136876 5 6 0 -0.219191 2.078863 -0.169125 6 6 0 1.138701 2.377291 0.045234 7 6 0 2.024598 1.378653 0.317517 8 6 0 1.525833 0.004890 0.425367 9 6 0 0.139997 -0.274094 0.055243 10 1 0 -0.168675 -1.304280 -0.039266 11 7 0 2.546940 -1.077570 -0.135439 12 8 0 3.705049 -0.740419 -0.124915 13 8 0 2.064461 -2.127751 -0.474476 14 1 0 1.592776 -0.233573 1.511147 15 1 0 3.074451 1.563262 0.503873 16 1 0 1.467883 3.406860 -0.010042 17 1 0 -0.891150 2.902708 -0.391570 18 1 0 -2.633505 1.352799 -0.720557 19 8 0 -2.258959 -1.456991 0.653995 20 1 0 -4.759868 -1.409786 0.177042 21 1 0 -4.754045 0.354289 0.384034 22 1 0 -4.507713 -0.342120 -1.224317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4730220 0.4811951 0.3745686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3056718693 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000000 -0.000029 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242088183 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0037 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 -0.000005116 -0.000022560 -0.000008633 2 6 0.000122598 0.000068086 -0.000010160 3 7 -0.000019321 -0.000078489 -0.000048998 4 6 -0.000074294 -0.000064281 0.000044967 5 6 0.000083100 0.000099035 0.000138737 6 6 -0.000014697 -0.000000323 -0.000124307 7 6 -0.000047609 -0.000027238 0.000022972 8 6 0.000105535 -0.000032492 0.000000598 9 6 -0.000018518 -0.000007132 -0.000061563 10 1 -0.000003069 -0.000000126 0.000024814 11 7 -0.000043498 0.000034439 -0.000128069 12 8 0.000034980 -0.000009158 0.000096822 13 8 0.000000455 0.000016228 0.000004506 14 1 -0.000026532 0.000014311 0.000003743 15 1 0.000002417 0.000013971 -0.000007856 16 1 -0.000003176 -0.000011012 0.000021671 17 1 -0.000009695 -0.000014024 -0.000011794 18 1 -0.000016660 0.000024912 -0.000000064 19 8 -0.000063824 -0.000020090 0.000035699 20 1 0.000001625 0.000005302 0.000005734 21 1 -0.000005159 0.000000070 -0.000002901 22 1 0.000000460 0.000010571 0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138737 RMS 0.000048099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102863 RMS 0.000023302 Search for a local minimum. Step number 27 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.42D-07 DEPred=-8.27D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 2.78D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 -1 0 1 1 0 Eigenvalues --- 0.00007 0.00112 0.00190 0.00447 0.01222 Eigenvalues --- 0.01525 0.01638 0.01749 0.01973 0.02115 Eigenvalues --- 0.02440 0.02499 0.02856 0.03616 0.03811 Eigenvalues --- 0.04699 0.06933 0.07139 0.07216 0.07417 Eigenvalues --- 0.14540 0.14885 0.15854 0.15957 0.15998 Eigenvalues --- 0.15998 0.16118 0.16270 0.16833 0.19735 Eigenvalues --- 0.21715 0.21879 0.23178 0.23669 0.24368 Eigenvalues --- 0.24582 0.25823 0.27580 0.29629 0.30517 Eigenvalues --- 0.31544 0.31972 0.32177 0.32207 0.32236 Eigenvalues --- 0.32910 0.33250 0.33406 0.34816 0.36002 Eigenvalues --- 0.42778 0.44558 0.47635 0.50099 0.52445 Eigenvalues --- 0.54935 0.76542 0.91272 0.98912 1.23822 Eigenvalue 1 is 7.09D-05 Eigenvector: D4 D6 D3 D5 D2 1 -0.43366 -0.42995 -0.40431 -0.40061 -0.39452 D1 D8 D10 D7 A2 1 -0.36517 -0.06453 -0.03662 -0.03503 -0.03303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.14902426D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40389 -2.00000 0.59611 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00523619 RMS(Int)= 0.00003684 Iteration 2 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84116 0.00000 0.00000 0.00000 0.00000 2.84116 R2 2.05335 -0.00001 0.00001 0.00001 0.00002 2.05336 R3 2.06611 0.00000 0.00007 0.00004 0.00011 2.06622 R4 2.06504 -0.00001 -0.00008 -0.00005 -0.00013 2.06491 R5 2.66492 -0.00006 -0.00004 -0.00006 -0.00010 2.66482 R6 2.28338 0.00007 0.00000 0.00003 0.00003 2.28340 R7 2.61695 0.00002 0.00002 0.00004 0.00007 2.61701 R8 1.90915 0.00000 -0.00000 0.00000 -0.00000 1.90915 R9 2.66900 0.00009 -0.00014 -0.00001 -0.00015 2.66885 R10 2.61692 -0.00004 0.00004 -0.00002 0.00002 2.61694 R11 2.65833 -0.00010 0.00010 -0.00002 0.00008 2.65841 R12 2.05253 -0.00001 0.00000 -0.00000 -0.00000 2.05253 R13 2.57463 0.00001 -0.00001 0.00001 -0.00000 2.57463 R14 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 R15 2.76935 -0.00003 0.00005 0.00001 0.00005 2.76940 R16 2.04492 -0.00001 -0.00000 -0.00000 -0.00000 2.04492 R17 2.76144 -0.00001 0.00001 -0.00001 -0.00000 2.76143 R18 3.00513 -0.00005 -0.00005 -0.00006 -0.00010 3.00503 R19 2.10453 0.00003 -0.00001 0.00002 0.00000 2.10454 R20 2.04011 -0.00001 0.00000 -0.00000 -0.00000 2.04011 R21 2.27945 0.00010 -0.00002 0.00002 0.00000 2.27945 R22 2.27601 -0.00002 0.00003 0.00000 0.00003 2.27604 A1 1.89833 -0.00001 0.00003 0.00001 0.00004 1.89837 A2 1.92956 0.00000 -0.00093 -0.00046 -0.00139 1.92817 A3 1.93303 0.00000 0.00089 0.00046 0.00134 1.93437 A4 1.90474 -0.00000 -0.00044 -0.00024 -0.00068 1.90406 A5 1.91103 0.00001 0.00034 0.00019 0.00053 1.91157 A6 1.88694 -0.00000 0.00009 0.00005 0.00014 1.88708 A7 1.99980 0.00002 0.00002 0.00005 0.00007 1.99987 A8 2.18090 -0.00002 -0.00001 -0.00005 -0.00005 2.18085 A9 2.10248 -0.00000 -0.00002 -0.00001 -0.00003 2.10245 A10 2.16738 -0.00001 -0.00009 -0.00011 -0.00020 2.16718 A11 2.04613 -0.00000 0.00013 0.00003 0.00016 2.04629 A12 2.05106 0.00001 0.00010 0.00003 0.00013 2.05119 A13 2.08838 -0.00000 0.00011 0.00005 0.00016 2.08853 A14 2.14344 -0.00001 -0.00011 -0.00008 -0.00019 2.14324 A15 2.04990 0.00001 0.00001 0.00003 0.00004 2.04994 A16 2.15950 -0.00001 -0.00002 -0.00002 -0.00005 2.15945 A17 2.06624 -0.00001 0.00006 -0.00001 0.00006 2.06630 A18 2.05723 0.00003 -0.00004 0.00003 -0.00001 2.05722 A19 2.09742 0.00000 0.00002 0.00001 0.00002 2.09744 A20 2.08014 0.00002 -0.00005 0.00003 -0.00002 2.08012 A21 2.10563 -0.00003 0.00003 -0.00004 -0.00000 2.10562 A22 2.07204 0.00000 0.00001 -0.00001 0.00000 2.07204 A23 2.14148 -0.00001 0.00001 -0.00003 -0.00002 2.14146 A24 2.06854 0.00001 -0.00001 0.00003 0.00002 2.06856 A25 2.07499 0.00003 -0.00006 0.00000 -0.00006 2.07492 A26 1.97534 0.00002 -0.00002 0.00005 0.00003 1.97537 A27 1.82556 -0.00001 0.00009 0.00003 0.00011 1.82567 A28 1.97107 -0.00003 -0.00002 -0.00006 -0.00007 1.97100 A29 1.83700 -0.00001 0.00003 -0.00001 0.00002 1.83702 A30 1.73095 0.00000 0.00002 -0.00001 0.00001 1.73096 A31 2.09449 -0.00003 0.00003 -0.00003 -0.00000 2.09448 A32 2.12209 0.00004 -0.00001 0.00007 0.00005 2.12215 A33 2.06634 -0.00001 -0.00001 -0.00004 -0.00004 2.06630 A34 2.00772 0.00002 -0.00000 0.00002 0.00002 2.00774 A35 2.02147 -0.00002 0.00001 -0.00004 -0.00003 2.02144 A36 2.25336 -0.00000 -0.00001 0.00002 0.00001 2.25337 D1 3.08347 0.00000 -0.00998 -0.00521 -0.01518 3.06829 D2 -0.06279 -0.00000 -0.01083 -0.00561 -0.01643 -0.07922 D3 -1.10864 -0.00000 -0.01105 -0.00578 -0.01683 -1.12547 D4 2.02829 -0.00001 -0.01191 -0.00618 -0.01808 2.01020 D5 0.98252 -0.00000 -0.01096 -0.00573 -0.01669 0.96583 D6 -2.16374 -0.00001 -0.01182 -0.00613 -0.01794 -2.18168 D7 3.04850 -0.00001 -0.00104 -0.00069 -0.00173 3.04677 D8 0.11860 0.00001 -0.00180 -0.00043 -0.00223 0.11637 D9 -0.08866 -0.00000 -0.00023 -0.00031 -0.00054 -0.08920 D10 -3.01856 0.00002 -0.00099 -0.00005 -0.00104 -3.01960 D11 -2.72498 0.00001 0.00061 0.00068 0.00130 -2.72369 D12 0.47639 0.00001 0.00060 0.00066 0.00126 0.47765 D13 0.20437 -0.00001 0.00137 0.00042 0.00180 0.20617 D14 -2.87744 -0.00001 0.00136 0.00040 0.00176 -2.87568 D15 -3.13981 0.00000 -0.00025 -0.00006 -0.00031 -3.14012 D16 -0.02070 -0.00000 -0.00021 -0.00006 -0.00027 -0.02098 D17 -0.05483 0.00000 -0.00025 -0.00004 -0.00029 -0.05512 D18 3.06427 -0.00000 -0.00020 -0.00004 -0.00025 3.06403 D19 -3.03082 -0.00001 0.00032 0.00016 0.00048 -3.03034 D20 0.08572 -0.00001 0.00052 0.00018 0.00070 0.08642 D21 0.16932 -0.00001 0.00031 0.00013 0.00044 0.16976 D22 -2.99733 -0.00001 0.00051 0.00015 0.00066 -2.99667 D23 -0.01367 -0.00000 0.00006 -0.00011 -0.00004 -0.01372 D24 3.12688 -0.00000 0.00004 0.00014 0.00018 3.12706 D25 -3.13288 0.00000 0.00002 -0.00010 -0.00008 -3.13297 D26 0.00766 0.00000 -0.00000 0.00014 0.00014 0.00780 D27 -0.03523 0.00000 0.00006 0.00015 0.00021 -0.03503 D28 -3.12494 0.00000 -0.00003 0.00016 0.00013 -3.12481 D29 3.10742 0.00000 0.00009 -0.00010 -0.00002 3.10740 D30 0.01771 0.00000 -0.00001 -0.00009 -0.00009 0.01762 D31 0.14794 -0.00000 -0.00001 -0.00005 -0.00006 0.14788 D32 2.52307 -0.00000 -0.00013 -0.00008 -0.00021 2.52286 D33 -1.89429 0.00000 -0.00007 -0.00006 -0.00013 -1.89443 D34 -3.04335 -0.00000 0.00008 -0.00007 0.00001 -3.04333 D35 -0.66821 -0.00000 -0.00004 -0.00010 -0.00014 -0.66836 D36 1.19761 -0.00000 0.00002 -0.00008 -0.00006 1.19755 D37 -0.21906 0.00000 -0.00018 -0.00009 -0.00028 -0.21933 D38 2.94680 0.00000 -0.00038 -0.00011 -0.00049 2.94630 D39 -2.59593 -0.00001 -0.00006 -0.00010 -0.00016 -2.59610 D40 0.56992 -0.00001 -0.00026 -0.00012 -0.00038 0.56954 D41 1.81715 0.00000 -0.00009 -0.00006 -0.00015 1.81700 D42 -1.30018 0.00000 -0.00029 -0.00008 -0.00037 -1.30055 D43 0.43688 -0.00001 -0.00028 -0.00038 -0.00066 0.43623 D44 -2.73968 -0.00001 -0.00031 -0.00039 -0.00070 -2.74038 D45 2.85844 0.00001 -0.00042 -0.00038 -0.00080 2.85764 D46 -0.31812 0.00001 -0.00044 -0.00040 -0.00084 -0.31896 D47 -1.48814 -0.00000 -0.00038 -0.00042 -0.00080 -1.48894 D48 1.61848 -0.00001 -0.00041 -0.00043 -0.00084 1.61764 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.031661 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-1.220038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040361 -0.071323 -0.053703 2 6 0 0.002485 -0.273875 1.435453 3 7 0 1.185689 0.178311 2.055226 4 6 0 1.391256 0.189055 3.424705 5 6 0 2.330587 1.083469 3.983507 6 6 0 2.607988 1.165378 5.360218 7 6 0 1.944647 0.365365 6.241233 8 6 0 0.913334 -0.541712 5.730048 9 6 0 0.761291 -0.694779 4.284775 10 1 0 0.133716 -1.492167 3.916249 11 7 0 0.855858 -1.926752 6.509194 12 8 0 1.275424 -1.894285 7.639642 13 8 0 0.367897 -2.848059 5.906086 14 1 0 -0.047323 -0.100705 6.080643 15 1 0 2.114654 0.404982 7.309186 16 1 0 3.353128 1.869389 5.707442 17 1 0 2.887148 1.732774 3.313902 18 1 0 1.845024 0.683533 1.480171 19 8 0 -0.881091 -0.772129 2.092025 20 1 0 -0.952455 -0.517105 -0.441062 21 1 0 -0.032959 0.995084 -0.295034 22 1 0 0.825013 -0.534479 -0.533923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503479 0.000000 3 N 2.452162 1.410164 0.000000 4 C 3.770497 2.469841 1.384863 0.000000 5 C 4.822240 3.708776 2.418340 1.412295 0.000000 6 C 6.152538 4.925838 3.730980 2.485932 1.406768 7 C 6.614921 5.222657 4.258364 2.875788 2.400407 8 C 5.880695 4.398287 3.754588 2.465165 2.774928 9 C 4.455753 2.978520 2.431726 1.384825 2.390736 10 H 4.220145 2.766913 2.713034 2.156277 3.385951 11 N 6.878768 5.403989 4.937400 3.778540 4.197065 12 O 8.015113 6.537435 5.957299 4.703128 4.831947 13 O 6.587566 5.171702 4.965564 4.053218 4.796391 14 H 6.134421 4.648684 4.219260 3.034383 3.384480 15 H 7.686553 6.278762 5.340267 3.957161 3.401046 16 H 6.962250 5.836976 4.571239 3.447224 2.152955 17 H 4.813090 3.984532 2.625944 2.152450 1.086154 18 H 2.545045 2.076916 1.010276 2.057091 2.581164 19 O 2.408756 1.208325 2.275142 2.804188 4.163631 20 H 1.086594 2.119524 3.359572 4.575566 5.737335 21 H 1.093398 2.146182 2.770549 4.063807 4.888770 22 H 1.092701 2.150094 2.709584 4.063848 5.029083 6 7 8 9 10 6 C 0.000000 7 C 1.362435 0.000000 8 C 2.433677 1.465505 0.000000 9 C 2.833205 2.520310 1.461287 0.000000 10 H 3.907636 3.483597 2.191126 1.079578 0.000000 11 N 3.735154 2.551679 1.590191 2.544552 2.726485 12 O 4.041415 2.740333 2.367934 3.599761 3.915207 13 O 4.628569 3.595074 2.376494 2.723972 2.419242 14 H 3.028639 2.052061 1.113673 2.057164 2.579447 15 H 2.149431 1.082125 2.198426 3.491150 4.362947 16 H 1.082326 2.128578 3.430236 3.913638 4.987289 17 H 2.141794 3.365619 3.860958 3.369700 4.283044 18 H 3.983598 4.772721 4.520035 3.307570 3.687373 19 O 5.158361 5.147292 4.063036 2.740721 2.208185 20 H 7.011588 7.336554 6.447044 5.030113 4.595289 21 H 6.243835 6.857861 6.289580 4.945818 4.893782 22 H 6.388224 6.925752 6.264597 4.821784 4.604247 11 12 13 14 15 11 N 0.000000 12 O 1.206234 0.000000 13 O 1.204430 2.176811 0.000000 14 H 2.081788 2.719755 2.784032 0.000000 15 H 2.767948 2.469846 3.949952 2.537554 0.000000 16 H 4.614093 4.713332 5.586178 3.947609 2.498778 17 H 5.265754 5.870711 5.835244 4.430308 4.280430 18 H 5.751792 6.701393 5.851731 5.035906 5.841892 19 O 4.884827 6.056884 4.518464 4.129777 6.130159 20 H 7.318686 8.494578 6.889337 6.597371 8.385926 21 H 7.458193 8.545139 7.306457 6.469174 7.923675 22 H 7.179476 8.298138 6.858230 6.685927 8.003756 16 17 18 19 20 16 H 0.000000 17 H 2.442302 0.000000 18 H 4.642247 2.355737 0.000000 19 O 6.162586 4.686912 3.150399 0.000000 20 H 7.876390 5.822737 3.599800 2.546892 0.000000 21 H 6.946921 4.700599 2.602929 3.088757 1.775814 22 H 7.150146 4.919206 2.565258 3.140520 1.779977 21 22 21 H 0.000000 22 H 1.769957 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305802 -0.481717 -0.158324 2 6 0 -2.825700 -0.546413 0.097727 3 7 0 -2.101100 0.571998 -0.363441 4 6 0 -0.749158 0.769885 -0.137743 5 6 0 -0.219468 2.078704 -0.169363 6 6 0 1.138311 2.377250 0.045818 7 6 0 2.024197 1.378675 0.318366 8 6 0 1.525597 0.004756 0.425376 9 6 0 0.140040 -0.274247 0.054230 10 1 0 -0.168283 -1.304439 -0.041328 11 7 0 2.547096 -1.077294 -0.135352 12 8 0 3.705087 -0.739734 -0.124778 13 8 0 2.064989 -2.127673 -0.474362 14 1 0 1.591908 -0.234248 1.511078 15 1 0 3.073893 1.563424 0.505454 16 1 0 1.467347 3.406900 -0.008840 17 1 0 -0.891406 2.902537 -0.391911 18 1 0 -2.633415 1.351675 -0.723167 19 8 0 -2.258550 -1.456808 0.654119 20 1 0 -4.757609 -1.415691 0.164552 21 1 0 -4.754748 0.344487 0.399666 22 1 0 -4.509965 -0.325214 -1.220312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4731896 0.4812000 0.3745941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3165587542 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000131 -0.000000 -0.000047 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242088427 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0037 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 -0.000004160 -0.000022787 -0.000006677 2 6 0.000118040 0.000074221 -0.000009869 3 7 0.000006715 -0.000100885 -0.000043354 4 6 -0.000106231 -0.000084518 0.000033417 5 6 0.000102465 0.000119211 0.000161707 6 6 -0.000025603 -0.000004664 -0.000118289 7 6 -0.000038321 -0.000017579 0.000004888 8 6 0.000113014 -0.000031628 0.000005949 9 6 -0.000020063 0.000002132 -0.000075323 10 1 -0.000008556 0.000003491 0.000023586 11 7 -0.000050288 0.000026465 -0.000131656 12 8 0.000032627 -0.000018449 0.000097166 13 8 0.000008573 0.000022182 0.000015149 14 1 -0.000021470 0.000016540 0.000001942 15 1 -0.000002829 0.000016210 -0.000007801 16 1 0.000000362 -0.000015967 0.000021351 17 1 -0.000013290 -0.000013918 -0.000014445 18 1 -0.000024849 0.000036502 -0.000000287 19 8 -0.000061233 -0.000021231 0.000037627 20 1 0.000000537 0.000005114 0.000006004 21 1 -0.000005023 -0.000000708 -0.000005177 22 1 -0.000000417 0.000010266 0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161707 RMS 0.000052512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119926 RMS 0.000025475 Search for a local minimum. Step number 28 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.44D-07 DEPred=-1.22D-07 R= 2.00D+00 Trust test= 2.00D+00 RLast= 4.17D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00004 0.00108 0.00187 0.00433 0.01225 Eigenvalues --- 0.01595 0.01701 0.01730 0.01968 0.02175 Eigenvalues --- 0.02439 0.02481 0.02864 0.03729 0.03807 Eigenvalues --- 0.04787 0.06936 0.07133 0.07216 0.07389 Eigenvalues --- 0.14324 0.14741 0.15837 0.15955 0.15995 Eigenvalues --- 0.16003 0.16120 0.16193 0.16552 0.19665 Eigenvalues --- 0.21568 0.21880 0.23079 0.23563 0.24203 Eigenvalues --- 0.24580 0.25734 0.27582 0.29663 0.30481 Eigenvalues --- 0.31126 0.32083 0.32178 0.32191 0.32253 Eigenvalues --- 0.32893 0.33246 0.33405 0.34803 0.35898 Eigenvalues --- 0.41134 0.44553 0.47744 0.50110 0.52400 Eigenvalues --- 0.54167 0.76726 0.90841 0.98855 1.07407 Eigenvalue 1 is 4.48D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43434 0.43059 0.40610 0.40235 0.39478 D1 D8 D7 A2 A3 1 0.36654 0.05226 0.03942 0.03285 -0.03245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.04240725D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49479 -0.95583 -0.53895 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00979283 RMS(Int)= 0.00013006 Iteration 2 RMS(Cart)= 0.00013348 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84116 0.00000 0.00001 0.00000 0.00001 2.84118 R2 2.05336 -0.00000 0.00004 -0.00000 0.00003 2.05340 R3 2.06622 0.00000 0.00021 -0.00000 0.00021 2.06643 R4 2.06491 -0.00001 -0.00024 -0.00001 -0.00025 2.06465 R5 2.66482 -0.00006 -0.00015 -0.00005 -0.00020 2.66463 R6 2.28340 0.00007 0.00003 0.00003 0.00006 2.28347 R7 2.61701 0.00001 0.00011 0.00002 0.00012 2.61714 R8 1.90915 0.00000 -0.00000 0.00000 0.00000 1.90915 R9 2.66885 0.00012 -0.00031 0.00015 -0.00016 2.66869 R10 2.61694 -0.00006 0.00006 -0.00006 0.00000 2.61694 R11 2.65841 -0.00010 0.00018 -0.00013 0.00005 2.65846 R12 2.05253 -0.00001 -0.00000 -0.00001 -0.00001 2.05252 R13 2.57463 -0.00001 -0.00002 0.00005 0.00003 2.57466 R14 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 R15 2.76940 -0.00003 0.00012 -0.00009 0.00002 2.76943 R16 2.04492 -0.00001 -0.00001 -0.00001 -0.00001 2.04491 R17 2.76143 -0.00001 -0.00001 0.00000 -0.00001 2.76143 R18 3.00503 -0.00004 -0.00014 -0.00003 -0.00016 3.00486 R19 2.10454 0.00003 -0.00001 0.00004 0.00002 2.10456 R20 2.04011 -0.00001 -0.00000 -0.00001 -0.00001 2.04010 R21 2.27945 0.00010 -0.00002 0.00006 0.00004 2.27949 R22 2.27604 -0.00003 0.00006 -0.00003 0.00003 2.27607 A1 1.89837 -0.00001 0.00008 -0.00003 0.00005 1.89842 A2 1.92817 0.00001 -0.00259 0.00004 -0.00255 1.92562 A3 1.93437 0.00000 0.00250 0.00000 0.00250 1.93687 A4 1.90406 -0.00000 -0.00125 -0.00003 -0.00129 1.90277 A5 1.91157 0.00001 0.00098 0.00002 0.00099 1.91256 A6 1.88708 -0.00000 0.00026 -0.00000 0.00026 1.88734 A7 1.99987 0.00003 0.00011 0.00004 0.00015 2.00002 A8 2.18085 -0.00002 -0.00007 -0.00006 -0.00013 2.18072 A9 2.10245 -0.00001 -0.00005 0.00002 -0.00003 2.10242 A10 2.16718 -0.00003 -0.00034 0.00001 -0.00032 2.16686 A11 2.04629 0.00000 0.00031 -0.00011 0.00020 2.04649 A12 2.05119 0.00002 0.00024 -0.00006 0.00017 2.05136 A13 2.08853 0.00000 0.00029 -0.00009 0.00020 2.08874 A14 2.14324 -0.00001 -0.00034 0.00006 -0.00029 2.14296 A15 2.04994 0.00001 0.00005 0.00003 0.00009 2.05003 A16 2.15945 -0.00001 -0.00008 -0.00001 -0.00008 2.15937 A17 2.06630 -0.00002 0.00013 -0.00008 0.00005 2.06635 A18 2.05722 0.00003 -0.00005 0.00008 0.00003 2.05726 A19 2.09744 0.00000 0.00004 -0.00001 0.00003 2.09747 A20 2.08012 0.00002 -0.00007 0.00009 0.00002 2.08015 A21 2.10562 -0.00003 0.00002 -0.00008 -0.00006 2.10557 A22 2.07204 0.00001 0.00001 -0.00001 -0.00000 2.07204 A23 2.14146 -0.00002 -0.00002 -0.00004 -0.00006 2.14140 A24 2.06856 0.00001 0.00002 0.00005 0.00007 2.06863 A25 2.07492 0.00003 -0.00013 0.00008 -0.00005 2.07487 A26 1.97537 0.00002 0.00001 0.00003 0.00004 1.97541 A27 1.82567 -0.00001 0.00023 -0.00008 0.00015 1.82582 A28 1.97100 -0.00003 -0.00011 0.00001 -0.00010 1.97090 A29 1.83702 -0.00001 0.00006 -0.00004 0.00003 1.83705 A30 1.73096 0.00001 0.00002 -0.00006 -0.00004 1.73092 A31 2.09448 -0.00003 0.00002 -0.00006 -0.00005 2.09444 A32 2.12215 0.00004 0.00005 0.00008 0.00013 2.12227 A33 2.06630 -0.00001 -0.00006 -0.00002 -0.00007 2.06622 A34 2.00774 0.00003 0.00001 0.00002 0.00003 2.00776 A35 2.02144 -0.00002 -0.00004 0.00001 -0.00003 2.02141 A36 2.25337 -0.00002 0.00002 -0.00002 -0.00000 2.25336 D1 3.06829 0.00000 -0.02815 -0.00013 -0.02828 3.04001 D2 -0.07922 0.00000 -0.03048 -0.00003 -0.03051 -0.10974 D3 -1.12547 -0.00000 -0.03120 -0.00016 -0.03136 -1.15683 D4 2.01020 -0.00000 -0.03354 -0.00006 -0.03359 1.97661 D5 0.96583 -0.00000 -0.03095 -0.00014 -0.03109 0.93474 D6 -2.18168 -0.00000 -0.03328 -0.00003 -0.03332 -2.21500 D7 3.04677 -0.00001 -0.00315 -0.00012 -0.00327 3.04350 D8 0.11637 0.00002 -0.00437 0.00077 -0.00360 0.11277 D9 -0.08920 -0.00001 -0.00093 -0.00022 -0.00114 -0.09034 D10 -3.01960 0.00002 -0.00215 0.00067 -0.00148 -3.02107 D11 -2.72369 0.00001 0.00219 -0.00011 0.00208 -2.72160 D12 0.47765 0.00001 0.00213 -0.00010 0.00204 0.47969 D13 0.20617 -0.00002 0.00343 -0.00101 0.00242 0.20859 D14 -2.87568 -0.00002 0.00337 -0.00099 0.00237 -2.87331 D15 -3.14012 0.00000 -0.00061 0.00019 -0.00042 -3.14054 D16 -0.02098 -0.00000 -0.00052 0.00012 -0.00040 -0.02138 D17 -0.05512 0.00000 -0.00057 0.00018 -0.00039 -0.05551 D18 3.06403 -0.00000 -0.00048 0.00011 -0.00037 3.06365 D19 -3.03034 -0.00001 0.00090 -0.00030 0.00060 -3.02974 D20 0.08642 -0.00001 0.00132 -0.00033 0.00099 0.08742 D21 0.16976 -0.00001 0.00083 -0.00028 0.00055 0.17030 D22 -2.99667 -0.00001 0.00126 -0.00031 0.00094 -2.99572 D23 -0.01372 -0.00000 -0.00004 0.00003 -0.00001 -0.01373 D24 3.12706 -0.00001 0.00031 -0.00018 0.00013 3.12719 D25 -3.13297 0.00000 -0.00013 0.00011 -0.00003 -3.13300 D26 0.00780 0.00000 0.00022 -0.00010 0.00011 0.00792 D27 -0.03503 0.00000 0.00036 -0.00013 0.00023 -0.03480 D28 -3.12481 0.00000 0.00021 -0.00011 0.00009 -3.12471 D29 3.10740 0.00001 0.00001 0.00008 0.00008 3.10749 D30 0.01762 0.00001 -0.00015 0.00010 -0.00005 0.01757 D31 0.14788 -0.00000 -0.00011 0.00004 -0.00007 0.14781 D32 2.52286 -0.00000 -0.00044 0.00020 -0.00024 2.52262 D33 -1.89443 0.00000 -0.00029 0.00010 -0.00019 -1.89462 D34 -3.04333 -0.00000 0.00004 0.00002 0.00006 -3.04327 D35 -0.66836 -0.00001 -0.00029 0.00018 -0.00011 -0.66847 D36 1.19755 0.00000 -0.00014 0.00007 -0.00006 1.19748 D37 -0.21933 0.00001 -0.00051 0.00018 -0.00033 -0.21966 D38 2.94630 0.00001 -0.00092 0.00021 -0.00072 2.94559 D39 -2.59610 -0.00001 -0.00023 0.00002 -0.00021 -2.59631 D40 0.56954 -0.00001 -0.00064 0.00004 -0.00060 0.56894 D41 1.81700 -0.00000 -0.00024 0.00010 -0.00014 1.81686 D42 -1.30055 -0.00000 -0.00065 0.00013 -0.00053 -1.30108 D43 0.43623 -0.00001 -0.00088 -0.00028 -0.00115 0.43507 D44 -2.74038 -0.00001 -0.00095 -0.00028 -0.00123 -2.74161 D45 2.85764 0.00001 -0.00120 -0.00010 -0.00130 2.85634 D46 -0.31896 0.00001 -0.00127 -0.00010 -0.00138 -0.32034 D47 -1.48894 -0.00000 -0.00116 -0.00016 -0.00132 -1.49026 D48 1.61764 -0.00001 -0.00123 -0.00017 -0.00140 1.61624 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.059187 0.001800 NO RMS Displacement 0.009793 0.001200 NO Predicted change in Energy=-2.252010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041249 -0.069638 -0.053226 2 6 0 0.003096 -0.274128 1.435628 3 7 0 1.187721 0.175064 2.054627 4 6 0 1.393025 0.186932 3.424202 5 6 0 2.333200 1.080618 3.982532 6 6 0 2.609795 1.163622 5.359368 7 6 0 1.944745 0.365506 6.240841 8 6 0 0.912684 -0.540899 5.729936 9 6 0 0.761585 -0.695414 4.284721 10 1 0 0.133837 -1.492878 3.916672 11 7 0 0.853037 -1.924999 6.510410 12 8 0 1.273055 -1.892203 7.640700 13 8 0 0.363150 -2.846002 5.908366 14 1 0 -0.047776 -0.098490 6.079341 15 1 0 2.114095 0.406163 7.308853 16 1 0 3.355595 1.867043 5.706374 17 