Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/626078/Gau-20361.inp" -scrdir="/scratch/webmo-13362/626078/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20362. 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 14-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------------------------------------------- C6H4O4N2Cl(+1) para-nitration of ortho-chloronitrobenzene --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 Cl 4 B10 3 A9 2 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50983 B2 1.34371 B3 1.34421 B4 1.34771 B5 1.59709 B6 1.09138 B7 1.49266 B8 1.22205 B9 1.22021 B10 1.73652 B11 1.1043 B12 1.10438 B13 1.51712 B14 1.21882 B15 1.22327 B16 1.11574 A1 126.25596 A2 125.43727 A3 121.31983 A4 108.79578 A5 120.64841 A6 119.65019 A7 112.06321 A8 109.3867 A9 118.41579 A10 118.30611 A11 118.25775 A12 110.44801 A13 109.89911 A14 118.6488 A15 109.12169 D1 1.3174 D2 0.40254 D3 -6.66779 D4 -155.2383 D5 176.58667 D6 96.87622 D7 -50.41922 D8 -179.28824 D9 -179.5198 D10 -179.77876 D11 115.61667 D12 -112.2779 D13 70.03975 D14 -124.07252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,6) 1.5971 estimate D2E/DX2 ! ! R3 R(1,14) 1.5171 estimate D2E/DX2 ! ! R4 R(1,17) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3437 estimate D2E/DX2 ! ! R6 R(2,13) 1.1044 estimate D2E/DX2 ! ! R7 R(3,4) 1.3442 estimate D2E/DX2 ! ! R8 R(3,12) 1.1043 estimate D2E/DX2 ! ! R9 R(4,5) 1.3477 estimate D2E/DX2 ! ! R10 R(4,11) 1.7365 estimate D2E/DX2 ! ! R11 R(5,6) 1.5928 estimate D2E/DX2 ! ! R12 R(5,8) 1.4927 estimate D2E/DX2 ! ! R13 R(6,7) 1.0914 estimate D2E/DX2 ! ! R14 R(8,9) 1.2221 estimate D2E/DX2 ! ! R15 R(8,10) 1.2202 estimate D2E/DX2 ! ! R16 R(14,15) 1.2188 estimate D2E/DX2 ! ! R17 R(14,16) 1.2233 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.7958 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.448 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.1217 estimate D2E/DX2 ! ! A4 A(6,1,14) 111.175 estimate D2E/DX2 ! ! A5 A(6,1,17) 107.827 estimate D2E/DX2 ! ! A6 A(14,1,17) 109.4119 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.256 estimate D2E/DX2 ! ! A8 A(1,2,13) 115.478 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.2577 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.4373 estimate D2E/DX2 ! ! A11 A(2,3,12) 116.2566 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.3061 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.3198 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.4158 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2637 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0726 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.9645 estimate D2E/DX2 ! ! A18 A(6,5,8) 119.6502 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.2694 estimate D2E/DX2 ! ! A20 A(1,6,7) 120.6484 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.4095 estimate D2E/DX2 ! ! A22 A(5,8,9) 112.0632 estimate D2E/DX2 ! ! A23 A(5,8,10) 109.3867 estimate D2E/DX2 ! ! A24 A(9,8,10) 127.6577 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.8991 estimate D2E/DX2 ! ! A26 A(1,14,16) 118.6488 estimate D2E/DX2 ! ! A27 A(15,14,16) 131.4005 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -6.6678 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 174.4017 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 115.6167 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -63.3138 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -124.0725 estimate D2E/DX2 ! ! D6 D(17,1,2,13) 56.997 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 10.0828 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -155.2383 estimate D2E/DX2 ! ! D9 D(14,1,6,5) -111.7606 estimate D2E/DX2 ! ! D10 D(14,1,6,7) 82.9184 estimate D2E/DX2 ! ! D11 D(17,1,6,5) 128.3074 estimate D2E/DX2 ! ! D12 D(17,1,6,7) -37.0136 estimate D2E/DX2 ! ! D13 D(2,1,14,15) -112.2779 estimate D2E/DX2 ! ! D14 D(2,1,14,16) 70.0397 estimate D2E/DX2 ! ! D15 D(6,1,14,15) 8.5989 estimate D2E/DX2 ! ! D16 D(6,1,14,16) -169.0835 estimate D2E/DX2 ! ! D17 D(17,1,14,15) 127.5854 estimate D2E/DX2 ! ! D18 D(17,1,14,16) -50.0969 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 1.3174 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -178.7588 estimate D2E/DX2 ! ! D21 D(13,2,3,4) -179.7788 estimate D2E/DX2 ! ! D22 D(13,2,3,12) 0.145 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.4025 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.2882 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -179.5198 estimate D2E/DX2 ! ! D26 D(12,3,4,11) 0.7894 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 4.1463 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 177.7032 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -176.1686 estimate D2E/DX2 ! ! D30 D(11,4,5,8) -2.6117 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -9.8361 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 155.5219 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 176.5867 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -18.0554 estimate D2E/DX2 ! ! D35 D(4,5,8,9) -76.7081 estimate D2E/DX2 ! ! D36 D(4,5,8,10) 135.9965 estimate D2E/DX2 ! ! D37 D(6,5,8,9) 96.8762 estimate D2E/DX2 ! ! D38 D(6,5,8,10) -50.4192 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= 92 maximum allowed number of steps= 102. 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 1.509835 3 6 0 1.083547 0.000000 2.304498 4 6 0 2.359551 0.025180 1.882509 5 6 0 2.662724 0.061736 0.569854 6 6 0 1.501697 0.175553 -0.514576 7 1 0 1.706307 0.595415 -1.500961 8 7 0 4.088746 0.140768 0.135974 9 8 0 4.547516 1.265541 0.269470 10 8 0 4.274995 -0.635635 -0.786753 11 17 0 3.624064 0.001333 3.072438 12 1 0 0.891936 -0.021452 3.391840 13 1 0 -0.996807 -0.018609 1.984901 14 7 0 -0.614592 -1.281796 -0.530016 15 8 0 0.239241 -1.953937 -1.082036 16 8 0 -1.817377 -1.456502 -0.391536 17 1 0 -0.590592 0.873203 -0.365488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509835 0.000000 3 C 2.546524 1.343713 0.000000 4 C 3.018602 2.388933 1.344208 0.000000 5 C 2.723719 2.824442 2.346615 1.347707 0.000000 6 C 1.597091 2.526688 2.855319 2.550401 1.592774 7 H 2.349231 3.511538 3.901777 3.492817 2.342610 8 N 4.093428 4.315687 3.708576 2.460460 1.492661 9 O 4.728014 4.880574 4.212127 2.987906 2.256506 10 O 4.393017 4.894275 4.488341 3.351203 2.219488 11 Cl 4.751180 3.946589 2.654046 1.736517 2.681557 12 H 3.507219 2.082775 1.104304 2.105742 3.332599 13 H 2.221217 1.104381 2.104842 3.358205 3.924408 14 N 1.517116 2.486305 3.544170 4.046479 3.708853 15 O 2.246310 3.254674 3.999917 4.147427 3.558785 16 O 2.361686 3.006572 4.219640 4.981305 4.827072 17 H 1.115735 2.151306 3.270176 3.804732 3.481007 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 N 2.667818 2.926137 0.000000 9 O 3.328636 3.414083 1.222050 0.000000 10 O 2.902290 2.936619 1.220211 2.191882 0.000000 11 Cl 4.171506 4.994667 2.976271 3.210548 3.965198 12 H 3.958624 4.998322 4.565805 4.976828 5.411372 13 H 3.539436 4.453660 5.413574 5.944011 5.987878 14 N 2.569588 3.138985 4.958692 5.811667 4.938775 15 O 2.539790 2.971023 4.548629 5.545525 4.255869 16 O 3.700675 4.225818 6.140996 6.954015 6.160115 17 H 2.210569 2.577249 4.762787 5.192038 5.111555 11 12 13 14 15 11 Cl 0.000000 12 H 2.750829 0.000000 13 H 4.747165 2.355171 0.000000 14 N 5.708791 4.386233 2.840164 0.000000 15 O 5.704363 4.916917 3.831373 1.218825 0.000000 16 O 6.613145 4.869670 2.896261 1.223271 2.225739 17 H 5.508431 4.137125 2.546501 2.161404 3.032291 16 17 16 O 0.000000 17 H 2.633099 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.837727 -0.073431 0.769452 2 6 0 -1.309696 -1.468192 0.534029 3 6 0 -0.057163 -1.793103 0.171870 4 6 0 0.949579 -0.923007 -0.018650 5 6 0 0.772780 0.401776 0.154570 6 6 0 -0.620963 0.957900 0.688551 7 1 0 -0.671883 1.919775 1.201686 8 7 0 1.924409 1.336098 -0.015223 9 8 0 2.678441 1.314767 0.946227 10 8 0 1.565810 2.308021 -0.659962 11 17 0 2.496872 -1.543208 -0.505195 12 1 0 0.145142 -2.868573 0.023798 13 1 0 -2.045024 -2.282302 0.661210 14 7 0 -2.911730 0.265303 -0.247118 15 8 0 -2.512895 1.140272 -0.996046 16 8 0 -3.990942 -0.305768 -0.172483 17 1 0 -2.267984 -0.014148 1.797182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073657 0.4762734 0.3768506 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.3419134460 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 6.87D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1100.98876665 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77159 -19.39400 -19.38720 -19.36703 -19.36494 Alpha occ. eigenvalues -- -14.78076 -14.75613 -10.51892 -10.50887 -10.49401 Alpha occ. eigenvalues -- -10.49096 -10.45450 -10.42471 -9.68672 -7.45117 Alpha occ. eigenvalues -- -7.44184 -7.43934 -1.42959 -1.41454 -1.26797 Alpha occ. eigenvalues -- -1.24221 -1.13639 -1.07010 -1.01420 -1.00094 Alpha occ. eigenvalues -- -0.90742 -0.89929 -0.83700 -0.79953 -0.75141 Alpha occ. eigenvalues -- -0.75006 -0.74191 -0.72843 -0.71525 -0.70173 Alpha occ. eigenvalues -- -0.68629 -0.67227 -0.66937 -0.66109 -0.62238 Alpha occ. eigenvalues -- -0.60735 -0.58994 -0.52492 -0.52423 -0.51693 Alpha occ. eigenvalues -- -0.50872 -0.49827 -0.48899 -0.47912 -0.47322 Alpha occ. eigenvalues -- -0.45495 Alpha virt. eigenvalues -- -0.36689 -0.27773 -0.26255 -0.24702 -0.18912 Alpha virt. eigenvalues -- -0.14112 -0.10206 -0.09476 -0.06645 -0.04975 Alpha virt. eigenvalues -- -0.03720 -0.02755 -0.00624 0.01865 0.03963 Alpha virt. eigenvalues -- 0.06904 0.08194 0.10627 0.16835 0.17796 Alpha virt. eigenvalues -- 0.20171 0.20473 0.23195 0.24825 0.26333 Alpha virt. eigenvalues -- 0.26834 0.28725 0.29282 0.32805 0.34466 Alpha virt. eigenvalues -- 0.35824 0.36059 0.37157 0.38435 0.39721 Alpha virt. eigenvalues -- 0.41073 0.42396 0.46206 0.47520 0.48815 Alpha virt. eigenvalues -- 0.51692 0.52012 0.55424 0.56465 0.59031 Alpha virt. eigenvalues -- 0.60138 0.60998 0.62973 0.63075 0.64760 Alpha virt. eigenvalues -- 0.65498 0.66420 0.67180 0.67521 0.69124 Alpha virt. eigenvalues -- 0.69623 0.71376 0.72047 0.73912 0.75187 Alpha virt. eigenvalues -- 0.77812 0.79554 0.80778 0.82730 0.84920 Alpha virt. eigenvalues -- 0.85883 0.87034 0.88957 0.90247 0.91314 Alpha virt. eigenvalues -- 0.92715 0.95211 0.96370 0.99606 1.03026 Alpha virt. eigenvalues -- 1.05203 1.09817 1.13241 1.18227 1.19350 Alpha virt. eigenvalues -- 1.19506 1.23623 1.26287 1.27903 1.30027 Alpha virt. eigenvalues -- 1.33255 1.37984 1.39601 1.41710 1.43531 Alpha virt. eigenvalues -- 1.44898 1.49427 1.51564 1.52554 1.54433 Alpha virt. eigenvalues -- 1.56618 1.61195 1.62134 1.63297 1.65889 Alpha virt. eigenvalues -- 1.66634 1.68019 1.71091 1.72401 1.73593 Alpha virt. eigenvalues -- 1.76225 1.79134 1.79848 1.81920 1.84920 Alpha virt. eigenvalues -- 1.86624 1.87322 1.89838 1.92823 1.94797 Alpha virt. eigenvalues -- 1.98420 2.00329 2.02501 2.07101 2.14290 Alpha virt. eigenvalues -- 2.15064 2.16850 2.24277 2.28705 2.32538 Alpha virt. eigenvalues -- 2.35124 2.38010 2.38440 2.44803 2.45920 Alpha virt. eigenvalues -- 2.48890 2.52177 2.54002 2.63545 2.66631 Alpha virt. eigenvalues -- 2.67519 2.68344 2.70499 2.71492 2.80836 Alpha virt. eigenvalues -- 2.86453 2.87324 3.01201 3.47021 3.52056 Alpha virt. eigenvalues -- 3.59864 3.65717 3.67730 3.75400 3.83839 Alpha virt. eigenvalues -- 3.91437 3.96591 4.11144 4.17876 4.25843 Alpha virt. eigenvalues -- 4.42837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369767 0.321576 -0.032479 -0.022763 -0.013975 0.285848 2 C 0.321576 4.975863 0.571697 -0.019922 -0.023841 -0.045257 3 C -0.032479 0.571697 4.939126 0.440148 -0.061983 -0.024371 4 C -0.022763 -0.019922 0.440148 5.004999 0.367422 -0.027475 5 C -0.013975 -0.023841 -0.061983 0.367422 5.121704 0.451355 6 C 0.285848 -0.045257 -0.024371 -0.027475 0.451355 5.058246 7 H -0.026842 0.002099 0.000251 0.002508 -0.020500 0.351953 8 N 0.001279 -0.000075 0.003895 -0.042741 0.209389 -0.031043 9 O -0.000084 0.000015 -0.000264 0.001480 -0.080617 -0.003475 10 O 0.000090 0.000019 -0.000268 0.006553 -0.084982 -0.003019 11 Cl -0.000181 0.004819 -0.078172 0.344278 -0.094911 0.002487 12 H 0.004417 -0.031608 0.364119 -0.036696 0.004621 -0.000001 13 H -0.041205 0.357041 -0.019262 0.004703 0.000122 0.003558 14 N 0.189543 -0.035187 0.001156 -0.000394 0.000001 -0.024932 15 O -0.120866 0.001234 0.000271 -0.000048 -0.001566 0.015847 16 O -0.100794 0.004150 0.000443 -0.000002 -0.000032 0.003497 17 H 0.346092 -0.025364 0.000466 0.000197 0.001133 -0.025257 7 8 9 10 11 12 1 C -0.026842 0.001279 -0.000084 0.000090 -0.000181 0.004417 2 C 0.002099 -0.000075 0.000015 0.000019 0.004819 -0.031608 3 C 0.000251 0.003895 -0.000264 -0.000268 -0.078172 0.364119 4 C 0.002508 -0.042741 0.001480 0.006553 0.344278 -0.036696 5 C -0.020500 0.209389 -0.080617 -0.084982 -0.094911 0.004621 6 C 0.351953 -0.031043 -0.003475 -0.003019 0.002487 -0.000001 7 H 0.403959 -0.002113 0.000366 0.001077 -0.000045 0.000004 8 N -0.002113 6.050996 0.223177 0.240568 0.001086 -0.000068 9 O 0.000366 0.223177 8.214912 -0.084261 0.000793 0.000004 10 O 0.001077 0.240568 -0.084261 8.193807 0.000629 0.000001 11 Cl -0.000045 0.001086 0.000793 0.000629 16.557623 -0.001552 12 H 0.000004 -0.000068 0.000004 0.000001 -0.001552 0.455330 13 H -0.000066 0.000001 -0.000000 0.000000 -0.000101 -0.006251 14 N 0.000173 -0.000004 -0.000000 0.000002 0.000006 -0.000017 15 O -0.000281 -0.000029 -0.000000 0.000012 -0.000000 -0.000000 16 O 0.000013 0.000000 -0.000000 -0.000000 -0.000000 0.000001 17 H -0.000637 -0.000023 0.000002 -0.000001 0.000011 -0.000087 13 14 15 16 17 1 C -0.041205 0.189543 -0.120866 -0.100794 0.346092 2 C 0.357041 -0.035187 0.001234 0.004150 -0.025364 3 C -0.019262 0.001156 0.000271 0.000443 0.000466 4 C 0.004703 -0.000394 -0.000048 -0.000002 0.000197 5 C 0.000122 0.000001 -0.001566 -0.000032 0.001133 6 C 0.003558 -0.024932 0.015847 0.003497 -0.025257 7 H -0.000066 0.000173 -0.000281 0.000013 -0.000637 8 N 0.000001 -0.000004 -0.000029 0.000000 -0.000023 9 O -0.000000 -0.000000 -0.000000 -0.000000 0.000002 10 O 0.000000 0.000002 0.000012 -0.000000 -0.000001 11 Cl -0.000101 0.000006 -0.000000 -0.000000 0.000011 12 H -0.006251 -0.000017 -0.000000 0.000001 -0.000087 13 H 0.441544 -0.001523 0.000110 0.004239 -0.001642 14 N -0.001523 5.803801 0.292303 0.271966 -0.019888 15 O 0.000110 0.292303 8.179685 -0.074442 0.002192 16 O 0.004239 0.271966 -0.074442 8.167629 0.000750 17 H -0.001642 -0.019888 0.002192 0.000750 0.429459 Mulliken charges: 1 1 C -0.159424 2 C -0.057257 3 C -0.104775 4 C -0.022249 5 C 0.226661 6 C 0.012038 7 H 0.288081 8 N 0.345705 9 O -0.272046 10 O -0.270228 11 Cl 0.263231 12 H 0.247783 13 H 0.258732 14 N 0.522993 15 O -0.294422 16 O -0.277418 17 H 0.292596 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133172 2 C 0.201474 3 C 0.143008 4 C -0.022249 5 C 0.226661 6 C 0.300120 8 N 0.345705 9 O -0.272046 10 O -0.270228 11 Cl 0.263231 14 N 0.522993 15 O -0.294422 16 O -0.277418 Electronic spatial extent (au): = 2712.2653 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1389 Y= -4.0094 Z= 3.2920 Tot= 5.6114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7396 YY= -64.6579 ZZ= -72.5710 XY= -4.2676 XZ= -10.4267 YZ= 4.0453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2499 YY= 3.3316 ZZ= -4.5815 XY= -4.2676 XZ= -10.4267 YZ= 4.0453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2561 YYY= -18.9111 ZZZ= 0.8358 XYY= -7.8001 XXY= -16.5392 XXZ= 2.1536 XZZ= -7.5121 YZZ= 3.6953 YYZ= 7.8241 XYZ= -0.9184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2125.3278 YYYY= -769.0494 ZZZZ= -208.3318 XXXY= -54.6660 XXXZ= -65.5049 YYYX= -11.4937 YYYZ= 15.0657 ZZZX= -7.8254 ZZZY= 5.8354 XXYY= -467.7742 XXZZ= -376.6052 YYZZ= -173.2235 XXYZ= 8.0293 YYXZ= -12.3016 ZZXY= -1.7220 N-N= 8.773419134460D+02 E-N=-4.326664389695D+03 KE= 1.093802188133D+03 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 0.053294117 0.043926519 0.018461098 2 6 -0.037486218 -0.004664523 -0.008278161 3 6 -0.070305837 0.000459202 0.057156203 4 6 0.060206851 -0.005703828 0.025366731 5 6 -0.053174592 0.004519757 -0.096611230 6 6 0.040114783 -0.008706640 0.082918841 7 1 0.003285005 -0.012606082 -0.000536916 8 7 -0.065376993 0.034942215 -0.061495158 9 8 0.027395429 -0.000685369 0.021321066 10 8 0.030847554 -0.023538268 0.003844502 11 17 -0.010969968 0.000203856 -0.011293981 12 1 0.002886550 0.000654868 -0.010818011 13 1 0.009113280 -0.003874179 -0.006000651 14 7 -0.013396122 0.006412477 -0.006385458 15 8 -0.005303902 -0.020839584 -0.007612221 16 8 0.025426505 -0.000224849 -0.001007052 17 1 0.003443557 -0.010275572 0.000970398 ------------------------------------------------------------------- Cartesian Forces: Max 0.096611230 RMS 0.032565881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113478715 RMS 0.021691940 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00241 0.00284 0.00466 0.00565 Eigenvalues --- 0.01228 0.01469 0.01529 0.02665 0.02802 Eigenvalues --- 0.02830 0.03903 0.05291 0.05805 0.06597 Eigenvalues --- 0.14654 0.15818 0.16000 0.16001 0.19627 Eigenvalues --- 0.22329 0.23731 0.24167 0.24621 0.24844 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30646 0.30798 0.31831 0.32000 0.33160 Eigenvalues --- 0.33202 0.33211 0.34654 0.52816 0.53365 Eigenvalues --- 0.56124 0.93949 0.94481 0.95290 0.95906 RFO step: Lambda=-1.14841048D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.05560491 RMS(Int)= 0.00556660 Iteration 2 RMS(Cart)= 0.00558860 RMS(Int)= 0.00391675 Iteration 3 RMS(Cart)= 0.00004223 RMS(Int)= 0.00391662 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00391662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 -0.00567 0.00000 -0.01265 -0.01219 2.84098 R2 3.01807 -0.03514 0.00000 -0.06997 -0.06976 2.94830 R3 2.86693 0.01490 0.00000 0.02212 0.02212 2.88905 R4 2.10843 -0.01018 0.00000 -0.01465 -0.01465 2.09379 R5 2.53925 0.00547 0.00000 0.00629 0.00652 2.54577 R6 2.08698 -0.01074 0.00000 -0.01504 -0.01504 2.07194 R7 2.54018 0.07630 0.00000 0.07469 0.07448 2.61467 R8 2.08683 -0.01117 0.00000 -0.01563 -0.01563 2.07121 R9 2.54680 0.05481 0.00000 0.05470 0.05424 2.60104 R10 3.28154 -0.01573 0.00000 -0.02272 -0.02272 3.25882 R11 3.00991 -0.11348 0.00000 -0.19971 -0.19999 2.80992 R12 2.82072 0.00431 0.00000 0.00604 0.00604 2.82676 R13 2.06240 -0.00375 0.00000 -0.00508 -0.00508 2.05732 R14 2.30934 0.01198 0.00000 0.00707 0.00707 2.31641 R15 2.30586 0.01678 0.00000 0.00983 0.00983 2.31569 R16 2.30324 0.01122 0.00000 0.00654 0.00654 2.30978 R17 2.31165 -0.02508 0.00000 -0.01488 -0.01488 2.29677 A1 1.89884 0.02883 0.00000 0.04903 0.04952 1.94836 A2 1.92768 -0.00879 0.00000 -0.01449 -0.01460 1.91308 A3 1.90453 -0.00453 0.00000 -0.00004 -0.00041 1.90412 A4 1.94037 -0.01576 0.00000 -0.02703 -0.02698 1.91339 A5 1.88194 -0.00259 0.00000 -0.00020 -0.00097 1.88096 A6 1.90960 0.00317 0.00000 -0.00636 -0.00642 1.90318 A7 2.20358 -0.01708 0.00000 -0.03812 -0.03740 2.16618 A8 2.01547 0.00698 0.00000 0.01549 0.01513 2.03060 A9 2.06399 0.01010 0.00000 0.02259 0.02222 2.08621 A10 2.18929 -0.02878 0.00000 -0.04504 -0.04497 2.14432 A11 2.02906 0.01540 0.00000 0.02482 0.02478 2.05384 A12 2.06483 0.01338 0.00000 0.02022 0.02019 2.08502 A13 2.11743 -0.00278 0.00000 0.00791 0.00727 2.12470 A14 2.06675 0.00255 0.00000 -0.00197 -0.00165 2.06510 A15 2.09900 0.00023 0.00000 -0.00595 -0.00563 2.09337 A16 2.09566 0.00025 0.00000 0.00382 0.00308 2.09874 A17 2.09378 0.01888 0.00000 0.03072 0.03109 2.12487 A18 2.08829 -0.01896 0.00000 -0.03409 -0.03373 2.05456 A19 2.04674 0.02057 0.00000 0.02519 0.02515 2.07189 A20 2.10571 -0.00708 0.00000 -0.00340 -0.00345 2.10227 A21 2.10154 -0.01211 0.00000 -0.01686 -0.01704 2.08450 A22 1.95587 0.02795 0.00000 0.08097 0.06126 2.01713 A23 1.90916 0.04200 0.00000 0.10546 0.08573 1.99489 A24 2.22805 -0.01375 0.00000 0.01962 -0.00125 2.22679 A25 1.91810 0.02845 0.00000 0.04900 0.04890 1.96700 A26 2.07081 -0.01113 0.00000 -0.01885 -0.01895 2.05186 A27 2.29337 -0.01712 0.00000 -0.02913 -0.02923 2.26414 D1 -0.11637 0.00701 0.00000 0.01692 0.01681 -0.09956 D2 3.04388 0.00684 0.00000 0.01954 0.01959 3.06348 D3 2.01789 0.00072 0.00000 0.00623 0.00599 2.02389 D4 -1.10503 0.00055 0.00000 0.00885 0.00878 -1.09626 D5 -2.16547 -0.00369 0.00000 -0.01062 -0.01100 -2.17648 D6 0.99479 -0.00386 0.00000 -0.00800 -0.00822 0.98656 D7 0.17598 -0.00240 0.00000 -0.01148 -0.01207 0.16391 D8 -2.70942 -0.00669 0.00000 -0.03030 -0.03083 -2.74025 D9 -1.95059 -0.00056 0.00000 -0.00877 -0.00878 -1.95937 D10 1.44720 -0.00484 0.00000 -0.02759 -0.02754 1.41966 D11 2.23939 0.00656 0.00000 0.01521 0.01514 2.25453 D12 -0.64601 0.00227 0.00000 -0.00361 -0.00362 -0.64963 D13 -1.95962 -0.00811 0.00000 -0.00740 -0.00764 -1.96726 D14 1.22242 -0.01225 0.00000 -0.02948 -0.02973 1.19270 D15 0.15008 0.01186 0.00000 0.02673 0.02697 0.17705 D16 -2.95106 0.00772 0.00000 0.00464 0.00489 -2.94618 D17 2.22679 0.00095 0.00000 0.00574 0.00574 2.23253 D18 -0.87436 -0.00319 0.00000 -0.01635 -0.01635 -0.89070 D19 0.02299 -0.00236 0.00000 -0.00641 -0.00642 0.01657 D20 -3.11993 -0.00207 0.00000 -0.00433 -0.00417 -3.12410 D21 -3.13773 -0.00222 0.00000 -0.00919 -0.00938 3.13607 D22 0.00253 -0.00193 0.00000 -0.00710 -0.00713 -0.00460 D23 0.00703 -0.00182 0.00000 -0.00241 -0.00216 0.00486 D24 -3.12917 -0.00071 0.00000 -0.00108 -0.00088 -3.13005 D25 -3.13321 -0.00212 0.00000 -0.00453 -0.00445 -3.13766 D26 0.01378 -0.00100 0.00000 -0.00321 -0.00317 0.01061 D27 0.07237 0.00004 0.00000 -0.00221 -0.00213 0.07023 D28 3.10151 0.00045 0.00000 0.00033 0.00040 3.10190 D29 -3.07472 -0.00109 0.00000 -0.00355 -0.00342 -3.07815 D30 -0.04558 -0.00068 0.00000 -0.00101 -0.00090 -0.04648 D31 -0.17167 0.00377 0.00000 0.01269 0.01262 -0.15906 D32 2.71437 0.00880 0.00000 0.03353 0.03320 2.74757 D33 3.08202 0.00091 0.00000 0.00598 0.00610 3.08812 D34 -0.31513 0.00595 0.00000 0.02682 0.02668 -0.28845 D35 -1.33881 0.03325 0.00000 0.13654 0.13977 -1.19904 D36 2.37359 -0.03406 0.00000 -0.13711 -0.14009 2.23349 D37 1.69081 0.03490 0.00000 0.14150 0.14449 1.83529 D38 -0.87998 -0.03241 0.00000 -0.13215 -0.13537 -1.01536 Item Value Threshold Converged? Maximum Force 0.113479 0.000450 NO RMS Force 0.021692 0.000300 NO Maximum Displacement 0.213861 0.001800 NO RMS Displacement 0.055737 0.001200 NO Predicted change in Energy=-5.941347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038050 0.023121 0.035203 2 6 0 -0.042234 0.001473 1.536283 3 6 0 1.031155 -0.001844 2.350331 4 6 0 2.331346 0.033839 1.878478 5 6 0 2.611777 0.081131 0.531768 6 6 0 1.508679 0.185326 -0.459856 7 1 0 1.716284 0.584976 -1.451027 8 7 0 4.015566 0.170149 0.022804 9 8 0 4.592737 1.228545 0.244706 10 8 0 4.302608 -0.676272 -0.815536 11 17 0 3.618914 0.007688 3.025373 12 1 0 0.850522 -0.035329 3.430859 13 1 0 -1.048953 -0.033264 1.969245 14 7 0 -0.554278 -1.268422 -0.529027 15 8 0 0.285015 -1.978103 -1.063740 16 8 0 -1.751936 -1.437160 -0.409322 17 1 0 -0.544294 0.884943 -0.346591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503382 0.000000 3 C 2.519265 1.347163 0.000000 4 C 2.942275 2.398338 1.383623 0.000000 5 C 2.621833 2.838867 2.410896 1.376410 0.000000 6 C 1.560174 2.534503 2.856608 2.483452 1.486943 7 H 2.311067 3.515236 3.906927 3.430402 2.233215 8 N 3.980251 4.334145 3.788624 2.509722 1.495859 9 O 4.716154 4.965564 4.316523 3.034868 2.307199 10 O 4.404471 4.986787 4.602170 3.412894 2.290807 11 Cl 4.665185 3.952396 2.674373 1.724496 2.690313 12 H 3.491993 2.094704 1.096035 2.146511 3.394158 13 H 2.219296 1.096425 2.114962 3.382183 3.934510 14 N 1.528820 2.477969 3.522573 3.977285 3.601456 15 O 2.296424 3.284195 4.014748 4.109991 3.492837 16 O 2.352461 2.962790 4.173896 4.906226 4.715172 17 H 1.107984 2.139579 3.246816 3.734249 3.373190 6 7 8 9 10 6 C 0.000000 7 H 1.088688 0.000000 8 N 2.552973 2.762418 0.000000 9 O 3.331085 3.400540 1.225793 0.000000 10 O 2.945318 2.946807 1.225412 2.199231 0.000000 11 Cl 4.078170 4.898105 3.033010 3.189189 3.960785 12 H 3.952154 4.996713 4.655595 5.074753 5.509952 13 H 3.534090 4.441511 5.429490 6.032815 6.066933 14 N 2.524670 3.072559 4.822601 5.772804 4.901232 15 O 2.557822 2.961063 4.439884 5.527304 4.230534 16 O 3.642338 4.147618 6.002854 6.912931 6.115674 17 H 2.171863 2.533766 4.630302 5.182352 5.113684 11 12 13 14 15 11 Cl 0.000000 12 H 2.798261 0.000000 13 H 4.786029 2.396733 0.000000 14 N 5.628300 4.378891 2.830491 0.000000 15 O 5.637295 4.929056 3.841987 1.222284 0.000000 16 O 6.536876 4.846123 2.850033 1.215396 2.206820 17 H 5.428814 4.130562 2.541827 2.161102 3.065793 16 17 16 O 0.000000 17 H 2.618109 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.785720 -0.091412 0.777620 2 6 0 -1.359861 -1.509560 0.517508 3 6 0 -0.116332 -1.868540 0.143854 4 6 0 0.910704 -0.956228 -0.021363 5 6 0 0.724477 0.390432 0.193884 6 6 0 -0.579091 0.894671 0.701283 7 1 0 -0.619298 1.856240 1.210214 8 7 0 1.846762 1.370834 0.063965 9 8 0 2.721203 1.290505 0.919224 10 8 0 1.602684 2.322554 -0.668355 11 17 0 2.453779 -1.542864 -0.520023 12 1 0 0.074394 -2.933077 -0.034123 13 1 0 -2.134238 -2.277994 0.627041 14 7 0 -2.850045 0.319607 -0.240008 15 8 0 -2.456688 1.181947 -1.011772 16 8 0 -3.937529 -0.217869 -0.164612 17 1 0 -2.214534 -0.022836 1.796955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1865818 0.4875091 0.3820524 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 879.2114434834 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 6.56D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 -0.006550 -0.000217 0.005888 