1 0 2.891088 1.728417 3.312579 18 1 0 1.848909 0.677080 1.478894 19 8 0 -0.881562 -0.769652 2.092871 20 1 0 -0.940355 -0.538348 -0.443921 21 1 0 -0.064280 0.997772 -0.289580 22 1 0 0.837557 -0.505597 -0.534206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503486 0.000000 3 N 2.452200 1.410060 0.000000 4 C 3.770342 2.469597 1.384929 0.000000 5 C 4.821663 3.708294 2.418464 1.412209 0.000000 6 C 6.151840 4.925215 3.731066 2.485823 1.406795 7 C 6.614287 5.221992 4.258373 2.875715 2.400467 8 C 5.880224 4.397681 3.754483 2.465131 2.774996 9 C 4.455774 2.978274 2.431593 1.384826 2.390728 10 H 4.220942 2.767313 2.712916 2.156350 3.385915 11 N 6.879202 5.403812 4.937234 3.778428 4.196997 12 O 8.015337 6.537115 5.956936 4.702770 4.831538 13 O 6.588802 5.171998 4.965689 4.053443 4.796695 14 H 6.132638 4.647311 4.218958 3.034326 3.384664 15 H 7.685837 6.278048 5.340269 3.957084 3.401074 16 H 6.961484 5.836363 4.571403 3.447138 2.152995 17 H 4.812509 3.984173 2.626178 2.152401 1.086149 18 H 2.545128 2.076944 1.010277 2.057256 2.581780 19 O 2.408709 1.208359 2.275057 2.803791 4.162813 20 H 1.086611 2.119579 3.358631 4.575267 5.738527 21 H 1.093507 2.144438 2.782025 4.071042 4.899563 22 H 1.092567 2.151778 2.699624 4.056740 5.015371 6 7 8 9 10 6 C 0.000000 7 C 1.362452 0.000000 8 C 2.433701 1.465518 0.000000 9 C 2.833154 2.520283 1.461284 0.000000 10 H 3.907523 3.483496 2.191071 1.079573 0.000000 11 N 3.735061 2.551648 1.590104 2.544393 2.726069 12 O 4.040967 2.740077 2.367891 3.599514 3.914801 13 O 4.628812 3.595242 2.376410 2.723968 2.418755 14 H 3.028857 2.052198 1.113684 2.057193 2.579619 15 H 2.149408 1.082119 2.198475 3.491150 4.362874 16 H 1.082327 2.128560 3.430241 3.913588 4.987166 17 H 2.141836 3.365681 3.861022 3.369689 4.283002 18 H 3.984188 4.773092 4.520105 3.307368 3.686863 19 O 5.157240 5.146091 4.062005 2.740374 2.209149 20 H 7.012733 7.336674 6.445949 5.028053 4.591273 21 H 6.252104 6.861658 6.289399 4.947036 4.892356 22 H 6.376624 6.919967 6.264692 4.823262 4.613053 11 12 13 14 15 11 N 0.000000 12 O 1.206253 0.000000 13 O 1.204447 2.176842 0.000000 14 H 2.081687 2.720265 2.783328 0.000000 15 H 2.768049 2.469809 3.950158 2.537728 0.000000 16 H 4.613985 4.712804 5.586441 3.947830 2.498686 17 H 5.265665 5.870226 5.835572 4.430518 4.280453 18 H 5.751411 6.700797 5.851480 5.036173 5.842272 19 O 4.884497 6.056476 4.518688 4.127662 6.128864 20 H 7.314490 8.490771 6.883019 6.598720 8.386135 21 H 7.458145 8.545746 7.305603 6.462601 7.926633 22 H 7.186206 8.303097 6.870902 6.684949 7.998401 16 17 18 19 20 16 H 0.000000 17 H 2.442383 0.000000 18 H 4.643027 2.356661 0.000000 19 O 6.161417 4.686249 3.150473 0.000000 20 H 7.878274 5.824901 3.599232 2.547994 0.000000 21 H 6.957201 4.716312 2.625002 3.076981 1.775103 22 H 7.135459 4.899548 2.544431 3.150656 1.780504 21 22 21 H 0.000000 22 H 1.770105 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305952 -0.481423 -0.156204 2 6 0 -2.825355 -0.546887 0.096812 3 7 0 -2.101015 0.571047 -0.365598 4 6 0 -0.749215 0.769501 -0.139141 5 6 0 -0.219945 2.078422 -0.169715 6 6 0 1.137597 2.377194 0.046813 7 6 0 2.023516 1.378721 0.319712 8 6 0 1.525222 0.004574 0.425387 9 6 0 0.140113 -0.274551 0.052676 10 1 0 -0.167598 -1.304771 -0.044473 11 7 0 2.547406 -1.076789 -0.135171 12 8 0 3.705200 -0.738485 -0.124587 13 8 0 2.065984 -2.127550 -0.474031 14 1 0 1.590588 -0.235279 1.510970 15 1 0 3.072965 1.563734 0.507887 16 1 0 1.466442 3.406952 -0.006956 17 1 0 -0.891908 2.902174 -0.392471 18 1 0 -2.633267 1.349917 -0.727162 19 8 0 -2.257934 -1.456723 0.653915 20 1 0 -4.753531 -1.425990 0.140764 21 1 0 -4.755976 0.325634 0.428514 22 1 0 -4.514328 -0.293422 -1.212109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4735097 0.4811990 0.3746268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3332251379 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= 405 RedAO= T EigKep= 1.72D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 -0.000001 -0.000083 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242088723 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0037 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 -0.000000140 -0.000015638 0.000003187 2 6 0.000097333 0.000075683 -0.000004578 3 7 0.000052315 -0.000123748 -0.000026318 4 6 -0.000138917 -0.000095471 0.000010638 5 6 0.000110849 0.000129295 0.000169393 6 6 -0.000033360 -0.000022187 -0.000082760 7 6 -0.000011734 0.000012462 -0.000031205 8 6 0.000104421 -0.000036766 0.000019468 9 6 -0.000016414 0.000012778 -0.000083854 10 1 -0.000018126 0.000008614 0.000017529 11 7 -0.000051128 0.000010264 -0.000111695 12 8 0.000022740 -0.000030644 0.000079344 13 8 0.000018740 0.000029847 0.000024152 14 1 -0.000011097 0.000020937 -0.000003440 15 1 -0.000011978 0.000018030 -0.000005723 16 1 0.000002610 -0.000017037 0.000017455 17 1 -0.000016993 -0.000010593 -0.000016476 18 1 -0.000035599 0.000049891 0.000000474 19 8 -0.000048295 -0.000019176 0.000029531 20 1 -0.000003922 0.000001847 0.000000619 21 1 -0.000006854 -0.000003678 -0.000008326 22 1 -0.000004453 0.000005291 0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169393 RMS 0.000053033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137896 RMS 0.000026710 Search for a local minimum. Step number 29 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.97D-07 DEPred=-2.25D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.74D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00005 0.00107 0.00192 0.00429 0.01216 Eigenvalues --- 0.01554 0.01677 0.01732 0.01960 0.02190 Eigenvalues --- 0.02435 0.02472 0.02867 0.03649 0.03758 Eigenvalues --- 0.04818 0.06940 0.07127 0.07227 0.07382 Eigenvalues --- 0.13922 0.14751 0.15781 0.15945 0.15975 Eigenvalues --- 0.16013 0.16024 0.16129 0.16386 0.19611 Eigenvalues --- 0.21331 0.21904 0.22915 0.23435 0.24050 Eigenvalues --- 0.24588 0.25529 0.27545 0.29828 0.30470 Eigenvalues --- 0.31164 0.32122 0.32183 0.32198 0.32363 Eigenvalues --- 0.32930 0.33246 0.33406 0.34784 0.35838 Eigenvalues --- 0.40430 0.44554 0.47815 0.50117 0.52278 Eigenvalues --- 0.53502 0.70124 0.90732 0.96008 1.00537 Eigenvalue 1 is 4.55D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43424 0.43008 0.40684 0.40268 0.39459 D1 D8 D7 A2 A3 1 0.36719 0.04540 0.04131 0.03247 -0.03229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.71766035D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34324 -0.34324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00315131 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84118 0.00000 0.00000 -0.00001 -0.00001 2.84117 R2 2.05340 0.00000 0.00001 0.00001 0.00002 2.05342 R3 2.06643 -0.00000 0.00007 -0.00001 0.00006 2.06649 R4 2.06465 -0.00001 -0.00009 -0.00002 -0.00010 2.06455 R5 2.66463 -0.00005 -0.00007 -0.00009 -0.00016 2.66447 R6 2.28347 0.00006 0.00002 0.00006 0.00009 2.28355 R7 2.61714 -0.00000 0.00004 0.00007 0.00012 2.61725 R8 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 R9 2.66869 0.00014 -0.00006 0.00011 0.00005 2.66874 R10 2.61694 -0.00007 0.00000 -0.00009 -0.00009 2.61685 R11 2.65846 -0.00010 0.00002 -0.00012 -0.00010 2.65836 R12 2.05252 -0.00000 -0.00000 -0.00001 -0.00001 2.05251 R13 2.57466 -0.00004 0.00001 0.00002 0.00003 2.57469 R14 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R15 2.76943 -0.00002 0.00001 -0.00005 -0.00004 2.76939 R16 2.04491 -0.00001 -0.00000 -0.00001 -0.00001 2.04489 R17 2.76143 0.00000 -0.00000 0.00001 0.00001 2.76143 R18 3.00486 -0.00001 -0.00006 -0.00017 -0.00022 3.00464 R19 2.10456 0.00002 0.00001 0.00005 0.00006 2.10462 R20 2.04010 -0.00000 -0.00000 -0.00002 -0.00002 2.04007 R21 2.27949 0.00008 0.00001 0.00008 0.00009 2.27958 R22 2.27607 -0.00004 0.00001 -0.00001 -0.00000 2.27607 A1 1.89842 -0.00001 0.00002 -0.00001 0.00001 1.89843 A2 1.92562 0.00001 -0.00088 0.00007 -0.00081 1.92481 A3 1.93687 0.00000 0.00086 -0.00004 0.00082 1.93769 A4 1.90277 -0.00001 -0.00044 -0.00004 -0.00049 1.90229 A5 1.91256 0.00000 0.00034 -0.00000 0.00034 1.91290 A6 1.88734 -0.00000 0.00009 0.00002 0.00011 1.88745 A7 2.00002 0.00005 0.00005 0.00016 0.00021 2.00023 A8 2.18072 -0.00003 -0.00005 -0.00012 -0.00016 2.18055 A9 2.10242 -0.00002 -0.00001 -0.00004 -0.00005 2.10237 A10 2.16686 -0.00005 -0.00011 -0.00032 -0.00043 2.16643 A11 2.04649 0.00001 0.00007 -0.00003 0.00004 2.04653 A12 2.05136 0.00003 0.00006 0.00003 0.00009 2.05145 A13 2.08874 0.00001 0.00007 0.00006 0.00013 2.08887 A14 2.14296 -0.00002 -0.00010 -0.00015 -0.00025 2.14270 A15 2.05003 0.00001 0.00003 0.00009 0.00012 2.05015 A16 2.15937 -0.00001 -0.00003 -0.00005 -0.00008 2.15929 A17 2.06635 -0.00002 0.00002 -0.00008 -0.00006 2.06629 A18 2.05726 0.00003 0.00001 0.00013 0.00015 2.05740 A19 2.09747 -0.00000 0.00001 -0.00000 0.00001 2.09748 A20 2.08015 0.00002 0.00001 0.00011 0.00012 2.08027 A21 2.10557 -0.00002 -0.00002 -0.00011 -0.00013 2.10543 A22 2.07204 0.00002 -0.00000 0.00001 0.00001 2.07204 A23 2.14140 -0.00001 -0.00002 -0.00005 -0.00007 2.14133 A24 2.06863 -0.00000 0.00002 0.00004 0.00006 2.06869 A25 2.07487 0.00002 -0.00002 0.00005 0.00003 2.07490 A26 1.97541 0.00003 0.00001 0.00008 0.00010 1.97551 A27 1.82582 -0.00002 0.00005 -0.00009 -0.00004 1.82578 A28 1.97090 -0.00004 -0.00003 -0.00001 -0.00004 1.97086 A29 1.83705 -0.00001 0.00001 -0.00007 -0.00006 1.83699 A30 1.73092 0.00001 -0.00001 -0.00000 -0.00002 1.73090 A31 2.09444 -0.00003 -0.00002 -0.00009 -0.00011 2.09433 A32 2.12227 0.00003 0.00004 0.00018 0.00022 2.12250 A33 2.06622 -0.00000 -0.00003 -0.00009 -0.00011 2.06611 A34 2.00776 0.00005 0.00001 0.00004 0.00005 2.00782 A35 2.02141 -0.00002 -0.00001 0.00001 -0.00000 2.02141 A36 2.25336 -0.00003 -0.00000 -0.00005 -0.00005 2.25331 D1 3.04001 -0.00000 -0.00971 -0.00003 -0.00974 3.03026 D2 -0.10974 0.00000 -0.01047 0.00010 -0.01037 -0.12010 D3 -1.15683 -0.00001 -0.01076 -0.00005 -0.01082 -1.16765 D4 1.97661 -0.00000 -0.01153 0.00009 -0.01144 1.96517 D5 0.93474 -0.00000 -0.01067 -0.00001 -0.01068 0.92407 D6 -2.21500 0.00000 -0.01144 0.00013 -0.01131 -2.22630 D7 3.04350 -0.00001 -0.00112 -0.00042 -0.00154 3.04196 D8 0.11277 0.00003 -0.00124 0.00139 0.00015 0.11292 D9 -0.09034 -0.00001 -0.00039 -0.00055 -0.00095 -0.09129 D10 -3.02107 0.00002 -0.00051 0.00126 0.00075 -3.02033 D11 -2.72160 0.00001 0.00072 0.00151 0.00223 -2.71938 D12 0.47969 0.00001 0.00070 0.00149 0.00219 0.48187 D13 0.20859 -0.00003 0.00083 -0.00031 0.00052 0.20911 D14 -2.87331 -0.00003 0.00081 -0.00034 0.00048 -2.87283 D15 -3.14054 0.00001 -0.00014 0.00011 -0.00004 -3.14058 D16 -0.02138 0.00000 -0.00014 0.00004 -0.00009 -0.02147 D17 -0.05551 0.00001 -0.00013 0.00012 -0.00001 -0.05552 D18 3.06365 0.00000 -0.00013 0.00006 -0.00007 3.06359 D19 -3.02974 -0.00002 0.00021 -0.00003 0.00018 -3.02956 D20 0.08742 -0.00002 0.00034 0.00008 0.00042 0.08783 D21 0.17030 -0.00002 0.00019 -0.00005 0.00014 0.17044 D22 -2.99572 -0.00002 0.00032 0.00005 0.00038 -2.99535 D23 -0.01373 -0.00000 -0.00000 -0.00017 -0.00018 -0.01391 D24 3.12719 -0.00001 0.00005 -0.00009 -0.00005 3.12714 D25 -3.13300 0.00000 -0.00001 -0.00011 -0.00012 -3.13312 D26 0.00792 -0.00000 0.00004 -0.00003 0.00001 0.00793 D27 -0.03480 0.00000 0.00008 0.00013 0.00020 -0.03459 D28 -3.12471 0.00001 0.00003 0.00020 0.00023 -3.12448 D29 3.10749 0.00001 0.00003 0.00004 0.00007 3.10756 D30 0.01757 0.00001 -0.00002 0.00012 0.00010 0.01767 D31 0.14781 -0.00000 -0.00002 -0.00004 -0.00006 0.14775 D32 2.52262 -0.00001 -0.00008 0.00011 0.00003 2.52265 D33 -1.89462 0.00001 -0.00007 0.00009 0.00003 -1.89459 D34 -3.04327 -0.00001 0.00002 -0.00012 -0.00010 -3.04337 D35 -0.66847 -0.00001 -0.00004 0.00003 -0.00000 -0.66847 D36 1.19748 0.00000 -0.00002 0.00002 -0.00001 1.19748 D37 -0.21966 0.00001 -0.00011 0.00001 -0.00010 -0.21976 D38 2.94559 0.00002 -0.00025 -0.00009 -0.00033 2.94526 D39 -2.59631 -0.00001 -0.00007 -0.00018 -0.00025 -2.59656 D40 0.56894 -0.00001 -0.00021 -0.00028 -0.00048 0.56846 D41 1.81686 -0.00000 -0.00005 -0.00013 -0.00018 1.81668 D42 -1.30108 -0.00000 -0.00018 -0.00023 -0.00041 -1.30149 D43 0.43507 -0.00001 -0.00040 -0.00028 -0.00068 0.43439 D44 -2.74161 -0.00001 -0.00042 -0.00027 -0.00069 -2.74230 D45 2.85634 0.00001 -0.00045 -0.00012 -0.00057 2.85578 D46 -0.32034 0.00001 -0.00047 -0.00011 -0.00058 -0.32092 D47 -1.49026 -0.00000 -0.00045 -0.00020 -0.00066 -1.49091 D48 1.61624 -0.00000 -0.00048 -0.00019 -0.00067 1.61558 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.019093 0.001800 NO RMS Displacement 0.003151 0.001200 NO Predicted change in Energy=-1.444073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041769 -0.068962 -0.052876 2 6 0 0.003448 -0.273813 1.435898 3 7 0 1.189095 0.173288 2.054261 4 6 0 1.394057 0.185857 3.423943 5 6 0 2.334149 1.079704 3.982226 6 6 0 2.610155 1.163217 5.359096 7 6 0 1.944478 0.365677 6.240643 8 6 0 0.912558 -0.540822 5.729676 9 6 0 0.762134 -0.696066 4.284466 10 1 0 0.134681 -1.493850 3.916640 11 7 0 0.852115 -1.924414 6.510749 12 8 0 1.272145 -1.891383 7.641081 13 8 0 0.361694 -2.845417 5.909140 14 1 0 -0.048025 -0.098002 6.078322 15 1 0 2.113278 0.406955 7.308710 16 1 0 3.355905 1.866611 5.706262 17 1 0 2.892364 1.727061 3.312130 18 1 0 1.850693 0.674532 1.478325 19 8 0 -0.881851 -0.767558 2.093699 20 1 0 -0.936859 -0.544731 -0.444285 21 1 0 -0.074384 0.998538 -0.287843 22 1 0 0.840889 -0.496452 -0.534279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503482 0.000000 3 N 2.452292 1.409975 0.000000 4 C 3.770252 2.469294 1.384990 0.000000 5 C 4.821459 3.707824 2.418633 1.412237 0.000000 6 C 6.151455 4.924577 3.731127 2.485748 1.406743 7 C 6.613809 5.221314 4.258335 2.875603 2.400443 8 C 5.879737 4.397079 3.754345 2.465017 2.774997 9 C 4.455565 2.977959 2.431438 1.384780 2.390803 10 H 4.221196 2.767633 2.712857 2.156431 3.386021 11 N 6.879165 5.403594 4.937023 3.778269 4.196973 12 O 8.015271 6.536851 5.956704 4.702556 4.831400 13 O 6.589167 5.172173 4.965608 4.053467 4.796889 14 H 6.131270 4.646037 4.218665 3.034123 3.384577 15 H 7.685290 6.277320 5.340220 3.956965 3.401011 16 H 6.961199 5.835785 4.571599 3.447137 2.153023 17 H 4.812286 3.983664 2.626323 2.152379 1.086142 18 H 2.545343 2.076890 1.010277 2.057365 2.582133 19 O 2.408643 1.208404 2.274987 2.803268 4.161919 20 H 1.086621 2.119590 3.358268 4.574945 5.738665 21 H 1.093539 2.143879 2.786192 4.073589 4.903173 22 H 1.092512 2.152319 2.696356 4.054512 5.011278 6 7 8 9 10 6 C 0.000000 7 C 1.362469 0.000000 8 C 2.433704 1.465499 0.000000 9 C 2.833186 2.520291 1.461288 0.000000 10 H 3.907512 3.483418 2.190994 1.079561 0.000000 11 N 3.735033 2.551614 1.589986 2.544262 2.725711 12 O 4.040830 2.739996 2.367865 3.599411 3.914501 13 O 4.628960 3.595306 2.376303 2.723899 2.418331 14 H 3.028841 2.052173 1.113715 2.057172 2.579660 15 H 2.149376 1.082111 2.198490 3.491174 4.362803 16 H 1.082326 2.128495 3.430193 3.913625 4.987156 17 H 2.141876 3.365716 3.861018 3.369698 4.283050 18 H 3.984467 4.773244 4.520085 3.307254 3.686727 19 O 5.156047 5.144853 4.060991 2.739938 2.209967 20 H 7.012676 7.336158 6.445010 5.026983 4.589846 21 H 6.254741 6.862758 6.289215 4.947469 4.892175 22 H 6.373121 6.918146 6.264523 4.823521 4.615648 11 12 13 14 15 11 N 0.000000 12 O 1.206303 0.000000 13 O 1.204447 2.176861 0.000000 14 H 2.081592 2.720529 2.782945 0.000000 15 H 2.768132 2.469885 3.950287 2.537728 0.000000 16 H 4.613895 4.712546 5.586561 3.947767 2.498511 17 H 5.265648 5.870099 5.835778 4.430413 4.280457 18 H 5.751258 6.700611 5.851434 5.036061 5.842426 19 O 4.884188 6.056082 4.519015 4.125627 6.127530 20 H 7.312759 8.489188 6.880799 6.598030 8.385581 21 H 7.458076 8.545912 7.305392 6.459965 7.927386 22 H 7.188298 8.304717 6.874948 6.683968 7.996724 16 17 18 19 20 16 H 0.000000 17 H 2.442583 0.000000 18 H 4.643507 2.357061 0.000000 19 O 6.160198 4.685339 3.150414 0.000000 20 H 7.878554 5.825345 3.599094 2.548340 0.000000 21 H 6.960583 4.721456 2.632537 3.072920 1.774829 22 H 7.131180 4.893611 2.538008 3.153982 1.780680 21 22 21 H 0.000000 22 H 1.770155 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305869 -0.481738 -0.155263 2 6 0 -2.825075 -0.546900 0.096654 3 7 0 -2.100929 0.570409 -0.367310 4 6 0 -0.749237 0.769239 -0.140170 5 6 0 -0.220242 2.078323 -0.169822 6 6 0 1.137102 2.377171 0.047506 7 6 0 2.023023 1.378706 0.320509 8 6 0 1.524914 0.004435 0.425182 9 6 0 0.140082 -0.274786 0.051502 10 1 0 -0.167165 -1.305040 -0.046623 11 7 0 2.547506 -1.076505 -0.135110 12 8 0 3.705249 -0.737858 -0.124295 13 8 0 2.066508 -2.127430 -0.474063 14 1 0 1.589595 -0.235891 1.510733 15 1 0 3.072290 1.563884 0.509487 16 1 0 1.465951 3.406963 -0.005577 17 1 0 -0.892327 2.901979 -0.392527 18 1 0 -2.633286 1.349083 -0.729142 19 8 0 -2.257418 -1.456005 0.654807 20 1 0 -4.751775 -1.429575 0.133731 21 1 0 -4.756415 0.319022 0.437712 22 1 0 -4.515807 -0.284104 -1.209041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736857 0.4812152 0.3746711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3518769787 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000056 0.000002 -0.000052 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(RB3LYP) = -645.242088968 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0037 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 0.000004220 -0.000009728 0.000007322 2 6 0.000033725 0.000045078 -0.000000480 3 7 0.000070051 -0.000099710 -0.000001082 4 6 -0.000110119 -0.000057418 -0.000017583 5 6 0.000072673 0.000082296 0.000105676 6 6 -0.000030880 -0.000025714 -0.000017967 7 6 0.000013156 0.000032048 -0.000051365 8 6 0.000062168 -0.000035872 0.000034467 9 6 -0.000008087 0.000013625 -0.000055485 10 1 -0.000017876 0.000008945 0.000006068 11 7 -0.000026814 -0.000001735 -0.000049732 12 8 0.000004197 -0.000029412 0.000029547 13 8 0.000015964 0.000022994 0.000019600 14 1 0.000000078 0.000020362 -0.000008855 15 1 -0.000015278 0.000012203 -0.000001204 16 1 0.000004325 -0.000011356 0.000006673 17 1 -0.000013618 -0.000003121 -0.000011804 18 1 -0.000028901 0.000043781 -0.000000555 19 8 -0.000018905 -0.000008701 0.000014357 20 1 -0.000003917 -0.000000524 0.000000643 21 1 -0.000004529 -0.000000787 -0.000007271 22 1 -0.000001635 0.000002746 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110119 RMS 0.000035683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093726 RMS 0.000018549 Search for a local minimum. Step number 30 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.45D-07 DEPred=-1.44D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.67D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00004 0.00108 0.00208 0.00430 0.01135 Eigenvalues --- 0.01306 0.01620 0.01731 0.01949 0.02121 Eigenvalues --- 0.02438 0.02486 0.02836 0.03146 0.03771 Eigenvalues --- 0.04534 0.06943 0.07125 0.07216 0.07397 Eigenvalues --- 0.14095 0.15020 0.15564 0.15887 0.15970 Eigenvalues --- 0.16001 0.16018 0.16134 0.16375 0.19014 Eigenvalues --- 0.21401 0.21970 0.22938 0.23388 0.23848 Eigenvalues --- 0.24634 0.24980 0.27316 0.29828 0.30501 Eigenvalues --- 0.31469 0.32158 0.32183 0.32195 0.32498 Eigenvalues --- 0.33007 0.33259 0.33405 0.34791 0.35913 Eigenvalues --- 0.42085 0.44593 0.47797 0.50105 0.51663 Eigenvalues --- 0.52872 0.59922 0.91803 0.94426 1.00551 Eigenvalue 1 is 4.36D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43403 0.42959 0.40779 0.40335 0.39423 D1 D7 D8 A3 A2 1 0.36799 0.04420 0.03624 -0.03234 0.03199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.97566124D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.36209 -1.29524 -0.06685 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00506725 RMS(Int)= 0.00003415 Iteration 2 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84117 -0.00000 -0.00001 -0.00001 -0.00001 2.84115 R2 2.05342 0.00000 0.00003 0.00000 0.00003 2.05345 R3 2.06649 0.00000 0.00010 0.00001 0.00010 2.06659 R4 2.06455 -0.00000 -0.00016 0.00000 -0.00016 2.06439 R5 2.66447 -0.00002 -0.00023 0.00003 -0.00020 2.66427 R6 2.28355 0.00003 0.00012 -0.00000 0.00012 2.28367 R7 2.61725 -0.00002 0.00017 -0.00005 0.00012 2.61737 R8 1.90915 0.00000 0.00000 0.00001 0.00001 1.90916 R9 2.66874 0.00009 0.00006 0.00013 0.00019 2.66894 R10 2.61685 -0.00004 -0.00012 -0.00002 -0.00014 2.61672 R11 2.65836 -0.00005 -0.00013 -0.00006 -0.00019 2.65817 R12 2.05251 -0.00000 -0.00002 0.00000 -0.00002 2.05249 R13 2.57469 -0.00005 0.00004 -0.00005 -0.00001 2.57468 R14 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 R15 2.76939 -0.00001 -0.00005 -0.00005 -0.00009 2.76930 R16 2.04489 -0.00000 -0.00002 0.00000 -0.00002 2.04488 R17 2.76143 0.00001 0.00001 0.00002 0.00003 2.76146 R18 3.00464 0.00001 -0.00032 0.00005 -0.00027 3.00437 R19 2.10462 0.00001 0.00008 0.00001 0.00009 2.10471 R20 2.04007 0.00000 -0.00003 0.00000 -0.00003 2.04004 R21 2.27958 0.00003 0.00013 -0.00000 0.00013 2.27971 R22 2.27607 -0.00003 0.00000 -0.00003 -0.00003 2.27605 A1 1.89843 -0.00001 0.00002 -0.00006 -0.00005 1.89838 A2 1.92481 0.00001 -0.00127 0.00006 -0.00121 1.92360 A3 1.93769 0.00000 0.00129 0.00003 0.00132 1.93901 A4 1.90229 -0.00000 -0.00075 -0.00002 -0.00078 1.90151 A5 1.91290 0.00000 0.00053 -0.00000 0.00053 1.91342 A6 1.88745 -0.00000 0.00017 -0.00000 0.00017 1.88762 A7 2.00023 0.00003 0.00030 -0.00000 0.00029 2.00053 A8 2.18055 -0.00002 -0.00023 -0.00002 -0.00026 2.18030 A9 2.10237 -0.00002 -0.00007 0.00003 -0.00004 2.10232 A10 2.16643 -0.00004 -0.00061 0.00005 -0.00056 2.16587 A11 2.04653 0.00001 0.00006 -0.00015 -0.00009 2.04644 A12 2.05145 0.00003 0.00013 -0.00008 0.00005 2.05150 A13 2.08887 0.00001 0.00019 -0.00010 0.00009 2.08896 A14 2.14270 -0.00001 -0.00037 0.00011 -0.00025 2.14245 A15 2.05015 0.00000 0.00018 -0.00002 0.00015 2.05031 A16 2.15929 -0.00001 -0.00012 0.00003 -0.00009 2.15919 A17 2.06629 -0.00001 -0.00008 -0.00007 -0.00015 2.06613 A18 2.05740 0.00002 0.00020 0.00004 0.00024 2.05765 A19 2.09748 -0.00000 0.00002 -0.00002 0.00000 2.09748 A20 2.08027 0.00001 0.00017 0.00001 0.00018 2.08045 A21 2.10543 -0.00001 -0.00018 0.00000 -0.00018 2.10525 A22 2.07204 0.00002 0.00001 0.00002 0.00003 2.07207 A23 2.14133 -0.00001 -0.00010 0.00001 -0.00009 2.14124 A24 2.06869 -0.00001 0.00009 -0.00004 0.00004 2.06873 A25 2.07490 0.00001 0.00004 0.00004 0.00008 2.07498 A26 1.97551 0.00003 0.00014 0.00010 0.00024 1.97575 A27 1.82578 -0.00002 -0.00004 -0.00018 -0.00022 1.82556 A28 1.97086 -0.00003 -0.00006 0.00003 -0.00003 1.97083 A29 1.83699 -0.00000 -0.00008 -0.00010 -0.00019 1.83680 A30 1.73090 0.00001 -0.00003 0.00006 0.00003 1.73094 A31 2.09433 -0.00002 -0.00015 -0.00001 -0.00017 2.09416 A32 2.12250 0.00001 0.00031 -0.00002 0.00029 2.12279 A33 2.06611 0.00000 -0.00016 0.00003 -0.00012 2.06599 A34 2.00782 0.00004 0.00007 0.00004 0.00011 2.00793 A35 2.02141 -0.00002 -0.00001 -0.00002 -0.00002 2.02138 A36 2.25331 -0.00003 -0.00007 -0.00002 -0.00009 2.25322 D1 3.03026 -0.00000 -0.01516 -0.00020 -0.01535 3.01491 D2 -0.12010 0.00000 -0.01616 -0.00003 -0.01620 -0.13630 D3 -1.16765 -0.00001 -0.01683 -0.00023 -0.01706 -1.18471 D4 1.96517 -0.00000 -0.01783 -0.00007 -0.01790 1.94726 D5 0.92407 -0.00000 -0.01662 -0.00017 -0.01680 0.90727 D6 -2.22630 0.00000 -0.01763 -0.00001 -0.01764 -2.24394 D7 3.04196 -0.00001 -0.00232 -0.00020 -0.00252 3.03944 D8 0.11292 0.00002 -0.00003 0.00085 0.00082 0.11374 D9 -0.09129 -0.00001 -0.00137 -0.00035 -0.00172 -0.09301 D10 -3.02033 0.00002 0.00092 0.00070 0.00162 -3.01870 D11 -2.71938 0.00001 0.00317 -0.00057 0.00260 -2.71677 D12 0.48187 0.00001 0.00311 -0.00042 0.00269 0.48456 D13 0.20911 -0.00003 0.00087 -0.00163 -0.00076 0.20835 D14 -2.87283 -0.00002 0.00081 -0.00148 -0.00067 -2.87350 D15 -3.14058 0.00001 -0.00008 0.00035 0.00027 -3.14031 D16 -0.02147 0.00001 -0.00016 0.00033 0.00017 -0.02130 D17 -0.05552 0.00001 -0.00004 0.00021 0.00017 -0.05534 D18 3.06359 0.00000 -0.00012 0.00019 0.00008 3.06366 D19 -3.02956 -0.00002 0.00029 -0.00046 -0.00018 -3.02974 D20 0.08783 -0.00002 0.00063 -0.00065 -0.00002 0.08782 D21 0.17044 -0.00001 0.00022 -0.00031 -0.00009 0.17035 D22 -2.99535 -0.00002 0.00057 -0.00050 0.00007 -2.99528 D23 -0.01391 -0.00000 -0.00024 0.00002 -0.00023 -0.01413 D24 3.12714 -0.00001 -0.00005 -0.00011 -0.00017 3.12697 D25 -3.13312 0.00000 -0.00016 0.00004 -0.00012 -3.13324 D26 0.00793 -0.00000 0.00003 -0.00009 -0.00007 0.00787 D27 -0.03459 0.00000 0.00029 -0.00014 0.00015 -0.03444 D28 -3.12448 0.00001 0.00033 0.00012 0.00045 -3.12403 D29 3.10756 0.00000 0.00010 -0.00001 0.00009 3.10765 D30 0.01767 0.00001 0.00013 0.00025 0.00039 0.01805 D31 0.14775 -0.00001 -0.00009 0.00004 -0.00005 0.14770 D32 2.52265 -0.00001 0.00002 0.00027 0.00029 2.52294 D33 -1.89459 0.00001 0.00002 0.00029 0.00031 -1.89428 D34 -3.04337 -0.00001 -0.00013 -0.00020 -0.00033 -3.04370 D35 -0.66847 -0.00001 -0.00001 0.00002 0.00001 -0.66846 D36 1.19748 0.00000 -0.00001 0.00004 0.00003 1.19751 D37 -0.21976 0.00001 -0.00016 0.00019 0.00003 -0.21973 D38 2.94526 0.00002 -0.00050 0.00037 -0.00013 2.94513 D39 -2.59656 -0.00001 -0.00035 -0.00007 -0.00042 -2.59697 D40 0.56846 -0.00001 -0.00070 0.00012 -0.00058 0.56788 D41 1.81668 -0.00001 -0.00025 -0.00009 -0.00035 1.81633 D42 -1.30149 -0.00001 -0.00060 0.00009 -0.00051 -1.30200 D43 0.43439 -0.00001 -0.00100 0.00013 -0.00087 0.43352 D44 -2.74230 -0.00000 -0.00102 0.00018 -0.00084 -2.74314 D45 2.85578 0.00001 -0.00086 0.00034 -0.00051 2.85527 D46 -0.32092 0.00001 -0.00088 0.00040 -0.00048 -0.32140 D47 -1.49091 -0.00000 -0.00098 0.00027 -0.00071 -1.49163 D48 1.61558 -0.00000 -0.00101 0.00032 -0.00068 1.61489 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.030918 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-2.194272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042340 -0.067996 -0.052470 2 6 0 0.004117 -0.273773 1.436131 3 7 0 1.191004 0.170680 2.053783 4 6 0 1.395332 0.184317 3.423613 5 6 0 2.335560 1.078271 3.981753 6 6 0 2.610982 1.162415 5.358598 7 6 0 1.944491 0.365738 6.240302 8 6 0 0.912474 -0.540624 5.729430 9 6 0 0.762593 -0.696796 4.284248 10 1 0 0.135043 -1.494670 3.916830 11 7 0 0.850472 -1.923492 6.511373 12 8 0 1.270503 -1.890290 7.641772 13 8 0 0.359072 -2.844338 5.910353 14 1 0 -0.048031 -0.096771 6.077133 15 1 0 2.112613 0.407884 7.308433 16 1 0 3.356884 1.865586 5.705884 17 1 0 2.894200 1.724925 3.311347 18 1 0 1.852673 0.671726 1.477748 19 8 0 -0.881911 -0.765598 2.094502 20 1 0 -0.930607 -0.555329 -0.445240 21 1 0 -0.090745 0.999484 -0.285042 22 1 0 0.846572 -0.481378 -0.534500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503474 0.000000 3 N 2.452429 1.409869 0.000000 4 C 3.770109 2.468889 1.385053 0.000000 5 C 4.821130 3.707269 2.418843 1.412340 0.000000 6 C 6.150910 4.923833 3.731177 2.485688 1.406641 7 C 6.613215 5.220545 4.258255 2.875452 2.400351 8 C 5.879237 4.396447 3.754186 2.464849 2.774954 9 C 4.455383 2.977584 2.431260 1.384706 2.390940 10 H 4.221636 2.767959 2.712819 2.156522 3.386225 11 N 6.879246 5.403330 4.936763 3.778094 4.197029 12 O 8.015340 6.536578 5.956471 4.702387 4.831402 13 O 6.589724 5.172278 4.965438 4.053450 4.797173 14 H 6.129673 4.644669 4.218303 3.033722 3.384205 15 H 7.684607 6.276492 5.340129 3.956804 3.400871 16 H 6.960755 5.835126 4.571825 3.447189 2.153043 17 H 4.811767 3.982940 2.626409 2.152367 1.086132 18 H 2.545551 2.076742 1.010282 2.057455 2.582344 19 O 2.408530 1.208466 2.274917 2.802625 4.160972 20 H 1.086636 2.119561 3.357593 4.574395 5.738881 21 H 1.093594 2.143040 2.792830 4.077628 4.909043 22 H 1.092429 2.153187 2.691286 4.051043 5.004611 6 7 8 9 10 6 C 0.000000 7 C 1.362464 0.000000 8 C 2.433678 1.465449 0.000000 9 C 2.833273 2.520319 1.461302 0.000000 10 H 3.907566 3.483352 2.190918 1.079545 0.000000 11 N 3.735119 2.551653 1.589844 2.544129 2.725322 12 O 4.040889 2.740081 2.367876 3.599356 3.914202 13 O 4.629212 3.595415 2.376149 2.723780 2.417835 14 H 3.028563 2.051994 1.113764 2.057079 2.579640 15 H 2.149314 1.082102 2.198466 3.491213 4.362736 16 H 1.082324 2.128380 3.430093 3.913719 4.987213 17 H 2.141930 3.365726 3.860968 3.369721 4.283147 18 H 3.984571 4.773257 4.520019 3.307200 3.686820 19 O 5.154790 5.143552 4.059943 2.739364 2.210570 20 H 7.012705 7.335600 6.443889 5.025435 4.587551 21 H 6.259117 6.864688 6.289059 4.948128 4.891576 22 H 6.367402 6.915271 6.264557 4.824292 4.620322 11 12 13 14 15 11 N 0.000000 12 O 1.206371 0.000000 13 O 1.204432 2.176862 0.000000 14 H 2.081533 2.720908 2.782565 0.000000 15 H 2.768324 2.470196 3.950504 2.537550 0.000000 16 H 4.613895 4.712458 5.586776 3.947419 2.498253 17 H 5.265732 5.870158 5.836083 4.429997 4.280441 18 H 5.751256 6.700600 5.851626 5.035633 5.842437 19 O 4.883710 6.055578 4.519061 4.123595 6.126117 20 H 7.310169 8.486858 6.877237 6.597769 8.385011 21 H 7.457945 8.546238 7.304808 6.456072 7.928786 22 H 7.191943 8.307598 6.881668 6.682958 7.994076 16 17 18 19 20 16 H 0.000000 17 H 2.442881 0.000000 18 H 4.643822 2.357137 0.000000 19 O 6.158944 4.684275 3.150275 0.000000 20 H 7.879069 5.825861 3.598638 2.548896 0.000000 21 H 6.966166 4.729712 2.644188 3.066544 1.774395 22 H 7.124065 4.883759 2.528049 3.159127 1.780955 21 22 21 H 0.000000 22 H 1.770239 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305834 -0.481932 -0.153769 2 6 0 -2.824716 -0.547027 0.096207 3 7 0 -2.100790 0.569567 -0.369498 4 6 0 -0.749277 0.768857 -0.141313 5 6 0 -0.220664 2.078230 -0.169843 6 6 0 1.136412 2.377234 0.048286 7 6 0 2.022401 1.378824 0.321250 8 6 0 1.524614 0.004408 0.424829 9 6 0 0.140067 -0.275073 0.050230 10 1 0 -0.166621 -1.305396 -0.048732 11 7 0 2.547674 -1.076153 -0.134939 12 8 0 3.705386 -0.737168 -0.123928 13 8 0 2.067141 -2.127289 -0.473846 14 1 0 1.588485 -0.236192 1.510418 15 1 0 3.071434 1.564258 0.511220 16 1 0 1.465248 3.407066 -0.004046 17 1 0 -0.893025 2.901691 -0.392387 18 1 0 -2.633415 1.348393 -0.730621 19 8 0 -2.256745 -1.455526 0.655160 20 1 0 -4.749164 -1.434929 0.121970 21 1 0 -4.757034 0.308350 0.452713 22 1 0 -4.518375 -0.268403 -1.203832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4738853 0.4812394 0.3747124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3732432930 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000108 -0.000001 -0.000070 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.242089246 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0037 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 0.000007444 0.000001959 0.000010476 2 6 -0.000055539 -0.000008932 0.000004991 3 7 0.000073662 -0.000039203 0.000028634 4 6 -0.000028594 0.000014518 -0.000037232 5 6 -0.000001482 -0.000008160 -0.000011281 6 6 -0.000006423 -0.000013702 0.000053608 7 6 0.000025156 0.000038914 -0.000042529 8 6 -0.000013037 -0.000029547 0.000040553 9 6 0.000005146 0.000009261 0.000000127 10 1 -0.000010603 0.000004666 -0.000009554 11 7 0.000015830 -0.000007356 0.000037955 12 8 -0.000017878 -0.000013255 -0.000038508 13 8 0.000002279 0.000002154 0.000002908 14 1 0.000011699 0.000012667 -0.000010917 15 1 -0.000010137 -0.000002346 0.000005212 16 1 0.000003466 0.000001250 -0.000008196 17 1 -0.000005147 0.000008498 -0.000000890 18 1 -0.000013493 0.000023451 0.000000540 19 8 0.000023518 0.000010106 -0.000015050 20 1 -0.000004149 -0.000003924 -0.000004516 21 1 -0.000001759 0.000000955 -0.000002921 22 1 0.000000042 -0.000001976 -0.000003409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073662 RMS 0.000021322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042460 RMS 0.000010245 Search for a local minimum. Step number 31 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -2.78D-07 DEPred=-2.19D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.17D-02 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00005 0.00105 0.00224 0.00433 0.00917 Eigenvalues --- 0.01237 0.01611 0.01735 0.01948 0.02059 Eigenvalues --- 0.02441 0.02513 0.02776 0.03093 0.03775 Eigenvalues --- 0.04418 0.06938 0.07125 0.07217 0.07384 Eigenvalues --- 0.14350 0.15132 0.15811 0.15886 0.15969 Eigenvalues --- 0.16004 0.16053 0.16150 0.16382 0.18718 Eigenvalues --- 0.21521 0.21960 0.23141 0.23536 0.23781 Eigenvalues --- 0.24635 0.24922 0.27213 0.29685 0.30487 Eigenvalues --- 0.31467 0.32147 0.32183 0.32188 0.32357 Eigenvalues --- 0.32873 0.33253 0.33406 0.34801 0.35855 Eigenvalues --- 0.42115 0.44577 0.47599 0.50127 0.52342 Eigenvalues --- 0.53285 0.59870 0.91717 0.96063 1.01274 Eigenvalue 1 is 4.60D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43401 0.42969 0.40761 0.40329 0.39435 D1 D7 D8 A3 A2 1 0.36795 0.04492 0.03514 -0.03220 0.03203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.70413791D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94511 0.05489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043785 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 0.00000 -0.00000 -0.00000 2.84115 R2 2.05345 0.00001 -0.00000 0.00001 0.00001 2.05346 R3 2.06659 0.00000 -0.00001 -0.00000 -0.00001 2.06658 R4 2.06439 0.00000 0.00001 -0.00000 0.00001 2.06440 R5 2.66427 0.00003 0.00001 0.00004 0.00005 2.66432 R6 2.28367 -0.00003 -0.00001 -0.00000 -0.00001 2.28366 R7 2.61737 -0.00002 -0.00001 -0.00003 -0.00003 2.61734 R8 1.90916 0.00000 -0.00000 0.00001 0.00000 1.90916 R9 2.66894 0.00000 -0.00001 0.00011 0.00010 2.66904 R10 2.61672 0.00000 0.00001 -0.00002 -0.00002 2.61670 R11 2.65817 0.00002 0.00001 -0.00006 -0.00005 2.65812 R12 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R13 2.57468 -0.00003 0.00000 -0.00003 -0.00003 2.57465 R14 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 R15 2.76930 0.00002 0.00001 -0.00003 -0.00002 2.76928 R16 2.04488 0.00000 0.00000 0.00000 0.00000 2.04488 R17 2.76146 0.00002 -0.00000 0.00003 0.00003 2.76149 R18 3.00437 0.00002 0.00001 -0.00010 -0.00008 3.00429 R19 2.10471 -0.00001 -0.00001 0.00003 0.00003 2.10474 R20 2.04004 0.00001 0.00000 0.00000 0.00000 2.04005 R21 2.27971 -0.00004 -0.00001 0.00001 0.00001 2.27972 R22 2.27605 -0.00000 0.00000 -0.00001 -0.00001 2.27604 A1 1.89838 0.00000 0.00000 -0.00003 -0.00003 1.89835 A2 1.92360 0.00000 0.00007 0.00008 0.00015 1.92375 A3 1.93901 0.00000 -0.00007 -0.00001 -0.00008 1.93892 A4 1.90151 -0.00000 0.00004 -0.00003 0.00001 1.90152 A5 1.91342 -0.00000 -0.00003 -0.00003 -0.00006 1.91336 A6 1.88762 -0.00000 -0.00001 0.00001 0.00000 1.88762 A7 2.00053 0.00001 -0.00002 0.00005 0.00003 2.00056 A8 2.18030 -0.00000 0.00001 -0.00006 -0.00004 2.18025 A9 2.10232 -0.00001 0.00000 0.00001 0.00001 2.10234 A10 2.16587 -0.00002 0.00003 -0.00003 -0.00000 2.16587 A11 2.04644 0.00001 0.00001 -0.00014 -0.00014 2.04630 A12 2.05150 0.00001 -0.00000 -0.00007 -0.00007 2.05143 A13 2.08896 0.00001 -0.00001 -0.00005 -0.00006 2.08891 A14 2.14245 -0.00000 0.00001 0.00005 0.00006 2.14251 A15 2.05031 -0.00001 -0.00001 -0.00000 -0.00001 2.05029 A16 2.15919 0.00000 0.00000 0.00002 0.00002 2.15922 A17 2.06613 -0.00000 0.00001 -0.00006 -0.00005 2.06608 A18 2.05765 -0.00000 -0.00001 0.00005 0.00003 2.05768 A19 2.09748 -0.00000 -0.00000 -0.00001 -0.00001 2.09747 A20 2.08045 -0.00001 -0.00001 0.00002 0.00001 2.08046 A21 2.10525 0.00001 0.00001 -0.00001 0.00000 2.10525 A22 2.07207 0.00001 -0.00000 0.00001 0.00001 2.07209 A23 2.14124 0.00000 0.00000 0.00001 0.00002 2.14126 A24 2.06873 -0.00001 -0.00000 -0.00003 -0.00004 2.06870 A25 2.07498 -0.00001 -0.00000 0.00003 0.00003 2.07501 A26 1.97575 0.00002 -0.00001 0.00016 0.00014 1.97589 A27 1.82556 -0.00001 0.00001 -0.00023 -0.00022 1.82534 A28 1.97083 -0.00001 0.00000 0.00004 0.00004 1.97087 A29 1.83680 0.00000 0.00001 -0.00015 -0.00014 1.83666 A30 1.73094 0.00001 -0.00000 0.00010 0.00010 1.73104 A31 2.09416 0.00001 0.00001 -0.00002 -0.00001 2.09415 A32 2.12279 -0.00001 -0.00002 0.00001 -0.00001 2.12278 A33 2.06599 0.00000 0.00001 0.00001 0.00002 2.06601 A34 2.00793 0.00002 -0.00001 0.00006 0.00005 2.00798 A35 2.02138 -0.00001 0.00000 -0.00001 -0.00001 2.02137 A36 2.25322 -0.00001 0.00000 -0.00004 -0.00003 2.25319 D1 3.01491 -0.00000 0.00084 0.00008 0.00093 3.01584 D2 -0.13630 0.00000 0.00089 0.00025 0.00114 -0.13517 D3 -1.18471 -0.00000 0.00094 0.00008 0.00102 -1.18369 D4 1.94726 0.00000 0.00098 0.00025 0.00123 1.94849 D5 0.90727 0.00000 0.00092 0.00014 0.00107 0.90833 D6 -2.24394 0.00000 0.00097 0.00031 0.00127 -2.24267 D7 3.03944 -0.00000 0.00014 -0.00026 -0.00012 3.03931 D8 0.11374 0.00001 -0.00004 0.00109 0.00105 0.11479 D9 -0.09301 -0.00001 0.00009 -0.00042 -0.00032 -0.09333 D10 -3.01870 0.00001 -0.00009 0.00094 0.00085 -3.01786 D11 -2.71677 -0.00000 -0.00014 -0.00015 -0.00029 -2.71707 D12 0.48456 0.00000 -0.00015 -0.00001 -0.00016 0.48440 D13 0.20835 -0.00002 0.00004 -0.00151 -0.00147 0.20688 D14 -2.87350 -0.00001 0.00004 -0.00138 -0.00134 -2.87484 D15 -3.14031 0.00001 -0.00001 0.00034 0.00033 -3.13998 D16 -0.02130 0.00001 -0.00001 0.00033 0.00032 -0.02098 D17 -0.05534 0.00000 -0.00001 0.00022 0.00021 -0.05514 D18 3.06366 0.00001 -0.00000 0.00020 0.00020 3.06386 D19 -3.02974 -0.00001 0.00001 -0.00039 -0.00038 -3.03012 D20 0.08782 -0.00001 0.00000 -0.00055 -0.00055 0.08727 D21 0.17035 -0.00001 0.00000 -0.00026 -0.00025 0.17010 D22 -2.99528 -0.00001 -0.00000 -0.00041 -0.00042 -2.99569 D23 -0.01413 0.00000 0.00001 -0.00004 -0.00003 -0.01416 D24 3.12697 -0.00000 0.00001 -0.00010 -0.00010 3.12688 D25 -3.13324 -0.00000 0.00001 -0.00002 -0.00002 -3.13326 D26 0.00787 -0.00000 0.00000 -0.00009 -0.00008 0.00778 D27 -0.03444 -0.00000 -0.00001 -0.00010 -0.00010 -0.03454 D28 -3.12403 0.00000 -0.00002 0.00008 0.00005 -3.12398 D29 3.10765 0.00000 -0.00001 -0.00003 -0.00003 3.10762 D30 0.01805 0.00000 -0.00002 0.00014 0.00012 0.01817 D31 0.14770 -0.00000 0.00000 0.00006 0.00006 0.14776 D32 2.52294 -0.00001 -0.00002 0.00034 0.00033 2.52327 D33 -1.89428 0.00001 -0.00002 0.00040 0.00039 -1.89389 D34 -3.04370 -0.00001 0.00002 -0.00011 -0.00009 -3.04379 D35 -0.66846 -0.00001 -0.00000 0.00018 0.00018 -0.66828 D36 1.19751 0.00001 -0.00000 0.00024 0.00024 1.19775 D37 -0.21973 0.00001 -0.00000 0.00013 0.00013 -0.21960 D38 2.94513 0.00001 0.00001 0.00028 0.00028 2.94541 D39 -2.59697 -0.00000 0.00002 -0.00021 -0.00019 -2.59716 D40 0.56788 -0.00000 0.00003 -0.00006 -0.00003 0.56785 D41 1.81633 -0.00001 0.00002 -0.00026 -0.00024 1.81609 D42 -1.30200 -0.00001 0.00003 -0.00011 -0.00009 -1.30208 D43 0.43352 0.00000 0.00005 -0.00025 -0.00020 0.43332 D44 -2.74314 0.00000 0.00005 -0.00022 -0.00017 -2.74332 D45 2.85527 -0.00000 0.00003 0.00001 0.00004 2.85531 D46 -0.32140 -0.00000 0.00003 0.00005 0.00007 -0.32133 D47 -1.49163 -0.00000 0.00004 -0.00009 -0.00006 -1.49168 D48 1.61489 -0.00000 0.00004 -0.00006 -0.00002 1.61487 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-4.865405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042218 -0.068134 -0.052536 2 6 0 0.004260 -0.274036 1.436046 3 7 0 1.190991 0.170733 2.053829 4 6 0 1.395173 0.184416 3.423663 5 6 0 2.335419 1.078429 3.981817 6 6 0 2.611042 1.162429 5.358603 7 6 0 1.944754 0.365593 6.240293 8 6 0 0.912651 -0.540694 5.729492 9 6 0 0.762479 -0.696705 4.284309 10 1 0 0.134642 -1.494366 3.916914 11 7 0 0.850356 -1.923540 6.511365 12 8 0 1.270537 -1.890565 7.641718 13 8 0 0.358639 -2.844213 5.910349 14 1 0 -0.047700 -0.096507 6.077238 15 1 0 2.112983 0.407634 7.308413 16 1 0 3.356981 1.865572 5.705863 17 1 0 2.893874 1.725207 3.311376 18 1 0 1.852035 0.672847 1.478002 19 8 0 -0.881574 -0.766397 2.094269 20 1 0 -0.930826 -0.554921 -0.445228 21 1 0 -0.089914 0.999355 -0.285196 22 1 0 0.846368 -0.482168 -0.534615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503473 0.000000 3 N 2.452475 1.409895 0.000000 4 C 3.770124 2.468894 1.385035 0.000000 5 C 4.821179 3.707346 2.418836 1.412394 0.000000 6 C 6.150976 4.923941 3.731158 2.485728 1.406614 7 C 6.613310 5.220673 4.258240 2.875460 2.400305 8 C 5.879366 4.396585 3.754211 2.464845 2.774923 9 C 4.455431 2.977608 2.431278 1.384698 2.390971 10 H 4.221605 2.767835 2.712842 2.156512 3.386282 11 N 6.879245 5.403296 4.936764 3.778122 4.197123 12 O 8.015368 6.536589 5.956491 4.702453 4.831539 13 O 6.589636 5.172116 4.965426 4.053469 4.797293 14 H 6.129843 4.644877 4.218246 3.033523 3.383862 15 H 7.684714 6.276630 5.340117 3.956812 3.400836 16 H 6.960814 5.835238 4.571799 3.447233 2.153025 17 H 4.811716 3.982926 2.626333 2.152383 1.086133 18 H 2.545545 2.076685 1.010285 2.057397 2.582101 19 O 2.408497 1.208461 2.274944 2.802661 4.161161 20 H 1.086643 2.119546 3.357673 4.574408 5.738895 21 H 1.093589 2.143143 2.792556 4.077406 4.908757 22 H 1.092432 2.153130 2.691670 4.051356 5.005087 6 7 8 9 10 6 C 0.000000 7 C 1.362448 0.000000 8 C 2.433664 1.465438 0.000000 9 C 2.833314 2.520341 1.461316 0.000000 10 H 3.907632 3.483395 2.190942 1.079547 0.000000 11 N 3.735248 2.551728 1.589801 2.544135 2.725365 12 O 4.041081 2.740220 2.367877 3.599391 3.914256 13 O 4.629355 3.595480 2.376098 2.723763 2.417860 14 H 3.028245 2.051827 1.113778 2.056993 2.579585 15 H 2.149311 1.082105 2.198435 3.491222 4.362764 16 H 1.082324 2.128366 3.430077 3.913760 4.987283 17 H 2.141927 3.365700 3.860938 3.369733 4.283187 18 H 3.984324 4.773092 4.519988 3.307289 3.687078 19 O 5.155057 5.143835 4.060177 2.739351 2.210128 20 H 7.012744 7.335700 6.444050 5.025526 4.587599 21 H 6.258931 6.864658 6.289146 4.948087 4.891502 22 H 6.367794 6.915528 6.264732 4.824427 4.620304 11 12 13 14 15 11 N 0.000000 12 O 1.206374 0.000000 13 O 1.204427 2.176842 0.000000 14 H 2.081590 2.721027 2.782599 0.000000 15 H 2.768373 2.470329 3.950547 2.537420 0.000000 16 H 4.614041 4.712679 5.586945 3.947091 2.498256 17 H 5.265857 5.870340 5.836239 4.429615 4.280432 18 H 5.751463 6.700792 5.851978 5.035263 5.842270 19 O 4.883574 6.055537 4.518619 4.124093 6.126420 20 H 7.310261 8.486969 6.877277 6.597926 8.385120 21 H 7.457925 8.546252 7.304724 6.456257 7.928795 22 H 7.191899 8.307583 6.881476 6.683165 7.994320 16 17 18 19 20 16 H 0.000000 17 H 2.442896 0.000000 18 H 4.643518 2.356724 0.000000 19 O 6.159239 4.684383 3.150210 0.000000 20 H 7.879086 5.825752 3.598687 2.548763 0.000000 21 H 6.965932 4.729184 2.643226 3.066994 1.774406 22 H 7.124509 4.884305 2.529043 3.158734 1.780927 21 22 21 H 0.000000 22 H 1.770238 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305860 -0.481866 -0.153744 2 6 0 -2.824723 -0.547052 0.096091 3 7 0 -2.100769 0.569670 -0.369340 4 6 0 -0.749281 0.768901 -0.141067 5 6 0 -0.220650 2.078325 -0.169639 6 6 0 1.136447 2.377334 0.048180 7 6 0 2.022491 1.378929 0.320901 8 6 0 1.524731 0.004529 0.424679 9 6 0 0.140080 -0.275008 0.050451 10 1 0 -0.166696 -1.305346 -0.048112 11 7 0 2.547635 -1.076232 -0.134866 12 8 0 3.705381 -0.737342 -0.124167 13 8 0 2.066991 -2.127440 -0.473375 14 1 0 1.588637 -0.235671 1.510369 15 1 0 3.071564 1.564345 0.510684 16 1 0 1.465280 3.407162 -0.004254 17 1 0 -0.893104 2.901764 -0.391988 18 1 0 -2.633533 1.348939 -0.729310 19 8 0 -2.256739 -1.455838 0.654553 20 1 0 -4.749292 -1.434635 0.122648 21 1 0 -4.756986 0.308889 0.452168 22 1 0 -4.518408 -0.269089 -1.203962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4738026 0.4812526 0.3746985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3709012202 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000003 0.000006 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(RB3LYP) = -645.242089311 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0037 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 0.000005670 0.000000069 0.000005026 2 6 -0.000063622 -0.000020168 0.000001502 3 7 0.000048084 -0.000012237 0.000021944 4 6 0.000007082 0.000030930 -0.000023572 5 6 -0.000020758 -0.000029592 -0.000038172 6 6 0.000004837 -0.000000941 0.000043591 7 6 0.000013094 0.000016737 -0.000016292 8 6 -0.000026983 -0.000012161 0.000023145 9 6 0.000006289 0.000000932 0.000017098 10 1 -0.000003096 0.000001762 -0.000008231 11 7 0.000021229 -0.000004833 0.000042405 12 8 -0.000014536 -0.000001425 -0.000037520 13 8 -0.000003883 -0.000004737 -0.000005087 14 1 0.000008457 0.000004397 -0.000005865 15 1 -0.000004008 -0.000005360 0.000004863 16 1 0.000001250 0.000004290 -0.000008015 17 1 -0.000001269 0.000008550 0.000002873 18 1 -0.000004440 0.000011445 0.000000278 19 8 0.000023916 0.000011483 -0.000015993 20 1 -0.000000730 -0.000001787 -0.000001122 21 1 0.000000748 0.000002875 -0.000000257 22 1 0.000002667 -0.000000230 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063622 RMS 0.000018135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040046 RMS 0.000008515 Search for a local minimum. Step number 32 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -6.45D-08 DEPred=-4.87D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.91D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00004 0.00104 0.00215 0.00445 0.00708 Eigenvalues --- 0.01227 0.01609 0.01737 0.01959 0.02012 Eigenvalues --- 0.02442 0.02510 0.02769 0.03220 0.03789 Eigenvalues --- 0.04336 0.06932 0.07124 0.07231 0.07387 Eigenvalues --- 0.14455 0.14832 0.15875 0.15958 0.15997 Eigenvalues --- 0.16003 0.16034 0.16130 0.16408 0.18663 Eigenvalues --- 0.21434 0.21882 0.23119 0.23409 0.23901 Eigenvalues --- 0.24608 0.25458 0.27016 0.29535 0.30459 Eigenvalues --- 0.31248 0.32123 0.32182 0.32209 0.32278 Eigenvalues --- 0.32882 0.33247 0.33406 0.34789 0.35838 Eigenvalues --- 0.40485 0.44551 0.47303 0.50178 0.52444 Eigenvalues --- 0.53336 0.65857 0.91417 0.96447 1.01005 Eigenvalue 1 is 4.39D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43397 0.42967 0.40766 0.40335 0.39425 D1 D7 A3 A2 D8 1 0.36794 0.04661 -0.03215 0.03188 0.03123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.22182383D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59003 -0.48531 -0.10472 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063906 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 -0.00000 0.00000 -0.00000 2.84115 R2 2.05346 0.00000 0.00001 -0.00000 0.00001 2.05346 R3 2.06658 0.00000 0.00001 0.00001 0.00001 2.06660 R4 2.06440 0.00000 -0.00001 0.00001 -0.00000 2.06439 R5 2.66432 0.00004 0.00001 0.00008 0.00009 2.66440 R6 2.28366 -0.00003 0.00001 -0.00004 -0.00003 2.28363 R7 2.61734 -0.00001 -0.00001 -0.00003 -0.00004 2.61730 R8 1.90916 0.00000 0.00000 0.00000 0.00001 1.90917 R9 2.66904 -0.00002 0.00008 -0.00005 0.00003 2.66907 R10 2.61670 0.00001 -0.00002 0.00004 0.00002 2.61672 R11 2.65812 0.00003 -0.00005 0.00006 0.00001 2.65812 R12 2.05249 0.00000 -0.00000 0.00001 0.00001 2.05250 R13 2.57465 -0.00000 -0.00002 -0.00000 -0.00002 2.57463 R14 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R15 2.76928 0.00001 -0.00002 0.00002 0.00000 2.76928 R16 2.04488 0.00000 0.00000 0.00001 0.00001 2.04489 R17 2.76149 0.00001 0.00002 -0.00000 0.00002 2.76150 R18 3.00429 0.00001 -0.00008 0.00011 0.00003 3.00432 R19 2.10474 -0.00001 0.00003 -0.00003 -0.00000 2.10473 R20 2.04005 0.00000 -0.00000 0.00001 0.00001 2.04006 R21 2.27972 -0.00004 0.00002 -0.00005 -0.00003 2.27969 R22 2.27604 0.00001 -0.00001 0.00000 -0.00000 2.27603 A1 1.89835 -0.00000 -0.00002 0.00000 -0.00002 1.89833 A2 1.92375 -0.00000 -0.00004 -0.00003 -0.00007 1.92368 A3 1.93892 0.00000 0.00009 0.00002 0.00011 1.93903 A4 1.90152 0.00000 -0.00007 0.00002 -0.00005 1.90147 A5 1.91336 -0.00000 0.00002 0.00001 0.00003 1.91340 A6 1.88762 -0.00000 0.00002 -0.00001 0.00000 1.88762 A7 2.00056 -0.00001 0.00005 -0.00009 -0.00004 2.00052 A8 2.18025 0.00001 -0.00005 0.00006 0.00001 2.18026 A9 2.10234 0.00000 0.00000 0.00003 0.00003 2.10237 A10 2.16587 0.00000 -0.00006 0.00013 0.00007 2.16594 A11 2.04630 -0.00000 -0.00009 -0.00002 -0.00011 2.04619 A12 2.05143 -0.00000 -0.00004 -0.00004 -0.00008 2.05135 A13 2.08891 0.00000 -0.00002 -0.00003 -0.00005 2.08885 A14 2.14251 0.00000 0.00001 0.00007 0.00008 2.14259 A15 2.05029 -0.00001 0.00001 -0.00005 -0.00004 2.05026 A16 2.15922 0.00000 0.00000 0.00003 0.00003 2.15925 A17 2.06608 0.00000 -0.00005 0.00004 -0.00001 2.06607 A18 2.05768 -0.00001 0.00004 -0.00007 -0.00003 2.05765 A19 2.09747 -0.00000 -0.00001 -0.00000 -0.00001 2.09746 A20 2.08046 -0.00001 0.00003 -0.00006 -0.00003 2.08043 A21 2.10525 0.00001 -0.00002 0.00006 0.00004 2.10530 A22 2.07209 0.00000 0.00001 -0.00000 0.00001 2.07209 A23 2.14126 0.00001 0.00000 0.00003 0.00003 2.14129 A24 2.06870 -0.00001 -0.00002 -0.00002 -0.00004 2.06866 A25 2.07501 -0.00001 0.00002 -0.00003 -0.00000 2.07501 A26 1.97589 0.00001 0.00011 -0.00004 0.00007 1.97596 A27 1.82534 -0.00000 -0.00015 0.00005 -0.00010 1.82524 A28 1.97087 -0.00000 0.00002 -0.00001 0.00000 1.97087 A29 1.83666 0.00000 -0.00010 0.00006 -0.00004 1.83662 A30 1.73104 0.00000 0.00006 0.00000 0.00007 1.73110 A31 2.09415 0.00001 -0.00002 0.00005 0.00003 2.09418 A32 2.12278 -0.00001 0.00003 -0.00010 -0.00007 2.12271 A33 2.06601 0.00000 -0.00000 0.00004 0.00004 2.06604 A34 2.00798 0.00000 0.00004 -0.00002 0.00002 2.00800 A35 2.02137 -0.00000 -0.00001 -0.00001 -0.00002 2.02135 A36 2.25319 0.00000 -0.00003 0.00004 0.00001 2.25319 D1 3.01584 -0.00000 -0.00106 -0.00003 -0.00109 3.01475 D2 -0.13517 0.00000 -0.00103 -0.00007 -0.00110 -0.13626 D3 -1.18369 -0.00000 -0.00119 -0.00002 -0.00121 -1.18490 D4 1.94849 0.00000 -0.00115 -0.00007 -0.00122 1.94728 D5 0.90833 -0.00000 -0.00113 -0.00005 -0.00118 0.90715 D6 -2.24267 0.00000 -0.00110 -0.00010 -0.00119 -2.24386 D7 3.03931 -0.00000 -0.00034 0.00004 -0.00029 3.03902 D8 0.11479 0.00000 0.00070 -0.00031 0.00039 0.11518 D9 -0.09333 -0.00000 -0.00037 0.00008 -0.00029 -0.09361 D10 -3.01786 0.00000 0.00067 -0.00027 0.00040 -3.01746 D11 -2.71707 -0.00000 0.00010 -0.00057 -0.00047 -2.71754 D12 0.48440 0.00000 0.00019 -0.00054 -0.00035 0.48405 D13 0.20688 -0.00001 -0.00095 -0.00021 -0.00116 0.20572 D14 -2.87484 -0.00001 -0.00086 -0.00018 -0.00104 -2.87588 D15 -3.13998 0.00000 0.00022 0.00003 0.00025 -3.13972 D16 -0.02098 0.00001 0.00021 0.00008 0.00028 -0.02070 D17 -0.05514 0.00000 0.00014 0.00000 0.00014 -0.05499 D18 3.06386 0.00000 0.00012 0.00005 0.00017 3.06403 D19 -3.03012 -0.00000 -0.00024 -0.00007 -0.00031 -3.03043 D20 0.08727 -0.00000 -0.00032 -0.00012 -0.00045 0.08683 D21 0.17010 -0.00000 -0.00016 -0.00003 -0.00019 0.16991 D22 -2.99569 -0.00000 -0.00024 -0.00009 -0.00033 -2.99602 D23 -0.01416 0.00000 -0.00004 0.00006 0.00003 -0.01413 D24 3.12688 0.00000 -0.00007 0.00004 -0.00004 3.12684 D25 -3.13326 -0.00000 -0.00002 0.00002 -0.00000 -3.13326 D26 0.00778 -0.00000 -0.00006 -0.00001 -0.00007 0.00772 D27 -0.03454 -0.00000 -0.00005 -0.00009 -0.00013 -0.03467 D28 -3.12398 -0.00000 0.00008 -0.00014 -0.00006 -3.12405 D29 3.10762 -0.00000 -0.00001 -0.00006 -0.00007 3.10755 D30 0.01817 -0.00000 0.00011 -0.00011 -0.00000 0.01817 D31 0.14776 -0.00000 0.00003 0.00005 0.00008 0.14784 D32 2.52327 -0.00000 0.00022 -0.00006 0.00017 2.52343 D33 -1.89389 0.00000 0.00026 -0.00005 0.00022 -1.89368 D34 -3.04379 -0.00000 -0.00009 0.00010 0.00002 -3.04377 D35 -0.66828 -0.00000 0.00011 -0.00001 0.00010 -0.66818 D36 1.19775 0.00000 0.00014 0.00001 0.00015 1.19790 D37 -0.21960 0.00000 0.00008 0.00001 0.00008 -0.21952 D38 2.94541 0.00000 0.00015 0.00006 0.00022 2.94563 D39 -2.59716 -0.00000 -0.00015 0.00013 -0.00003 -2.59719 D40 0.56785 0.00000 -0.00008 0.00018 0.00011 0.56796 D41 1.81609 -0.00000 -0.00018 0.00010 -0.00008 1.81600 D42 -1.30208 -0.00000 -0.00010 0.00015 0.00005 -1.30203 D43 0.43332 0.00000 -0.00021 0.00008 -0.00014 0.43318 D44 -2.74332 0.00000 -0.00019 0.00007 -0.00012 -2.74344 D45 2.85531 -0.00000 -0.00003 -0.00003 -0.00006 2.85525 D46 -0.32133 -0.00000 -0.00001 -0.00004 -0.00005 -0.32138 D47 -1.49168 0.00000 -0.00011 0.00003 -0.00008 -1.49176 D48 1.61487 -0.00000 -0.00009 0.00002 -0.00006 1.61481 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.109640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042076 -0.068136 -0.052627 2 6 0 0.004363 -0.274418 1.435902 3 7 0 1.190937 0.170658 2.053866 4 6 0 1.395020 0.184423 3.423693 5 6 0 2.335441 1.078321 3.981774 6 6 0 2.611275 1.162267 5.358526 7 6 0 1.945053 0.365463 6.240276 8 6 0 0.912685 -0.540607 5.729625 9 6 0 0.762234 -0.696536 4.284454 10 1 0 0.134022 -1.493927 3.917100 11 7 0 0.850098 -1.923466 6.511487 12 8 0 1.270523 -1.890677 7.641738 13 8 0 0.357956 -2.843948 5.910530 14 1 0 -0.047467 -0.096084 6.077481 15 1 0 2.113456 0.407395 7.308378 16 1 0 3.357368 1.865313 5.705652 17 1 0 2.893861 1.725087 3.311286 18 1 0 1.851591 0.673459 1.478184 19 8 0 -0.881321 -0.767271 2.093929 20 1 0 -0.929896 -0.556102 -0.445649 21 1 0 -0.091391 0.999371 -0.284899 22 1 0 0.847221 -0.480616 -0.534721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 N 2.452480 1.409940 0.000000 4 C 3.770124 2.468962 1.385014 0.000000 5 C 4.821135 3.707464 2.418795 1.412409 0.000000 6 C 6.150995 4.924127 3.731143 2.485766 1.406619 7 C 6.613420 5.220894 4.258247 2.875492 2.400292 8 C 5.879561 4.396812 3.754267 2.464881 2.774913 9 C 4.455566 2.977717 2.431323 1.384708 2.390965 10 H 4.221684 2.767734 2.712849 2.156484 3.386279 11 N 6.879376 5.403349 4.936792 3.778175 4.197192 12 O 8.015474 6.536654 5.956488 4.702493 4.831598 13 O 6.589719 5.172021 4.965437 4.053503 4.797368 14 H 6.130174 4.645292 4.218326 3.033487 3.383706 15 H 7.684845 6.276872 5.340130 3.956848 3.400841 16 H 6.960764 5.835397 4.571742 3.447251 2.153009 17 H 4.811579 3.982999 2.626272 2.152395 1.086136 18 H 2.545451 2.076659 1.010288 2.057333 2.581857 19 O 2.408490 1.208444 2.274988 2.802806 4.161457 20 H 1.086646 2.119533 3.357631 4.574431 5.738975 21 H 1.093597 2.143097 2.793018 4.077648 4.909200 22 H 1.092430 2.153203 2.691297 4.051099 5.004379 6 7 8 9 10 6 C 0.000000 7 C 1.362436 0.000000 8 C 2.433660 1.465439 0.000000 9 C 2.833325 2.520346 1.461324 0.000000 10 H 3.907666 3.483434 2.190978 1.079552 0.000000 11 N 3.735346 2.551799 1.589819 2.544161 2.725457 12 O 4.041181 2.740302 2.367892 3.599401 3.914330 13 O 4.629461 3.595543 2.376096 2.723774 2.417947 14 H 3.028077 2.051746 1.113776 2.056965 2.579564 15 H 2.149321 1.082109 2.198413 3.491215 4.362792 16 H 1.082324 2.128381 3.430087 3.913770 4.987321 17 H 2.141918 3.365679 3.860931 3.369740 4.283196 18 H 3.984107 4.772957 4.519983 3.307376 3.687264 19 O 5.155476 5.144286 4.060557 2.739467 2.209729 20 H 7.012926 7.335953 6.444327 5.025624 4.587484 21 H 6.259327 6.864900 6.289212 4.948106 4.891230 22 H 6.367206 6.915322 6.264975 4.824758 4.621056 11 12 13 14 15 11 N 0.000000 12 O 1.206358 0.000000 13 O 1.204425 2.176828 0.000000 14 H 2.081660 2.721132 2.782624 0.000000 15 H 2.768397 2.470384 3.950568 2.537358 0.000000 16 H 4.614176 4.712835 5.587091 3.946927 2.498314 17 H 5.265946 5.870416 5.836348 4.429436 4.280431 18 H 5.751621 6.700883 5.852247 5.035092 5.842134 19 O 4.883587 6.055631 4.518279 4.124863 6.126909 20 H 7.310253 8.486976 6.877050 6.598600 8.385419 21 H 7.457898 8.546271 7.304543 6.456146 7.929038 22 H 7.192418 8.307944 6.882295 6.683528 7.994131 16 17 18 19 20 16 H 0.000000 17 H 2.442845 0.000000 18 H 4.643207 2.356377 0.000000 19 O 6.159670 4.684635 3.150183 0.000000 20 H 7.879238 5.825762 3.598558 2.548805 0.000000 21 H 6.966383 4.729792 2.643834 3.066567 1.774381 22 H 7.123657 4.883199 2.528326 3.159087 1.780948 21 22 21 H 0.000000 22 H 1.770244 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305945 -0.481606 -0.153654 2 6 0 -2.824776 -0.547165 0.095883 3 7 0 -2.100746 0.569735 -0.369139 4 6 0 -0.749282 0.768920 -0.140803 5 6 0 -0.220642 2.078354 -0.169507 6 6 0 1.136490 2.377406 0.048063 7 6 0 2.022594 1.379029 0.320630 8 6 0 1.524863 0.004639 0.424682 9 6 0 0.140129 -0.274949 0.050771 10 1 0 -0.166759 -1.305295 -0.047412 11 7 0 2.547653 -1.076286 -0.134806 12 8 0 3.705392 -0.737416 -0.124464 13 8 0 2.066909 -2.127569 -0.472931 14 1 0 1.588899 -0.235269 1.510426 15 1 0 3.071718 1.564430 0.510169 16 1 0 1.465260 3.407247 -0.004508 17 1 0 -0.893142 2.901791 -0.391738 18 1 0 -2.633590 1.349341 -0.728267 19 8 0 -2.256839 -1.456310 0.653773 20 1 0 -4.749309 -1.434829 0.121292 21 1 0 -4.756956 0.308122 0.453696 22 1 0 -4.518748 -0.267076 -1.203461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4737479 0.4812521 0.3746778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3646111355 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000002 0.000006 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(RB3LYP) = -645.242089338 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0037 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 0.000003788 0.000000517 0.000001691 2 6 -0.000042306 -0.000014590 0.000000016 3 7 0.000023381 0.000001948 0.000012490 4 6 0.000019342 0.000025503 -0.000007389 5 6 -0.000020541 -0.000025369 -0.000032819 6 6 0.000008326 0.000006036 0.000019951 7 6 0.000001266 -0.000000070 0.000003316 8 6 -0.000020347 -0.000003824 0.000007370 9 6 0.000003030 -0.000003095 0.000015933 10 1 0.000000932 -0.000000223 -0.000004155 11 7 0.000014802 0.000003033 0.000022307 12 8 -0.000006520 0.000003155 -0.000018878 13 8 -0.000005423 -0.000007132 -0.000006461 14 1 0.000003163 -0.000000872 -0.000001413 15 1 -0.000000178 -0.000004209 0.000002634 16 1 -0.000000162 0.000003537 -0.000004349 17 1 0.000000619 0.000005240 0.000003527 18 1 -0.000000727 0.000002760 0.000000874 19 8 0.000016250 0.000007910 -0.000012764 20 1 0.000000088 -0.000000840 -0.000002256 21 1 0.000000247 0.000000972 0.000001034 22 1 0.000000969 -0.000000386 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042306 RMS 0.000011750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027406 RMS 0.000005967 Search for a local minimum. Step number 33 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.76D-08 DEPred=-2.11D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.52D-03 DXMaxT set to 1.22D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 -1 0 1 1 0 Eigenvalues --- 0.00005 0.00103 0.00208 0.00447 0.00671 Eigenvalues --- 0.01233 0.01613 0.01740 0.01951 0.02016 Eigenvalues --- 0.02440 0.02485 0.02769 0.03206 0.03793 Eigenvalues --- 0.04296 0.06930 0.07125 0.07228 0.07396 Eigenvalues --- 0.14084 0.14442 0.15624 0.15898 0.15984 Eigenvalues --- 0.15997 0.16020 0.16126 0.16484 0.18795 Eigenvalues --- 0.21076 0.21875 0.22734 0.23310 0.23870 Eigenvalues --- 0.24626 0.25380 0.27079 0.29569 0.30435 Eigenvalues --- 0.31186 0.32172 0.32186 0.32210 0.32366 Eigenvalues --- 0.32879 0.33244 0.33407 0.34764 0.35754 Eigenvalues --- 0.39275 0.44550 0.47065 0.50232 0.51922 Eigenvalues --- 0.52957 0.63242 0.91284 0.93853 0.99873 Eigenvalue 1 is 4.70D-05 Eigenvector: D4 D6 D3 D5 D2 1 0.43441 0.42992 0.40756 0.40306 0.39464 D1 D7 D8 A3 A2 1 0.36779 0.04430 0.03545 -0.03220 0.03190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.82895639D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08702 0.11847 -0.20549 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019627 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 -0.00000 0.00000 0.00000 2.84115 R2 2.05346 0.00000 0.00000 0.00000 0.00000 2.05347 R3 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 R4 2.06439 0.00000 0.00000 0.00000 0.00000 2.06440 R5 2.66440 0.00003 0.00002 0.00006 0.00007 2.66447 R6 2.28363 -0.00002 -0.00000 -0.00003 -0.00003 2.28360 R7 2.61730 -0.00000 -0.00001 -0.00001 -0.00002 2.61728 R8 1.90917 0.00000 0.00000 -0.00000 0.00000 1.90917 R9 2.66907 -0.00002 0.00002 -0.00005 -0.00002 2.66904 R10 2.61672 0.00001 -0.00000 0.00003 0.00003 2.61675 R11 2.65812 0.00002 -0.00001 0.00004 0.00003 2.65816 R12 2.05250 0.00000 0.00000 0.00000 0.00000 2.05251 R13 2.57463 0.00001 -0.00001 0.00001 0.00000 2.57463 R14 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 R15 2.76928 0.00001 -0.00000 0.00002 0.00002 2.76929 R16 2.04489 0.00000 0.00000 0.00000 0.00001 2.04490 R17 2.76150 0.00000 0.00001 -0.00000 0.00000 2.76151 R18 3.00432 -0.00000 -0.00001 0.00005 0.00004 3.00436 R19 2.10473 -0.00000 0.00000 -0.00002 -0.00001 2.10472 R20 2.04006 0.00000 0.00000 0.00000 0.00001 2.04006 R21 2.27969 -0.00002 -0.00000 -0.00003 -0.00003 2.27966 R22 2.27603 0.00001 -0.00000 0.00001 0.00000 2.27604 A1 1.89833 0.00000 -0.00001 0.00001 0.00001 1.89834 A2 1.92368 -0.00000 0.00002 -0.00002 0.00001 1.92369 A3 1.93903 0.00000 -0.00001 -0.00000 -0.00001 1.93902 A4 1.90147 0.00000 -0.00000 0.00001 0.00001 1.90148 A5 1.91340 -0.00000 -0.00001 -0.00000 -0.00001 1.91338 A6 1.88762 0.00000 0.00000 -0.00000 -0.00000 1.88762 A7 2.00052 -0.00001 0.00000 -0.00004 -0.00004 2.00048 A8 2.18026 0.00000 -0.00001 0.00003 0.00003 2.18029 A9 2.10237 0.00000 0.00001 0.00001 0.00002 2.10238 A10 2.16594 0.00001 0.00001 0.00006 0.00007 2.16601 A11 2.04619 -0.00000 -0.00004 -0.00001 -0.00005 2.04614 A12 2.05135 -0.00000 -0.00002 -0.00002 -0.00004 2.05130 A13 2.08885 -0.00000 -0.00002 -0.00000 -0.00002 2.08884 A14 2.14259 0.00000 0.00002 0.00003 0.00005 2.14264 A15 2.05026 -0.00000 -0.00001 -0.00002 -0.00003 2.05023 A16 2.15925 0.00000 0.00001 0.00001 0.00002 2.15927 A17 2.06607 0.00000 -0.00001 0.00003 0.00002 2.06610 A18 2.05765 -0.00001 0.00000 -0.00005 -0.00004 2.05761 A19 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A20 2.08043 -0.00001 -0.00000 -0.00004 -0.00004 2.08039 A21 2.10530 0.00001 0.00000 0.00004 0.00004 2.10534 A22 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A23 2.14129 0.00000 0.00001 0.00002 0.00002 2.14131 A24 2.06866 -0.00000 -0.00001 -0.00001 -0.00002 2.06863 A25 2.07501 -0.00000 0.00001 -0.00002 -0.00002 2.07499 A26 1.97596 -0.00000 0.00004 -0.00003 0.00000 1.97596 A27 1.82524 0.00000 -0.00005 0.00005 -0.00001 1.82523 A28 1.97087 0.00000 0.00001 -0.00002 -0.00001 1.97087 A29 1.83662 0.00000 -0.00003 0.00005 0.00002 1.83663 A30 1.73110 0.00000 0.00003 -0.00000 0.00003 1.73113 A31 2.09418 0.00001 -0.00000 0.00003 0.00003 2.09421 A32 2.12271 -0.00001 -0.00001 -0.00005 -0.00006 2.12265 A33 2.06604 0.00000 0.00001 0.00002 0.00003 2.06607 A34 2.00800 -0.00000 0.00001 -0.00001 -0.00000 2.00799 A35 2.02135 0.00000 -0.00000 -0.00001 -0.00001 2.02134 A36 2.25319 0.00000 -0.00001 0.00002 0.00002 2.25321 D1 3.01475 -0.00000 0.00010 0.00005 0.00015 3.01489 D2 -0.13626 0.00000 0.00014 0.00005 0.00018 -0.13608 D3 -1.18490 -0.00000 0.00010 0.00006 0.00017 -1.18473 D4 1.94728 0.00000 0.00015 0.00006 0.00021 1.94748 D5 0.90715 -0.00000 0.00012 0.00005 0.00016 0.90731 D6 -2.24386 0.00000 0.00016 0.00004 0.00020 -2.24366 D7 3.03902 -0.00000 -0.00005 0.00003 -0.00002 3.03900 D8 0.11518 0.00000 0.00025 -0.00014 0.00011 0.11528 D9 -0.09361 -0.00000 -0.00009 0.00004 -0.00006 -0.09367 D10 -3.01746 0.00000 0.00021 -0.00014 0.00007 -3.01739 D11 -2.71754 0.00000 -0.00010 -0.00020 -0.00030 -2.71784 D12 0.48405 0.00000 -0.00006 -0.00019 -0.00025 0.48380 D13 0.20572 -0.00000 -0.00040 -0.00003 -0.00043 0.20529 D14 -2.87588 -0.00000 -0.00037 -0.00002 -0.00038 -2.87626 D15 -3.13972 0.00000 0.00009 0.00000 0.00009 -3.13963 D16 -0.02070 0.00000 0.00009 0.00003 0.00012 -0.02058 D17 -0.05499 0.00000 0.00005 -0.00001 0.00005 -0.05494 D18 3.06403 0.00000 0.00006 0.00002 0.00008 3.06411 D19 -3.03043 0.00000 -0.00011 -0.00001 -0.00012 -3.03055 D20 0.08683 0.00000 -0.00015 -0.00002 -0.00017 0.08666 D21 0.16991 0.00000 -0.00007 0.00000 -0.00007 0.16984 D22 -2.99602 0.00000 -0.00011 -0.00001 -0.00012 -2.99614 D23 -0.01413 0.00000 -0.00000 0.00004 0.00003 -0.01410 D24 3.12684 0.00000 -0.00002 0.00002 0.00000 3.12684 D25 -3.13326 -0.00000 -0.00000 0.00000 0.00000 -3.13326 D26 0.00772 -0.00000 -0.00002 -0.00001 -0.00003 0.00768 D27 -0.03467 -0.00000 -0.00003 -0.00005 -0.00008 -0.03476 D28 -3.12405 -0.00000 0.00001 -0.00010 -0.00009 -3.12414 D29 3.10755 -0.00000 -0.00001 -0.00004 -0.00005 3.10750 D30 0.01817 -0.00000 0.00002 -0.00009 -0.00006 0.01811 D31 0.14784 0.00000 0.00002 0.00004 0.00006 0.14790 D32 2.52343 -0.00000 0.00008 -0.00006 0.00002 2.52346 D33 -1.89368 0.00000 0.00010 -0.00005 0.00005 -1.89362 D34 -3.04377 0.00000 -0.00002 0.00009 0.00007 -3.04370 D35 -0.66818 -0.00000 0.00005 -0.00001 0.00004 -0.66814 D36 1.19790 0.00000 0.00006 -0.00000 0.00006 1.19796 D37 -0.21952 -0.00000 0.00003 -0.00002 0.00002 -0.21950 D38 2.94563 -0.00000 0.00008 -0.00001 0.00007 2.94570 D39 -2.59719 0.00000 -0.00004 0.00009 0.00004 -2.59714 D40 0.56796 0.00000 0.00000 0.00009 0.00010 0.56806 D41 1.81600 -0.00000 -0.00006 0.00007 0.00001 1.81602 D42 -1.30203 -0.00000 -0.00001 0.00008 0.00006 -1.30197 D43 0.43318 0.00000 -0.00005 -0.00003 -0.00009 0.43309 D44 -2.74344 0.00000 -0.00005 -0.00005 -0.00010 -2.74354 D45 2.85525 -0.00000 0.00000 -0.00012 -0.00012 2.85512 D46 -0.32138 -0.00000 0.00001 -0.00014 -0.00013 -0.32151 D47 -1.49176 0.00000 -0.00002 -0.00008 -0.00009 -1.49185 D48 1.61481 -0.00000 -0.00001 -0.00009 -0.00010 1.61470 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-5.784821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4099 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0103 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4124 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4066 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3624 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0823 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4654 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0821 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4613 -DE/DX = 0.0 ! ! R18 R(8,11) 1.5898 -DE/DX = 0.0 ! ! R19 R(8,14) 1.1138 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0796 -DE/DX = 0.0 ! ! R21 R(11,12) 1.2064 -DE/DX = 0.0 ! ! R22 R(11,13) 1.2044 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7665 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.2187 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0983 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9463 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.6295 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.1527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6213 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.9199 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.4567 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.0993 -DE/DX = 0.0 ! ! A11 A(2,3,18) 117.2379 -DE/DX = 0.0 ! ! A12 A(4,3,18) 117.5336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6826 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.7615 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.471 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.7158 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.3773 -DE/DX = 0.0 ! ! A18 A(6,5,17) 117.8948 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1756 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.1998 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.6245 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.7223 -DE/DX = 0.0 ! ! A23 A(6,7,15) 122.6869 -DE/DX = 0.0 ! ! A24 A(8,7,15) 118.5252 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.8891 -DE/DX = 0.0 ! ! A26 A(7,8,11) 113.214 -DE/DX = 0.0 ! ! A27 A(7,8,14) 104.5785 -DE/DX = 0.0 ! ! A28 A(9,8,11) 112.9228 -DE/DX = 0.0 ! ! A29 A(9,8,14) 105.2304 -DE/DX = 0.0 ! ! A30 A(11,8,14) 99.185 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.9877 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.6225 -DE/DX = 0.0 ! ! A33 A(8,9,10) 118.3756 -DE/DX = 0.0 ! ! A34 A(8,11,12) 115.0498 -DE/DX = 0.0 ! ! A35 A(8,11,13) 115.8148 -DE/DX = 0.0 ! ! A36 A(12,11,13) 129.0985 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 172.7323 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -7.8073 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -67.8898 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 111.5706 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 51.9758 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -128.5638 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.1231 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 6.5991 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -5.3636 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -172.8876 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -155.7034 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 27.7342 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) 11.7867 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -164.7757 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.8929 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -1.186 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -3.1508 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 175.5561 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -173.6308 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 4.9747 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 9.7351 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -171.6593 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8098 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 179.1547 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) -179.5225 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) 0.4421 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -1.9867 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) -178.9947 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) 178.0493 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 1.0413 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 8.4706 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 144.5821 -DE/DX = 0.0 ! ! D33 D(6,7,8,14) -108.4996 -DE/DX = 0.0 ! ! D34 D(15,7,8,9) -174.3953 -DE/DX = 0.0 ! ! D35 D(15,7,8,11) -38.2839 -DE/DX = 0.0 ! ! D36 D(15,7,8,14) 68.6344 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -12.5774 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 168.7722 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) -148.8079 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 