Ang= -1.01 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.04374512 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0067 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 0.043345576 0.032640428 0.011483261 2 6 -0.022493227 -0.004407896 -0.009548651 3 6 -0.032210634 0.000682060 0.031989162 4 6 0.036337388 -0.005858980 0.022554199 5 6 -0.044240799 0.005976628 -0.077066381 6 6 0.032433932 -0.002626715 0.064441350 7 1 0.000494333 -0.012693863 -0.002920327 8 7 -0.017408835 0.019672305 -0.036180457 9 8 0.003271961 -0.009080471 0.012539347 10 8 0.004267667 -0.004409032 0.013160313 11 17 -0.011174098 0.000425879 -0.009927441 12 1 0.004067941 0.000689883 -0.006182113 13 1 0.005096456 -0.003138247 -0.003471785 14 7 -0.008390640 -0.004682827 -0.010271015 15 8 -0.004624770 -0.006392870 -0.001232189 16 8 0.011717062 0.001066846 0.001261344 17 1 -0.000489312 -0.007863127 -0.000628617 ------------------------------------------------------------------- Cartesian Forces: Max 0.077066381 RMS 0.021775214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081925327 RMS 0.012682535 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.50D-02 DEPred=-5.94D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D-01 1.2293D+00 Trust test= 9.25D-01 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00275 0.00466 0.00535 Eigenvalues --- 0.01257 0.01434 0.01536 0.02642 0.02735 Eigenvalues --- 0.02802 0.02830 0.05072 0.06097 0.06453 Eigenvalues --- 0.14914 0.15068 0.15994 0.16086 0.16549 Eigenvalues --- 0.19692 0.22350 0.23924 0.24511 0.24871 Eigenvalues --- 0.24980 0.25000 0.25000 0.25000 0.29986 Eigenvalues --- 0.30606 0.30824 0.31778 0.32060 0.33139 Eigenvalues --- 0.33206 0.34112 0.34671 0.51305 0.53457 Eigenvalues --- 0.56702 0.93687 0.94705 0.95804 0.97494 RFO step: Lambda=-3.54865628D-02 EMin= 2.30006643D-03 Quartic linear search produced a step of 1.14794. Iteration 1 RMS(Cart)= 0.09414907 RMS(Int)= 0.03770127 Iteration 2 RMS(Cart)= 0.03877241 RMS(Int)= 0.01428437 Iteration 3 RMS(Cart)= 0.02189851 RMS(Int)= 0.00449464 Iteration 4 RMS(Cart)= 0.00009169 RMS(Int)= 0.00449417 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00449417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84098 -0.00423 -0.01400 -0.01853 -0.02970 2.81128 R2 2.94830 -0.02645 -0.08009 -0.11312 -0.19146 2.75684 R3 2.88905 0.01274 0.02539 0.04715 0.07254 2.96159 R4 2.09379 -0.00564 -0.01681 -0.01290 -0.02971 2.06407 R5 2.54577 0.00590 0.00749 0.01548 0.02398 2.56975 R6 2.07194 -0.00595 -0.01726 -0.01328 -0.03054 2.04140 R7 2.61467 0.03394 0.08550 0.03881 0.12239 2.73706 R8 2.07121 -0.00679 -0.01794 -0.01726 -0.03520 2.03601 R9 2.60104 0.03101 0.06227 0.05266 0.11210 2.71314 R10 3.25882 -0.01495 -0.02608 -0.05730 -0.08337 3.17545 R11 2.80992 -0.08193 -0.22958 -0.31454 -0.54522 2.26470 R12 2.82676 -0.00533 0.00694 -0.03916 -0.03222 2.79454 R13 2.05732 -0.00191 -0.00583 -0.00356 -0.00940 2.04792 R14 2.31641 -0.00403 0.00812 -0.01640 -0.00828 2.30813 R15 2.31569 -0.00496 0.01128 -0.02131 -0.01002 2.30567 R16 2.30978 0.00108 0.00751 -0.00481 0.00269 2.31247 R17 2.29677 -0.01157 -0.01708 -0.00890 -0.02598 2.27079 A1 1.94836 0.01573 0.05684 0.04301 0.10173 2.05009 A2 1.91308 -0.00597 -0.01676 -0.02873 -0.04689 1.86619 A3 1.90412 -0.00118 -0.00047 0.02184 0.01612 1.92025 A4 1.91339 -0.00704 -0.03098 -0.00749 -0.03688 1.87651 A5 1.88096 -0.00064 -0.00112 0.02507 0.01692 1.89788 A6 1.90318 -0.00107 -0.00736 -0.05501 -0.06213 1.84106 A7 2.16618 -0.00995 -0.04293 -0.03942 -0.07799 2.08819 A8 2.03060 0.00379 0.01736 0.01332 0.02851 2.05911 A9 2.08621 0.00616 0.02551 0.02595 0.04917 2.13538 A10 2.14432 -0.01777 -0.05162 -0.05527 -0.10710 2.03722 A11 2.05384 0.01199 0.02845 0.05707 0.08561 2.13946 A12 2.08502 0.00578 0.02317 -0.00180 0.02147 2.10649 A13 2.12470 -0.00394 0.00834 -0.01062 -0.00635 2.11835 A14 2.06510 0.00195 -0.00189 0.00215 0.00228 2.06738 A15 2.09337 0.00198 -0.00646 0.00854 0.00408 2.09745 A16 2.09874 0.00376 0.00353 0.03209 0.03234 2.13108 A17 2.12487 0.00401 0.03569 -0.02226 0.01495 2.13982 A18 2.05456 -0.00767 -0.03872 -0.00863 -0.04583 2.00873 A19 2.07189 0.01282 0.02887 0.03761 0.06524 2.13713 A20 2.10227 -0.00629 -0.00396 -0.02259 -0.02959 2.07268 A21 2.08450 -0.00546 -0.01956 0.00624 -0.01669 2.06781 A22 2.01713 0.00194 0.07032 -0.06644 -0.01687 2.00026 A23 1.99489 0.00525 0.09841 -0.07867 -0.00102 1.99387 A24 2.22679 0.00205 -0.00144 0.04991 0.02673 2.25352 A25 1.96700 0.01257 0.05613 0.01831 0.07408 2.04108 A26 2.05186 -0.00697 -0.02175 -0.02224 -0.04435 2.00751 A27 2.26414 -0.00554 -0.03355 0.00417 -0.02975 2.23440 D1 -0.09956 0.00456 0.01930 0.03658 0.05506 -0.04451 D2 3.06348 0.00467 0.02249 0.04404 0.06688 3.13036 D3 2.02389 0.00200 0.00688 0.03594 0.04073 2.06461 D4 -1.09626 0.00212 0.01008 0.04339 0.05255 -1.04371 D5 -2.17648 -0.00357 -0.01263 -0.03506 -0.05114 -2.22761 D6 0.98656 -0.00346 -0.00944 -0.02761 -0.03931 0.94725 D7 0.16391 -0.00265 -0.01385 -0.04426 -0.06258 0.10133 D8 -2.74025 -0.00702 -0.03539 -0.14650 -0.18501 -2.92526 D9 -1.95937 -0.00071 -0.01007 -0.03134 -0.04304 -2.00240 D10 1.41966 -0.00509 -0.03161 -0.13359 -0.16546 1.25420 D11 2.25453 0.00487 0.01738 0.02430 0.04097 2.29551 D12 -0.64963 0.00049 -0.00415 -0.07795 -0.08145 -0.73108 D13 -1.96726 -0.00478 -0.00877 -0.02058 -0.03022 -1.99748 D14 1.19270 -0.00725 -0.03413 -0.03310 -0.06809 1.12461 D15 0.17705 0.00632 0.03096 0.00935 0.04165 0.21870 D16 -2.94618 0.00385 0.00561 -0.00317 0.00378 -2.94239 D17 2.23253 0.00086 0.00659 0.00315 0.00927 2.24179 D18 -0.89070 -0.00161 -0.01876 -0.00937 -0.02860 -0.91930 D19 0.01657 -0.00141 -0.00737 -0.01146 -0.01958 -0.00301 D20 -3.12410 -0.00117 -0.00479 -0.00892 -0.01275 -3.13686 D21 3.13607 -0.00156 -0.01077 -0.01932 -0.03227 3.10380 D22 -0.00460 -0.00132 -0.00819 -0.01678 -0.02544 -0.03005 D23 0.00486 -0.00066 -0.00248 0.00311 0.00247 0.00733 D24 -3.13005 -0.00049 -0.00101 -0.01012 -0.00953 -3.13958 D25 -3.13766 -0.00091 -0.00511 0.00055 -0.00419 3.14133 D26 0.01061 -0.00074 -0.00364 -0.01267 -0.01619 -0.00558 D27 0.07023 -0.00049 -0.00245 -0.02100 -0.02261 0.04763 D28 3.10190 0.00018 0.00045 -0.00841 -0.00763 3.09427 D29 -3.07815 -0.00067 -0.00393 -0.00759 -0.01041 -3.08856 D30 -0.04648 0.00001 -0.00103 0.00499 0.00456 -0.04192 D31 -0.15906 0.00286 0.01448 0.04415 0.05725 -0.10181 D32 2.74757 0.00705 0.03811 0.14127 0.17752 2.92509 D33 3.08812 0.00153 0.00700 0.03305 0.03998 3.12809 D34 -0.28845 0.00571 0.03063 0.13017 0.16025 -0.12820 D35 -1.19904 0.01502 0.16044 -0.12184 0.04242 -1.15663 D36 2.23349 -0.01468 -0.16082 0.17108 0.00818 2.24167 D37 1.83529 0.01635 0.16586 -0.10707 0.06087 1.89617 D38 -1.01536 -0.01335 -0.15540 0.18585 0.02664 -0.98872 Item Value Threshold Converged? Maximum Force 0.081925 0.000450 NO RMS Force 0.012683 0.000300 NO Maximum Displacement 0.423522 0.001800 NO RMS Displacement 0.143380 0.001200 NO Predicted change in Energy=-4.657085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199519 0.078156 0.109939 2 6 0 -0.086013 0.014346 1.568551 3 6 0 0.944710 -0.011394 2.455203 4 6 0 2.282176 0.022300 1.900333 5 6 0 2.501959 0.088997 0.483091 6 6 0 1.597092 0.167958 -0.298707 7 1 0 1.824147 0.418739 -1.328266 8 7 0 3.853281 0.183541 -0.110088 9 8 0 4.444321 1.224103 0.134333 10 8 0 4.078490 -0.644126 -0.977792 11 17 0 3.588340 -0.010659 2.956986 12 1 0 0.792422 -0.061695 3.520609 13 1 0 -1.118637 -0.041607 1.880844 14 7 0 -0.396035 -1.223128 -0.528900 15 8 0 0.399226 -2.017206 -1.013113 16 8 0 -1.591603 -1.322050 -0.459694 17 1 0 -0.352440 0.904521 -0.343376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487665 0.000000 3 C 2.462436 1.359855 0.000000 4 C 2.747015 2.391331 1.448389 0.000000 5 C 2.332507 2.807382 2.514822 1.435733 0.000000 6 C 1.458858 2.518549 2.835804 2.307885 1.198427 7 H 2.196326 3.493393 3.908076 3.284936 1.961931 8 N 3.661897 4.285381 3.883104 2.556591 1.478807 9 O 4.396832 4.903511 4.377233 3.039401 2.276591 10 O 4.092831 4.925498 4.691096 3.457524 2.270925 11 Cl 4.426926 3.928008 2.690829 1.680376 2.703759 12 H 3.464645 2.141953 1.077410 2.202661 3.488802 13 H 2.210878 1.080264 2.142009 3.401469 3.883231 14 N 1.567208 2.454945 3.488663 3.824275 3.338288 15 O 2.385723 3.320790 4.043520 4.024084 3.331096 16 O 2.343753 2.857715 4.080114 4.731086 4.431383 17 H 1.092260 2.125761 3.217692 3.571239 3.081512 6 7 8 9 10 6 C 0.000000 7 H 1.083715 0.000000 8 N 2.264113 2.378373 0.000000 9 O 3.067520 3.106947 1.221409 0.000000 10 O 2.697772 2.516858 1.220107 2.204753 0.000000 11 Cl 3.820537 4.654045 3.084614 3.197610 4.015471 12 H 3.909911 4.980649 4.755098 5.143589 5.601168 13 H 3.488487 4.378388 5.360454 5.966475 5.961959 14 N 2.441447 2.874704 4.495643 5.464235 4.534106 15 O 2.592335 2.839640 4.193952 5.309003 3.927286 16 O 3.523325 3.930918 5.660017 6.577853 5.733931 17 H 2.084513 2.437934 4.273444 4.831072 4.736447 11 12 13 14 15 11 Cl 0.000000 12 H 2.852618 0.000000 13 H 4.828526 2.518210 0.000000 14 N 5.431088 4.377200 2.779391 0.000000 15 O 5.473423 4.953106 3.818624 1.223708 0.000000 16 O 6.342339 4.807795 2.709493 1.201649 2.180119 17 H 5.221081 4.144233 2.535620 2.136168 3.090314 16 17 16 O 0.000000 17 H 2.550819 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.577541 -0.132304 0.777685 2 6 0 -1.348919 -1.581738 0.532693 3 6 0 -0.123365 -2.010451 0.128433 4 6 0 0.897355 -0.997193 -0.042651 5 6 0 0.624634 0.389074 0.212725 6 6 0 -0.437278 0.764315 0.622315 7 1 0 -0.520324 1.781405 0.987101 8 7 0 1.660994 1.438308 0.103474 9 8 0 2.556859 1.356246 0.929629 10 8 0 1.341761 2.387004 -0.594185 11 17 0 2.427257 -1.478637 -0.543922 12 1 0 0.093240 -3.047691 -0.066577 13 1 0 -2.185057 -2.254575 0.655720 14 7 0 -2.683550 0.332000 -0.230931 15 8 0 -2.348932 1.138653 -1.088138 16 8 0 -3.761557 -0.174468 -0.071713 17 1 0 -2.007697 0.015836 1.770687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1588806 0.5369040 0.4086191 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 898.1103531079 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 4.68D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999943 -0.004966 -0.001559 -0.009360 Ang= -1.23 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.03379602 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0058 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 -0.010003089 0.008503511 0.003729110 2 6 0.006822347 -0.001911820 -0.005239775 3 6 0.016662967 0.001537434 -0.016130580 4 6 -0.005867340 -0.003583241 0.022575807 5 6 0.179173485 -0.018496795 0.161434929 6 6 -0.172998841 0.024639996 -0.156409447 7 1 -0.007135195 -0.009305160 -0.007200446 8 7 -0.004707582 0.014534667 -0.014435771 9 8 0.011937764 -0.003161702 0.008331476 10 8 0.010635046 -0.004803198 0.005412055 11 17 -0.000807955 -0.000241338 -0.001355069 12 1 0.001714750 -0.000078970 0.005157240 13 1 -0.004371269 -0.001129482 0.001113272 14 7 0.002900859 -0.018656980 -0.012279404 15 8 -0.002094384 0.010806943 0.005321498 16 8 -0.014465923 0.001751177 0.002333923 17 1 -0.007395640 -0.000405042 -0.002358818 ------------------------------------------------------------------- Cartesian Forces: Max 0.179173485 RMS 0.047871244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.251143424 RMS 0.029443377 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.95D-03 DEPred=-4.66D-02 R=-2.14D-01 Trust test=-2.14D-01 RLast= 7.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00243 0.00446 0.00466 Eigenvalues --- 0.01258 0.01346 0.01569 0.02616 0.02786 Eigenvalues --- 0.02829 0.02846 0.04406 0.06173 0.06907 Eigenvalues --- 0.15796 0.15942 0.15992 0.17103 0.19078 Eigenvalues --- 0.22002 0.22551 0.24471 0.24832 0.24921 Eigenvalues --- 0.24999 0.25000 0.25000 0.29382 0.30110 Eigenvalues --- 0.30731 0.31552 0.32034 0.33121 0.33206 Eigenvalues --- 0.34061 0.34666 0.48064 0.52991 0.56070 Eigenvalues --- 0.63171 0.93796 0.94720 0.95920 0.97496 RFO step: Lambda=-4.94084043D-02 EMin= 2.30019883D-03 Quartic linear search produced a step of -0.48611. Iteration 1 RMS(Cart)= 0.11144423 RMS(Int)= 0.01816734 Iteration 2 RMS(Cart)= 0.02369653 RMS(Int)= 0.00431827 Iteration 3 RMS(Cart)= 0.00021340 RMS(Int)= 0.00431358 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00431358 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00431358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81128 0.00390 0.01444 -0.01277 0.00081 2.81209 R2 2.75684 0.01412 0.09307 -0.08972 0.00301 2.75985 R3 2.96159 0.01214 -0.03526 0.05563 0.02036 2.98196 R4 2.06407 0.00441 0.01444 -0.00781 0.00664 2.07071 R5 2.56975 0.01894 -0.01166 0.02562 0.01344 2.58320 R6 2.04140 0.00456 0.01485 -0.00797 0.00687 2.04827 R7 2.73706 -0.01158 -0.05950 0.02870 -0.03047 2.70659 R8 2.03601 0.00486 0.01711 -0.01061 0.00650 2.04251 R9 2.71314 -0.00052 -0.05450 0.04268 -0.01096 2.70218 R10 3.17545 -0.00148 0.04053 -0.04911 -0.00858 3.16687 R11 2.26470 0.25114 0.26504 0.07869 0.34431 2.60900 R12 2.79454 0.01702 0.01566 -0.00634 0.00932 2.80386 R13 2.04792 0.00319 0.00457 -0.00015 0.00442 2.05234 R14 2.30813 0.00475 0.00403 -0.00787 -0.00384 2.30429 R15 2.30567 0.00137 0.00487 -0.01235 -0.00748 2.29819 R16 2.31247 -0.01048 -0.00131 -0.00732 -0.00863 2.30385 R17 2.27079 0.01438 0.01263 -0.00018 0.01245 2.28324 A1 2.05009 -0.00962 -0.04945 0.04220 -0.00741 2.04268 A2 1.86619 -0.00126 0.02280 -0.03843 -0.01436 1.85183 A3 1.92025 0.00398 -0.00784 0.03424 0.02691 1.94716 A4 1.87651 0.00987 0.01793 -0.00209 0.01414 1.89065 A5 1.89788 0.00370 -0.00822 0.03972 0.03463 1.93251 A6 1.84106 -0.00658 0.03020 -0.09481 -0.06439 1.77667 A7 2.08819 0.02674 0.03791 -0.00191 0.03465 2.12284 A8 2.05911 -0.01352 -0.01386 -0.00661 -0.01990 2.03921 A9 2.13538 -0.01322 -0.02390 0.00786 -0.01530 2.12008 A10 2.03722 0.03040 0.05206 -0.00771 0.04424 2.08146 A11 2.13946 -0.01272 -0.04162 0.03428 -0.00728 2.13218 A12 2.10649 -0.01768 -0.01044 -0.02662 -0.03699 2.06950 A13 2.11835 -0.00294 0.00309 -0.00974 -0.00538 2.11297 A14 2.06738 0.00232 -0.00111 0.00438 0.00260 2.06998 A15 2.09745 0.00063 -0.00198 0.00526 0.00260 2.10005 A16 2.13108 -0.02240 -0.01572 -0.01201 -0.02618 2.10491 A17 2.13982 -0.00966 -0.00727 -0.01868 -0.02666 2.11315 A18 2.00873 0.03207 0.02228 0.03245 0.05392 2.06265 A19 2.13713 -0.02214 -0.03171 -0.00282 -0.03626 2.10086 A20 2.07268 0.00253 0.01438 -0.01508 -0.00270 2.06998 A21 2.06781 0.01968 0.00811 0.03810 0.04398 2.11180 A22 2.00026 0.00625 0.00820 0.01793 0.00441 2.00467 A23 1.99387 0.00946 0.00050 0.02179 0.00056 1.99443 A24 2.25352 -0.00778 -0.01299 0.06105 0.02621 2.27973 A25 2.04108 -0.00718 -0.03601 0.01898 -0.01730 2.02378 A26 2.00751 -0.00016 0.02156 -0.02390 -0.00260 2.00491 A27 2.23440 0.00734 0.01446 0.00363 0.01782 2.25222 D1 -0.04451 -0.00183 -0.02676 0.05955 0.03446 -0.01004 D2 3.13036 -0.00164 -0.03251 0.08140 0.04974 -3.10309 D3 2.06461 0.00370 -0.01980 0.05462 0.03685 2.10146 D4 -1.04371 0.00390 -0.02554 0.07648 0.05212 -0.99158 D5 -2.22761 -0.00272 0.02486 -0.06029 -0.03335 -2.26096 D6 0.94725 -0.00253 0.01911 -0.03844 -0.01807 0.92918 D7 0.10133 -0.00194 0.03042 -0.09880 -0.06599 0.03534 D8 -2.92526 -0.00408 0.08993 -0.30914 -0.21624 -3.14150 D9 -2.00240 -0.00161 0.02092 -0.07510 -0.05325 -2.05566 D10 1.25420 -0.00375 0.08043 -0.28545 -0.20350 1.05069 D11 2.29551 -0.00080 -0.01992 0.01687 -0.00229 2.29321 D12 -0.73108 -0.00294 0.03960 -0.19347 -0.15255 -0.88363 D13 -1.99748 0.00210 0.01469 -0.00501 0.00994 -1.98754 D14 1.12461 0.00240 0.03310 -0.06978 -0.03642 1.08819 D15 0.21870 -0.00429 -0.02025 0.02109 0.00060 0.21930 D16 -2.94239 -0.00399 -0.00184 -0.04368 -0.04576 -2.98815 D17 2.24179 0.00132 -0.00450 0.01960 0.01507 2.25687 D18 -0.91930 0.00161 0.01390 -0.04517 -0.03128 -0.95059 D19 -0.00301 -0.00063 0.00952 -0.02008 -0.00937 -0.01238 D20 -3.13686 -0.00047 0.00620 -0.01249 -0.00629 3.14004 D21 3.10380 -0.00080 0.01569 -0.04322 -0.02538 3.07842 D22 -0.03005 -0.00063 0.01237 -0.03563 -0.02230 -0.05234 D23 0.00733 -0.00011 -0.00120 0.00554 0.00370 0.01103 D24 -3.13958 -0.00036 0.00463 -0.01580 -0.01164 3.13196 D25 3.14133 -0.00026 0.00204 -0.00161 0.00085 -3.14100 D26 -0.00558 -0.00051 0.00787 -0.02295 -0.01449 -0.02006 D27 0.04763 -0.00199 0.01099 -0.04418 -0.03308 0.01455 D28 3.09427 -0.00017 0.00371 -0.01908 -0.01502 3.07925 D29 -3.08856 -0.00173 0.00506 -0.02247 -0.01748 -3.10604 D30 -0.04192 0.00008 -0.00222 0.00263 0.00058 -0.04134 D31 -0.10181 0.00224 -0.02783 0.09128 0.06397 -0.03784 D32 2.92509 0.00330 -0.08630 0.29773 0.21477 3.13986 D33 3.12809 0.00243 -0.01943 0.07035 0.05037 -3.10472 D34 -0.12820 0.00349 -0.07790 0.27680 0.20118 0.07298 D35 -1.15663 0.01495 -0.02062 0.23280 0.21050 -0.94613 D36 2.24167 -0.01163 -0.00398 -0.13200 -0.13554 2.10613 D37 1.89617 0.01406 -0.02959 0.25425 0.22422 2.12038 D38 -0.98872 -0.01252 -0.01295 -0.11056 -0.12182 -1.11054 Item Value Threshold Converged? Maximum Force 0.251143 0.000450 NO RMS Force 0.029443 0.000300 NO Maximum Displacement 0.488902 0.001800 NO RMS Displacement 0.130755 0.001200 NO Predicted change in Energy=-5.848528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138934 0.091269 0.068301 2 6 0 -0.055611 -0.002461 1.540642 3 6 0 1.003900 -0.017231 2.404251 4 6 0 2.335327 0.043888 1.879894 5 6 0 2.570589 0.133306 0.472284 6 6 0 1.514124 0.180078 -0.415308 7 1 0 1.685412 0.249622 -1.485510 8 7 0 3.945565 0.275623 -0.066855 9 8 0 4.582533 1.208170 0.393049 10 8 0 4.281471 -0.616858 -0.821617 11 17 0 3.621599 0.038870 2.954090 12 1 0 0.872551 -0.083627 3.475032 13 1 0 -1.075131 -0.105327 1.893965 14 7 0 -0.519414 -1.205725 -0.543595 15 8 0 0.245722 -1.993454 -1.073086 16 8 0 -1.708479 -1.309068 -0.355753 17 1 0 -0.478134 0.883723 -0.369834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488093 0.000000 3 C 2.493312 1.366969 0.000000 4 C 2.847499 2.415331 1.432265 0.000000 5 C 2.465343 2.838441 2.491921 1.429933 0.000000 6 C 1.460449 2.514583 2.872137 2.441490 1.380625 7 H 2.197953 3.500329 3.958019 3.433753 2.151750 8 N 3.813488 4.320971 3.852989 2.537006 1.483740 9 O 4.593310 4.928993 4.284058 2.935336 2.282439 10 O 4.295813 4.976749 4.637699 3.394440 2.272453 11 Cl 4.523216 3.939723 2.675410 1.675834 2.696831 12 H 3.489212 2.147076 1.080848 2.168050 3.456427 13 H 2.201285 1.083900 2.142551 3.413750 3.920383 14 N 1.577985 2.450919 3.524600 3.947706 3.517547 15 O 2.379126 3.299459 4.070893 4.151783 3.509457 16 O 2.356630 2.834697 4.079641 4.814662 4.590917 17 H 1.095773 2.147968 3.271650 3.698941 3.250693 6 7 8 9 10 6 C 0.000000 7 H 1.086052 0.000000 8 N 2.458141 2.668623 0.000000 9 O 3.335498 3.583449 1.219378 0.000000 10 O 2.908333 2.816214 1.216150 2.212867 0.000000 11 Cl 3.976711 4.848019 3.047477 2.974825 3.888622 12 H 3.951696 5.037736 4.702919 4.993128 5.510560 13 H 3.481155 4.378064 5.403456 5.998932 6.027374 14 N 2.464181 2.804728 4.728395 5.721368 4.844849 15 O 2.601107 2.697072 4.455340 5.586401 4.271478 16 O 3.550531 3.901841 5.879024 6.817186 6.047783 17 H 2.113357 2.515502 4.475567 5.128119 5.010957 11 12 13 14 15 11 Cl 0.000000 12 H 2.800653 0.000000 13 H 4.817046 2.508726 0.000000 14 N 5.561548 4.398413 2.731556 0.000000 15 O 5.634273 4.972497 3.756736 1.219143 0.000000 16 O 6.417300 4.778947 2.628946 1.208238 2.191313 17 H 5.345097 4.188450 2.541537 2.097067 3.049045 16 17 16 O 0.000000 17 H 2.514414 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.670817 -0.087183 0.787205 2 6 0 -1.380663 -1.514237 0.481020 3 6 0 -0.137374 -1.924697 0.088135 4 6 0 0.909248 -0.956358 -0.047095 5 6 0 0.676407 0.426027 0.234869 6 6 0 -0.563704 0.857036 0.662050 7 1 0 -0.747186 1.905147 0.879553 8 7 0 1.778884 1.416954 0.170901 9 8 0 2.754194 1.143212 0.849662 10 8 0 1.596570 2.316873 -0.626551 11 17 0 2.430615 -1.479647 -0.516169 12 1 0 0.083287 -2.958981 -0.135017 13 1 0 -2.212915 -2.206203 0.539141 14 7 0 -2.812027 0.351229 -0.210527 15 8 0 -2.503075 1.190648 -1.038920 16 8 0 -3.853077 -0.249532 -0.087486 17 1 0 -2.167120 0.023616 1.757836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204404 0.4987741 0.3901130 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 887.9328920569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.66D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 -0.007222 -0.001969 -0.000181 Ang= -0.86 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 -0.002663 -0.000691 0.009205 Ang= -1.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07475500 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0064 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 -0.002485669 0.004132957 0.006897902 2 6 0.005383278 -0.000381060 0.001556390 3 6 -0.000432099 -0.000281637 -0.011208378 4 6 -0.003111038 0.005348169 0.000721074 5 6 -0.021927989 0.009573086 -0.018624046 6 6 0.026371976 -0.002938920 0.014168974 7 1 0.002094247 -0.000358635 0.000233460 8 7 -0.006391032 -0.010559945 0.018352422 9 8 0.004962437 0.003543534 -0.007299376 10 8 0.006623227 0.002744374 -0.010003426 11 17 0.002041178 -0.002426749 0.004062803 12 1 -0.001071447 -0.000816832 0.002488283 13 1 -0.001559280 0.000801338 0.001320381 14 7 -0.002571669 -0.020077841 -0.001964949 15 8 -0.004109571 0.006386513 -0.000051886 16 8 -0.002111729 0.002253387 -0.001702027 17 1 -0.001704823 0.003058260 0.001052399 ------------------------------------------------------------------- Cartesian Forces: Max 0.026371976 RMS 0.008120931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021594984 RMS 0.004499098 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -3.10D-02 DEPred=-5.85D-02 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.2426D-01 3.1657D+00 Trust test= 5.30D-01 RLast= 1.06D+00 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00248 0.00282 0.00429 0.00467 Eigenvalues --- 0.01228 0.01346 0.01517 0.01784 0.02669 Eigenvalues --- 0.02807 0.02833 0.04472 0.06013 0.07151 Eigenvalues --- 0.15358 0.15975 0.16002 0.16770 0.19177 Eigenvalues --- 0.20223 0.22492 0.24504 0.24783 0.24966 Eigenvalues --- 0.24996 0.25000 0.25314 0.27605 0.29755 Eigenvalues --- 0.30764 0.31921 0.32080 0.33204 0.33271 Eigenvalues --- 0.34024 0.34663 0.40476 0.52437 0.54760 Eigenvalues --- 0.57103 0.93766 0.94713 0.96131 0.97484 RFO step: Lambda=-1.35393129D-02 EMin= 2.29926623D-03 Quartic linear search produced a step of -0.05835. Iteration 1 RMS(Cart)= 0.09041783 RMS(Int)= 0.01225827 Iteration 2 RMS(Cart)= 0.01400878 RMS(Int)= 0.00570244 Iteration 3 RMS(Cart)= 0.00036360 RMS(Int)= 0.00569257 Iteration 4 RMS(Cart)= 0.00000818 RMS(Int)= 0.00569256 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00569256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81209 -0.00382 0.00169 -0.02307 -0.02136 2.79072 R2 2.75985 0.01255 0.01100 -0.03544 -0.02458 2.73527 R3 2.98196 0.01451 -0.00542 0.08125 0.07582 3.05778 R4 2.07071 0.00275 0.00135 -0.00602 -0.00468 2.06603 R5 2.58320 -0.00718 -0.00218 0.00488 0.00283 2.58602 R6 2.04827 0.00182 0.00138 -0.00912 -0.00774 2.04054 R7 2.70659 -0.00284 -0.00536 0.06373 0.05848 2.76506 R8 2.04251 0.00265 0.00167 -0.00819 -0.00652 2.03599 R9 2.70218 0.00241 -0.00590 0.06194 0.05603 2.75821 R10 3.16687 0.00418 0.00537 -0.02360 -0.01824 3.14863 R11 2.60900 -0.02159 0.01172 -0.13501 -0.12341 2.48559 R12 2.80386 0.00402 0.00134 0.01815 0.01949 2.82335 R13 2.05234 0.00008 0.00029 -0.00330 -0.00301 2.04934 R14 2.30429 0.00255 0.00071 0.00626 0.00697 2.31126 R15 2.29819 0.00602 0.00102 0.01004 0.01106 2.30925 R16 2.30385 -0.00668 0.00035 -0.00429 -0.00394 2.29990 R17 2.28324 0.00162 0.00079 -0.00925 -0.00846 2.27478 A1 2.04268 -0.00307 -0.00550 0.04142 0.03570 2.07838 A2 1.85183 -0.00024 0.00357 -0.02024 -0.01761 1.83422 A3 1.94716 -0.00011 -0.00251 -0.01031 -0.01257 1.93459 A4 1.89065 0.00448 0.00133 0.00893 0.01077 1.90143 A5 1.93251 0.00079 -0.00301 0.01182 0.00903 1.94155 A6 1.77667 -0.00142 0.00738 -0.04508 -0.03808 1.73859 A7 2.12284 -0.00165 0.00253 -0.02788 -0.02555 2.09730 A8 2.03921 0.00147 -0.00050 0.01203 0.01165 2.05086 A9 2.12008 0.00019 -0.00198 0.01606 0.01415 2.13423 A10 2.08146 0.00312 0.00367 -0.01989 -0.01632 2.06514 A11 2.13218 -0.00236 -0.00457 0.01856 0.01404 2.14621 A12 2.06950 -0.00075 0.00091 0.00135 0.00230 2.07180 A13 2.11297 -0.00127 0.00068 -0.00556 -0.00547 2.10750 A14 2.06998 -0.00244 -0.00028 -0.00573 -0.00622 2.06376 A15 2.10005 0.00375 -0.00039 0.01214 0.01153 2.11158 A16 2.10491 0.00028 -0.00036 -0.00787 -0.00920 2.09570 A17 2.11315 0.00063 0.00068 0.02080 0.02126 2.13441 A18 2.06265 -0.00082 -0.00047 -0.00903 -0.00973 2.05292 A19 2.10086 0.00261 -0.00169 0.02257 0.02077 2.12163 A20 2.06998 0.00083 0.00188 -0.00674 -0.00398 2.06599 A21 2.11180 -0.00342 -0.00159 -0.01562 -0.01631 2.09549 A22 2.00467 0.00519 0.00073 0.03665 0.01032 2.01499 A23 1.99443 0.00769 0.00003 0.06819 0.04119 2.03562 A24 2.27973 -0.01143 -0.00309 -0.06586 -0.09774 2.18199 A25 2.02378 -0.00008 -0.00331 0.04952 0.03677 2.06055 A26 2.00491 -0.00106 0.00274 -0.02242 -0.02914 1.97577 A27 2.25222 0.00144 0.00070 -0.01108 -0.02001 2.23221 D1 -0.01004 -0.00099 -0.00522 0.04320 0.03701 0.02696 D2 -3.10309 -0.00127 -0.00680 0.03780 0.03040 -3.07269 D3 2.10146 0.00265 -0.00453 0.06584 0.06050 2.16196 D4 -0.99158 0.00236 -0.00611 0.06043 0.05389 -0.93769 D5 -2.26096 0.00081 0.00493 -0.00205 0.00244 -2.25853 D6 0.92918 0.00052 0.00335 -0.00745 -0.00417 0.92501 D7 0.03534 -0.00010 0.00750 -0.08624 -0.07945 -0.04410 D8 -3.14150 0.00047 0.02341 -0.07991 -0.05708 3.08461 D9 -2.05566 -0.00120 0.00562 -0.09460 -0.08969 -2.14534 D10 1.05069 -0.00063 0.02153 -0.08827 -0.06732 0.98337 D11 2.29321 -0.00229 -0.00226 -0.05205 -0.05492 2.23829 D12 -0.88363 -0.00172 0.01365 -0.04572 -0.03255 -0.91618 D13 -1.98754 -0.00230 0.00118 -0.15879 -0.15663 -2.14418 D14 1.08819 0.00211 0.00610 0.07186 0.07782 1.16601 D15 0.21930 -0.00347 -0.00247 -0.11576 -0.11777 0.10153 D16 -2.98815 0.00094 0.00245 0.11488 0.11668 -2.87147 D17 2.25687 -0.00147 -0.00142 -0.12033 -0.12151 2.13535 D18 -0.95059 0.00294 0.00349 0.11032 0.11294 -0.83765 D19 -0.01238 0.00157 0.00169 0.01023 0.01153 -0.00085 D20 3.14004 0.00106 0.00111 0.00801 0.00915 -3.13399 D21 3.07842 0.00189 0.00336 0.01569 0.01832 3.09675 D22 -0.05234 0.00139 0.00279 0.01347 0.01594 -0.03640 D23 0.01103 -0.00081 -0.00036 -0.02186 -0.02175 -0.01072 D24 3.13196 0.00127 0.00124 0.02548 0.02683 -3.12439 D25 -3.14100 -0.00034 0.00019 -0.01961 -0.01939 3.12279 D26 -0.02006 0.00174 0.00179 0.02773 0.02919 0.00912 D27 0.01455 -0.00028 0.00325 -0.02329 -0.02001 -0.00546 D28 3.07925 0.00105 0.00132 0.03672 0.03809 3.11733 D29 -3.10604 -0.00232 0.00163 -0.07123 -0.06971 3.10744 D30 -0.04134 -0.00099 -0.00030 -0.01121 -0.01161 -0.05295 D31 -0.03784 0.00077 -0.00707 0.07869 0.07080 0.03297 D32 3.13986 0.00009 -0.02289 0.07200 0.04779 -3.09554 D33 -3.10472 -0.00058 -0.00527 0.01908 0.01403 -3.09069 D34 0.07298 -0.00126 -0.02109 0.01239 -0.00898 0.06399 D35 -0.94613 -0.00717 -0.01476 -0.18430 -0.19460 -1.14073 D36 2.10613 0.00702 0.00743 0.21054 0.21353 2.31966 D37 2.12038 -0.00583 -0.01663 -0.12569 -0.13788 1.98250 D38 -1.11054 0.00836 0.00555 0.26915 0.27025 -0.84029 Item Value Threshold Converged? Maximum Force 0.021595 0.000450 NO RMS Force 0.004499 0.000300 NO Maximum Displacement 0.357869 0.001800 NO RMS Displacement 0.094548 0.001200 NO Predicted change in Energy=-8.341247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204581 0.067783 0.114535 2 6 0 -0.069003 -0.013721 1.563469 3 6 0 0.965214 -0.013921 2.459622 4 6 0 2.331696 0.067004 1.942748 5 6 0 2.583704 0.132456 0.506577 6 6 0 1.577828 0.112930 -0.340709 7 1 0 1.766833 0.118382 -1.408560 8 7 0 3.962485 0.246399 -0.057496 9 8 0 4.553023 1.285123 0.203673 10 8 0 4.241162 -0.505979 -0.979209 11 17 0 3.590367 0.041424 3.034197 12 1 0 0.817887 -0.078485 3.524946 13 1 0 -1.099218 -0.111852 1.871707 14 7 0 -0.518224 -1.231265 -0.524454 15 8 0 0.164439 -2.009352 -1.164594 16 8 0 -1.718806 -1.192571 -0.446061 17 1 0 -0.393011 0.856443 -0.350438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476788 0.000000 3 C 2.466714 1.368465 0.000000 4 C 2.804815 2.431815 1.463209 0.000000 5 C 2.412075 2.859238 2.540733 1.459582 0.000000 6 C 1.447444 2.520712 2.869363 2.405120 1.315318 7 H 2.182432 3.495811 3.952585 3.398966 2.082120 8 N 3.766078 4.352940 3.922663 2.587012 1.494054 9 O 4.516505 4.989907 4.432742 3.072864 2.301871 10 O 4.221311 5.028424 4.774884 3.537259 2.315669 11 Cl 4.470870 3.944245 2.687867 1.666184 2.722228 12 H 3.468205 2.153639 1.077399 2.194570 3.503307 13 H 2.195407 1.079807 2.148747 3.436307 3.935375 14 N 1.618109 2.458380 3.547848 3.986807 3.541852 15 O 2.439728 3.388121 4.214016 4.320165 3.637718 16 O 2.366892 2.854777 4.127491 4.868214 4.601609 17 H 1.093298 2.127253 3.240177 3.647732 3.181111 6 7 8 9 10 6 C 0.000000 7 H 1.084461 0.000000 8 N 2.405122 2.581211 0.000000 9 O 3.243790 3.423951 1.223067 0.000000 10 O 2.807860 2.587755 1.222001 2.168989 0.000000 11 Cl 3.930066 4.803050 3.120746 3.238111 4.102513 12 H 3.944292 5.027796 4.777859 5.180881 5.673533 13 H 3.480214 4.362041 5.428720 6.056542 6.066524 14 N 2.496809 2.797262 4.741128 5.707883 4.835763 15 O 2.679652 2.674777 4.554034 5.655563 4.349042 16 O 3.547284 3.846385 5.873558 6.774730 6.023029 17 H 2.106446 2.515806 4.407756 4.995404 4.871048 11 12 13 14 15 11 Cl 0.000000 12 H 2.818130 0.000000 13 H 4.833951 2.531720 0.000000 14 N 5.582496 4.417209 2.707808 0.000000 15 O 5.794179 5.113416 3.796901 1.217057 0.000000 16 O 6.467013 4.841994 2.631329 1.203760 2.174863 17 H 5.290304 4.166409 2.524728 2.098686 3.030904 16 17 16 O 0.000000 17 H 2.442404 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.588386 -0.110846 0.736774 2 6 0 -1.357717 -1.548742 0.491522 3 6 0 -0.119004 -1.992080 0.115043 4 6 0 0.954084 -1.008826 -0.035538 5 6 0 0.704082 0.410233 0.197166 6 6 0 -0.497623 0.820187 0.540534 7 1 0 -0.693670 1.878690 0.671660 8 7 0 1.780870 1.439645 0.082985 9 8 0 2.681376 1.351801 0.905947 10 8 0 1.511944 2.444930 -0.557615 11 17 0 2.455095 -1.547503 -0.518199 12 1 0 0.097765 -3.028900 -0.081947 13 1 0 -2.204753 -2.212280 0.582246 14 7 0 -2.807931 0.293982 -0.246639 15 8 0 -2.623456 1.191114 -1.048107 16 8 0 -3.850525 -0.229193 0.050555 17 1 0 -2.073848 0.045888 1.703759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1431124 0.5005541 0.3813551 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 882.0315398586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.33D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999959 0.005339 -0.003134 -0.006599 Ang= 1.04 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06700492 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0063 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 -0.015126154 -0.006589107 0.007327188 2 6 0.015438336 0.001121515 0.003548228 3 6 0.018822224 0.002650682 -0.021473370 4 6 -0.020875905 0.001120489 -0.004719183 5 6 0.031565438 -0.005437753 0.048438546 6 6 -0.015471543 -0.000872432 -0.029944263 7 1 -0.000107304 -0.000703832 -0.001911644 8 7 -0.004744152 0.022040408 -0.032883136 9 8 0.002380197 -0.001967760 0.021106069 10 8 -0.002215615 -0.014110383 0.010339256 11 17 0.006223107 0.000053937 0.002503688 12 1 -0.000458375 -0.000684588 0.004906179 13 1 -0.004296086 0.000532287 0.002174703 14 7 -0.004245240 -0.003842663 -0.032993571 15 8 0.004303461 0.005644026 0.013400867 16 8 -0.009473508 -0.001918768 0.011973577 17 1 -0.001718882 0.002963940 -0.001793134 ------------------------------------------------------------------- Cartesian Forces: Max 0.048438546 RMS 0.014297136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044168548 RMS 0.008462260 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 7.75D-03 DEPred=-8.34D-03 R=-9.29D-01 Trust test=-9.29D-01 RLast= 6.03D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00279 0.00413 0.00463 0.00491 Eigenvalues --- 0.01228 0.01333 0.01574 0.02624 0.02784 Eigenvalues --- 0.02830 0.03923 0.05772 0.07422 0.09856 Eigenvalues --- 0.15707 0.15949 0.15997 0.17294 0.18375 Eigenvalues --- 0.21149 0.22261 0.23295 0.24543 0.24866 Eigenvalues --- 0.24991 0.24999 0.25237 0.26634 0.30220 Eigenvalues --- 0.30860 0.31295 0.32019 0.33060 0.33206 Eigenvalues --- 0.34455 0.34715 0.46698 0.52511 0.53894 Eigenvalues --- 0.57901 0.93889 0.94760 0.95621 0.97615 RFO step: Lambda=-5.61152093D-03 EMin= 2.29232167D-03 Quartic linear search produced a step of -0.68432. Iteration 1 RMS(Cart)= 0.08068088 RMS(Int)= 0.00721502 Iteration 2 RMS(Cart)= 0.00749862 RMS(Int)= 0.00267968 Iteration 3 RMS(Cart)= 0.00004770 RMS(Int)= 0.00267936 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00267936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79072 0.00094 0.01462 -0.00926 0.00573 2.79646 R2 2.73527 0.01558 0.01682 0.08029 0.09737 2.83265 R3 3.05778 0.00731 -0.05189 0.05155 -0.00034 3.05744 R4 2.06603 0.00384 0.00320 0.01282 0.01602 2.08206 R5 2.58602 -0.00249 -0.00193 -0.01609 -0.01792 2.56810 R6 2.04054 0.00467 0.00529 0.01041 0.01570 2.05624 R7 2.76506 -0.02300 -0.04002 -0.02076 -0.06103 2.70404 R8 2.03599 0.00495 0.00446 0.01333 0.01779 2.05378 R9 2.75821 -0.01673 -0.03834 -0.00809 -0.04681 2.71140 R10 3.14863 0.00634 0.01248 0.02223 0.03471 3.18335 R11 2.48559 0.04417 0.08445 -0.02295 0.06136 2.54695 R12 2.82335 -0.00323 -0.01334 0.01036 -0.00297 2.82038 R13 2.04934 0.00186 0.00206 0.00199 0.00405 2.05338 R14 2.31126 0.00399 -0.00477 0.00482 0.00005 2.31131 R15 2.30925 0.00038 -0.00757 0.00757 0.00000 2.30925 R16 2.29990 -0.00824 0.00270 -0.00944 -0.00674 2.29316 R17 2.27478 0.01017 0.00579 0.00536 0.01115 2.28592 A1 2.07838 -0.01086 -0.02443 -0.03078 -0.05541 2.02297 A2 1.83422 0.00487 0.01205 0.01727 0.03070 1.86493 A3 1.93459 0.00283 0.00860 -0.02025 -0.01323 1.92136 A4 1.90143 0.00472 -0.00737 0.04356 0.03599 1.93741 A5 1.94155 0.00309 -0.00618 0.00188 -0.00604 1.93551 A6 1.73859 -0.00301 0.02606 -0.00223 0.02411 1.76270 A7 2.09730 0.00673 0.01748 0.00329 0.02159 2.11889 A8 2.05086 -0.00255 -0.00797 0.00469 -0.00380 2.04706 A9 2.13423 -0.00416 -0.00968 -0.00699 -0.01717 2.11706 A10 2.06514 0.00996 0.01117 0.02436 0.03575 2.10089 A11 2.14621 -0.00478 -0.00961 -0.01833 -0.02807 2.11815 A12 2.07180 -0.00518 -0.00158 -0.00594 -0.00765 2.06415 A13 2.10750 0.00112 0.00374 -0.00775 -0.00413 2.10337 A14 2.06376 0.00290 0.00426 -0.00456 -0.00003 2.06373 A15 2.11158 -0.00401 -0.00789 0.01087 0.00325 2.11483 A16 2.09570 0.00163 0.00630 0.00348 0.00989 2.10559 A17 2.13441 -0.00881 -0.01455 -0.00716 -0.02137 2.11304 A18 2.05292 0.00717 0.00666 0.00463 0.01162 2.06455 A19 2.12163 -0.00855 -0.01421 0.00494 -0.00867 2.11296 A20 2.06599 0.00380 0.00273 0.01064 0.01312 2.07912 A21 2.09549 0.00475 0.01116 -0.01530 -0.00439 2.09110 A22 2.01499 -0.00410 -0.00707 0.00730 0.00934 2.02433 A23 2.03562 -0.00317 -0.02819 0.01861 -0.00048 2.03515 A24 2.18199 0.01644 0.06689 -0.03789 0.03814 2.22013 A25 2.06055 -0.01062 -0.02516 -0.00701 -0.04236 2.01819 A26 1.97577 0.00257 0.01994 0.00772 0.01747 1.99324 A27 2.23221 0.01008 0.01369 0.02539 0.02875 2.26096 D1 0.02696 -0.00152 -0.02532 0.01996 -0.00381 0.02315 D2 -3.07269 -0.00190 -0.02080 -0.00621 -0.02598 -3.09867 D3 2.16196 0.00150 -0.04140 0.07140 0.03064 2.19260 D4 -0.93769 0.00112 -0.03688 0.04523 0.00847 -0.92922 D5 -2.25853 0.00152 -0.00167 0.06910 0.06759 -2.19094 D6 0.92501 0.00113 0.00285 0.04293 0.04542 0.97043 D7 -0.04410 0.00155 0.05437 -0.07122 -0.01650 -0.06060 D8 3.08461 0.00157 0.03906 -0.04680 -0.00773 3.07688 D9 -2.14534 -0.00118 0.06138 -0.10917 -0.04672 -2.19207 D10 0.98337 -0.00116 0.04607 -0.08475 -0.03796 0.94541 D11 2.23829 -0.00164 0.03759 -0.13045 -0.09191 2.14638 D12 -0.91618 -0.00162 0.02228 -0.10604 -0.08314 -0.99932 D13 -2.14418 0.00911 0.10719 0.01870 0.12453 -2.01964 D14 1.16601 -0.00361 -0.05326 -0.13262 -0.18619 0.97983 D15 0.10153 0.00192 0.08060 0.01930 0.09982 0.20134 D16 -2.87147 -0.01079 -0.07985 -0.13202 -0.21090 -3.08237 D17 2.13535 0.00567 0.08316 0.03606 0.11909 2.25444 D18 -0.83765 -0.00705 -0.07729 -0.11525 -0.19163 -1.02928 D19 -0.00085 0.00086 -0.00789 0.02711 0.01946 0.01861 D20 -3.13399 0.00039 -0.00626 0.01409 0.00769 -3.12630 D21 3.09675 0.00132 -0.01254 0.05487 0.04290 3.13964 D22 -0.03640 0.00085 -0.01091 0.04184 0.03113 -0.00527 D23 -0.01072 0.00012 0.01488 -0.03084 -0.01660 -0.02732 D24 -3.12439 -0.00039 -0.01836 0.02735 0.00865 -3.11574 D25 3.12279 0.00057 0.01327 -0.01845 -0.00530 3.11750 D26 0.00912 0.00006 -0.01997 0.03974 0.01995 0.02907 D27 -0.00546 -0.00061 0.01369 -0.01866 -0.00506 -0.01052 D28 3.11733 -0.00090 -0.02606 0.04233 0.01620 3.13354 D29 3.10744 0.00003 0.04770 -0.07872 -0.03111 3.07633 D30 -0.05295 -0.00027 0.00795 -0.01773 -0.00985 -0.06280 D31 0.03297 -0.00016 -0.04845 0.06928 0.02174 0.05470 D32 -3.09554 -0.00017 -0.03271 0.04426 0.01278 -3.08275 D33 -3.09069 0.00029 -0.00960 0.01121 0.00140 -3.08929 D34 0.06399 0.00027 0.00615 -0.01381 -0.00755 0.05644 D35 -1.14073 0.01764 0.13317 0.04810 0.18087 -0.95985 D36 2.31966 -0.01348 -0.14612 0.09200 -0.05375 2.26592 D37 1.98250 0.01730 0.09435 0.10766 0.20164 2.18415 D38 -0.84029 -0.01382 -0.18494 0.15156 -0.03298 -0.87327 Item Value Threshold Converged? Maximum Force 0.044169 0.000450 NO RMS Force 0.008462 0.000300 NO Maximum Displacement 0.359813 0.001800 NO RMS Displacement 0.079073 0.001200 NO Predicted change in Energy=-5.275141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151445 0.054316 0.067142 2 6 0 -0.050404 -0.027506 1.530847 3 6 0 1.000670 -0.017950 2.392233 4 6 0 2.339162 0.095321 1.899152 5 6 0 2.592363 0.166612 0.488660 6 6 0 1.576029 0.115997 -0.395104 7 1 0 1.786622 0.115774 -1.461104 8 7 0 3.982610 0.295169 -0.038770 9 8 0 4.635242 1.234672 0.394078 10 8 0 4.309576 -0.489379 -0.916762 11 17 0 3.603823 0.063477 3.011510 12 1 0 0.852403 -0.092226 3.466318 13 1 0 -1.074121 -0.114761 1.889152 14 7 0 -0.615080 -1.213211 -0.583633 15 8 0 0.092978 -2.023533 -1.144513 16 8 0 -1.788981 -1.282019 -0.299913 17 1 0 -0.433379 0.890043 -0.349339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479821 0.000000 3 C 2.476379 1.358983 0.000000 4 C 2.853778 2.420901 1.430916 0.000000 5 C 2.479591 2.847464 2.488199 1.434810 0.000000 6 C 1.498971 2.524909 2.849250 2.417935 1.347789 7 H 2.238999 3.513825 3.934947 3.405442 2.110304 8 N 3.840190 4.339703 3.860023 