32.5417 -DE/DX = 0.0 ! ! D41 D(14,8,9,4) 104.0494 -DE/DX = 0.0 ! ! D42 D(14,8,9,10) -74.6011 -DE/DX = 0.0 ! ! D43 D(7,8,11,12) 24.8195 -DE/DX = 0.0 ! ! D44 D(7,8,11,13) -157.1876 -DE/DX = 0.0 ! ! D45 D(9,8,11,12) 163.5936 -DE/DX = 0.0 ! ! D46 D(9,8,11,13) -18.4135 -DE/DX = 0.0 ! ! D47 D(14,8,11,12) -85.4714 -DE/DX = 0.0 ! ! D48 D(14,8,11,13) 92.5215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042076 -0.068136 -0.052627 2 6 0 0.004363 -0.274418 1.435902 3 7 0 1.190937 0.170658 2.053866 4 6 0 1.395020 0.184423 3.423693 5 6 0 2.335441 1.078321 3.981774 6 6 0 2.611275 1.162267 5.358526 7 6 0 1.945053 0.365463 6.240276 8 6 0 0.912685 -0.540607 5.729625 9 6 0 0.762234 -0.696536 4.284454 10 1 0 0.134022 -1.493927 3.917100 11 7 0 0.850098 -1.923466 6.511487 12 8 0 1.270523 -1.890677 7.641738 13 8 0 0.357956 -2.843948 5.910530 14 1 0 -0.047467 -0.096084 6.077481 15 1 0 2.113456 0.407395 7.308378 16 1 0 3.357368 1.865313 5.705652 17 1 0 2.893861 1.725087 3.311286 18 1 0 1.851591 0.673459 1.478184 19 8 0 -0.881321 -0.767271 2.093929 20 1 0 -0.929896 -0.556102 -0.445649 21 1 0 -0.091391 0.999371 -0.284899 22 1 0 0.847221 -0.480616 -0.534721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 N 2.452480 1.409940 0.000000 4 C 3.770124 2.468962 1.385014 0.000000 5 C 4.821135 3.707464 2.418795 1.412409 0.000000 6 C 6.150995 4.924127 3.731143 2.485766 1.406619 7 C 6.613420 5.220894 4.258247 2.875492 2.400292 8 C 5.879561 4.396812 3.754267 2.464881 2.774913 9 C 4.455566 2.977717 2.431323 1.384708 2.390965 10 H 4.221684 2.767734 2.712849 2.156484 3.386279 11 N 6.879376 5.403349 4.936792 3.778175 4.197192 12 O 8.015474 6.536654 5.956488 4.702493 4.831598 13 O 6.589719 5.172021 4.965437 4.053503 4.797368 14 H 6.130174 4.645292 4.218326 3.033487 3.383706 15 H 7.684845 6.276872 5.340130 3.956848 3.400841 16 H 6.960764 5.835397 4.571742 3.447251 2.153009 17 H 4.811579 3.982999 2.626272 2.152395 1.086136 18 H 2.545451 2.076659 1.010288 2.057333 2.581857 19 O 2.408490 1.208444 2.274988 2.802806 4.161457 20 H 1.086646 2.119533 3.357631 4.574431 5.738975 21 H 1.093597 2.143097 2.793018 4.077648 4.909200 22 H 1.092430 2.153203 2.691297 4.051099 5.004379 6 7 8 9 10 6 C 0.000000 7 C 1.362436 0.000000 8 C 2.433660 1.465439 0.000000 9 C 2.833325 2.520346 1.461324 0.000000 10 H 3.907666 3.483434 2.190978 1.079552 0.000000 11 N 3.735346 2.551799 1.589819 2.544161 2.725457 12 O 4.041181 2.740302 2.367892 3.599401 3.914330 13 O 4.629461 3.595543 2.376096 2.723774 2.417947 14 H 3.028077 2.051746 1.113776 2.056965 2.579564 15 H 2.149321 1.082109 2.198413 3.491215 4.362792 16 H 1.082324 2.128381 3.430087 3.913770 4.987321 17 H 2.141918 3.365679 3.860931 3.369740 4.283196 18 H 3.984107 4.772957 4.519983 3.307376 3.687264 19 O 5.155476 5.144286 4.060557 2.739467 2.209729 20 H 7.012926 7.335953 6.444327 5.025624 4.587484 21 H 6.259327 6.864900 6.289212 4.948106 4.891230 22 H 6.367206 6.915322 6.264975 4.824758 4.621056 11 12 13 14 15 11 N 0.000000 12 O 1.206358 0.000000 13 O 1.204425 2.176828 0.000000 14 H 2.081660 2.721132 2.782624 0.000000 15 H 2.768397 2.470384 3.950568 2.537358 0.000000 16 H 4.614176 4.712835 5.587091 3.946927 2.498314 17 H 5.265946 5.870416 5.836348 4.429436 4.280431 18 H 5.751621 6.700883 5.852247 5.035092 5.842134 19 O 4.883587 6.055631 4.518279 4.124863 6.126909 20 H 7.310253 8.486976 6.877050 6.598600 8.385419 21 H 7.457898 8.546271 7.304543 6.456146 7.929038 22 H 7.192418 8.307944 6.882295 6.683528 7.994131 16 17 18 19 20 16 H 0.000000 17 H 2.442845 0.000000 18 H 4.643207 2.356377 0.000000 19 O 6.159670 4.684635 3.150183 0.000000 20 H 7.879238 5.825762 3.598558 2.548805 0.000000 21 H 6.966383 4.729792 2.643834 3.066567 1.774381 22 H 7.123657 4.883199 2.528326 3.159087 1.780948 21 22 21 H 0.000000 22 H 1.770244 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305945 -0.481606 -0.153654 2 6 0 -2.824776 -0.547165 0.095883 3 7 0 -2.100746 0.569735 -0.369139 4 6 0 -0.749282 0.768920 -0.140803 5 6 0 -0.220642 2.078354 -0.169507 6 6 0 1.136490 2.377406 0.048063 7 6 0 2.022594 1.379029 0.320630 8 6 0 1.524863 0.004639 0.424682 9 6 0 0.140129 -0.274949 0.050771 10 1 0 -0.166759 -1.305295 -0.047412 11 7 0 2.547653 -1.076286 -0.134806 12 8 0 3.705392 -0.737416 -0.124464 13 8 0 2.066909 -2.127569 -0.472931 14 1 0 1.588899 -0.235269 1.510426 15 1 0 3.071718 1.564430 0.510169 16 1 0 1.465260 3.407247 -0.004508 17 1 0 -0.893142 2.901791 -0.391738 18 1 0 -2.633590 1.349341 -0.728267 19 8 0 -2.256839 -1.456310 0.653773 20 1 0 -4.749309 -1.434829 0.121292 21 1 0 -4.756956 0.308122 0.453696 22 1 0 -4.518748 -0.267076 -1.203461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4737479 0.4812521 0.3746778 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34003 -19.33863 -19.26170 -14.73216 -14.52768 Alpha occ. eigenvalues -- -10.44318 -10.44029 -10.43562 -10.42556 -10.41230 Alpha occ. eigenvalues -- -10.41089 -10.39088 -10.31307 -1.41870 -1.25333 Alpha occ. eigenvalues -- -1.21819 -1.13115 -1.07692 -0.99618 -0.97025 Alpha occ. eigenvalues -- -0.89369 -0.88533 -0.82734 -0.80263 -0.76235 Alpha occ. eigenvalues -- -0.74685 -0.73428 -0.70892 -0.70505 -0.69221 Alpha occ. eigenvalues -- -0.67058 -0.65896 -0.63972 -0.62350 -0.61353 Alpha occ. eigenvalues -- -0.59478 -0.57994 -0.57116 -0.56450 -0.54173 Alpha occ. eigenvalues -- -0.52469 -0.49948 -0.49243 -0.48073 -0.47802 Alpha occ. eigenvalues -- -0.43075 -0.42304 Alpha virt. eigenvalues -- -0.32817 -0.23704 -0.21708 -0.15675 -0.14881 Alpha virt. eigenvalues -- -0.13258 -0.12497 -0.11199 -0.09994 -0.09324 Alpha virt. eigenvalues -- -0.08812 -0.08124 -0.06850 -0.05877 -0.05750 Alpha virt. eigenvalues -- -0.05540 -0.04804 -0.03568 -0.03506 -0.03012 Alpha virt. eigenvalues -- -0.02256 -0.01818 -0.01036 -0.00684 -0.00040 Alpha virt. eigenvalues -- 0.00661 0.00942 0.01378 0.01928 0.02084 Alpha virt. eigenvalues -- 0.02864 0.03413 0.03773 0.04474 0.04999 Alpha virt. eigenvalues -- 0.05414 0.05535 0.05960 0.06170 0.07067 Alpha virt. eigenvalues -- 0.07240 0.07879 0.08553 0.08756 0.09179 Alpha virt. eigenvalues -- 0.09782 0.10420 0.10753 0.11259 0.11953 Alpha virt. eigenvalues -- 0.12220 0.12761 0.13476 0.13539 0.13828 Alpha virt. eigenvalues -- 0.14597 0.15143 0.16438 0.16682 0.17007 Alpha virt. eigenvalues -- 0.17104 0.18078 0.18901 0.19215 0.19842 Alpha virt. eigenvalues -- 0.20518 0.21724 0.22715 0.23063 0.24185 Alpha virt. eigenvalues -- 0.24311 0.24495 0.26254 0.27117 0.28001 Alpha virt. eigenvalues -- 0.29811 0.30813 0.31243 0.31618 0.32172 Alpha virt. eigenvalues -- 0.33169 0.33452 0.34365 0.34681 0.35496 Alpha virt. eigenvalues -- 0.36649 0.38536 0.39555 0.40000 0.40558 Alpha virt. eigenvalues -- 0.42363 0.42499 0.42749 0.43666 0.44183 Alpha virt. eigenvalues -- 0.45688 0.45883 0.47300 0.48784 0.49135 Alpha virt. eigenvalues -- 0.49667 0.50298 0.51369 0.51862 0.52561 Alpha virt. eigenvalues -- 0.53372 0.54274 0.54938 0.55979 0.56992 Alpha virt. eigenvalues -- 0.58186 0.58615 0.60347 0.61381 0.62103 Alpha virt. eigenvalues -- 0.62856 0.63932 0.64642 0.65837 0.66377 Alpha virt. eigenvalues -- 0.67819 0.69179 0.69748 0.70812 0.71070 Alpha virt. eigenvalues -- 0.72119 0.74405 0.75669 0.77738 0.79727 Alpha virt. eigenvalues -- 0.82020 0.84734 0.85645 0.87200 0.87480 Alpha virt. eigenvalues -- 0.89075 0.91014 0.91379 0.92427 0.92542 Alpha virt. eigenvalues -- 0.94183 0.96103 0.97130 0.97531 0.98382 Alpha virt. eigenvalues -- 0.98675 0.99091 1.00343 1.01068 1.01607 Alpha virt. eigenvalues -- 1.02807 1.03483 1.05034 1.06435 1.08330 Alpha virt. eigenvalues -- 1.09440 1.10181 1.11051 1.12425 1.12900 Alpha virt. eigenvalues -- 1.13656 1.15433 1.16778 1.17935 1.19192 Alpha virt. eigenvalues -- 1.21447 1.21811 1.22890 1.25934 1.26996 Alpha virt. eigenvalues -- 1.29626 1.31055 1.32679 1.33566 1.34420 Alpha virt. eigenvalues -- 1.36233 1.38533 1.40004 1.42434 1.44666 Alpha virt. eigenvalues -- 1.45663 1.48800 1.49071 1.50473 1.51186 Alpha virt. eigenvalues -- 1.53856 1.54280 1.56703 1.57902 1.59820 Alpha virt. eigenvalues -- 1.61416 1.64328 1.65334 1.66237 1.68713 Alpha virt. eigenvalues -- 1.69935 1.73438 1.74499 1.76822 1.78583 Alpha virt. eigenvalues -- 1.79341 1.81086 1.84901 1.87439 1.89024 Alpha virt. eigenvalues -- 1.91704 1.93624 1.95797 2.00096 2.02411 Alpha virt. eigenvalues -- 2.07860 2.09892 2.11200 2.12728 2.14498 Alpha virt. eigenvalues -- 2.15195 2.20062 2.21486 2.24721 2.26614 Alpha virt. eigenvalues -- 2.34077 2.35904 2.37200 2.39815 2.40702 Alpha virt. eigenvalues -- 2.42273 2.44411 2.45395 2.48048 2.51376 Alpha virt. eigenvalues -- 2.52196 2.54363 2.55811 2.57338 2.59022 Alpha virt. eigenvalues -- 2.60451 2.62964 2.64440 2.66159 2.67690 Alpha virt. eigenvalues -- 2.68398 2.72293 2.76493 2.79850 2.80538 Alpha virt. eigenvalues -- 2.84415 2.85017 2.89137 2.96638 2.97721 Alpha virt. eigenvalues -- 2.98980 3.00008 3.01102 3.03101 3.06136 Alpha virt. eigenvalues -- 3.07710 3.10307 3.11311 3.13028 3.17811 Alpha virt. eigenvalues -- 3.18634 3.21111 3.22737 3.24246 3.26216 Alpha virt. eigenvalues -- 3.27030 3.28831 3.29464 3.31306 3.32376 Alpha virt. eigenvalues -- 3.34360 3.35083 3.36749 3.36961 3.38068 Alpha virt. eigenvalues -- 3.39493 3.41129 3.42134 3.43808 3.47782 Alpha virt. eigenvalues -- 3.48545 3.52821 3.52923 3.55680 3.56150 Alpha virt. eigenvalues -- 3.58915 3.60675 3.61282 3.62966 3.65321 Alpha virt. eigenvalues -- 3.68192 3.72062 3.73366 3.76712 3.80048 Alpha virt. eigenvalues -- 3.86194 3.91067 3.92898 4.06649 4.08407 Alpha virt. eigenvalues -- 4.13492 4.16152 4.23225 4.25860 4.32363 Alpha virt. eigenvalues -- 4.37917 4.47522 4.56981 4.66968 4.67269 Alpha virt. eigenvalues -- 4.78560 4.82999 4.84642 4.86172 4.87911 Alpha virt. eigenvalues -- 4.88839 4.89584 4.94747 4.95935 4.96151 Alpha virt. eigenvalues -- 4.97921 5.14862 5.19103 5.23829 5.26735 Alpha virt. eigenvalues -- 5.32423 5.50887 5.80654 5.95463 6.17410 Alpha virt. eigenvalues -- 6.55750 6.60488 6.64096 6.65520 6.69593 Alpha virt. eigenvalues -- 6.75578 6.77126 6.80765 6.85873 6.92016 Alpha virt. eigenvalues -- 7.00310 7.09390 7.09930 7.11268 7.15689 Alpha virt. eigenvalues -- 23.51130 23.71834 23.76791 23.82774 23.84178 Alpha virt. eigenvalues -- 23.85010 23.95757 24.03142 35.37226 35.52905 Alpha virt. eigenvalues -- 49.77411 49.84914 49.88035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.545573 0.018216 -0.097532 -0.111697 -0.039919 -0.003089 2 C 0.018216 4.935169 0.365656 -0.145157 -0.030813 -0.033947 3 N -0.097532 0.365656 6.753706 -0.102069 -0.212842 0.018301 4 C -0.111697 -0.145157 -0.102069 9.658485 -0.012047 0.029298 5 C -0.039919 -0.030813 -0.212842 -0.012047 9.945401 -0.024812 6 C -0.003089 -0.033947 0.018301 0.029298 -0.024812 6.198407 7 C 0.008532 0.070994 0.014381 -0.411664 0.886904 -0.600660 8 C -0.094405 -0.366996 0.033111 -0.647699 -2.380712 1.030603 9 C 0.130527 0.326838 0.270385 -2.433858 -2.118894 -0.879404 10 H -0.001722 -0.003020 0.000834 -0.115856 -0.029894 -0.002675 11 N 0.002905 0.021447 0.005523 -0.197653 -0.001349 -0.129395 12 O -0.000282 -0.005072 -0.000632 -0.001200 -0.017230 0.161688 13 O -0.001144 -0.002486 -0.003507 0.217309 0.046235 -0.025386 14 H 0.000076 0.000928 0.001707 -0.039289 0.005881 -0.010192 15 H 0.000003 -0.000131 0.000122 -0.004085 0.017194 -0.038255 16 H -0.000010 -0.000000 -0.000716 0.034151 -0.074529 0.428162 17 H -0.000621 0.003913 0.002556 -0.087803 0.442030 -0.020654 18 H 0.023035 -0.015960 0.357196 -0.073431 -0.047792 0.001744 19 O 0.035115 0.362551 -0.060354 -0.096252 -0.011887 0.011076 20 H 0.446437 -0.067199 0.002221 0.001144 0.002168 0.000029 21 H 0.372066 -0.004930 0.004306 -0.012532 -0.006607 -0.000746 22 H 0.382164 -0.029548 0.014104 0.011043 0.003225 -0.000071 7 8 9 10 11 12 1 C 0.008532 -0.094405 0.130527 -0.001722 0.002905 -0.000282 2 C 0.070994 -0.366996 0.326838 -0.003020 0.021447 -0.005072 3 N 0.014381 0.033111 0.270385 0.000834 0.005523 -0.000632 4 C -0.411664 -0.647699 -2.433858 -0.115856 -0.197653 -0.001200 5 C 0.886904 -2.380712 -2.118894 -0.029894 -0.001349 -0.017230 6 C -0.600660 1.030603 -0.879404 -0.002675 -0.129395 0.161688 7 C 7.888025 -2.507454 0.264773 0.001159 0.315588 -0.048183 8 C -2.507454 17.826637 -6.606090 0.082449 -0.904179 0.226126 9 C 0.264773 -6.606090 15.984680 0.432110 0.792758 -0.309812 10 H 0.001159 0.082449 0.432110 0.414379 -0.007467 -0.000577 11 N 0.315588 -0.904179 0.792758 -0.007467 6.066731 0.422993 12 O -0.048183 0.226126 -0.309812 -0.000577 0.422993 7.715249 13 O -0.010105 -0.357511 0.109401 0.008240 0.448307 -0.051553 14 H -0.009778 0.316921 0.039355 -0.000582 0.017814 -0.011338 15 H 0.392622 0.001893 -0.004688 -0.000144 -0.011994 0.004127 16 H -0.058729 0.026929 -0.000846 0.000039 -0.000444 0.000092 17 H 0.005670 0.005715 -0.009633 -0.000126 0.000163 0.000002 18 H -0.000593 0.001231 0.061406 0.000009 0.000282 -0.000003 19 O -0.014537 -0.043143 0.108489 -0.003722 0.003401 0.000117 20 H 0.000026 -0.000487 -0.002878 0.000019 -0.000002 -0.000000 21 H 0.000124 0.000502 0.013167 0.000012 0.000003 -0.000000 22 H 0.000109 -0.001115 -0.009857 -0.000032 -0.000013 -0.000000 13 14 15 16 17 18 1 C -0.001144 0.000076 0.000003 -0.000010 -0.000621 0.023035 2 C -0.002486 0.000928 -0.000131 -0.000000 0.003913 -0.015960 3 N -0.003507 0.001707 0.000122 -0.000716 0.002556 0.357196 4 C 0.217309 -0.039289 -0.004085 0.034151 -0.087803 -0.073431 5 C 0.046235 0.005881 0.017194 -0.074529 0.442030 -0.047792 6 C -0.025386 -0.010192 -0.038255 0.428162 -0.020654 0.001744 7 C -0.010105 -0.009778 0.392622 -0.058729 0.005670 -0.000593 8 C -0.357511 0.316921 0.001893 0.026929 0.005715 0.001231 9 C 0.109401 0.039355 -0.004688 -0.000846 -0.009633 0.061406 10 H 0.008240 -0.000582 -0.000144 0.000039 -0.000126 0.000009 11 N 0.448307 0.017814 -0.011994 -0.000444 0.000163 0.000282 12 O -0.051553 -0.011338 0.004127 0.000092 0.000002 -0.000003 13 O 7.752298 -0.006383 -0.000428 0.000038 -0.000026 -0.000064 14 H -0.006383 0.451735 -0.000906 -0.000298 0.000010 0.000016 15 H -0.000428 -0.000906 0.457824 -0.004028 -0.000193 -0.000004 16 H 0.000038 -0.000298 -0.004028 0.499637 -0.004676 -0.000039 17 H -0.000026 0.000010 -0.000193 -0.004676 0.500774 0.007562 18 H -0.000064 0.000016 -0.000004 -0.000039 0.007562 0.419692 19 O -0.001941 -0.000786 0.000013 -0.000005 -0.000048 0.005770 20 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000263 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000009 0.000494 22 H 0.000002 0.000000 -0.000000 0.000000 0.000013 -0.000243 19 20 21 22 1 C 0.035115 0.446437 0.372066 0.382164 2 C 0.362551 -0.067199 -0.004930 -0.029548 3 N -0.060354 0.002221 0.004306 0.014104 4 C -0.096252 0.001144 -0.012532 0.011043 5 C -0.011887 0.002168 -0.006607 0.003225 6 C 0.011076 0.000029 -0.000746 -0.000071 7 C -0.014537 0.000026 0.000124 0.000109 8 C -0.043143 -0.000487 0.000502 -0.001115 9 C 0.108489 -0.002878 0.013167 -0.009857 10 H -0.003722 0.000019 0.000012 -0.000032 11 N 0.003401 -0.000002 0.000003 -0.000013 12 O 0.000117 -0.000000 -0.000000 -0.000000 13 O -0.001941 -0.000001 0.000000 0.000002 14 H -0.000786 0.000000 -0.000000 0.000000 15 H 0.000013 -0.000000 -0.000000 -0.000000 16 H -0.000005 0.000000 0.000000 0.000000 17 H -0.000048 0.000000 -0.000009 0.000013 18 H 0.005770 -0.000263 0.000494 -0.000243 19 O 8.121705 0.004203 -0.001419 0.000317 20 H 0.004203 0.466257 -0.016745 -0.018229 21 H -0.001419 -0.016745 0.513074 -0.028973 22 H 0.000317 -0.018229 -0.028973 0.514588 Mulliken charges: 1 1 C -0.614228 2 C 0.599547 3 N -0.366460 4 C 0.540864 5 C -0.339713 6 C -0.110022 7 C -0.187202 8 C 0.357674 9 C -0.157932 10 H 0.226566 11 N 0.154579 12 O -0.084512 13 O -0.121296 14 H 0.245107 15 H 0.191056 16 H 0.155271 17 H 0.155379 18 H 0.259955 19 O -0.418664 20 H 0.183301 21 H 0.168213 22 H 0.162515 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100198 2 C 0.599547 3 N -0.106505 4 C 0.540864 5 C -0.184333 6 C 0.045249 7 C 0.003854 8 C 0.602781 9 C 0.068635 11 N 0.154579 12 O -0.084512 13 O -0.121296 19 O -0.418664 Electronic spatial extent (au): = 2792.7414 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3940 Y= 7.6013 Z= 0.0101 Tot= 7.9694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6159 YY= -59.5148 ZZ= -70.7002 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3277 YY= -1.5712 ZZ= -12.7566 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.0391 YYY= 44.0266 ZZZ= 1.0922 XYY= 6.8019 XXY= 21.9020 XXZ= -1.8248 XZZ= 7.4671 YZZ= -5.2052 YYZ= -4.9823 XYZ= -2.1995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2136.7351 YYYY= -715.4980 ZZZZ= -120.1909 XXXY= 58.5809 XXXZ= 46.5597 YYYX= 6.4845 YYYZ= -12.0133 ZZZX= 4.9333 ZZZY= -0.7431 XXYY= -521.3931 XXZZ= -426.2856 YYZZ= -166.8866 XXYZ= 0.3817 YYXZ= 20.0518 ZZXY= -17.0591 N-N= 7.703646111355D+02 E-N=-3.032632134029D+03 KE= 6.428365110827D+02 B after Tr= -0.292636 0.312612 0.119593 Rot= 0.999353 -0.019408 -0.026280 -0.015031 Ang= -4.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 N,8,B10,9,A9,4,D8,0 O,11,B11,8,A10,9,D9,0 O,11,B12,8,A11,9,D10,0 H,8,B13,9,A12,4,D11,0 H,7,B14,6,A13,5,D12,0 H,6,B15,7,A14,8,D13,0 H,5,B16,6,A15,7,D14,0 H,3,B17,4,A16,5,D15,0 O,2,B18,3,A17,4,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=1.50347226 B2=1.40993992 B3=1.38501435 B4=1.41240939 B5=1.40661897 B6=1.36243589 B7=1.46543885 B8=1.38470791 B9=1.07955151 B10=1.58981934 B11=1.20635783 B12=1.20442475 B13=1.11377581 B14=1.08210904 B15=1.08232413 B16=1.08613646 B17=1.01028834 B18=1.20844439 B19=1.08664638 B20=1.09359718 B21=1.09243001 A1=114.62125285 A2=124.099318 A3=119.6825734 A4=123.71583707 A5=120.17561604 A6=118.72226708 A7=117.47101224 A8=121.62253231 A9=112.92279735 A10=115.04975647 A11=115.81478667 A12=105.23041277 A13=122.68689741 A14=120.62453172 A15=117.89478652 A16=117.53358495 A17=120.45666517 A18=108.76652977 A19=110.21870697 A20=111.0982756 D1=174.12312269 D2=-155.70337288 D3=-179.89289005 D4=-0.80981544 D5=-1.98665729 D6=-3.15080506 D7=-171.65932242 D8=-148.80786465 D9=163.59358819 D10=-18.41349071 D11=104.04936937 D12=-178.99466965 D13=178.04929768 D14=-179.52249298 D15=11.78671746 D16=-5.36360497 D17=172.73225959 D18=-67.88975546 D19=51.97584865 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\0 4-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H9O3N2(+1) meta nitra tion arenium acetanilide 1\\1,1\C,-0.0420764855,-0.0681363559,-0.05262 71428\C,0.0043626002,-0.2744182095,1.4359023499\N,1.190937088,0.170657 8331,2.0538658474\C,1.3950204063,0.1844225082,3.423692581\C,2.33544105 34,1.0783210681,3.9817738171\C,2.6112748087,1.1622670805,5.3585256903\ C,1.945052868,0.3654634619,6.2402761459\C,0.9126853542,-0.540606787,5. 7296245589\C,0.7622337766,-0.6965357558,4.2844536408\H,0.1340217485,-1 .4939265429,3.9170995271\N,0.850098218,-1.9234660905,6.5114867781\O,1. 2705231236,-1.8906772741,7.641737642\O,0.3579563892,-2.8439477686,5.91 05301505\H,-0.0474666606,-0.0960838785,6.0774809085\H,2.1134557055,0.4 073948296,7.3083783015\H,3.3573678412,1.865313288,5.7056521023\H,2.893 860744,1.7250867816,3.3112859533\H,1.8515907634,0.6734592468,1.4781836 61\O,-0.8813211927,-0.7672707606,2.0939285076\H,-0.92989599,-0.5561022 202,-0.4456490165\H,-0.0913912723,0.9993713785,-0.2848986968\H,0.84722 06321,-0.4806155568,-0.5347213981\\Version=ES64L-G16RevC.01\State=1-A\ HF=-645.2420893\RMSD=4.081e-09\RMSF=1.175e-05\Dipole=1.6941299,2.52298 12,-0.7714611\Quadrupole=-6.3638428,-6.2487483,12.6125911,5.1909814,0. 0718401,0.3491083\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 8 hours 6 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 30 minutes 41.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:19:24 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.chk" ------------------------------------------------- C8H9O3N2(+1) meta nitration arenium acetanilide 1 ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0420764855,-0.0681363559,-0.0526271428 C,0,0.0043626002,-0.2744182095,1.4359023499 N,0,1.190937088,0.1706578331,2.0538658474 C,0,1.3950204063,0.1844225082,3.423692581 C,0,2.3354410534,1.0783210681,3.9817738171 C,0,2.6112748087,1.1622670805,5.3585256903 C,0,1.945052868,0.3654634619,6.2402761459 C,0,0.9126853542,-0.540606787,5.7296245589 C,0,0.7622337766,-0.6965357558,4.2844536408 H,0,0.1340217485,-1.4939265429,3.9170995271 N,0,0.850098218,-1.9234660905,6.5114867781 O,0,1.2705231236,-1.8906772741,7.641737642 O,0,0.3579563892,-2.8439477686,5.9105301505 H,0,-0.0474666606,-0.0960838785,6.0774809085 H,0,2.1134557055,0.4073948296,7.3083783015 H,0,3.3573678412,1.865313288,5.7056521023 H,0,2.893860744,1.7250867816,3.3112859533 H,0,1.8515907634,0.6734592468,1.478183661 O,0,-0.8813211927,-0.7672707606,2.0939285076 H,0,-0.92989599,-0.5561022202,-0.4456490165 H,0,-0.0913912723,0.9993713785,-0.2848986968 H,0,0.8472206321,-0.4806155568,-0.5347213981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4099 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.2084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.385 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0103 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4124 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3847 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4066 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3624 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4654 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0821 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4613 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.5898 calculate D2E/DX2 analytically ! ! R19 R(8,14) 1.1138 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0796 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.2064 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.2044 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 108.7665 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.2187 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.0983 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.9463 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 109.6295 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 108.1527 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6213 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.9199 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 120.4567 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.0993 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 117.2379 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 117.5336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.6826 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.7615 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.471 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.7158 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 118.3773 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 117.8948 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1756 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 119.1998 calculate D2E/DX2 analytically ! ! A21 A(7,6,16) 120.6245 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.7223 