2.548803 1.492480 9 O 4.648072 4.984037 4.332643 2.972432 2.307175 10 O 4.307404 5.021309 4.703248 3.486226 2.313948 11 Cl 4.537434 3.943858 2.677039 1.684554 2.720011 12 H 3.473790 2.136655 1.086811 2.168326 3.458454 13 H 2.202344 1.088114 2.137106 3.419757 3.934928 14 N 1.617929 2.489133 3.590972 4.074804 3.652590 15 O 2.406030 3.340993 4.165913 4.335755 3.702824 16 O 2.384486 2.819244 4.077704 4.875912 4.681512 17 H 1.101778 2.126891 3.224463 3.657086 3.221911 6 7 8 9 10 6 C 0.000000 7 H 1.086603 0.000000 8 N 2.439408 2.622515 0.000000 9 O 3.351571 3.578865 1.223091 0.000000 10 O 2.847962 2.651003 1.222003 2.190139 0.000000 11 Cl 3.964811 4.827964 3.082428 3.047372 4.029275 12 H 3.934154 5.019514 4.715285 5.050663 5.596531 13 H 3.506333 4.411487 5.427288 6.054176 6.082573 14 N 2.569688 2.881724 4.869378 5.874857 4.988702 15 O 2.708992 2.746869 4.661361 5.797872 4.492794 16 O 3.645106 4.010876 5.988905 6.934407 6.180710 17 H 2.153825 2.600754 4.466687 5.134429 4.971961 11 12 13 14 15 11 Cl 0.000000 12 H 2.793100 0.000000 13 H 4.814003 2.489871 0.000000 14 N 5.688069 4.451092 2.744445 0.000000 15 O 5.827020 5.056326 3.769437 1.213488 0.000000 16 O 6.469793 4.751527 2.581767 1.209659 2.192023 17 H 5.317661 4.144554 2.535946 2.124050 3.065661 16 17 16 O 0.000000 17 H 2.560850 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.656137 -0.057804 0.751899 2 6 0 -1.378031 -1.484797 0.475819 3 6 0 -0.141191 -1.905712 0.101800 4 6 0 0.936885 -0.971835 -0.012845 5 6 0 0.719884 0.425079 0.232559 6 6 0 -0.504112 0.882444 0.562990 7 1 0 -0.665456 1.949209 0.692169 8 7 0 1.837575 1.408448 0.126488 9 8 0 2.826043 1.171673 0.806796 10 8 0 1.629930 2.401590 -0.554573 11 17 0 2.438310 -1.545583 -0.517084 12 1 0 0.058877 -2.951840 -0.114412 13 1 0 -2.208952 -2.181521 0.566038 14 7 0 -2.908740 0.364943 -0.180820 15 8 0 -2.674315 1.203214 -1.026338 16 8 0 -3.894997 -0.318191 -0.026225 17 1 0 -2.094655 0.054793 1.756358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959886 0.4829336 0.3747071 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 879.7246531088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.48D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999984 0.003183 -0.004671 0.000582 Ang= 0.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.002327 -0.001614 0.007227 Ang= -0.89 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.07782706 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0065 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 0.010154390 0.004201897 -0.003474203 2 6 -0.003060255 -0.000582358 -0.003807892 3 6 0.006594473 0.002174972 0.002837079 4 6 -0.001932709 -0.001629805 0.003337916 5 6 0.006408136 0.000130385 0.007105580 6 6 -0.016688107 -0.002325976 -0.004207654 7 1 -0.000867824 -0.000855977 -0.000294015 8 7 0.004812211 0.005173339 -0.009092563 9 8 -0.003398252 -0.002161569 0.005528547 10 8 -0.004976790 -0.001538643 0.003487337 11 17 -0.001240627 0.000484584 -0.001621834 12 1 0.000105340 0.000133051 -0.001259663 13 1 0.001176402 -0.000269314 -0.000040053 14 7 0.003692279 -0.016331119 0.012482272 15 8 -0.002860606 0.007561904 -0.004786018 16 8 0.000465597 0.005559515 -0.005660327 17 1 0.001616342 0.000275114 -0.000534508 ------------------------------------------------------------------- Cartesian Forces: Max 0.016688107 RMS 0.005317937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013260386 RMS 0.002870899 Search for a local minimum. Step number 6 out of a maximum of 92 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= -3.07D-03 DEPred=-5.28D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 3.5676D-01 1.5870D+00 Trust test= 5.82D-01 RLast= 5.29D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00258 0.00308 0.00455 0.00843 Eigenvalues --- 0.01291 0.01360 0.01578 0.02680 0.02829 Eigenvalues --- 0.02912 0.04142 0.05793 0.07039 0.09299 Eigenvalues --- 0.15639 0.15961 0.16031 0.17124 0.19167 Eigenvalues --- 0.21959 0.22777 0.23173 0.24754 0.24892 Eigenvalues --- 0.24993 0.25219 0.26297 0.26798 0.30420 Eigenvalues --- 0.30792 0.30958 0.32017 0.33133 0.33208 Eigenvalues --- 0.34605 0.34908 0.45267 0.52615 0.53564 Eigenvalues --- 0.58590 0.93839 0.94626 0.94790 0.97989 RFO step: Lambda=-7.74738036D-03 EMin= 2.07978555D-03 Quartic linear search produced a step of -0.27858. Iteration 1 RMS(Cart)= 0.09376713 RMS(Int)= 0.01882104 Iteration 2 RMS(Cart)= 0.01763204 RMS(Int)= 0.00853872 Iteration 3 RMS(Cart)= 0.00077708 RMS(Int)= 0.00850187 Iteration 4 RMS(Cart)= 0.00002088 RMS(Int)= 0.00850185 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00850185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79646 -0.00021 0.00435 -0.01096 -0.00627 2.79019 R2 2.83265 -0.01326 -0.02028 0.09881 0.07875 2.91140 R3 3.05744 0.00108 -0.02103 0.07133 0.05030 3.10774 R4 2.08206 -0.00045 -0.00316 0.02065 0.01749 2.09955 R5 2.56810 0.00387 0.00420 -0.02184 -0.01753 2.55057 R6 2.05624 -0.00110 -0.00222 0.01640 0.01418 2.07042 R7 2.70404 -0.00522 0.00071 -0.05305 -0.05256 2.65148 R8 2.05378 -0.00127 -0.00314 0.02027 0.01713 2.07091 R9 2.71140 -0.00063 -0.00257 -0.02548 -0.02839 2.68300 R10 3.18335 -0.00201 -0.00459 0.03281 0.02822 3.21157 R11 2.54695 0.00774 0.01729 -0.01030 0.00684 2.55379 R12 2.82038 -0.00316 -0.00460 0.00381 -0.00079 2.81959 R13 2.05338 0.00012 -0.00029 0.00403 0.00374 2.05712 R14 2.31131 -0.00152 -0.00195 0.00364 0.00168 2.31299 R15 2.30925 -0.00285 -0.00308 0.00590 0.00282 2.31207 R16 2.29316 -0.00451 0.00298 -0.01790 -0.01492 2.27824 R17 2.28592 -0.00210 -0.00075 0.00958 0.00883 2.29476 A1 2.02297 0.00126 0.00549 -0.05142 -0.04624 1.97673 A2 1.86493 0.00102 -0.00365 0.03281 0.02974 1.89467 A3 1.92136 -0.00007 0.00719 -0.02390 -0.01791 1.90346 A4 1.93741 -0.00175 -0.01303 0.06026 0.04723 1.98464 A5 1.93551 -0.00085 -0.00083 -0.00509 -0.00710 1.92840 A6 1.76270 0.00030 0.00389 -0.00381 0.00038 1.76308 A7 2.11889 0.00112 0.00110 0.01294 0.01474 2.13362 A8 2.04706 -0.00019 -0.00219 0.00414 0.00152 2.04859 A9 2.11706 -0.00093 0.00084 -0.01651 -0.01610 2.10097 A10 2.10089 -0.00122 -0.00541 0.03759 0.03234 2.13322 A11 2.11815 0.00054 0.00391 -0.02771 -0.02388 2.09427 A12 2.06415 0.00068 0.00149 -0.00992 -0.00851 2.05564 A13 2.10337 -0.00143 0.00267 -0.01634 -0.01396 2.08941 A14 2.06373 0.00141 0.00174 -0.00263 -0.00073 2.06300 A15 2.11483 0.00005 -0.00412 0.01621 0.01224 2.12707 A16 2.10559 0.00160 -0.00019 0.01211 0.01176 2.11735 A17 2.11304 -0.00089 0.00003 -0.02133 -0.02111 2.09193 A18 2.06455 -0.00071 -0.00053 0.00911 0.00877 2.07332 A19 2.11296 -0.00134 -0.00337 0.00150 -0.00153 2.11143 A20 2.07912 -0.00030 -0.00255 0.01391 0.01110 2.09021 A21 2.09110 0.00164 0.00577 -0.01528 -0.00976 2.08134 A22 2.02433 -0.00375 -0.00548 0.00608 -0.00700 2.01733 A23 2.03515 -0.00402 -0.01134 0.01474 -0.00420 2.03095 A24 2.22013 0.00822 0.01660 -0.00513 0.00376 2.22389 A25 2.01819 0.00055 0.00156 -0.01102 -0.05117 1.96702 A26 1.99324 -0.00130 0.00325 0.02284 -0.01557 1.97766 A27 2.26096 0.00235 -0.00244 0.05979 0.01181 2.27277 D1 0.02315 0.00047 -0.00925 0.01015 0.00186 0.02501 D2 -3.09867 0.00027 -0.00123 -0.02167 -0.02223 -3.12090 D3 2.19260 -0.00014 -0.02539 0.07944 0.05422 2.24682 D4 -0.92922 -0.00034 -0.01737 0.04761 0.03013 -0.89910 D5 -2.19094 0.00067 -0.01951 0.08047 0.06088 -2.13005 D6 0.97043 0.00048 -0.01149 0.04865 0.03679 1.00722 D7 -0.06060 -0.00026 0.02673 -0.05855 -0.03197 -0.09257 D8 3.07688 -0.00008 0.01805 -0.02381 -0.00598 3.07090 D9 -2.19207 -0.00116 0.03800 -0.11280 -0.07429 -2.26635 D10 0.94541 -0.00098 0.02933 -0.07806 -0.04829 0.89712 D11 2.14638 -0.00007 0.04090 -0.13912 -0.09766 2.04872 D12 -0.99932 0.00012 0.03223 -0.10439 -0.07167 -1.07099 D13 -2.01964 -0.00578 0.00894 -0.28215 -0.26832 -2.28797 D14 0.97983 0.00485 0.03019 0.19091 0.21472 1.19454 D15 0.20134 -0.00464 0.00500 -0.28328 -0.27204 -0.07070 D16 -3.08237 0.00599 0.02625 0.18979 0.21100 -2.87137 D17 2.25444 -0.00619 0.00068 -0.26584 -0.25938 1.99506 D18 -1.02928 0.00444 0.02192 0.20722 0.22366 -0.80561 D19 0.01861 -0.00045 -0.00863 0.03047 0.02191 0.04053 D20 -3.12630 -0.00019 -0.00469 0.01808 0.01332 -3.11298 D21 3.13964 -0.00024 -0.01705 0.06382 0.04692 -3.09662 D22 -0.00527 0.00003 -0.01311 0.05143 0.03833 0.03306 D23 -0.02732 0.00057 0.01068 -0.02738 -0.01695 -0.04427 D24 -3.11574 -0.00014 -0.00988 0.03063 0.02057 -3.09517 D25 3.11750 0.00032 0.00688 -0.01533 -0.00851 3.10899 D26 0.02907 -0.00039 -0.01369 0.04268 0.02901 0.05808 D27 -0.01052 -0.00040 0.00698 -0.02296 -0.01595 -0.02646 D28 3.13354 -0.00055 -0.01512 0.03375 0.01868 -3.13097 D29 3.07633 0.00037 0.02809 -0.08331 -0.05532 3.02101 D30 -0.06280 0.00022 0.00598 -0.02660 -0.02070 -0.08349 D31 0.05470 0.00037 -0.02578 0.06583 0.04047 0.09517 D32 -3.08275 0.00019 -0.01688 0.03078 0.01456 -3.06819 D33 -3.08929 0.00051 -0.00430 0.01062 0.00616 -3.08313 D34 0.05644 0.00033 0.00461 -0.02442 -0.01975 0.03669 D35 -0.95985 0.00411 0.00382 0.19579 0.19907 -0.76078 D36 2.26592 -0.00144 -0.04451 0.01185 -0.03205 2.23386 D37 2.18415 0.00397 -0.01776 0.25119 0.23282 2.41697 D38 -0.87327 -0.00159 -0.06610 0.06725 0.00169 -0.87157 Item Value Threshold Converged? Maximum Force 0.013260 0.000450 NO RMS Force 0.002871 0.000300 NO Maximum Displacement 0.381921 0.001800 NO RMS Displacement 0.099914 0.001200 NO Predicted change in Energy=-6.681370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123184 -0.032801 0.079690 2 6 0 -0.009507 -0.063732 1.549893 3 6 0 1.059150 0.008710 2.371130 4 6 0 2.366243 0.166340 1.885993 5 6 0 2.597849 0.200262 0.485637 6 6 0 1.585546 0.053154 -0.397489 7 1 0 1.809640 0.015546 -1.462091 8 7 0 3.988069 0.354085 -0.033860 9 8 0 4.675908 1.190605 0.536438 10 8 0 4.353319 -0.470160 -0.860994 11 17 0 3.643303 0.176481 3.007276 12 1 0 0.920288 -0.044582 3.456866 13 1 0 -1.021090 -0.144693 1.962835 14 7 0 -0.703143 -1.308946 -0.547339 15 8 0 -0.054083 -1.936101 -1.346617 16 8 0 -1.906667 -1.212769 -0.417396 17 1 0 -0.467053 0.819399 -0.320022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476503 0.000000 3 C 2.475571 1.349706 0.000000 4 C 2.886816 2.410412 1.403103 0.000000 5 C 2.518547 2.828540 2.441182 1.419784 0.000000 6 C 1.540647 2.519951 2.818566 2.415903 1.351410 7 H 2.285511 3.519607 3.906004 3.397383 2.109275 8 N 3.885860 4.320122 3.805499 2.520199 1.492062 9 O 4.736311 4.955156 4.224205 2.864432 2.302540 10 O 4.355481 5.001181 4.639772 3.449571 2.311829 11 Cl 4.583208 3.940138 2.666585 1.699488 2.729872 12 H 3.469991 2.121658 1.095877 2.145441 3.420871 13 H 2.206381 1.095617 2.125473 3.402451 3.924006 14 N 1.644545 2.535759 3.655045 4.185535 3.773764 15 O 2.385022 3.449279 4.340878 4.552802 3.867033 16 O 2.399940 2.964748 4.250171 5.046316 4.806536 17 H 1.111033 2.117983 3.198251 3.649734 3.228938 6 7 8 9 10 6 C 0.000000 7 H 1.088582 0.000000 8 N 2.448448 2.626785 0.000000 9 O 3.422915 3.686512 1.223981 0.000000 10 O 2.854691 2.658483 1.223494 2.194315 0.000000 11 Cl 3.980200 4.833576 3.065765 2.863523 3.985696 12 H 3.912566 4.999070 4.664267 4.915208 5.532696 13 H 3.522048 4.446215 5.415463 6.022742 6.079820 14 N 2.667559 2.984146 5.003678 6.029637 5.135148 15 O 2.747065 2.701060 4.827760 5.974530 4.670118 16 O 3.714635 4.051060 6.111468 7.072220 6.319468 17 H 2.192326 2.670924 4.488487 5.226984 5.019123 11 12 13 14 15 11 Cl 0.000000 12 H 2.768720 0.000000 13 H 4.790676 2.451755 0.000000 14 N 5.808044 4.501978 2.785238 0.000000 15 O 6.090160 5.253636 3.885450 1.205591 0.000000 16 O 6.667875 4.936217 2.755092 1.214333 2.195161 17 H 5.327221 4.115345 2.539265 2.153431 2.969381 16 17 16 O 0.000000 17 H 2.492324 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.695918 -0.135281 0.650428 2 6 0 -1.303418 -1.531265 0.372521 3 6 0 -0.038064 -1.873089 0.050431 4 6 0 1.002193 -0.932667 0.003839 5 6 0 0.723608 0.437664 0.249544 6 6 0 -0.533886 0.864955 0.499421 7 1 0 -0.720279 1.931222 0.614940 8 7 0 1.824960 1.442360 0.187417 9 8 0 2.872403 1.112546 0.727986 10 8 0 1.631295 2.417450 -0.525767 11 17 0 2.542635 -1.462395 -0.480607 12 1 0 0.206855 -2.917209 -0.174898 13 1 0 -2.083905 -2.297137 0.440759 14 7 0 -3.008655 0.232293 -0.269431 15 8 0 -2.884370 1.274787 -0.862060 16 8 0 -4.011761 -0.365275 0.064179 17 1 0 -2.129224 -0.076699 1.671804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505074 0.4599278 0.3593597 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.6016340249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.54D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999888 -0.010243 -0.001907 -0.010716 Ang= -1.71 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.06689504 A.U. after 18 cycles NFock= 18 Conv=0.22D-08 -V/T= 2.0065 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 0.028122808 0.005650973 0.009842335 2 6 -0.019201046 -0.000614724 -0.010194849 3 6 -0.002941829 0.000933099 0.029021483 4 6 0.014406736 -0.003900083 0.009841180 5 6 0.005032611 0.005081294 -0.011318637 6 6 -0.030577811 -0.004383683 -0.001152719 7 1 -0.002385401 -0.001101692 0.000919959 8 7 0.013442947 -0.014362037 0.013611763 9 8 -0.005484087 0.005154725 -0.007723073 10 8 -0.007588667 0.006772185 -0.005034314 11 17 -0.007574802 0.000704717 -0.004052771 12 1 0.000824337 0.000587464 -0.006716988 13 1 0.004954263 -0.001180947 -0.002447465 14 7 -0.007506980 0.038123808 -0.033946681 15 8 0.002491283 -0.017911581 0.006182462 16 8 0.009881035 -0.012132510 0.015241496 17 1 0.004104604 -0.007421008 -0.002073181 ------------------------------------------------------------------- Cartesian Forces: Max 0.038123808 RMS 0.012724159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031009705 RMS 0.007224119 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 1.09D-02 DEPred=-6.68D-03 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.22D-01 DXMaxT set to 1.78D-01 ITU= -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00273 0.00402 0.00458 0.01202 Eigenvalues --- 0.01372 0.01534 0.02620 0.02749 0.02830 Eigenvalues --- 0.04115 0.05592 0.06714 0.07601 0.09636 Eigenvalues --- 0.15626 0.15928 0.16000 0.16613 0.18360 Eigenvalues --- 0.21709 0.22015 0.23005 0.24357 0.24807 Eigenvalues --- 0.24964 0.24986 0.25491 0.26688 0.30066 Eigenvalues --- 0.30815 0.31005 0.32060 0.33063 0.33206 Eigenvalues --- 0.34374 0.34705 0.44390 0.52590 0.53623 Eigenvalues --- 0.57253 0.93952 0.94470 0.94767 0.97340 RFO step: Lambda=-3.74576726D-03 EMin= 2.25378589D-03 Quartic linear search produced a step of -0.77150. Iteration 1 RMS(Cart)= 0.07135742 RMS(Int)= 0.00745852 Iteration 2 RMS(Cart)= 0.00813677 RMS(Int)= 0.00276590 Iteration 3 RMS(Cart)= 0.00006459 RMS(Int)= 0.00276519 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00276519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79019 0.00099 0.00484 -0.00064 0.00426 2.79445 R2 2.91140 -0.03101 -0.06076 -0.08577 -0.14660 2.76480 R3 3.10774 -0.00394 -0.03880 -0.00152 -0.04032 3.06742 R4 2.09955 -0.00713 -0.01349 -0.00792 -0.02141 2.07814 R5 2.55057 0.01439 0.01353 0.01341 0.02705 2.57762 R6 2.07042 -0.00541 -0.01094 -0.00782 -0.01876 2.05166 R7 2.65148 0.01261 0.04055 0.00375 0.04436 2.69584 R8 2.07091 -0.00679 -0.01322 -0.00943 -0.02265 2.04826 R9 2.68300 0.01544 0.02191 0.00899 0.03084 2.71384 R10 3.21157 -0.00836 -0.02177 -0.01406 -0.03583 3.17573 R11 2.55379 0.00455 -0.00528 0.02236 0.01697 2.57076 R12 2.81959 -0.00020 0.00061 -0.00892 -0.00832 2.81127 R13 2.05712 -0.00135 -0.00289 -0.00090 -0.00378 2.05334 R14 2.31299 -0.00316 -0.00130 -0.00166 -0.00295 2.31004 R15 2.31207 -0.00342 -0.00217 -0.00315 -0.00532 2.30674 R16 2.27824 0.00656 0.01151 -0.00147 0.01004 2.28828 R17 2.29476 -0.00912 -0.00681 -0.00493 -0.01175 2.28301 A1 1.97673 0.00964 0.03568 0.02283 0.05853 2.03526 A2 1.89467 -0.00116 -0.02295 0.00542 -0.01709 1.87758 A3 1.90346 -0.00082 0.01382 0.01267 0.02642 1.92987 A4 1.98464 -0.00717 -0.03644 -0.02234 -0.05903 1.92561 A5 1.92840 -0.00192 0.00548 -0.00992 -0.00568 1.92272 A6 1.76308 0.00043 -0.00030 -0.01128 -0.01210 1.75098 A7 2.13362 0.00005 -0.01137 -0.00047 -0.01157 2.12205 A8 2.04859 -0.00046 -0.00118 0.00070 -0.00055 2.04804 A9 2.10097 0.00041 0.01242 -0.00026 0.01210 2.11306 A10 2.13322 -0.00938 -0.02495 -0.01758 -0.04231 2.09092 A11 2.09427 0.00468 0.01843 0.00954 0.02783 2.12210 A12 2.05564 0.00471 0.00657 0.00810 0.01454 2.07017 A13 2.08941 -0.00237 0.01077 -0.00329 0.00712 2.09653 A14 2.06300 -0.00182 0.00056 0.00456 0.00466 2.06765 A15 2.12707 0.00427 -0.00944 0.00152 -0.00840 2.11867 A16 2.11735 -0.00072 -0.00907 0.00311 -0.00606 2.11129 A17 2.09193 0.00879 0.01629 0.00733 0.02364 2.11557 A18 2.07332 -0.00806 -0.00677 -0.01025 -0.01701 2.05631 A19 2.11143 0.00274 0.00118 -0.00734 -0.00618 2.10525 A20 2.09021 -0.00369 -0.00856 -0.00533 -0.01375 2.07646 A21 2.08134 0.00094 0.00753 0.01218 0.01982 2.10115 A22 2.01733 0.00277 0.00540 -0.01243 -0.00576 2.01157 A23 2.03095 -0.00388 0.00324 -0.01749 -0.01298 2.01797 A24 2.22389 0.00418 -0.00290 0.03060 0.02897 2.25286 A25 1.96702 0.01472 0.03948 0.00757 0.06135 2.02837 A26 1.97766 0.00118 0.01201 -0.01530 0.01101 1.98868 A27 2.27277 -0.00485 -0.00911 -0.01204 -0.00684 2.26593 D1 0.02501 0.00176 -0.00144 0.03466 0.03375 0.05876 D2 -3.12090 0.00222 0.01715 0.02861 0.04651 -3.07439 D3 2.24682 -0.00141 -0.04183 0.02656 -0.01522 2.23160 D4 -0.89910 -0.00095 -0.02324 0.02051 -0.00245 -0.90155 D5 -2.13005 -0.00187 -0.04697 0.02212 -0.02533 -2.15538 D6 1.00722 -0.00141 -0.02838 0.01608 -0.01256 0.99466 D7 -0.09257 -0.00169 0.02467 -0.04278 -0.01849 -0.11106 D8 3.07090 -0.00141 0.00461 -0.01713 -0.01321 3.05769 D9 -2.26635 -0.00218 0.05731 -0.05072 0.00711 -2.25925 D10 0.89712 -0.00190 0.03726 -0.02506 0.01239 0.90951 D11 2.04872 0.00273 0.07535 -0.01727 0.05788 2.10660 D12 -1.07099 0.00301 0.05529 0.00839 0.06316 -1.00783 D13 -2.28797 0.00917 0.20701 -0.10423 0.10278 -2.18519 D14 1.19454 -0.01697 -0.16566 -0.05274 -0.21819 0.97635 D15 -0.07070 0.01563 0.20988 -0.08640 0.12309 0.05239 D16 -2.87137 -0.01051 -0.16279 -0.03491 -0.19789 -3.06926 D17 1.99506 0.01033 0.20011 -0.11520 0.08500 2.08006 D18 -0.80561 -0.01582 -0.17256 -0.06372 -0.23598 -1.04159 D19 0.04053 -0.00152 -0.01690 -0.02237 -0.03867 0.00186 D20 -3.11298 -0.00048 -0.01028 -0.01582 -0.02571 -3.13869 D21 -3.09662 -0.00199 -0.03620 -0.01616 -0.05188 3.13469 D22 0.03306 -0.00095 -0.02957 -0.00960 -0.03892 -0.00585 D23 -0.04427 0.00111 0.01308 0.01563 0.02907 -0.01520 D24 -3.09517 -0.00002 -0.01587 -0.01847 -0.03457 -3.12974 D25 3.10899 0.00009 0.00657 0.00920 0.01639 3.12538 D26 0.05808 -0.00104 -0.02238 -0.02490 -0.04724 0.01084 D27 -0.02646 -0.00016 0.01230 -0.02372 -0.01169 -0.03815 D28 -3.13097 -0.00016 -0.01441 -0.02966 -0.04467 3.10755 D29 3.02101 0.00068 0.04268 0.01182 0.05458 3.07558 D30 -0.08349 0.00068 0.01597 0.00588 0.02159 -0.06190 D31 0.09517 0.00086 -0.03122 0.03912 0.00741 0.10258 D32 -3.06819 0.00053 -0.01123 0.01338 0.00163 -3.06657 D33 -3.08313 0.00121 -0.00475 0.04537 0.04014 -3.04298 D34 0.03669 0.00088 0.01524 0.01962 0.03437 0.07106 D35 -0.76078 -0.01036 -0.15359 0.09034 -0.06323 -0.82401 D36 2.23386 0.01038 0.02473 0.09766 0.12246 2.35632 D37 2.41697 -0.01050 -0.17962 0.08427 -0.09541 2.32156 D38 -0.87157 0.01024 -0.00131 0.09160 0.09028 -0.78130 Item Value Threshold Converged? Maximum Force 0.031010 0.000450 NO RMS Force 0.007224 0.000300 NO Maximum Displacement 0.223321 0.001800 NO RMS Displacement 0.076429 0.001200 NO Predicted change in Energy=-3.247843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176403 0.026072 0.078492 2 6 0 -0.031306 -0.036770 1.541239 3 6 0 1.016299 0.002266 2.413907 4 6 0 2.349345 0.108386 1.917065 5 6 0 2.589471 0.155123 0.501951 6 6 0 1.563531 0.055302 -0.385821 7 1 0 1.761960 0.021773 -1.453602 8 7 0 3.965637 0.308750 -0.041837 9 8 0 4.636956 1.187803 0.478645 10 8 0 4.251562 -0.429615 -0.970877 11 17 0 3.615913 0.136301 3.021236 12 1 0 0.864280 -0.046465 3.485978 13 1 0 -1.053539 -0.123678 1.896502 14 7 0 -0.613429 -1.228218 -0.583114 15 8 0 0.042934 -1.961861 -1.288272 16 8 0 -1.788491 -1.269223 -0.305451 17 1 0 -0.386569 0.864850 -0.356090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478757 0.000000 3 C 2.481966 1.364020 0.000000 4 C 2.847596 2.414501 1.426578 0.000000 5 C 2.453338 2.825848 2.480688 1.436104 0.000000 6 C 1.463067 2.503107 2.853201 2.433846 1.360388 7 H 2.204841 3.491175 3.938784 3.422561 2.127615 8 N 3.801668 4.312895 3.850092 2.547517 1.487662 9 O 4.626692 4.941797 4.273160 2.909873 2.293287 10 O 4.232700 4.980765 4.702150 3.499727 2.296451 11 Cl 4.527926 3.939866 2.672977 1.680525 2.720429 12 H 3.476980 2.141069 1.083891 2.165845 3.452729 13 H 2.200078 1.085691 2.137242 3.410850 3.910758 14 N 1.623207 2.504255 3.626602 4.100663 3.653706 15 O 2.416141 3.423101 4.302484 4.458659 3.764488 16 O 2.384535 2.831414 4.108338 4.894800 4.674100 17 H 1.099703 2.130490 3.222573 3.636578 3.177540 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 N 2.439810 2.632798 0.000000 9 O 3.387595 3.654971 1.222418 0.000000 10 O 2.793376 2.575829 1.220677 2.205829 0.000000 11 Cl 3.978300 4.845042 3.087793 2.934783 4.081823 12 H 3.935751 5.020950 4.710634 4.980015 5.611065 13 H 3.477080 4.378515 5.397803 6.009329 6.038176 14 N 2.534858 2.821826 4.860360 5.876312 4.945328 15 O 2.682457 2.630054 4.700730 5.843579 4.490108 16 O 3.605118 3.948496 5.972393 6.923738 6.134328 17 H 2.111668 2.555678 4.398829 5.102635 4.854469 11 12 13 14 15 11 Cl 0.000000 12 H 2.796582 0.000000 13 H 4.810031 2.492072 0.000000 14 N 5.721939 4.487502 2.749946 0.000000 15 O 5.978320 5.209300 3.837181 1.210906 0.000000 16 O 6.499994 4.786153 2.588633 1.208118 2.190845 17 H 5.287435 4.142053 2.548766 2.117532 3.007280 16 17 16 O 0.000000 17 H 2.553863 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.631957 -0.107660 0.709066 2 6 0 -1.317645 -1.526853 0.437365 3 6 0 -0.062619 -1.925109 0.081200 4 6 0 0.981663 -0.959990 -0.033447 5 6 0 0.708664 0.429272 0.207006 6 6 0 -0.549268 0.854506 0.502706 7 1 0 -0.759006 1.914790 0.614343 8 7 0 1.788071 1.450556 0.136312 9 8 0 2.816242 1.164836 0.732578 10 8 0 1.509418 2.471887 -0.471378 11 17 0 2.511005 -1.485095 -0.491207 12 1 0 0.167192 -2.964968 -0.120542 13 1 0 -2.129083 -2.242879 0.524542 14 7 0 -2.920281 0.290754 -0.194422 15 8 0 -2.787630 1.249756 -0.921755 16 8 0 -3.882870 -0.416822 -0.014687 17 1 0 -2.055013 0.008248 1.717499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100991 0.4825830 0.3705495 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 880.8445146261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.39D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999892 -0.007413 -0.001611 -0.012574 Ang= -1.68 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002740 0.000358 -0.001762 Ang= 0.38 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08040893 A.U. after 15 cycles NFock= 15 Conv=0.89D-08 -V/T= 2.0065 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 -0.002187952 -0.004147736 0.004860095 2 6 -0.000301608 0.000845686 0.000047860 3 6 0.000986923 0.000554524 -0.002836529 4 6 -0.001256308 0.002454217 -0.000747506 5 6 -0.002386549 -0.000604816 -0.001339718 6 6 0.008148973 0.001912705 0.001007813 7 1 0.001283963 -0.000534443 0.000357133 8 7 -0.001958614 -0.000392194 0.000238889 9 8 0.001393018 -0.001783342 -0.002192923 10 8 0.001712248 0.002196935 0.000282527 11 17 -0.000254006 -0.000970445 0.001182673 12 1 -0.000372436 -0.000378079 0.000573718 13 1 -0.000544735 -0.000166232 0.000300952 14 7 -0.003749839 -0.003447989 -0.004860048 15 8 -0.000004086 0.003034785 0.001918364 16 8 0.000638608 0.000351814 0.001762823 17 1 -0.001147602 0.001074609 -0.000556123 ------------------------------------------------------------------- Cartesian Forces: Max 0.008148973 RMS 0.002164922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317235 RMS 0.001455822 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -2.58D-03 DEPred=-3.25D-03 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 3.0000D-01 1.2257D+00 Trust test= 7.95D-01 RLast= 4.09D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00275 0.00387 0.00452 0.01224 Eigenvalues --- 0.01360 0.01551 0.02643 0.02803 0.02829 Eigenvalues --- 0.03995 0.05440 0.07099 0.07373 0.09924 Eigenvalues --- 0.15778 0.15972 0.16077 0.17276 0.19386 Eigenvalues --- 0.21888 0.22823 0.23876 0.24109 0.24911 Eigenvalues --- 0.24991 0.25401 0.26568 0.28469 0.30324 Eigenvalues --- 0.30929 0.31334 0.32313 0.33204 0.33287 Eigenvalues --- 0.34618 0.35150 0.44953 0.52517 0.53725 Eigenvalues --- 0.57523 0.93700 0.94436 0.94771 0.97059 RFO step: Lambda=-1.53042758D-03 EMin= 2.03727501D-03 Quartic linear search produced a step of -0.08987. Iteration 1 RMS(Cart)= 0.06655375 RMS(Int)= 0.00392955 Iteration 2 RMS(Cart)= 0.00412020 RMS(Int)= 0.00012936 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00012891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79445 -0.00164 0.00018 -0.00706 -0.00685 2.78759 R2 2.76480 0.00732 0.00610 0.01340 0.01956 2.78435 R3 3.06742 0.00204 -0.00090 0.01830 0.01740 3.08482 R4 2.07814 0.00163 0.00035 0.00454 0.00489 2.08303 R5 2.57762 -0.00122 -0.00086 -0.00083 -0.00172 2.57591 R6 2.05166 0.00062 0.00041 0.00142 0.00183 2.05349 R7 2.69584 -0.00052 0.00074 -0.00527 -0.00460 2.69124 R8 2.04826 0.00064 0.00050 0.00159 0.00209 2.05035 R9 2.71384 0.00036 -0.00022 0.00174 0.00149 2.71533 R10 3.17573 0.00057 0.00068 0.00206 0.00275 3.17848 R11 2.57076 -0.00347 -0.00214 -0.00508 -0.00718 2.56358 R12 2.81127 0.00167 