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 122.6869 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 118.5252 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 118.8891 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 113.214 calculate D2E/DX2 analytically ! ! A27 A(7,8,14) 104.5785 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 112.9228 calculate D2E/DX2 analytically ! ! A29 A(9,8,14) 105.2304 calculate D2E/DX2 analytically ! ! A30 A(11,8,14) 99.185 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 119.9877 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 121.6225 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 118.3756 calculate D2E/DX2 analytically ! ! A34 A(8,11,12) 115.0498 calculate D2E/DX2 analytically ! ! A35 A(8,11,13) 115.8148 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 129.0985 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 172.7323 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) -7.8073 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -67.8898 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 111.5706 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 51.9758 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -128.5638 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 174.1231 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 6.5991 calculate D2E/DX2 analytically ! ! D9 D(19,2,3,4) -5.3636 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,18) -172.8876 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -155.7034 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 27.7342 calculate D2E/DX2 analytically ! ! D13 D(18,3,4,5) 11.7867 calculate D2E/DX2 analytically ! ! D14 D(18,3,4,9) -164.7757 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.8929 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,17) -1.186 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -3.1508 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) 175.5561 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) -173.6308 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 4.9747 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 9.7351 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) -171.6593 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.8098 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) 179.1547 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) -179.5225 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,16) 0.4421 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -1.9867 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,15) -178.9947 calculate D2E/DX2 analytically ! ! D29 D(16,6,7,8) 178.0493 calculate D2E/DX2 analytically ! ! D30 D(16,6,7,15) 1.0413 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 8.4706 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 144.5821 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,14) -108.4996 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,9) -174.3953 calculate D2E/DX2 analytically ! ! D35 D(15,7,8,11) -38.2839 calculate D2E/DX2 analytically ! ! D36 D(15,7,8,14) 68.6344 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -12.5774 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 168.7722 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) -148.8079 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 32.5417 calculate D2E/DX2 analytically ! ! D41 D(14,8,9,4) 104.0494 calculate D2E/DX2 analytically ! ! D42 D(14,8,9,10) -74.6011 calculate D2E/DX2 analytically ! ! D43 D(7,8,11,12) 24.8195 calculate D2E/DX2 analytically ! ! D44 D(7,8,11,13) -157.1876 calculate D2E/DX2 analytically ! ! D45 D(9,8,11,12) 163.5936 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,13) -18.4135 calculate D2E/DX2 analytically ! ! D47 D(14,8,11,12) -85.4714 calculate D2E/DX2 analytically ! ! D48 D(14,8,11,13) 92.5215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042076 -0.068136 -0.052627 2 6 0 0.004363 -0.274418 1.435902 3 7 0 1.190937 0.170658 2.053866 4 6 0 1.395020 0.184423 3.423693 5 6 0 2.335441 1.078321 3.981774 6 6 0 2.611275 1.162267 5.358526 7 6 0 1.945053 0.365463 6.240276 8 6 0 0.912685 -0.540607 5.729625 9 6 0 0.762234 -0.696536 4.284454 10 1 0 0.134022 -1.493927 3.917100 11 7 0 0.850098 -1.923466 6.511487 12 8 0 1.270523 -1.890677 7.641738 13 8 0 0.357956 -2.843948 5.910530 14 1 0 -0.047467 -0.096084 6.077481 15 1 0 2.113456 0.407395 7.308378 16 1 0 3.357368 1.865313 5.705652 17 1 0 2.893861 1.725087 3.311286 18 1 0 1.851591 0.673459 1.478184 19 8 0 -0.881321 -0.767271 2.093929 20 1 0 -0.929896 -0.556102 -0.445649 21 1 0 -0.091391 0.999371 -0.284899 22 1 0 0.847221 -0.480616 -0.534721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 N 2.452480 1.409940 0.000000 4 C 3.770124 2.468962 1.385014 0.000000 5 C 4.821135 3.707464 2.418795 1.412409 0.000000 6 C 6.150995 4.924127 3.731143 2.485766 1.406619 7 C 6.613420 5.220894 4.258247 2.875492 2.400292 8 C 5.879561 4.396812 3.754267 2.464881 2.774913 9 C 4.455566 2.977717 2.431323 1.384708 2.390965 10 H 4.221684 2.767734 2.712849 2.156484 3.386279 11 N 6.879376 5.403349 4.936792 3.778175 4.197192 12 O 8.015474 6.536654 5.956488 4.702493 4.831598 13 O 6.589719 5.172021 4.965437 4.053503 4.797368 14 H 6.130174 4.645292 4.218326 3.033487 3.383706 15 H 7.684845 6.276872 5.340130 3.956848 3.400841 16 H 6.960764 5.835397 4.571742 3.447251 2.153009 17 H 4.811579 3.982999 2.626272 2.152395 1.086136 18 H 2.545451 2.076659 1.010288 2.057333 2.581857 19 O 2.408490 1.208444 2.274988 2.802806 4.161457 20 H 1.086646 2.119533 3.357631 4.574431 5.738975 21 H 1.093597 2.143097 2.793018 4.077648 4.909200 22 H 1.092430 2.153203 2.691297 4.051099 5.004379 6 7 8 9 10 6 C 0.000000 7 C 1.362436 0.000000 8 C 2.433660 1.465439 0.000000 9 C 2.833325 2.520346 1.461324 0.000000 10 H 3.907666 3.483434 2.190978 1.079552 0.000000 11 N 3.735346 2.551799 1.589819 2.544161 2.725457 12 O 4.041181 2.740302 2.367892 3.599401 3.914330 13 O 4.629461 3.595543 2.376096 2.723774 2.417947 14 H 3.028077 2.051746 1.113776 2.056965 2.579564 15 H 2.149321 1.082109 2.198413 3.491215 4.362792 16 H 1.082324 2.128381 3.430087 3.913770 4.987321 17 H 2.141918 3.365679 3.860931 3.369740 4.283196 18 H 3.984107 4.772957 4.519983 3.307376 3.687264 19 O 5.155476 5.144286 4.060557 2.739467 2.209729 20 H 7.012926 7.335953 6.444327 5.025624 4.587484 21 H 6.259327 6.864900 6.289212 4.948106 4.891230 22 H 6.367206 6.915322 6.264975 4.824758 4.621056 11 12 13 14 15 11 N 0.000000 12 O 1.206358 0.000000 13 O 1.204425 2.176828 0.000000 14 H 2.081660 2.721132 2.782624 0.000000 15 H 2.768397 2.470384 3.950568 2.537358 0.000000 16 H 4.614176 4.712835 5.587091 3.946927 2.498314 17 H 5.265946 5.870416 5.836348 4.429436 4.280431 18 H 5.751621 6.700883 5.852247 5.035092 5.842134 19 O 4.883587 6.055631 4.518279 4.124863 6.126909 20 H 7.310253 8.486976 6.877050 6.598600 8.385419 21 H 7.457898 8.546271 7.304543 6.456146 7.929038 22 H 7.192418 8.307944 6.882295 6.683528 7.994131 16 17 18 19 20 16 H 0.000000 17 H 2.442845 0.000000 18 H 4.643207 2.356377 0.000000 19 O 6.159670 4.684635 3.150183 0.000000 20 H 7.879238 5.825762 3.598558 2.548805 0.000000 21 H 6.966383 4.729792 2.643834 3.066567 1.774381 22 H 7.123657 4.883199 2.528326 3.159087 1.780948 21 22 21 H 0.000000 22 H 1.770244 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305945 -0.481606 -0.153654 2 6 0 -2.824776 -0.547165 0.095883 3 7 0 -2.100746 0.569735 -0.369139 4 6 0 -0.749282 0.768920 -0.140803 5 6 0 -0.220642 2.078354 -0.169507 6 6 0 1.136490 2.377406 0.048063 7 6 0 2.022594 1.379029 0.320630 8 6 0 1.524863 0.004639 0.424682 9 6 0 0.140129 -0.274949 0.050771 10 1 0 -0.166759 -1.305295 -0.047412 11 7 0 2.547653 -1.076286 -0.134806 12 8 0 3.705392 -0.737416 -0.124464 13 8 0 2.066909 -2.127569 -0.472931 14 1 0 1.588899 -0.235269 1.510426 15 1 0 3.071718 1.564430 0.510169 16 1 0 1.465260 3.407247 -0.004508 17 1 0 -0.893142 2.901791 -0.391738 18 1 0 -2.633590 1.349341 -0.728267 19 8 0 -2.256839 -1.456310 0.653773 20 1 0 -4.749309 -1.434829 0.121292 21 1 0 -4.756956 0.308122 0.453696 22 1 0 -4.518748 -0.267076 -1.203461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4737479 0.4812521 0.3746778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.3646111355 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= 405 RedAO= T EigKep= 1.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384846/Gau-11039.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(RB3LYP) = -645.242089338 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 405 NOA= 47 NOB= 47 NVA= 358 NVB= 358 **** Warning!!: The largest alpha MO coefficient is 0.20005281D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94861424D-01 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. Keep R1 ints in memory in canonical form, NReq=3420017504. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.44D-14 1.45D-09 XBig12= 2.82D+02 8.73D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.44D-14 1.45D-09 XBig12= 1.32D+02 4.56D+00. 66 vectors produced by pass 2 Test12= 2.44D-14 1.45D-09 XBig12= 1.26D+00 1.06D-01. 66 vectors produced by pass 3 Test12= 2.44D-14 1.45D-09 XBig12= 6.29D-03 7.54D-03. 66 vectors produced by pass 4 Test12= 2.44D-14 1.45D-09 XBig12= 2.58D-05 4.41D-04. 61 vectors produced by pass 5 Test12= 2.44D-14 1.45D-09 XBig12= 6.35D-08 3.15D-05. 27 vectors produced by pass 6 Test12= 2.44D-14 1.45D-09 XBig12= 9.08D-11 7.70D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.45D-09 XBig12= 1.19D-13 3.91D-08. 1 vectors produced by pass 8 Test12= 2.44D-14 1.45D-09 XBig12= 1.51D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 69 vectors. Isotropic polarizability for W= 0.000000 129.36 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34003 -19.33863 -19.26170 -14.73216 -14.52768 Alpha occ. eigenvalues -- -10.44318 -10.44029 -10.43562 -10.42556 -10.41230 Alpha occ. eigenvalues -- -10.41088 -10.39088 -10.31307 -1.41870 -1.25333 Alpha occ. eigenvalues -- -1.21819 -1.13115 -1.07692 -0.99618 -0.97025 Alpha occ. eigenvalues -- -0.89369 -0.88533 -0.82734 -0.80263 -0.76235 Alpha occ. eigenvalues -- -0.74685 -0.73428 -0.70892 -0.70505 -0.69221 Alpha occ. eigenvalues -- -0.67058 -0.65896 -0.63972 -0.62350 -0.61353 Alpha occ. eigenvalues -- -0.59478 -0.57994 -0.57116 -0.56450 -0.54173 Alpha occ. eigenvalues -- -0.52469 -0.49948 -0.49243 -0.48073 -0.47802 Alpha occ. eigenvalues -- -0.43075 -0.42304 Alpha virt. eigenvalues -- -0.32817 -0.23704 -0.21708 -0.15675 -0.14881 Alpha virt. eigenvalues -- -0.13258 -0.12497 -0.11199 -0.09994 -0.09324 Alpha virt. eigenvalues -- -0.08812 -0.08124 -0.06850 -0.05877 -0.05750 Alpha virt. eigenvalues -- -0.05540 -0.04804 -0.03568 -0.03506 -0.03012 Alpha virt. eigenvalues -- -0.02256 -0.01818 -0.01036 -0.00684 -0.00040 Alpha virt. eigenvalues -- 0.00661 0.00942 0.01378 0.01928 0.02084 Alpha virt. eigenvalues -- 0.02864 0.03413 0.03773 0.04474 0.04999 Alpha virt. eigenvalues -- 0.05414 0.05535 0.05960 0.06170 0.07067 Alpha virt. eigenvalues -- 0.07240 0.07879 0.08553 0.08756 0.09179 Alpha virt. eigenvalues -- 0.09782 0.10420 0.10753 0.11259 0.11953 Alpha virt. eigenvalues -- 0.12220 0.12761 0.13476 0.13539 0.13828 Alpha virt. eigenvalues -- 0.14597 0.15143 0.16438 0.16682 0.17007 Alpha virt. eigenvalues -- 0.17104 0.18078 0.18901 0.19215 0.19842 Alpha virt. eigenvalues -- 0.20518 0.21724 0.22715 0.23063 0.24185 Alpha virt. eigenvalues -- 0.24311 0.24495 0.26254 0.27117 0.28001 Alpha virt. eigenvalues -- 0.29811 0.30813 0.31243 0.31618 0.32172 Alpha virt. eigenvalues -- 0.33169 0.33452 0.34365 0.34681 0.35496 Alpha virt. eigenvalues -- 0.36649 0.38536 0.39555 0.40000 0.40558 Alpha virt. eigenvalues -- 0.42363 0.42499 0.42749 0.43666 0.44183 Alpha virt. eigenvalues -- 0.45688 0.45883 0.47300 0.48784 0.49135 Alpha virt. eigenvalues -- 0.49667 0.50298 0.51369 0.51862 0.52561 Alpha virt. eigenvalues -- 0.53372 0.54274 0.54938 0.55979 0.56992 Alpha virt. eigenvalues -- 0.58186 0.58615 0.60347 0.61381 0.62103 Alpha virt. eigenvalues -- 0.62856 0.63932 0.64642 0.65837 0.66377 Alpha virt. eigenvalues -- 0.67819 0.69179 0.69748 0.70812 0.71070 Alpha virt. eigenvalues -- 0.72119 0.74405 0.75669 0.77738 0.79727 Alpha virt. eigenvalues -- 0.82020 0.84734 0.85645 0.87200 0.87480 Alpha virt. eigenvalues -- 0.89075 0.91014 0.91379 0.92427 0.92542 Alpha virt. eigenvalues -- 0.94183 0.96103 0.97130 0.97531 0.98382 Alpha virt. eigenvalues -- 0.98675 0.99091 1.00343 1.01068 1.01607 Alpha virt. eigenvalues -- 1.02807 1.03483 1.05034 1.06435 1.08330 Alpha virt. eigenvalues -- 1.09440 1.10181 1.11051 1.12425 1.12900 Alpha virt. eigenvalues -- 1.13656 1.15433 1.16778 1.17935 1.19192 Alpha virt. eigenvalues -- 1.21447 1.21811 1.22890 1.25934 1.26996 Alpha virt. eigenvalues -- 1.29626 1.31055 1.32679 1.33566 1.34420 Alpha virt. eigenvalues -- 1.36233 1.38533 1.40004 1.42434 1.44666 Alpha virt. eigenvalues -- 1.45663 1.48800 1.49071 1.50473 1.51186 Alpha virt. eigenvalues -- 1.53856 1.54280 1.56703 1.57902 1.59820 Alpha virt. eigenvalues -- 1.61416 1.64328 1.65334 1.66237 1.68713 Alpha virt. eigenvalues -- 1.69935 1.73438 1.74499 1.76822 1.78583 Alpha virt. eigenvalues -- 1.79341 1.81086 1.84901 1.87439 1.89024 Alpha virt. eigenvalues -- 1.91704 1.93624 1.95797 2.00096 2.02411 Alpha virt. eigenvalues -- 2.07860 2.09892 2.11200 2.12728 2.14498 Alpha virt. eigenvalues -- 2.15195 2.20062 2.21486 2.24721 2.26614 Alpha virt. eigenvalues -- 2.34077 2.35904 2.37200 2.39815 2.40702 Alpha virt. eigenvalues -- 2.42273 2.44411 2.45395 2.48048 2.51376 Alpha virt. eigenvalues -- 2.52196 2.54363 2.55811 2.57338 2.59022 Alpha virt. eigenvalues -- 2.60451 2.62964 2.64440 2.66159 2.67690 Alpha virt. eigenvalues -- 2.68398 2.72293 2.76493 2.79850 2.80538 Alpha virt. eigenvalues -- 2.84415 2.85017 2.89137 2.96638 2.97721 Alpha virt. eigenvalues -- 2.98980 3.00008 3.01102 3.03101 3.06136 Alpha virt. eigenvalues -- 3.07710 3.10307 3.11311 3.13028 3.17811 Alpha virt. eigenvalues -- 3.18634 3.21111 3.22737 3.24246 3.26216 Alpha virt. eigenvalues -- 3.27030 3.28831 3.29464 3.31306 3.32376 Alpha virt. eigenvalues -- 3.34360 3.35083 3.36749 3.36961 3.38068 Alpha virt. eigenvalues -- 3.39493 3.41129 3.42134 3.43808 3.47782 Alpha virt. eigenvalues -- 3.48545 3.52821 3.52923 3.55680 3.56150 Alpha virt. eigenvalues -- 3.58915 3.60675 3.61282 3.62966 3.65321 Alpha virt. eigenvalues -- 3.68192 3.72062 3.73366 3.76712 3.80048 Alpha virt. eigenvalues -- 3.86194 3.91067 3.92898 4.06649 4.08407 Alpha virt. eigenvalues -- 4.13492 4.16152 4.23225 4.25860 4.32363 Alpha virt. eigenvalues -- 4.37917 4.47522 4.56981 4.66968 4.67269 Alpha virt. eigenvalues -- 4.78560 4.82999 4.84642 4.86172 4.87911 Alpha virt. eigenvalues -- 4.88839 4.89584 4.94747 4.95935 4.96151 Alpha virt. eigenvalues -- 4.97921 5.14862 5.19103 5.23829 5.26735 Alpha virt. eigenvalues -- 5.32423 5.50887 5.80654 5.95463 6.17410 Alpha virt. eigenvalues -- 6.55750 6.60488 6.64096 6.65520 6.69593 Alpha virt. eigenvalues -- 6.75578 6.77126 6.80765 6.85873 6.92016 Alpha virt. eigenvalues -- 7.00310 7.09390 7.09930 7.11268 7.15689 Alpha virt. eigenvalues -- 23.51130 23.71834 23.76791 23.82774 23.84178 Alpha virt. eigenvalues -- 23.85010 23.95757 24.03142 35.37226 35.52905 Alpha virt. eigenvalues -- 49.77411 49.84914 49.88035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.545573 0.018216 -0.097532 -0.111697 -0.039919 -0.003089 2 C 0.018216 4.935169 0.365656 -0.145157 -0.030813 -0.033947 3 N -0.097532 0.365656 6.753706 -0.102069 -0.212842 0.018302 4 C -0.111697 -0.145157 -0.102069 9.658485 -0.012046 0.029298 5 C -0.039919 -0.030813 -0.212842 -0.012046 9.945401 -0.024812 6 C -0.003089 -0.033947 0.018302 0.029298 -0.024812 6.198407 7 C 0.008532 0.070994 0.014381 -0.411664 0.886904 -0.600660 8 C -0.094405 -0.366996 0.033111 -0.647700 -2.380712 1.030603 9 C 0.130527 0.326838 0.270385 -2.433858 -2.118894 -0.879404 10 H -0.001722 -0.003020 0.000834 -0.115856 -0.029894 -0.002675 11 N 0.002905 0.021447 0.005523 -0.197653 -0.001349 -0.129395 12 O -0.000282 -0.005072 -0.000632 -0.001200 -0.017230 0.161688 13 O -0.001144 -0.002486 -0.003507 0.217309 0.046235 -0.025386 14 H 0.000076 0.000928 0.001707 -0.039289 0.005881 -0.010192 15 H 0.000003 -0.000131 0.000122 -0.004085 0.017194 -0.038255 16 H -0.000010 -0.000000 -0.000716 0.034151 -0.074529 0.428162 17 H -0.000621 0.003913 0.002556 -0.087803 0.442030 -0.020654 18 H 0.023035 -0.015960 0.357196 -0.073431 -0.047792 0.001744 19 O 0.035115 0.362551 -0.060354 -0.096252 -0.011887 0.011076 20 H 0.446437 -0.067199 0.002221 0.001144 0.002168 0.000029 21 H 0.372066 -0.004930 0.004306 -0.012532 -0.006607 -0.000746 22 H 0.382164 -0.029548 0.014104 0.011043 0.003225 -0.000071 7 8 9 10 11 12 1 C 0.008532 -0.094405 0.130527 -0.001722 0.002905 -0.000282 2 C 0.070994 -0.366996 0.326838 -0.003020 0.021447 -0.005072 3 N 0.014381 0.033111 0.270385 0.000834 0.005523 -0.000632 4 C -0.411664 -0.647700 -2.433858 -0.115856 -0.197653 -0.001200 5 C 0.886904 -2.380712 -2.118894 -0.029894 -0.001349 -0.017230 6 C -0.600660 1.030603 -0.879404 -0.002675 -0.129395 0.161688 7 C 7.888026 -2.507454 0.264772 0.001159 0.315588 -0.048183 8 C -2.507454 17.826637 -6.606089 0.082449 -0.904179 0.226126 9 C 0.264772 -6.606089 15.984679 0.432110 0.792758 -0.309812 10 H 0.001159 0.082449 0.432110 0.414379 -0.007467 -0.000577 11 N 0.315588 -0.904179 0.792758 -0.007467 6.066731 0.422993 12 O -0.048183 0.226126 -0.309812 -0.000577 0.422993 7.715249 13 O -0.010105 -0.357511 0.109401 0.008240 0.448307 -0.051553 14 H -0.009778 0.316921 0.039355 -0.000582 0.017814 -0.011338 15 H 0.392622 0.001893 -0.004688 -0.000144 -0.011994 0.004127 16 H -0.058729 0.026929 -0.000846 0.000039 -0.000444 0.000092 17 H 0.005670 0.005715 -0.009633 -0.000126 0.000163 0.000002 18 H -0.000593 0.001231 0.061406 0.000009 0.000282 -0.000003 19 O -0.014537 -0.043143 0.108489 -0.003722 0.003401 0.000117 20 H 0.000026 -0.000487 -0.002878 0.000019 -0.000002 -0.000000 21 H 0.000124 0.000502 0.013167 0.000012 0.000003 -0.000000 22 H 0.000109 -0.001115 -0.009857 -0.000032 -0.000013 -0.000000 13 14 15 16 17 18 1 C -0.001144 0.000076 0.000003 -0.000010 -0.000621 0.023035 2 C -0.002486 0.000928 -0.000131 -0.000000 0.003913 -0.015960 3 N -0.003507 0.001707 0.000122 -0.000716 0.002556 0.357196 4 C 0.217309 -0.039289 -0.004085 0.034151 -0.087803 -0.073431 5 C 0.046235 0.005881 0.017194 -0.074529 0.442030 -0.047792 6 C -0.025386 -0.010192 -0.038255 0.428162 -0.020654 0.001744 7 C -0.010105 -0.009778 0.392622 -0.058729 0.005670 -0.000593 8 C -0.357511 0.316921 0.001893 0.026929 0.005715 0.001231 9 C 0.109401 0.039355 -0.004688 -0.000846 -0.009633 0.061406 10 H 0.008240 -0.000582 -0.000144 0.000039 -0.000126 0.000009 11 N 0.448307 0.017814 -0.011994 -0.000444 0.000163 0.000282 12 O -0.051553 -0.011338 0.004127 0.000092 0.000002 -0.000003 13 O 7.752298 -0.006383 -0.000428 0.000038 -0.000026 -0.000064 14 H -0.006383 0.451735 -0.000906 -0.000298 0.000010 0.000016 15 H -0.000428 -0.000906 0.457824 -0.004028 -0.000193 -0.000004 16 H 0.000038 -0.000298 -0.004028 0.499637 -0.004676 -0.000039 17 H -0.000026 0.000010 -0.000193 -0.004676 0.500774 0.007562 18 H -0.000064 0.000016 -0.000004 -0.000039 0.007562 0.419692 19 O -0.001941 -0.000786 0.000013 -0.000005 -0.000048 0.005770 20 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000263 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000009 0.000494 22 H 0.000002 0.000000 -0.000000 0.000000 0.000013 -0.000243 19 20 21 22 1 C 0.035115 0.446437 0.372066 0.382164 2 C 0.362551 -0.067199 -0.004930 -0.029548 3 N -0.060354 0.002221 0.004306 0.014104 4 C -0.096252 0.001144 -0.012532 0.011043 5 C -0.011887 0.002168 -0.006607 0.003225 6 C 0.011076 0.000029 -0.000746 -0.000071 7 C -0.014537 0.000026 0.000124 0.000109 8 C -0.043143 -0.000487 0.000502 -0.001115 9 C 0.108489 -0.002878 0.013167 -0.009857 10 H -0.003722 0.000019 0.000012 -0.000032 11 N 0.003401 -0.000002 0.000003 -0.000013 12 O 0.000117 -0.000000 -0.000000 -0.000000 13 O -0.001941 -0.000001 0.000000 0.000002 14 H -0.000786 0.000000 -0.000000 0.000000 15 H 0.000013 -0.000000 -0.000000 -0.000000 16 H -0.000005 0.000000 0.000000 0.000000 17 H -0.000048 0.000000 -0.000009 0.000013 18 H 0.005770 -0.000263 0.000494 -0.000243 19 O 8.121705 0.004203 -0.001419 0.000317 20 H 0.004203 0.466257 -0.016745 -0.018229 21 H -0.001419 -0.016745 0.513074 -0.028973 22 H 0.000317 -0.018229 -0.028973 0.514588 Mulliken charges: 1 1 C -0.614228 2 C 0.599547 3 N -0.366460 4 C 0.540864 5 C -0.339712 6 C -0.110022 7 C -0.187203 8 C 0.357674 9 C -0.157932 10 H 0.226566 11 N 0.154580 12 O -0.084512 13 O -0.121296 14 H 0.245107 15 H 0.191056 16 H 0.155271 17 H 0.155379 18 H 0.259955 19 O -0.418664 20 H 0.183301 21 H 0.168213 22 H 0.162515 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100198 2 C 0.599547 3 N -0.106505 4 C 0.540864 5 C -0.184333 6 C 0.045249 7 C 0.003854 8 C 0.602780 9 C 0.068635 11 N 0.154580 12 O -0.084512 13 O -0.121296 19 O -0.418664 APT charges: 1 1 C -0.100232 2 C 1.054961 3 N -0.839944 4 C 0.317905 5 C 0.329793 6 C -0.205718 7 C 0.066417 8 C -0.264232 9 C 0.063952 10 H 0.167947 11 N 1.446522 12 O -0.638182 13 O -0.598507 14 H 0.213675 15 H 0.143805 16 H 0.102918 17 H 0.097066 18 H 0.205713 19 O -0.699155 20 H 0.064092 21 H 0.038656 22 H 0.032548 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035064 2 C 1.054961 3 N -0.634231 4 C 0.317905 5 C 0.426860 6 C -0.102800 7 C 0.210222 8 C -0.050557 9 C 0.231899 11 N 1.446522 12 O -0.638182 13 O -0.598507 19 O -0.699155 Electronic spatial extent (au): = 2792.7414 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3940 Y= 7.6013 Z= 0.0101 Tot= 7.9694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6159 YY= -59.5148 ZZ= -70.7002 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3277 YY= -1.5712 ZZ= -12.7566 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.0391 YYY= 44.0266 ZZZ= 1.0922 XYY= 6.8019 XXY= 21.9020 XXZ= -1.8248 XZZ= 7.4671 YZZ= -5.2052 YYZ= -4.9823 XYZ= -2.1995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2136.7351 YYYY= -715.4980 ZZZZ= -120.1909 XXXY= 58.5809 XXXZ= 46.5597 YYYX= 6.4845 YYYZ= -12.0133 ZZZX= 4.9333 ZZZY= -0.7431 XXYY= -521.3931 XXZZ= -426.2856 YYZZ= -166.8866 XXYZ= 0.3817 YYXZ= 20.0518 ZZXY= -17.0591 N-N= 7.703646111355D+02 E-N=-3.032632132757D+03 KE= 6.428365105553D+02 Exact polarizability: 182.026 6.012 135.549 5.820 -2.098 70.517 Approx polarizability: 273.277 18.387 259.318 15.302 -6.989 118.050 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 --- -2.4346 -0.0004 -0.0004 0.0002 1.4591 2.9471 Low frequencies --- 26.6829 29.7917 39.3679 Diagonal vibrational polarizability: 115.3442820 149.0945991 95.0335390 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 -- 26.6802 29.7907 39.3674 Red. masses -- 1.1065 9.1402 6.5242 Frc consts -- 0.0005 0.0048 0.0060 IR Inten -- 0.8813 4.9014 3.4860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 -0.01 0.04 -0.10 -0.04 0.05 0.05 2 6 -0.00 -0.01 -0.02 -0.02 -0.04 -0.07 -0.04 -0.04 0.01 3 7 0.00 -0.00 -0.01 -0.00 0.06 0.21 -0.03 0.04 0.21 4 6 0.00 -0.00 -0.01 0.01 0.03 0.15 -0.01 0.00 0.10 5 6 -0.00 -0.00 -0.02 0.02 0.03 0.06 0.01 0.00 -0.05 6 6 -0.00 0.00 -0.02 0.03 0.04 -0.05 0.02 0.02 -0.18 7 6 -0.00 0.00 -0.01 0.06 0.04 -0.10 0.04 0.03 -0.19 8 6 0.00 0.00 0.00 0.05 0.06 0.02 0.03 0.05 -0.02 9 6 0.00 -0.00 -0.00 0.02 0.04 0.16 0.00 0.02 0.12 10 1 0.00 -0.00 0.01 -0.01 0.03 0.30 -0.03 0.01 0.29 11 7 0.00 0.00 0.01 -0.01 -0.01 0.02 0.02 0.01 0.03 12 8 0.00 0.00 0.02 -0.03 0.06 -0.36 0.05 -0.10 0.31 13 8 0.01 -0.00 0.02 -0.04 -0.12 0.40 -0.01 0.10 -0.21 14 1 -0.00 0.01 0.00 0.14 0.13 0.03 0.11 0.17 0.00 15 1 -0.00 0.01 -0.01 0.08 0.05 -0.22 0.06 0.03 -0.31 16 1 -0.00 0.00 -0.02 0.02 0.03 -0.11 0.02 0.01 -0.31 17 1 -0.00 -0.01 -0.03 0.01 0.02 0.07 -0.00 -0.01 -0.07 18 1 0.00 -0.00 -0.01 -0.00 0.12 0.33 -0.04 0.09 0.34 19 8 0.00 -0.02 -0.04 -0.05 -0.19 -0.29 -0.05 -0.18 -0.21 20 1 0.06 -0.14 -0.43 -0.08 0.09 -0.04 -0.11 0.14 0.21 21 1 -0.02 -0.34 0.53 0.01 0.13 -0.21 0.03 0.20 -0.10 22 1 -0.09 0.59 0.19 0.05 -0.06 -0.14 -0.03 -0.12 0.01 4 5 6 A A A Frequencies -- 75.0723 94.5348 122.6470 Red. masses -- 3.3776 5.2132 5.3722 Frc consts -- 0.0112 0.0274 0.0476 IR Inten -- 5.8409 5.5877 2.4378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.25 0.09 -0.22 -0.03 -0.08 0.08 -0.13 2 6 0.00 0.01 -0.01 0.09 -0.02 0.01 -0.10 0.03 0.03 3 7 -0.02 0.00 -0.07 -0.03 0.09 0.07 -0.03 -0.00 0.06 4 6 -0.01 -0.01 -0.09 -0.03 0.12 0.00 -0.02 -0.05 0.04 5 6 -0.02 -0.00 -0.00 -0.02 0.12 0.13 -0.07 -0.02 0.22 6 6 -0.03 -0.00 0.06 0.01 0.07 0.03 -0.05 0.00 0.04 7 6 -0.03 -0.01 0.03 0.02 0.03 -0.12 0.01 -0.01 -0.22 8 6 -0.03 -0.02 -0.07 -0.02 0.04 -0.16 0.04 -0.02 -0.20 9 6 -0.00 -0.02 -0.18 -0.02 0.09 -0.18 0.01 -0.05 -0.13 10 1 0.02 -0.01 -0.29 -0.00 0.10 -0.32 0.01 -0.06 -0.11 11 7 0.02 -0.00 0.04 -0.09 -0.06 0.03 0.12 -0.01 -0.01 12 8 0.01 0.04 0.05 -0.05 -0.16 0.10 0.10 0.05 0.07 13 8 0.08 -0.05 0.10 -0.14 -0.05 0.08 0.21 -0.08 0.06 14 1 -0.15 -0.03 -0.06 -0.14 0.13 -0.12 -0.01 0.10 -0.17 15 1 -0.05 -0.01 0.11 0.03 -0.01 -0.15 0.04 -0.03 -0.38 16 1 -0.04 0.00 0.13 0.02 0.07 0.10 -0.09 0.02 0.12 17 1 -0.02 0.01 0.04 -0.03 0.16 0.30 -0.15 -0.01 0.49 18 1 -0.04 0.05 0.06 -0.09 0.06 0.10 0.01 0.02 0.03 19 8 0.05 -0.05 -0.17 0.20 0.03 -0.02 -0.18 0.05 0.12 20 1 -0.09 0.23 0.58 0.23 -0.31 -0.12 -0.13 0.07 -0.26 21 1 0.15 0.33 0.10 -0.05 -0.34 0.02 -0.12 0.03 -0.10 22 1 -0.19 -0.16 0.22 0.09 -0.17 -0.02 0.04 0.19 -0.13 7 8 9 A A A Frequencies -- 188.2808 266.0294 295.9350 Red. masses -- 4.4652 4.6154 4.9575 Frc consts -- 0.0933 0.1925 0.2558 IR Inten -- 8.1785 6.0455 5.1762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.06 -0.01 -0.09 0.07 0.16 0.17 -0.06 2 6 -0.03 0.06 0.06 0.02 0.09 -0.10 0.11 -0.07 0.05 3 7 -0.09 0.16 0.23 -0.02 0.07 -0.14 0.09 -0.07 0.04 4 6 -0.04 0.05 0.02 -0.03 -0.00 0.05 0.05 -0.04 0.02 5 6 0.07 -0.00 -0.16 -0.01 -0.01 0.17 0.04 -0.04 0.08 6 6 0.08 -0.08 -0.09 0.03 -0.08 -0.06 0.07 -0.06 -0.09 7 6 -0.03 -0.11 0.12 0.00 -0.12 -0.15 0.00 -0.09 -0.07 8 6 -0.08 -0.09 -0.01 -0.06 -0.07 0.09 -0.07 -0.07 -0.01 9 6 -0.07 -0.01 -0.12 -0.10 -0.05 0.20 -0.01 -0.08 -0.12 10 1 -0.11 0.00 -0.23 -0.15 -0.04 0.32 -0.00 -0.07 -0.26 11 7 0.03 -0.00 -0.00 -0.03 -0.01 0.02 -0.16 0.10 0.06 12 8 -0.01 0.14 0.02 -0.07 0.13 0.02 -0.18 0.20 0.05 13 8 0.16 -0.06 -0.01 0.10 -0.05 -0.04 -0.08 0.07 0.00 14 1 -0.20 -0.21 -0.03 0.08 0.00 0.09 -0.20 0.04 0.02 15 1 -0.05 -0.15 0.30 0.06 -0.18 -0.39 0.02 -0.18 -0.12 16 1 0.16 -0.11 -0.14 0.09 -0.10 -0.17 0.11 -0.08 -0.16 17 1 0.16 0.03 -0.31 -0.03 0.02 0.34 0.00 -0.03 0.21 18 1 -0.10 0.18 0.28 0.03 0.09 -0.16 0.05 -0.11 0.03 19 8 0.02 0.04 -0.02 0.13 0.15 -0.10 0.05 -0.11 0.06 20 1 0.08 -0.18 -0.16 0.16 -0.13 0.19 -0.09 0.26 -0.16 21 1 -0.19 -0.20 -0.06 -0.03 -0.11 0.09 0.27 0.24 -0.08 22 1 0.05 -0.07 -0.07 -0.19 -0.18 0.09 0.32 0.27 -0.08 10 11 12 A A A Frequencies -- 336.1170 366.2654 383.0620 Red. masses -- 4.8732 4.9363 3.5499 Frc consts -- 0.3244 0.3902 0.3069 IR Inten -- 1.3902 4.1700 6.4743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.18 0.07 0.04 -0.01 0.02 0.00 -0.01 -0.01 2 6 -0.12 -0.02 -0.03 0.03 -0.11 0.01 -0.00 0.06 0.02 3 7 -0.01 -0.03 -0.07 0.02 -0.06 -0.07 0.00 0.05 0.06 4 6 0.03 0.01 -0.04 -0.01 0.19 -0.06 0.04 -0.12 -0.08 5 6 0.17 -0.02 0.06 0.08 0.19 -0.09 0.06 -0.13 -0.15 6 6 0.22 -0.05 0.01 0.08 0.07 0.16 -0.06 -0.01 0.24 7 6 0.20 -0.04 -0.01 0.04 -0.04 -0.05 0.04 -0.01 -0.09 8 6 0.07 0.01 -0.01 -0.06 0.00 -0.08 0.05 -0.00 -0.16 9 6 0.06 0.03 -0.10 -0.09 0.16 0.11 0.01 -0.11 0.07 10 1 0.09 0.02 -0.14 -0.28 0.18 0.38 0.00 -0.13 0.39 11 7 -0.04 0.11 0.05 -0.04 -0.08 -0.05 -0.06 0.06 -0.01 12 8 -0.02 0.07 -0.00 -0.09 0.08 0.05 -0.05 0.06 0.04 13 8 -0.10 0.13 0.04 0.12 -0.15 -0.04 -0.06 0.03 0.03 14 1 -0.09 0.06 0.01 0.02 0.02 -0.08 0.07 0.19 -0.10 15 1 0.22 -0.13 -0.05 0.08 -0.14 -0.18 0.06 -0.03 -0.20 16 1 0.22 -0.05 -0.02 0.17 0.05 0.31 -0.17 0.04 0.50 17 1 0.23 0.06 0.15 0.19 0.24 -0.25 0.06 -0.18 -0.34 18 1 0.02 -0.03 -0.12 -0.11 -0.17 -0.11 0.05 0.15 0.20 19 8 -0.19 -0.03 0.00 -0.10 -0.15 0.07 0.05 0.07 -0.03 20 1 0.04 -0.25 0.18 -0.03 0.03 0.03 0.07 -0.05 -0.02 21 1 -0.25 -0.24 0.09 0.12 0.03 0.03 -0.08 -0.05 -0.02 22 1 -0.35 -0.27 0.09 0.02 0.01 0.03 0.02 -0.03 -0.01 13 14 15 A A A Frequencies -- 485.9823 499.7835 515.5894 Red. masses -- 4.3866 2.6565 1.4569 Frc consts -- 0.6104 0.3909 0.2282 IR Inten -- 0.4794 30.3487 69.8685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 -0.02 0.04 -0.02 0.02 -0.02 0.00 2 6 -0.03 0.03 -0.05 -0.02 -0.06 -0.01 0.00 0.04 0.07 3 7 0.08 -0.04 -0.02 -0.05 -0.06 -0.14 0.04 -0.00 -0.08 4 6 0.04 -0.05 0.23 -0.13 0.04 0.21 0.04 -0.01 -0.09 5 6 0.00 -0.06 -0.00 -0.00 -0.02 -0.03 -0.00 0.01 0.02 6 6 -0.02 0.07 -0.05 0.02 -0.09 0.04 -0.00 0.03 -0.02 7 6 0.06 0.16 0.05 0.05 -0.05 -0.01 -0.02 0.02 0.00 8 6 0.09 0.06 -0.04 0.02 -0.01 -0.07 -0.02 0.01 0.05 9 6 0.14 0.01 -0.00 -0.04 0.06 0.02 0.02 -0.02 -0.01 10 1 0.34 -0.01 -0.46 0.04 0.06 -0.27 -0.00 -0.02 0.09 11 7 -0.13 -0.08 -0.06 0.02 0.05 -0.02 -0.01 -0.02 0.02 12 8 -0.19 0.08 0.07 0.05 -0.01 0.01 -0.02 0.00 -0.01 13 8 0.06 -0.19 -0.06 -0.01 0.05 0.04 0.01 -0.02 -0.02 14 1 0.17 0.10 -0.04 -0.00 -0.02 -0.06 -0.00 0.01 0.05 15 1 -0.01 0.27 0.30 0.07 -0.07 -0.07 -0.02 0.02 -0.02 16 1 -0.12 0.11 -0.10 0.03 -0.10 -0.06 -0.00 0.03 -0.03 17 1 -0.03 -0.15 -0.23 0.15 0.00 -0.40 -0.04 0.01 0.14 18 1 0.16 0.05 0.05 -0.18 0.21 0.64 -0.09 0.35 0.86 19 8 -0.03 0.06 -0.02 0.08 0.03 0.03 -0.05 -0.03 -0.00 20 1 0.05 -0.05 0.08 -0.18 0.10 -0.05 0.10 -0.08 -0.05 21 1 -0.06 -0.05 0.04 0.08 0.09 -0.02 -0.15 -0.08 -0.04 22 1 -0.17 -0.07 0.03 0.05 0.11 -0.02 0.12 -0.05 -0.02 16 17 18 A A A Frequencies -- 540.5913 583.5167 604.8376 Red. masses -- 4.4801 3.2285 2.5082 Frc consts -- 0.7714 0.6477 0.5406 IR Inten -- 13.0431 4.7386 4.1770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.05 -0.01 -0.00 0.00 -0.02 0.01 0.02 2 6 -0.09 -0.08 0.11 -0.01 0.04 0.04 -0.04 0.13 0.26 3 7 -0.18 -0.03 0.03 0.03 -0.00 0.02 0.03 -0.05 -0.09 4 6 -0.10 -0.04 -0.21 0.01 0.04 0.06 0.00 0.01 0.05 5 6 -0.00 -0.08 0.03 -0.05 0.05 -0.07 -0.00 0.02 0.01 6 6 0.05 -0.06 0.00 -0.08 -0.02 0.12 0.01 -0.01 -0.01 7 6 0.19 0.07 0.01 -0.01 -0.04 -0.15 -0.02 -0.02 0.01 8 6 0.07 0.10 0.11 0.04 -0.05 0.17 0.01 -0.02 -0.04 9 6 0.05 0.11 -0.00 0.07 0.04 -0.09 -0.01 0.00 0.03 10 1 0.20 0.05 0.18 0.11 0.06 -0.47 -0.02 0.02 -0.10 11 7 -0.03 -0.06 0.04 0.01 -0.08 0.22 -0.00 0.03 -0.07 12 8 -0.07 0.02 -0.01 -0.01 0.01 -0.09 0.01 0.00 0.03 13 8 0.05 -0.07 -0.06 0.02 0.01 -0.09 -0.01 0.00 0.03 14 1 0.02 0.08 0.10 -0.11 0.24 0.25 0.09 -0.09 -0.06 15 1 0.17 0.15 0.04 0.04 0.01 -0.46 -0.02 -0.03 0.02 16 1 -0.10 -0.01 0.07 -0.02 -0.04 0.06 0.04 -0.02 -0.03 17 1 0.04 0.03 0.31 0.01 0.01 -0.43 0.01 0.00 -0.07 18 1 -0.22 -0.07 -0.02 0.05 -0.05 -0.13 0.09 -0.17 -0.43 19 8 0.18 0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.05 -0.10 20 1 -0.42 0.15 -0.25 0.05 -0.04 -0.03 0.08 -0.12 -0.25 21 1 -0.10 0.15 -0.14 -0.11 -0.04 -0.03 -0.51 -0.09 -0.23 22 1 0.21 0.18 -0.10 0.04 -0.04 -0.01 0.44 -0.07 -0.10 19 20 21 A A A Frequencies -- 644.3321 672.8920 690.3440 Red. masses -- 5.5382 5.0222 2.3143 Frc consts -- 1.3547 1.3398 0.6498 IR Inten -- 2.9143 3.5943 55.4487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.02 0.31 -0.01 0.05 -0.01 0.00 0.00 2 6 -0.05 -0.07 0.03 0.06 0.09 0.02 -0.01 0.01 0.02 3 7 -0.00 -0.05 -0.02 -0.13 0.10 -0.07 0.02 -0.03 -0.03 4 6 0.03 -0.07 0.07 -0.17 -0.05 0.04 -0.00 0.02 0.06 5 6 0.21 -0.02 0.03 0.05 -0.20 0.04 -0.00 0.02 -0.02 6 6 0.15 0.33 0.04 0.03 -0.02 0.02 0.01 -0.02 -0.08 7 6 -0.08 0.11 -0.03 0.14 0.11 0.01 0.00 -0.01 0.03 8 6 -0.23 0.08 0.03 -0.09 0.15 0.01 0.03 -0.02 -0.18 9 6 -0.15 -0.21 -0.03 -0.13 -0.01 -0.02 -0.02 -0.01 0.05 10 1 -0.07 -0.22 -0.15 0.09 -0.07 -0.13 -0.13 0.00 0.28 11 7 0.01 -0.01 0.06 -0.01 -0.00 0.05 0.01 -0.06 0.20 12 8 0.03 -0.08 -0.06 0.00 -0.06 -0.04 0.00 0.01 -0.07 13 8 0.06 0.00 -0.03 0.07 -0.01 -0.03 0.00 0.03 -0.06 14 1 -0.19 0.20 0.05 -0.17 0.19 0.02 -0.27 0.39 -0.05 15 1 0.02 -0.26 -0.17 0.16 0.04 0.02 -0.12 0.06 0.62 16 1 0.16 0.33 -0.11 -0.20 0.05 -0.08 -0.04 0.01 0.29 17 1 0.12 -0.15 -0.19 0.11 -0.18 -0.09 -0.05 0.06 0.26 18 1 0.03 -0.04 -0.04 -0.15 0.00 -0.27 0.03 -0.01 -0.01 19 8 0.11 0.01 0.01 -0.16 -0.06 -0.01 0.01 0.00 -0.01 20 1 -0.31 0.07 -0.09 0.43 -0.06 0.06 -0.01 -0.01 -0.02 21 1 -0.09 0.07 -0.05 0.21 -0.05 0.03 -0.05 -0.00 -0.02 22 1 -0.03 0.07 -0.04 0.31 -0.05 0.04 0.02 -0.01 -0.01 22 23 24 A A A Frequencies -- 776.9914 815.8699 856.5302 Red. masses -- 1.4005 8.4903 4.7701 Frc consts -- 0.4982 3.3298 2.0619 IR Inten -- 16.0114 147.5904 88.5866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.07 0.02 -0.02 0.05 -0.04 0.02 2 6 0.00 0.02 -0.00 0.02 0.02 -0.01 -0.03 -0.04 0.02 3 7 0.03 -0.03 0.01 0.14 -0.06 0.06 -0.14 0.12 -0.07 4 6 0.01 -0.01 0.02 0.04 0.02 -0.01 -0.01 0.00 -0.05 5 6 -0.02 -0.02 0.03 -0.05 0.01 -0.04 -0.03 0.11 0.04 6 6 -0.03 -0.02 0.02 -0.04 -0.16 -0.01 0.01 0.12 0.01 7 6 0.01 0.02 0.11 0.02 -0.06 -0.02 -0.01 0.07 0.10 8 6 -0.01 0.04 -0.07 -0.09 0.09 0.04 0.27 -0.26 -0.08 9 6 0.03 0.04 -0.06 0.01 0.08 0.01 0.01 -0.15 0.06 10 1 -0.13 0.03 0.51 0.07 0.06 0.03 -0.05 -0.13 -0.09 11 7 0.00 -0.02 0.04 -0.26 0.32 -0.02 -0.11 0.11 0.08 12 8 -0.01 0.00 -0.01 -0.13 -0.34 -0.07 -0.06 -0.08 -0.02 13 8 0.00 -0.01 -0.02 0.36 0.08 0.04 0.09 0.03 -0.00 14 1 -0.38 -0.17 -0.08 -0.31 0.32 0.12 0.17 -0.01 -0.00 15 1 0.13 -0.05 -0.47 0.00 -0.11 0.12 0.03 0.19 -0.23 16 1 0.03 -0.06 -0.48 -0.06 -0.15 0.22 0.20 0.04 -0.51 17 1 0.01 -0.04 -0.14 -0.04 0.07 0.16 -0.03 0.06 -0.20 18 1 0.06 -0.03 -0.01 0.17 -0.03 0.10 -0.17 0.10 -0.11 19 8 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 20 1 0.04 -0.01 0.01 0.07 -0.04 0.03 -0.19 0.06 -0.06 21 1 -0.05 -0.01 -0.00 -0.15 -0.05 0.01 0.18 0.07 -0.02 22 1 -0.03 -0.02 -0.00 -0.16 -0.05 -0.01 0.21 0.09 0.01 25 26 27 A A A Frequencies -- 896.8735 931.2187 947.4318 Red. masses -- 2.1199 3.4466 3.1890 Frc consts -- 1.0047 1.7609 1.6866 IR Inten -- 44.0031 15.6840 18.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.01 -0.08 -0.08 0.03 0.13 -0.05 0.04 2 6 -0.03 0.02 -0.01 0.02 -0.08 0.05 -0.12 -0.01 -0.01 3 7 -0.05 -0.06 -0.01 0.04 0.28 -0.13 -0.11 -0.07 0.01 4 6 -0.03 0.00 0.13 0.04 0.03 0.09 -0.02 -0.07 0.01 5 6 0.00 0.01 -0.09 0.07 -0.10 -0.01 0.04 0.02 0.00 6 6 0.03 0.07 -0.03 -0.06 -0.05 -0.02 0.07 0.06 0.00 7 6 0.04 0.04 -0.05 -0.10 -0.03 -0.02 -0.19 -0.13 0.00 8 6 0.05 -0.09 0.12 -0.01 0.04 0.03 -0.01 0.07 -0.03 9 6 0.02 -0.03 -0.14 0.09 0.05 -0.06 0.20 0.09 0.01 10 1 -0.32 0.01 0.53 0.06 0.02 0.32 0.46 0.00 0.19 11 7 -0.02 0.03 -0.04 0.00 0.00 -0.02 -0.01 -0.00 -0.00 12 8 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 13 8 0.01 -0.00 0.01 0.00 -0.01 0.00 0.02 0.00 -0.00 14 1 -0.19 -0.33 0.06 -0.11 0.02 0.03 0.06 0.25 0.02 15 1 0.02 0.13 0.00 -0.11 0.02 -0.04 -0.16 -0.38 -0.01 16 1 -0.09 0.14 0.47 -0.13 -0.02 0.15 0.35 -0.03 0.05 17 1 -0.11 0.03 0.29 0.01 -0.13 0.11 0.02 0.01 0.02 18 1 -0.05 -0.05 0.02 0.19 0.33 -0.26 -0.04 -0.02 0.01 19 8 -0.00 0.03 -0.02 0.01 -0.11 0.06 -0.04 0.09 -0.05 20 1 0.05 0.00 0.01 -0.53 0.08 -0.12 -0.07 0.03 -0.03 21 1 0.06 0.01 0.00 0.13 0.12 -0.07 0.27 0.07 -0.01 22 1 0.07 0.01 0.01 0.18 0.14 0.01 0.32 0.09 0.03 28 29 30 A A A Frequencies -- 996.3609 999.7470 1022.2268 Red. masses -- 1.3438 2.9087 1.8552 Frc consts -- 0.7860 1.7129 1.1422 IR Inten -- 9.9570 30.3431 26.5465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.04 0.12 -0.06 -0.03 0.08 -0.04 2 6 -0.01 -0.00 -0.00 0.09 0.02 -0.01 0.07 0.01 -0.00 3 7 0.00 -0.00 0.00 -0.07 -0.01 -0.01 -0.06 0.04 -0.04 4 6 0.00 -0.01 -0.00 -0.04 0.01 -0.02 -0.03 -0.01 0.07 5 6 -0.02 0.03 0.08 0.11 -0.17 0.08 -0.02 0.06 -0.12 6 6 -0.02 -0.02 0.05 0.02 0.08 -0.01 0.01 -0.02 0.06 7 6 0.02 -0.01 -0.07 -0.15 -0.02 -0.04 -0.00 -0.03 0.03 8 6 -0.01 0.01 0.04 0.08 -0.10 -0.01 0.00 0.06 0.01 9 6 0.00 -0.03 -0.09 0.04 0.17 -0.01 0.05 -0.09 -0.04 10 1 -0.22 -0.02 0.38 -0.15 0.22 0.09 0.23 -0.17 0.13 11 7 -0.00 0.01 -0.03 -0.02 0.01 0.02 0.00 -0.00 -0.02 12 8 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 13 8 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.02 -0.00 14 1 0.17 0.33 0.09 0.09 -0.05 -0.00 0.17 0.35 0.07 15 1 -0.10 0.11 0.52 -0.20 0.03 0.11 0.03 -0.13 -0.04 16 1 0.09 -0.08 -0.34 -0.06 0.11 -0.03 0.23 -0.10 -0.26 17 1 0.13 0.01 -0.43 0.11 -0.25 -0.15 -0.11 0.15 0.46 18 1 0.01 -0.00 -0.01 -0.21 -0.09 0.02 -0.16 -0.02 -0.04 19 8 0.00 0.01 -0.00 0.03 -0.06 0.04 0.02 -0.06 0.04 20 1 -0.03 0.00 -0.01 0.44 -0.07 0.11 0.29 -0.05 0.06 21 1 0.02 0.01 -0.01 -0.33 -0.15 0.07 -0.25 -0.10 0.04 22 1 0.04 0.01 0.00 -0.38 -0.18 -0.05 -0.25 -0.13 -0.03 31 32 33 A A A Frequencies -- 1029.2424 1055.9795 1062.0375 Red. masses -- 1.6378 1.3247 1.7567 Frc consts -- 1.0222 0.8703 1.1674 IR Inten -- 10.4877 5.4196 4.8341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.02 0.06 0.15 2 6 0.04 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.09 -0.17 3 7 -0.04 0.04 -0.02 0.02 -0.02 0.01 0.00 0.01 0.02 4 6 -0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 5 6 -0.07 0.09 0.10 0.03 -0.01 0.01 0.00 -0.00 -0.00 6 6 0.03 -0.01 -0.11 -0.01 -0.04 -0.06 -0.00 0.00 0.00 7 6 0.01 -0.02 0.03 -0.03 0.01 0.10 0.00 0.00 -0.01 8 6 -0.01 0.05 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 9 6 0.05 -0.07 -0.01 -0.04 0.00 -0.07 -0.00 0.00 0.01 10 1 0.24 -0.15 0.16 -0.30 0.07 0.04 0.01 0.00 -0.01 11 7 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 12 8 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.12 -0.13 -0.03 0.65 0.45 0.06 -0.04 -0.04 -0.01 15 1 0.05 -0.09 -0.13 0.07 -0.08 -0.38 -0.01 0.01 0.02 16 1 0.02 0.03 0.60 -0.13 0.01 0.25 -0.01 0.01 -0.02 17 1 0.07 0.02 -0.59 0.11 0.04 0.00 -0.00 -0.00 0.02 18 1 -0.08 0.00 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.02 19 8 0.01 -0.03 0.02 -0.00 0.02 -0.01 -0.01 0.02 0.03 20 1 0.14 -0.02 0.02 -0.02 -0.00 -0.02 0.08 -0.13 -0.34 21 1 -0.14 -0.05 0.01 -0.00 0.01 -0.02 -0.58 0.02 -0.25 22 1 -0.12 -0.07 -0.02 0.06 0.01 0.00 0.60 -0.17 -0.03 34 35 36 A A A Frequencies -- 1088.3646 1123.8607 1202.5395 Red. masses -- 1.4029 1.6200 1.6270 Frc consts -- 0.9791 1.2055 1.3862 IR Inten -- 106.9174 1.6144 63.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.05 -0.06 0.02 2 6 -0.01 -0.00 0.00 -0.03 -0.01 0.00 0.15 0.10 -0.03 3 7 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.02 -0.03 0.01 4 6 0.00 0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 0.00 5 6 0.01 -0.01 0.01 0.14 0.03 0.02 -0.03 -0.04 -0.00 6 6 -0.00 0.01 -0.02 -0.04 -0.10 0.00 0.07 -0.02 0.01 7 6 -0.01 0.01 0.03 -0.10 0.05 -0.02 -0.03 0.01 0.00 8 6 0.04 -0.06 0.03 0.02 0.04 0.00 0.03 0.05 -0.00 9 6 -0.01 0.01 0.03 -0.02 -0.06 0.01 -0.03 0.00 -0.00 10 1 -0.01 0.02 -0.09 0.14 -0.11 -0.01 -0.12 0.03 -0.04 11 7 -0.01 0.03 -0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.07 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 13 8 -0.04 -0.06 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 14 1 -0.65 0.67 0.26 -0.16 -0.11 -0.02 -0.04 0.06 0.00 15 1 0.03 -0.03 -0.12 -0.19 0.66 -0.15 -0.08 0.34 -0.10 16 1 -0.06 0.03 0.07 0.05 -0.14 0.04 0.58 -0.18 0.15 17 1 0.01 -0.02 -0.03 0.48 0.32 0.08 -0.30 -0.26 -0.03 18 1 -0.01 -0.01 0.01 -0.06 -0.06 0.01 -0.24 -0.16 0.06 19 8 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.00 20 1 0.02 -0.00 0.00 0.07 -0.01 0.02 -0.34 0.04 -0.09 21 1 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.03 0.09 -0.11 22 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.04 0.12 0.03 37 38 39 A A A Frequencies -- 1213.3692 1259.2918 1312.7360 Red. masses -- 1.5906 2.4374 1.5046 Frc consts -- 1.3797 2.2773 1.5276 IR Inten -- 131.1818 48.2020 13.9567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.02 0.03 0.03 -0.01 0.01 0.01 -0.00 2 6 -0.14 -0.10 0.02 -0.08 -0.03 -0.00 -0.03 -0.02 0.01 3 7 0.05 0.04 -0.01 -0.14 0.00 -0.03 -0.00 -0.00 -0.00 4 6 -0.02 -0.04 -0.01 0.24 0.08 0.03 0.05 0.10 0.01 5 6 -0.04 -0.01 -0.01 0.03 -0.00 0.01 0.03 0.00 0.01 6 6 0.05 -0.00 0.01 -0.03 -0.07 0.00 0.01 -0.01 -0.00 7 6 -0.01 0.01 0.01 0.01 0.01 -0.00 0.04 -0.01 0.02 8 6 0.00 0.02 -0.00 -0.02 0.09 -0.01 -0.12 -0.10 -0.02 9 6 -0.05 0.03 -0.01 0.09 -0.06 0.04 0.00 0.02 -0.02 10 1 -0.13 0.06 -0.04 -0.66 0.18 -0.27 0.54 -0.17 0.22 11 7 -0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 -0.00 12 8 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.01 -0.00 -0.00 13 8 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 0.01 14 1 0.03 0.03 -0.00 -0.15 -0.02 -0.02 0.17 0.13 0.02 15 1 -0.06 0.36 -0.08 0.02 -0.10 0.01 -0.01 0.38 -0.09 16 1 0.55 -0.16 0.13 -0.09 -0.06 -0.00 -0.19 0.05 -0.03 17 1 -0.29 -0.22 -0.03 -0.26 -0.26 -0.03 -0.36 -0.35 -0.06 18 1 0.34 0.22 -0.05 -0.34 -0.11 0.01 -0.24 -0.16 0.02 19 8 0.03 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.02 -0.01 20 1 0.30 -0.04 0.08 0.15 -0.01 0.03 0.03 -0.00 0.01 21 1 -0.03 -0.08 0.10 0.01 -0.04 0.07 0.02 -0.01 0.03 22 1 -0.03 -0.11 -0.03 0.02 -0.07 -0.02 0.02 -0.03 -0.01 40 41 42 A A A Frequencies -- 1347.4414 1366.5170 1403.7667 Red. masses -- 3.2373 6.8761 1.2768 Frc consts -- 3.4630 7.5652 1.4824 IR Inten -- 127.8967 175.7185 15.5297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.14 0.01 -0.02 2 6 -0.05 -0.05 0.02 0.02 0.03 -0.01 0.03 0.02 -0.00 3 7 0.08 -0.00 0.01 -0.09 0.00 -0.02 0.00 0.00 0.00 4 6 -0.02 0.17 -0.02 0.11 -0.09 0.03 -0.01 0.01 -0.00 5 6 0.04 -0.04 0.02 -0.04 -0.00 -0.01 -0.02 -0.02 -0.00 6 6 -0.02 -0.03 0.00 -0.00 -0.05 0.00 0.01 -0.00 0.00 7 6 -0.07 -0.02 -0.03 0.02 0.13 -0.01 -0.00 0.02 -0.00 8 6 0.21 0.15 0.04 -0.24 -0.08 -0.04 -0.01 -0.01 -0.00 9 6 -0.13 -0.08 -0.04 0.14 0.07 0.03 0.02 -0.00 0.00 10 1 0.25 -0.21 0.12 -0.17 0.17 0.01 -0.00 -0.00 0.01 11 7 -0.08 0.09 0.06 -0.24 0.22 0.14 0.01 -0.00 -0.00 12 8 0.09 0.02 -0.00 0.31 0.05 -0.02 -0.00 -0.00 0.00 13 8 -0.04 -0.12 -0.04 -0.08 -0.24 -0.08 0.00 0.01 0.00 14 1 0.04 -0.28 -0.05 0.41 -0.29 -0.13 -0.00 0.01 0.00 15 1 -0.03 -0.50 0.15 0.03 0.03 0.00 0.01 -0.03 0.00 16 1 -0.04 -0.03 -0.02 0.25 -0.13 0.08 0.06 -0.02 0.01 17 1 -0.27 -0.33 -0.05 0.26 0.25 0.03 0.07 0.05 0.01 18 1 -0.26 -0.22 0.05 0.01 0.07 -0.02 -0.03 -0.02 0.00 19 8 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.00 -0.01 0.00 20 1 0.07 -0.02 0.02 -0.03 0.01 -0.01 0.42 -0.22 0.08 21 1 0.06 -0.02 0.07 -0.02 0.01 -0.03 0.52 0.12 0.31 22 1 0.07 -0.05 -0.03 -0.03 0.01 0.01 0.56 -0.09 -0.17 43 44 45 A A A Frequencies -- 1424.0041 1462.9175 1475.2885 Red. masses -- 2.9189 1.0881 2.6161 Frc consts -- 3.4873 1.3720 3.3547 IR Inten -- 228.6606 11.5516 183.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.02 -0.04 0.02 0.00 -0.00 -0.01 2 6 -0.04 -0.04 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 3 7 0.08 0.02 0.00 -0.02 -0.01 0.00 0.04 0.01 0.01 4 6 -0.06 0.17 -0.02 0.00 0.04 -0.01 -0.09 0.08 -0.03 5 6 -0.10 -0.15 0.00 -0.00 -0.01 0.00 -0.13 -0.04 -0.02 6 6 0.03 -0.04 0.01 0.01 -0.01 0.00 0.25 -0.01 0.05 7 6 -0.03 0.22 -0.03 -0.01 0.02 -0.00 -0.08 -0.07 -0.00 8 6 -0.06 -0.10 -0.01 -0.00 -0.00 0.00 -0.01 0.06 -0.01 9 6 0.11 -0.07 0.02 0.00 -0.01 0.00 0.12 -0.09 0.03 10 1 0.02 -0.06 0.07 0.03 -0.03 0.02 -0.31 0.04 -0.08 11 7 0.04 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.03 0.01 12 8 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 13 8 0.01 0.04 0.02 -0.00 0.00 0.00 -0.01 -0.03 -0.01 14 1 0.01 0.04 0.02 0.01 0.00 0.00 0.02 0.03 -0.02 15 1 0.07 -0.45 0.06 -0.00 -0.04 0.00 -0.17 0.43 -0.10 16 1 0.51 -0.19 0.14 -0.00 -0.01 0.00 -0.63 0.26 -0.16 17 1 0.32 0.18 0.02 -0.02 -0.03 -0.01 -0.01 0.08 -0.01 18 1 -0.24 -0.19 0.02 0.11 0.07 -0.00 0.04 0.00 -0.00 19 8 -0.01 0.03 -0.02 0.02 -0.02 0.01 -0.00 0.00 -0.00 20 1 -0.13 0.08 -0.01 0.41 -0.22 0.05 -0.04 0.05 0.11 21 1 -0.12 -0.09 0.01 0.01 0.39 -0.51 -0.07 -0.07 0.04 22 1 -0.11 -0.06 0.02 -0.14 0.55 0.15 0.05 0.04 -0.01 46 47 48 A A A Frequencies -- 1479.9691 1519.2744 1585.2659 Red. masses -- 1.0521 1.7193 3.3322 Frc consts -- 1.3577 2.3381 4.9338 IR Inten -- 14.5949 115.2947 119.8623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.00 0.01 -0.00 0.01 0.00 0.00 2 6 0.01 -0.01 -0.02 0.03 0.07 -0.04 -0.05 0.01 -0.01 3 7 -0.00 0.00 0.00 -0.12 -0.09 0.01 -0.04 0.00 -0.01 4 6 0.01 -0.01 0.00 0.05 0.11 -0.01 0.24 0.06 0.04 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.21 -0.18 -0.02 6 6 -0.02 0.00 -0.00 0.05 -0.05 0.02 0.02 0.13 -0.01 7 6 0.01 0.00 0.00 -0.04 0.07 -0.01 0.04 -0.14 0.03 8 6 0.00 -0.00 0.00 0.02 -0.01 0.00 0.04 0.04 0.00 9 6 -0.01 0.01 -0.00 -0.04 -0.01 -0.01 -0.15 0.04 -0.04 10 1 0.02 -0.00 0.01 0.20 -0.10 0.07 0.31 -0.10 0.09 11 7 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 12 8 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 14 1 -0.00 -0.00 0.00 0.01 0.02 0.01 0.04 0.05 0.01 15 1 0.01 -0.03 0.01 -0.01 -0.15 0.02 -0.00 0.23 -0.03 16 1 0.04 -0.02 0.01 -0.07 -0.03 -0.01 0.17 0.11 0.02 17 1 -0.00 -0.01 0.00 -0.08 -0.09 -0.03 0.59 0.47 0.03 18 1 -0.01 -0.01 -0.01 0.73 0.47 -0.05 -0.11 -0.04 0.00 19 8 -0.00 -0.00 0.00 0.01 -0.04 0.02 0.01 -0.02 0.01 20 1 -0.03 0.20 0.68 -0.15 0.07 -0.03 0.01 0.01 0.00 21 1 -0.32 -0.28 0.08 -0.01 -0.10 0.13 -0.01 -0.00 -0.01 22 1 0.35 0.42 -0.01 0.05 -0.15 -0.04 -0.00 0.01 0.01 49 50 51 A A A Frequencies -- 1615.8551 1676.9707 1779.6283 Red. masses -- 4.8113 14.0983 8.7154 Frc consts -- 7.4015 23.3597 16.2629 IR Inten -- 31.7198 283.8191 164.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.03 0.02 2 6 -0.04 -0.02 0.01 0.02 -0.02 0.01 -0.39 0.45 -0.29 3 7 0.02 0.06 -0.02 -0.01 0.00 -0.00 0.12 0.01 0.01 4 6 0.16 -0.23 0.05 -0.01 -0.03 -0.00 -0.09 -0.01 -0.02 5 6 -0.08 0.10 -0.03 0.03 0.02 0.00 0.04 0.02 0.01 6 6 0.25 -0.19 0.07 -0.04 -0.00 -0.01 -0.02 0.00 -0.00 7 6 -0.15 0.23 -0.05 0.04 0.01 -0.00 0.01 -0.00 0.00 8 6 0.05 -0.05 0.01 -0.06 -0.05 -0.01 -0.01 -0.01 -0.00 9 6 -0.18 0.14 -0.04 0.01 0.03 0.01 0.03 -0.00 0.00 10 1 0.28 0.01 0.10 -0.07 0.07 -0.02 0.04 -0.01 -0.00 11 7 0.03 -0.02 -0.00 0.61 0.53 0.13 0.01 0.01 0.00 12 8 -0.02 -0.00 0.00 -0.35 -0.11 -0.01 -0.01 -0.00 -0.00 13 8 0.00 0.02 0.00 -0.16 -0.33 -0.10 -0.00 -0.01 -0.00 14 1 -0.04 0.02 -0.00 0.07 0.02 -0.00 0.01 0.01 0.00 15 1 -0.09 -0.32 0.02 0.06 -0.07 0.03 0.01 -0.00 -0.01 16 1 -0.43 -0.01 -0.08 0.06 -0.03 0.02 0.02 -0.01 0.00 17 1 -0.10 0.10 -0.04 -0.04 -0.03 0.00 -0.04 -0.05 0.00 18 1 -0.42 -0.22 0.03 -0.00 0.00 -0.00 -0.40 -0.30 0.09 19 8 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.20 -0.30 0.19 20 1 0.04 -0.01 0.01 0.01 -0.00 0.00 -0.20 0.08 -0.06 21 1 0.00 0.02 -0.03 -0.00 0.00 -0.01 0.09 -0.05 0.10 22 1 -0.01 0.03 0.01 -0.00 0.01 0.00 0.15 -0.09 -0.02 52 53 54 A A A Frequencies -- 2885.2103 3038.9143 3097.2068 Red. masses -- 1.0747 1.0392 1.0998 Frc consts -- 5.2708 5.6544 6.2157 IR Inten -- 61.7346 3.8577 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 0.03 -0.01 0.01 -0.03 -0.09 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 7 -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 -0.01 0.02 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 7 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 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.07 -0.23 0.97 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 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 0.00 0.00 0.00 0.13 0.31 -0.09 0.04 0.06 -0.04 21 1 0.00 -0.00 0.00 0.29 -0.51 -0.40 -0.27 0.48 0.35 22 1 0.00 -0.00 -0.00 0.11 -0.11 0.58 0.15 -0.16 0.71 55 56 57 A A A Frequencies -- 3159.7048 3165.1399 3200.6913 Red. masses -- 1.1005 1.0912 1.0914 Frc consts -- 6.4735 6.4408 6.5873 IR Inten -- 0.2205 2.2746 5.1599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 7 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 0.05 -0.07 0.02 0.01 -0.01 0.00 6 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.08 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 11 7 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 8 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 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.36 -0.07 -0.07 16 1 0.00 0.00 -0.00 -0.04 -0.13 0.01 0.28 0.87 -0.04 17 1 0.01 -0.01 0.00 -0.61 0.75 -0.20 -0.08 0.10 -0.03 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 0.38 0.82 -0.24 0.00 0.01 -0.00 -0.00 0.00 -0.00 21 1 -0.08 0.13 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.05 0.04 -0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 3216.3724 3238.9249 3598.9005 Red. masses -- 1.0960 1.0913 1.0778 Frc consts -- 6.6805 6.7454 8.2248 IR Inten -- 29.1373 40.9321 58.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.06 0.03 4 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.08 -0.01 -0.01 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 -0.02 -0.08 -0.01 -0.00 0.00 -0.00 10 1 0.01 0.05 0.00 0.28 0.95 0.09 -0.00 -0.00 -0.00 11 7 -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 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.89 0.16 0.16 -0.04 -0.01 -0.01 0.00 0.00 0.00 16 1 0.11 0.35 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 17 1 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.53 0.77 -0.36 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 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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: 181.06132 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1224.592884 3750.095034 4816.781908 X 0.999869 0.013587 0.008750 Y -0.013551 0.999900 -0.004150 Z -0.008805 0.004031 0.999953 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07073 0.02310 0.01798 Rotational constants (GHZ): 1.47375 0.48125 0.37468 Zero-point vibrational energy 435382.6 (Joules/Mol) 104.05894 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.39 42.86 56.64 108.01 136.01 (Kelvin) 176.46 270.89 382.76 425.78 483.60 526.97 551.14 699.22 719.08 741.82 777.79 839.55 870.23 927.05 968.14 993.25 1117.92 1173.85 1232.36 1290.40 1339.82 1363.14 1433.54 1438.41 1470.76 1480.85 1519.32 1528.04 1565.91 1616.98 1730.19 1745.77 1811.84 1888.73 1938.67 1966.11 2019.71 2048.82 2104.81 2122.61 2129.35 2185.90 2280.84 2324.86 2412.79 2560.49 4151.17 4372.32 4456.19 4546.11 4553.93 4605.08 4627.64 4660.09 5178.02 Zero-point correction= 0.165828 (Hartree/Particle) Thermal correction to Energy= 0.178328 Thermal correction to Enthalpy= 0.179272 Thermal correction to Gibbs Free Energy= 0.124237 Sum of electronic and zero-point Energies= -645.076261 Sum of electronic and thermal Energies= -645.063762 Sum of electronic and thermal Enthalpies= -645.062817 Sum of electronic and thermal Free Energies= -645.117852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.902 44.918 115.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.488 Rotational 0.889 2.981 31.470 Vibrational 110.125 38.956 42.872 Vibration 1 0.593 1.984 6.062 Vibration 2 0.594 1.984 5.843 Vibration 3 0.594 1.981 5.291 Vibration 4 0.599 1.966 4.016 Vibration 5 0.603 1.953 3.564 Vibration 6 0.610 1.930 3.058 Vibration 7 0.633 1.856 2.245 Vibration 8 0.672 1.735 1.622 Vibration 9 0.690 1.681 1.440 Vibration 10 0.717 1.603 1.231 Vibration 11 0.739 1.542 1.095 Vibration 12 0.752 1.506 1.027 Vibration 13 0.842 1.281 0.694 Vibration 14 0.855 1.250 0.659 Vibration 15 0.871 1.215 0.620 Vibration 16 0.896 1.160 0.564 Vibration 17 0.940 1.067 0.479 Vibration 18 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.715888D-57 -57.145155 -131.581582 Total V=0 0.135077D+20 19.130580 44.049789 Vib (Bot) 0.444029D-71 -71.352589 -164.295407 Vib (Bot) 1 0.776163D+01 0.889953 2.049193 Vib (Bot) 2 0.695003D+01 0.841987 1.938746 Vib (Bot) 3 0.525596D+01 0.720652 1.659362 Vib (Bot) 4 0.274530D+01 0.438589 1.009889 Vib (Bot) 5 0.217315D+01 0.337090 0.776178 Vib (Bot) 6 0.166519D+01 0.221464 0.509940 Vib (Bot) 7 0.106365D+01 0.026798 0.061706 Vib (Bot) 8 0.727927D+00 -0.137912 -0.317554 Vib (Bot) 9 0.644092D+00 -0.191052 -0.439914 Vib (Bot) 10 0.553791D+00 -0.256654 -0.590968 Vib (Bot) 11 0.498331D+00 -0.302482 -0.696491 Vib (Bot) 12 0.470987D+00 -0.326991 -0.752924 Vib (Bot) 13 0.342371D+00 -0.465504 -1.071862 Vib (Bot) 14 0.328911D+00 -0.482921 -1.111967 Vib (Bot) 15 0.314330D+00 -0.502614 -1.157311 Vib (Bot) 16 0.292913D+00 -0.533262 -1.227881 Vib (Bot) 17 0.260224D+00 -0.584653 -1.346214 Vib (Bot) 18 0.245646D+00 -0.609690 -1.403863 Vib (V=0) 0.837813D+05 4.923147 11.335965 Vib (V=0) 1 0.827772D+01 0.917911 2.113568 Vib (V=0) 2 0.746799D+01 0.873204 2.010627 Vib (V=0) 3 0.577969D+01 0.761904 1.754349 Vib (V=0) 4 0.329046D+01 0.517256 1.191026 Vib (V=0) 5 0.272993D+01 0.436151 1.004276 Vib (V=0) 6 0.223864D+01 0.349984 0.805868 Vib (V=0) 7 0.167531D+01 0.224095 0.515997 Vib (V=0) 8 0.138311D+01 0.140856 0.324332 Vib (V=0) 9 0.131539D+01 0.119053 0.274130 Vib (V=0) 10 0.124611D+01 0.095557 0.220029 Vib (V=0) 11 0.120593D+01 0.081321 0.187249 Vib (V=0) 12 0.118690D+01 0.074413 0.171343 Vib (V=0) 13 0.110598D+01 0.043749 0.100736 Vib (V=0) 14 0.109848D+01 0.040794 0.093931 Vib (V=0) 15 0.109060D+01 0.037664 0.086724 Vib (V=0) 16 0.107948D+01 0.033215 0.076480 Vib (V=0) 17 0.106366D+01 0.026804 0.061719 Vib (V=0) 18 0.105708D+01 0.024109 0.055514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957618D+08 7.981192 18.377375 Rotational 0.168361D+07 6.226241 14.336450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003787 0.000000518 0.000001694 2 6 -0.000042329 -0.000014605 0.000000013 3 7 0.000023387 0.000001946 0.000012493 4 6 0.000019344 0.000025502 -0.000007370 5 6 -0.000020547 -0.000025374 -0.000032820 6 6 0.000008332 0.000006044 0.000019940 7 6 0.000001271 -0.000000061 0.000003304 8 6 -0.000020359 -0.000003843 0.000007359 9 6 0.000003024 -0.000003098 0.000015924 10 1 0.000000938 -0.000000211 -0.000004148 11 7 0.000014807 0.000003007 0.000022340 12 8 -0.000006531 0.000003159 -0.000018909 13 8 -0.000005416 -0.000007110 -0.000006454 14 1 0.000003166 -0.000000874 -0.000001416 15 1 -0.000000174 -0.000004210 0.000002651 16 1 -0.000000163 0.000003537 -0.000004348 17 1 0.000000619 0.000005240 0.000003528 18 1 -0.000000723 0.000002765 0.000000870 19 8 0.000016259 0.000007920 -0.000012771 20 1 0.000000090 -0.000000839 -0.000002255 21 1 0.000000248 0.000000970 0.000001034 22 1 0.000000969 -0.000000386 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042329 RMS 0.000011754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027417 RMS 0.000005969 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 --- 0.00006 0.00098 0.00186 0.00456 0.00583 Eigenvalues --- 0.00746 0.01233 0.01405 0.01843 0.01916 Eigenvalues --- 0.02301 0.02428 0.02844 0.03021 0.03802 Eigenvalues --- 0.04178 0.04421 0.05454 0.05549 0.07624 Eigenvalues --- 0.10879 0.11124 0.11914 0.12331 0.12485 Eigenvalues --- 0.12748 0.12982 0.13037 0.13941 0.16656 Eigenvalues --- 0.17989 0.18266 0.19019 0.19906 0.20800 Eigenvalues --- 0.23402 0.26982 0.27775 0.28740 0.30274 Eigenvalues --- 0.31354 0.32986 0.33406 0.33863 0.35181 Eigenvalues --- 0.35386 0.35489 0.36066 0.36198 0.36708 Eigenvalues --- 0.37518 0.38471 0.40993 0.43042 0.46231 Eigenvalues --- 0.51202 0.55277 0.62406 0.81772 0.84331 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014871 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84115 -0.00000 0.00000 -0.00000 -0.00000 2.84115 R2 2.05346 0.00000 0.00000 0.00001 0.00001 2.05347 R3 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R4 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R5 2.66440 0.00003 0.00000 0.00012 0.00012 2.66452 R6 2.28363 -0.00002 0.00000 -0.00005 -0.00005 2.28358 R7 2.61730 -0.00000 0.00000 -0.00002 -0.00002 2.61728 R8 1.90917 0.00000 0.00000 0.00000 0.00000 1.90917 R9 2.66907 -0.00002 0.00000 -0.00007 -0.00007 2.66900 R10 2.61672 0.00001 0.00000 0.00005 0.00005 2.61676 R11 2.65812 0.00002 0.00000 0.00007 0.00007 2.65819 R12 2.05250 0.00000 0.00000 0.00001 0.00001 2.05251 R13 2.57463 0.00001 0.00000 0.00000 0.00000 2.57464 R14 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R15 2.76928 0.00001 0.00000 0.00003 0.00003 2.76931 R16 2.04489 0.00000 0.00000 0.00001 0.00001 2.04490 R17 2.76150 0.00000 0.00000 0.00000 0.00000 2.76151 R18 3.00432 -0.00000 0.00000 0.00001 0.00001 3.00433 R19 2.10473 -0.00000 0.00000 -0.00002 -0.00002 2.10471 R20 2.04006 0.00000 0.00000 0.00001 0.00001 2.04006 R21 2.27969 -0.00002 0.00000 -0.00003 -0.00003 2.27965 R22 2.27603 0.00001 0.00000 0.00002 0.00002 2.27605 A1 1.89833 0.00000 0.00000 0.00002 0.00002 1.89836 A2 1.92368 -0.00000 0.00000 -0.00001 -0.00001 1.92366 A3 1.93903 0.00000 0.00000 -0.00000 -0.00000 1.93903 A4 1.90147 0.00000 0.00000 -0.00000 -0.00000 1.90147 A5 1.91340 -0.00000 0.00000 -0.00001 -0.00001 1.91339 A6 1.88762 0.00000 0.00000 0.00001 0.00001 1.88763 A7 2.00052 -0.00001 0.00000 -0.00006 -0.00006 2.00046 A8 2.18026 0.00000 0.00000 0.00005 0.00005 2.18031 A9 2.10237 0.00000 0.00000 0.00001 0.00001 2.10238 A10 2.16594 0.00001 0.00000 0.00004 0.00004 2.16599 A11 2.04619 -0.00000 0.00000 -0.00005 -0.00005 2.04614 A12 2.05135 -0.00000 0.00000 -0.00004 -0.00004 2.05131 A13 2.08885 -0.00000 0.00000 0.00001 0.00001 2.08887 A14 2.14259 0.00000 0.00000 0.00002 0.00002 2.14261 A15 2.05026 -0.00000 0.00000 -0.00003 -0.00003 2.05022 A16 2.15925 0.00000 0.00000 0.00002 0.00002 2.15927 A17 2.06607 0.00000 0.00000 0.00005 0.00005 2.06612 A18 2.05765 -0.00001 0.00000 -0.00007 -0.00007 2.05758 A19 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A20 2.08043 -0.00001 0.00000 -0.00006 -0.00006 2.08037 A21 2.10530 0.00001 0.00000 0.00006 0.00006 2.10535 A22 2.07209 -0.00000 0.00000 -0.00001 -0.00001 2.07209 A23 2.14129 0.00000 0.00000 0.00003 0.00003 2.14132 A24 2.06866 -0.00000 0.00000 -0.00002 -0.00002 2.06864 A25 2.07501 -0.00000 0.00000 -0.00003 -0.00003 2.07498 A26 1.97596 -0.00000 0.00000 -0.00001 -0.00001 1.97595 A27 1.82524 0.00000 0.00000 0.00003 0.00003 1.82527 A28 1.97087 0.00000 0.00000 -0.00002 -0.00002 1.97085 A29 1.83662 0.00000 0.00000 0.00003 0.00003 1.83665 A30 1.73110 0.00000 0.00000 0.00003 0.00003 1.73113 A31 2.09418 0.00001 0.00000 0.00005 0.00005 2.09422 A32 2.12271 -0.00001 0.00000 -0.00006 -0.00006 2.12265 A33 2.06604 0.00000 0.00000 0.00002 0.00002 2.06606 A34 2.00800 -0.00000 0.00000 -0.00000 -0.00000 2.00799 A35 2.02135 0.00000 0.00000 -0.00001 -0.00001 2.02134 A36 2.25319 0.00000 0.00000 0.00001 0.00001 2.25321 D1 3.01475 -0.00000 0.00000 -0.00004 -0.00004 3.01471 D2 -0.13626 0.00000 0.00000 -0.00000 -0.00000 -0.13627 D3 -1.18490 -0.00000 0.00000 -0.00004 -0.00004 -1.18494 D4 1.94728 0.00000 0.00000 0.00000 0.00000 1.94728 D5 0.90715 -0.00000 0.00000 -0.00004 -0.00004 0.90711 D6 -2.24386 0.00000 0.00000 -0.00000 -0.00000 -2.24386 D7 3.03902 -0.00000 0.00000 -0.00008 -0.00008 3.03894 D8 0.11518 0.00000 0.00000 0.00018 0.00018 0.11535 D9 -0.09361 -0.00000 0.00000 -0.00012 -0.00012 -0.09373 D10 -3.01746 0.00000 0.00000 0.00014 0.00014 -3.01732 D11 -2.71754 0.00000 0.00000 -0.00011 -0.00011 -2.71764 D12 0.48405 0.00000 0.00000 -0.00006 -0.00006 0.48400 D13 0.20572 -0.00000 0.00000 -0.00037 -0.00037 0.20535 D14 -2.87588 -0.00000 0.00000 -0.00031 -0.00031 -2.87619 D15 -3.13972 0.00000 0.00000 0.00008 0.00008 -3.13964 D16 -0.02070 0.00000 0.00000 0.00012 0.00012 -0.02058 D17 -0.05499 0.00000 0.00000 0.00004 0.00004 -0.05496 D18 3.06403 0.00000 0.00000 0.00008 0.00008 3.06411 D19 -3.03043 0.00000 0.00000 -0.00008 -0.00008 -3.03051 D20 0.08683 0.00000 0.00000 -0.00010 -0.00010 0.08672 D21 0.16991 0.00000 0.00000 -0.00003 -0.00003 0.16988 D22 -2.99602 0.00000 0.00000 -0.00005 -0.00005 -2.99607 D23 -0.01413 0.00000 0.00000 0.00002 0.00002 -0.01411 D24 3.12684 0.00000 0.00000 0.00001 0.00001 3.12685 D25 -3.13326 -0.00000 0.00000 -0.00002 -0.00002 -3.13328 D26 0.00772 -0.00000 0.00000 -0.00004 -0.00004 0.00768 D27 -0.03467 -0.00000 0.00000 -0.00007 -0.00007 -0.03475 D28 -3.12405 -0.00000 0.00000 -0.00011 -0.00011 -3.12416 D29 3.10755 -0.00000 0.00000 -0.00006 -0.00006 3.10749 D30 0.01817 -0.00000 0.00000 -0.00009 -0.00009 0.01808 D31 0.14784 0.00000 0.00000 0.00007 0.00007 0.14791 D32 2.52343 -0.00000 0.00000 -0.00002 -0.00002 2.52342 D33 -1.89368 0.00000 0.00000 0.00002 0.00002 -1.89365 D34 -3.04377 0.00000 0.00000 0.00010 0.00010 -3.04367 D35 -0.66818 -0.00000 0.00000 0.00002 0.00002 -0.66816 D36 1.19790 0.00000 0.00000 0.00006 0.00006 1.19796 D37 -0.21952 -0.00000 0.00000 -0.00002 -0.00002 -0.21953 D38 2.94563 -0.00000 0.00000 0.00000 0.00000 2.94563 D39 -2.59719 0.00000 0.00000 0.00006 0.00006 -2.59712 D40 0.56796 0.00000 0.00000 0.00009 0.00009 0.56804 D41 1.81600 -0.00000 0.00000 0.00002 0.00002 1.81603 D42 -1.30203 -0.00000 0.00000 0.00005 0.00005 -1.30199 D43 0.43318 0.00000 0.00000 -0.00018 -0.00018 0.43300 D44 -2.74344 0.00000 0.00000 -0.00020 -0.00020 -2.74364 D45 2.85525 -0.00000 0.00000 -0.00026 -0.00026 2.85498 D46 -0.32138 -0.00000 0.00000 -0.00029 -0.00029 -0.32166 D47 -1.49176 0.00000 0.00000 -0.00022 -0.00022 -1.49198 D48 1.61481 -0.00000 0.00000 -0.00024 -0.00024 1.61456 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-8.319601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5035 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4099 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0103 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4124 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4066 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0861 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3624 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0823 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4654 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0821 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4613 -DE/DX = 0.0 ! ! R18 R(8,11) 1.5898 -DE/DX = 0.0 ! ! R19 R(8,14) 1.1138 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0796 -DE/DX = 0.0 ! ! R21 R(11,12) 1.2064 -DE/DX = 0.0 ! ! R22 R(11,13) 1.2044 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7665 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.2187 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0983 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.9463 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.6295 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.1527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6213 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.9199 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.4567 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.0993 -DE/DX = 0.0 ! ! A11 A(2,3,18) 117.2379 -DE/DX = 0.0 ! ! A12 A(4,3,18) 117.5336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6826 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.7615 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.471 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.7158 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.3773 -DE/DX = 0.0 ! ! A18 A(6,5,17) 117.8948 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1756 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.1998 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.6245 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.7223 -DE/DX = 0.0 ! ! A23 A(6,7,15) 122.6869 -DE/DX = 0.0 ! ! A24 A(8,7,15) 118.5252 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.8891 -DE/DX = 0.0 ! ! A26 A(7,8,11) 113.214 -DE/DX = 0.0 ! ! A27 A(7,8,14) 104.5785 -DE/DX = 0.0 ! ! A28 A(9,8,11) 112.9228 -DE/DX = 0.0 ! ! A29 A(9,8,14) 105.2304 -DE/DX = 0.0 ! ! A30 A(11,8,14) 99.185 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.9877 -DE/DX = 0.0 ! ! A32 A(4,9,10) 121.6225 -DE/DX = 0.0 ! ! A33 A(8,9,10) 118.3756 -DE/DX = 0.0 ! ! A34 A(8,11,12) 115.0498 -DE/DX = 0.0 ! ! A35 A(8,11,13) 115.8148 -DE/DX = 0.0 ! ! A36 A(12,11,13) 129.0985 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 172.7323 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -7.8073 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -67.8898 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 111.5706 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 51.9758 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -128.5638 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.1231 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 6.5991 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -5.3636 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -172.8876 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -155.7034 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 27.7342 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) 11.7867 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -164.7757 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.8929 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -1.186 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -3.1508 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 175.5561 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) -173.6308 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 4.9747 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 9.7351 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -171.6593 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.8098 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 179.1547 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) -179.5225 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) 0.4421 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -1.9867 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) -178.9947 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) 178.0493 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 1.0413 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 8.4706 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 144.5821 -DE/DX = 0.0 ! ! D33 D(6,7,8,14) -108.4996 -DE/DX = 0.0 ! ! D34 D(15,7,8,9) -174.3953 -DE/DX = 0.0 ! ! D35 D(15,7,8,11) -38.2839 -DE/DX = 0.0 ! ! D36 D(15,7,8,14) 68.6344 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -12.5774 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 168.7722 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) -148.8079 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 32.5417 -DE/DX = 0.0 ! ! D41 D(14,8,9,4) 104.0494 -DE/DX = 0.0 ! ! D42 D(14,8,9,10) -74.6011 -DE/DX = 0.0 ! ! D43 D(7,8,11,12) 24.8195 -DE/DX = 0.0 ! ! D44 D(7,8,11,13) -157.1876 -DE/DX = 0.0 ! ! D45 D(9,8,11,12) 163.5936 -DE/DX = 0.0 ! ! D46 D(9,8,11,13) -18.4135 -DE/DX = 0.0 ! ! D47 D(14,8,11,12) -85.4714 -DE/DX = 0.0 ! ! D48 D(14,8,11,13) 92.5215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.313539D+01 0.796936D+01 0.265829D+02 x 0.169413D+01 0.430605D+01 0.143634D+02 y 0.252298D+01 0.641278D+01 0.213907D+02 z -0.771461D+00 -0.196086D+01 -0.654072D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129364D+03 0.191697D+02 0.213292D+02 aniso 0.981583D+02 0.145456D+02 0.161841D+02 xx 0.101655D+03 0.150638D+02 0.167607D+02 yx 0.295438D+02 0.437793D+01 0.487111D+01 yy 0.109322D+03 0.161999D+02 0.180248D+02 zx 0.212389D+02 0.314728D+01 0.350182D+01 zy -0.127686D+02 -0.189211D+01 -0.210526D+01 zz 0.177113D+03 0.262455D+02 0.292021D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06969050 0.11413084 -0.12210275 6 1.65341263 -1.93149121 -1.08047844 7 3.70784284 -2.49277684 0.52055370 6 5.39275136 -4.45369124 0.11294386 6 6.73391450 -5.49364012 2.17296960 6 8.48343732 -7.48147947 1.94212113 6 8.94516960 -8.53830440 -0.35975801 6 7.52741769 -7.62005821 -2.55422936 6 5.93692226 -5.38016248 -2.27300372 1 5.17862162 -4.51197404 -3.95617343 7 9.14703154 -7.59497940 -5.08448222 8 10.88781057 -9.06620489 -5.13086963 8 8.42826011 -6.17011295 -6.70727273 1 6.20018685 -9.18563747 -3.02039826 1 10.25179620 -10.08950459 -0.62067729 1 9.45386301 -8.15554022 3.61159787 1 6.43084307 -4.69295529 4.03839438 1 3.74443127 -1.63816278 2.22736932 8 1.36873303 -3.06873259 -3.04022349 1 -1.43387263 0.56929315 -1.58789570 1 -1.08211413 -0.53420027 1.55881879 1 0.99682101 1.80802734 0.38286110 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.313539D+01 0.796936D+01 0.265829D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.313539D+01 0.796936D+01 0.265829D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.129364D+03 0.191697D+02 0.213292D+02 aniso 0.981583D+02 0.145456D+02 0.161841D+02 xx 0.131221D+03 0.194450D+02 0.216354D+02 yx -0.553396D+02 -0.820048D+01 -0.912426D+01 yy 0.120583D+03 0.178685D+02 0.198814D+02 zx -0.400016D+01 -0.592762D+00 -0.659537D+00 zy 0.830458D+01 0.123061D+01 0.136924D+01 zz 0.136288D+03 0.201957D+02 0.224708D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\0 4-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C8H9O3N2(+1) meta nitration arenium acetanilide 1\\ 1,1\C,-0.0420764855,-0.0681363559,-0.0526271428\C,0.0043626002,-0.2744 182095,1.4359023499\N,1.190937088,0.1706578331,2.0538658474\C,1.395020 4063,0.1844225082,3.423692581\C,2.3354410534,1.0783210681,3.9817738171 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entry for this job was punched. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 1 hours 45 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 46.3 seconds. File lengths (MBytes): RWF= 313 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:26:11 2026.