0.00082 0.00351 0.00433 2.81560 R13 2.05334 -0.00010 0.00000 -0.00001 -0.00000 2.05333 R14 2.31004 -0.00145 0.00011 -0.00074 -0.00063 2.30941 R15 2.30674 -0.00114 0.00023 -0.00030 -0.00008 2.30667 R16 2.28828 -0.00296 0.00044 -0.00555 -0.00511 2.28317 R17 2.28301 -0.00023 0.00026 -0.00054 -0.00028 2.28273 A1 2.03526 -0.00091 -0.00110 -0.00203 -0.00329 2.03196 A2 1.87758 0.00021 -0.00114 0.01457 0.01319 1.89077 A3 1.92987 -0.00021 -0.00076 -0.01140 -0.01219 1.91769 A4 1.92561 0.00174 0.00106 0.01848 0.01945 1.94506 A5 1.92272 0.00032 0.00115 -0.00642 -0.00535 1.91738 A6 1.75098 -0.00114 0.00105 -0.01395 -0.01274 1.73824 A7 2.12205 -0.00093 -0.00028 -0.00306 -0.00322 2.11883 A8 2.04804 0.00057 -0.00009 0.00390 0.00374 2.05178 A9 2.11306 0.00036 0.00036 -0.00077 -0.00048 2.11258 A10 2.09092 0.00182 0.00090 0.00688 0.00780 2.09871 A11 2.12210 -0.00123 -0.00035 -0.00641 -0.00680 2.11529 A12 2.07017 -0.00059 -0.00054 -0.00048 -0.00106 2.06912 A13 2.09653 0.00040 0.00061 -0.00234 -0.00183 2.09470 A14 2.06765 -0.00198 -0.00035 -0.00671 -0.00723 2.06043 A15 2.11867 0.00156 -0.00035 0.00832 0.00778 2.12646 A16 2.11129 -0.00100 -0.00051 -0.00123 -0.00163 2.10966 A17 2.11557 0.00250 -0.00023 0.00839 0.00803 2.12360 A18 2.05631 -0.00150 0.00074 -0.00722 -0.00661 2.04970 A19 2.10525 0.00067 0.00069 0.00031 0.00101 2.10626 A20 2.07646 0.00101 0.00024 0.00679 0.00667 2.08313 A21 2.10115 -0.00167 -0.00090 -0.00619 -0.00745 2.09370 A22 2.01157 0.00242 0.00115 0.00593 0.00709 2.01865 A23 2.01797 0.00160 0.00154 0.00368 0.00524 2.02320 A24 2.25286 -0.00403 -0.00294 -0.00992 -0.01286 2.24000 A25 2.02837 -0.00208 -0.00091 -0.00645 -0.00701 2.02136 A26 1.98868 -0.00046 0.00041 -0.00539 -0.00463 1.98405 A27 2.26593 0.00256 -0.00045 0.01114 0.01106 2.27699 D1 0.05876 -0.00057 -0.00320 0.01581 0.01260 0.07135 D2 -3.07439 -0.00053 -0.00218 0.00629 0.00409 -3.07031 D3 2.23160 0.00126 -0.00350 0.05102 0.04747 2.27907 D4 -0.90155 0.00130 -0.00249 0.04150 0.03896 -0.86259 D5 -2.15538 -0.00006 -0.00320 0.03687 0.03356 -2.12182 D6 0.99466 -0.00002 -0.00218 0.02735 0.02505 1.01970 D7 -0.11106 0.00057 0.00453 -0.01857 -0.01406 -0.12513 D8 3.05769 0.00016 0.00172 -0.05670 -0.05511 3.00258 D9 -2.25925 -0.00047 0.00604 -0.05229 -0.04626 -2.30551 D10 0.90951 -0.00088 0.00323 -0.09042 -0.08731 0.82220 D11 2.10660 -0.00019 0.00357 -0.04202 -0.03840 2.06820 D12 -1.00783 -0.00060 0.00076 -0.08015 -0.07945 -1.08727 D13 -2.18519 -0.00043 0.01488 -0.18926 -0.17458 -2.35976 D14 0.97635 -0.00121 0.00031 -0.15651 -0.15638 0.81997 D15 0.05239 -0.00023 0.01339 -0.16850 -0.15490 -0.10250 D16 -3.06926 -0.00101 -0.00118 -0.13575 -0.13670 3.07722 D17 2.08006 0.00023 0.01567 -0.17568 -0.16005 1.92002 D18 -1.04159 -0.00055 0.00111 -0.14293 -0.14185 -1.18344 D19 0.00186 0.00020 0.00151 -0.00528 -0.00387 -0.00201 D20 -3.13869 0.00041 0.00111 0.00616 0.00718 -3.13151 D21 3.13469 0.00015 0.00044 0.00461 0.00496 3.13965 D22 -0.00585 0.00036 0.00005 0.01605 0.01601 0.01016 D23 -0.01520 -0.00009 -0.00109 -0.00363 -0.00471 -0.01991 D24 -3.12974 0.00070 0.00126 0.02671 0.02784 -3.10190 D25 3.12538 -0.00030 -0.00071 -0.01474 -0.01548 3.10990 D26 0.01084 0.00050 0.00164 0.01561 0.01708 0.02791 D27 -0.03815 0.00015 0.00248 0.00074 0.00321 -0.03494 D28 3.10755 0.00030 0.00234 0.01960 0.02199 3.12953 D29 3.07558 -0.00073 0.00007 -0.03075 -0.03086 3.04473 D30 -0.06190 -0.00058 -0.00008 -0.01189 -0.01208 -0.07398 D31 0.10258 -0.00049 -0.00430 0.01062 0.00632 0.10889 D32 -3.06657 -0.00004 -0.00145 0.04950 0.04783 -3.01873 D33 -3.04298 -0.00063 -0.00416 -0.00758 -0.01166 -3.05464 D34 0.07106 -0.00017 -0.00131 0.03129 0.02986 0.10092 D35 -0.82401 0.00019 -0.01221 0.12632 0.11410 -0.70991 D36 2.35632 0.00063 -0.00812 0.13411 0.12597 2.48229 D37 2.32156 0.00033 -0.01235 0.14459 0.13225 2.45381 D38 -0.78130 0.00078 -0.00827 0.15238 0.14412 -0.63717 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.282370 0.001800 NO RMS Displacement 0.066477 0.001200 NO Predicted change in Energy=-9.826423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182129 0.001462 0.078684 2 6 0 -0.031135 -0.042751 1.537646 3 6 0 1.013240 0.030261 2.410584 4 6 0 2.346827 0.149645 1.925326 5 6 0 2.597994 0.168898 0.510686 6 6 0 1.582420 0.034064 -0.378566 7 1 0 1.798977 -0.064235 -1.438798 8 7 0 3.976554 0.307551 -0.037315 9 8 0 4.698383 1.105830 0.541655 10 8 0 4.221616 -0.347948 -1.037423 11 17 0 3.598048 0.176725 3.049055 12 1 0 0.853419 -0.011892 3.482917 13 1 0 -1.053585 -0.135835 1.893681 14 7 0 -0.637917 -1.237314 -0.597880 15 8 0 -0.040264 -1.867607 -1.437696 16 8 0 -1.772305 -1.344659 -0.196845 17 1 0 -0.373444 0.848603 -0.355759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475129 0.000000 3 C 2.475749 1.363110 0.000000 4 C 2.849204 2.417026 1.424143 0.000000 5 C 2.459892 2.830506 2.477959 1.436893 0.000000 6 C 1.473417 2.506257 2.846636 2.430142 1.356591 7 H 2.218392 3.494136 3.929892 3.415144 2.119732 8 N 3.808518 4.320276 3.853612 2.555954 1.489952 9 O 4.672315 4.967854 4.269663 2.891133 2.300095 10 O 4.205382 4.980965 4.724984 3.541231 2.302155 11 Cl 4.530158 3.937448 2.666521 1.681980 2.728276 12 H 3.469814 2.137163 1.084996 2.163897 3.451142 13 H 2.200012 1.086660 2.136947 3.412521 3.916576 14 N 1.632415 2.521039 3.658404 4.147158 3.698306 15 O 2.417082 3.490393 4.418261 4.591015 3.860563 16 O 2.389094 2.781204 4.055656 4.868655 4.678779 17 H 1.102293 2.120536 3.200817 3.618254 3.168938 6 7 8 9 10 6 C 0.000000 7 H 1.086578 0.000000 8 N 2.433747 2.616146 0.000000 9 O 3.421215 3.701054 1.222086 0.000000 10 O 2.746886 2.471998 1.220636 2.198696 0.000000 11 Cl 3.978906 4.841027 3.112244 2.891544 4.166944 12 H 3.929962 5.011995 4.716783 4.968307 5.647226 13 H 3.484321 4.387214 5.406259 6.037785 6.038552 14 N 2.567956 2.832262 4.898385 5.938431 4.959761 15 O 2.714998 2.575841 4.777782 5.934133 4.542378 16 O 3.631540 3.991990 5.983697 6.958454 6.134093 17 H 2.118820 2.593387 4.395068 5.157029 4.796976 11 12 13 14 15 11 Cl 0.000000 12 H 2.785103 0.000000 13 H 4.803153 2.485497 0.000000 14 N 5.765678 4.514271 2.755706 0.000000 15 O 6.127605 5.334302 3.888949 1.208201 0.000000 16 O 6.456870 4.712891 2.519546 1.207969 2.193890 17 H 5.274176 4.120810 2.547880 2.116511 2.942685 16 17 16 O 0.000000 17 H 2.606236 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.628473 -0.112758 0.682672 2 6 0 -1.304163 -1.529737 0.431680 3 6 0 -0.040488 -1.921777 0.103809 4 6 0 1.003333 -0.959257 -0.006530 5 6 0 0.721629 0.433947 0.203922 6 6 0 -0.539841 0.856841 0.468859 7 1 0 -0.757725 1.920467 0.512196 8 7 0 1.788235 1.470275 0.112652 9 8 0 2.864569 1.166751 0.605471 10 8 0 1.459616 2.531000 -0.394128 11 17 0 2.528294 -1.495843 -0.470884 12 1 0 0.192415 -2.963759 -0.089188 13 1 0 -2.110666 -2.252922 0.517625 14 7 0 -2.952010 0.273651 -0.191238 15 8 0 -2.902336 1.325064 -0.784375 16 8 0 -3.845790 -0.533923 -0.100842 17 1 0 -2.039065 0.003371 1.699027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033062 0.4806498 0.3638744 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 879.0317984375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.48D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 -0.002525 -0.002342 -0.004166 Ang= -0.62 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08145065 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0065 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 0.001705919 -0.002934695 0.002405778 2 6 -0.000869911 0.001300382 0.000116478 3 6 -0.000344391 0.000727186 0.000135718 4 6 0.000861462 0.000143882 -0.000687695 5 6 0.000469523 -0.000310761 0.001499604 6 6 -0.001742911 -0.002001185 -0.000092949 7 1 0.000315954 0.001036126 0.000003246 8 7 0.000291802 0.001745315 -0.001057510 9 8 0.000447128 -0.001201462 -0.001255337 10 8 0.000267809 0.000295415 0.000666772 11 17 -0.000728172 -0.000299812 0.000812115 12 1 0.000043571 0.000146423 -0.000066430 13 1 0.000332840 -0.000463654 -0.000059922 14 7 -0.001058874 0.001529413 -0.002859598 15 8 -0.000501216 0.000848782 0.001105830 16 8 0.000993619 -0.000935704 0.000337488 17 1 -0.000484153 0.000374350 -0.001003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934695 RMS 0.001078883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749145 RMS 0.000786554 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.04D-03 DEPred=-9.83D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 5.0454D-01 1.4889D+00 Trust test= 1.06D+00 RLast= 4.96D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00331 0.00393 0.00558 0.01240 Eigenvalues --- 0.01327 0.01547 0.02651 0.02749 0.02837 Eigenvalues --- 0.03678 0.05410 0.07063 0.07322 0.09960 Eigenvalues --- 0.15669 0.15955 0.16007 0.17901 0.19190 Eigenvalues --- 0.21866 0.22346 0.23318 0.24101 0.24933 Eigenvalues --- 0.24978 0.25144 0.26513 0.29999 0.30456 Eigenvalues --- 0.30906 0.31917 0.32117 0.33194 0.33390 Eigenvalues --- 0.34507 0.34705 0.44416 0.52560 0.54130 Eigenvalues --- 0.57720 0.93443 0.94307 0.94721 0.96828 RFO step: Lambda=-1.04824104D-03 EMin= 1.40887864D-03 Quartic linear search produced a step of 0.38006. Iteration 1 RMS(Cart)= 0.07291439 RMS(Int)= 0.00579316 Iteration 2 RMS(Cart)= 0.00671594 RMS(Int)= 0.00075391 Iteration 3 RMS(Cart)= 0.00005721 RMS(Int)= 0.00075238 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78759 -0.00021 -0.00261 -0.00556 -0.00812 2.77947 R2 2.78435 -0.00057 0.00743 -0.00621 0.00172 2.78608 R3 3.08482 -0.00022 0.00661 0.01118 0.01780 3.10261 R4 2.08303 0.00093 0.00186 0.00498 0.00684 2.08987 R5 2.57591 0.00019 -0.00065 0.00115 0.00007 2.57597 R6 2.05349 -0.00029 0.00070 -0.00108 -0.00038 2.05311 R7 2.69124 0.00074 -0.00175 0.00141 -0.00083 2.69041 R8 2.05035 -0.00008 0.00079 -0.00032 0.00047 2.05082 R9 2.71533 0.00053 0.00057 0.00515 0.00565 2.72099 R10 3.17848 -0.00000 0.00104 -0.00252 -0.00148 3.17701 R11 2.56358 0.00094 -0.00273 -0.00896 -0.01127 2.55231 R12 2.81560 0.00161 0.00164 0.00531 0.00695 2.82255 R13 2.05333 -0.00003 -0.00000 -0.00016 -0.00016 2.05317 R14 2.30941 -0.00112 -0.00024 -0.00259 -0.00283 2.30658 R15 2.30667 -0.00065 -0.00003 -0.00208 -0.00211 2.30456 R16 2.28317 -0.00146 -0.00194 -0.00486 -0.00680 2.27636 R17 2.28273 -0.00074 -0.00011 -0.00139 -0.00150 2.28123 A1 2.03196 -0.00016 -0.00125 0.00176 0.00061 2.03258 A2 1.89077 0.00184 0.00501 0.02472 0.02909 1.91986 A3 1.91769 -0.00024 -0.00463 -0.00831 -0.01302 1.90467 A4 1.94506 -0.00084 0.00739 0.00850 0.01507 1.96013 A5 1.91738 0.00017 -0.00203 -0.00591 -0.00812 1.90926 A6 1.73824 -0.00086 -0.00484 -0.02459 -0.02896 1.70928 A7 2.11883 -0.00025 -0.00122 -0.00653 -0.00758 2.11125 A8 2.05178 0.00017 0.00142 0.00430 0.00558 2.05736 A9 2.11258 0.00008 -0.00018 0.00223 0.00191 2.11449 A10 2.09871 0.00064 0.00296 0.00425 0.00685 2.10556 A11 2.11529 -0.00028 -0.00258 -0.00084 -0.00328 2.11201 A12 2.06912 -0.00037 -0.00040 -0.00349 -0.00375 2.06536 A13 2.09470 -0.00038 -0.00070 -0.00355 -0.00437 2.09033 A14 2.06043 -0.00156 -0.00275 -0.01016 -0.01308 2.04735 A15 2.12646 0.00195 0.00296 0.01300 0.01576 2.14222 A16 2.10966 -0.00084 -0.00062 -0.00421 -0.00389 2.10577 A17 2.12360 0.00275 0.00305 0.01453 0.01704 2.14065 A18 2.04970 -0.00191 -0.00251 -0.01045 -0.01349 2.03622 A19 2.10626 0.00102 0.00038 0.00386 0.00238 2.10864 A20 2.08313 -0.00012 0.00254 0.00312 0.00136 2.08449 A21 2.09370 -0.00089 -0.00283 -0.00495 -0.01194 2.08176 A22 2.01865 0.00187 0.00269 0.00947 0.01205 2.03070 A23 2.02320 -0.00052 0.00199 -0.00307 -0.00119 2.02201 A24 2.24000 -0.00132 -0.00489 -0.00490 -0.00989 2.23011 A25 2.02136 -0.00066 -0.00266 -0.00494 -0.00764 2.01372 A26 1.98405 0.00080 -0.00176 0.00025 -0.00155 1.98250 A27 2.27699 -0.00011 0.00420 0.00460 0.00876 2.28574 D1 0.07135 -0.00009 0.00479 0.03882 0.04371 0.11507 D2 -3.07031 0.00001 0.00155 0.02827 0.02982 -3.04049 D3 2.27907 0.00024 0.01804 0.07312 0.09134 2.37041 D4 -0.86259 0.00033 0.01481 0.06257 0.07745 -0.78514 D5 -2.12182 0.00002 0.01276 0.05276 0.06545 -2.05638 D6 1.01970 0.00011 0.00952 0.04221 0.05155 1.07125 D7 -0.12513 0.00024 -0.00535 -0.04751 -0.05297 -0.17810 D8 3.00258 0.00082 -0.02095 0.12069 0.09989 3.10247 D9 -2.30551 -0.00145 -0.01758 -0.09079 -0.10845 -2.41397 D10 0.82220 -0.00087 -0.03318 0.07740 0.04440 0.86660 D11 2.06820 -0.00008 -0.01459 -0.06266 -0.07720 1.99100 D12 -1.08727 0.00051 -0.03020 0.10554 0.07565 -1.01162 D13 -2.35976 -0.00015 -0.06635 -0.15463 -0.22169 -2.58145 D14 0.81997 -0.00099 -0.05944 -0.15246 -0.21260 0.60736 D15 -0.10250 0.00045 -0.05887 -0.12667 -0.18491 -0.28741 D16 3.07722 -0.00040 -0.05196 -0.12450 -0.17582 2.90140 D17 1.92002 -0.00012 -0.06083 -0.14293 -0.20369 1.71633 D18 -1.18344 -0.00097 -0.05391 -0.14076 -0.19460 -1.37804 D19 -0.00201 -0.00023 -0.00147 -0.01667 -0.01828 -0.02030 D20 -3.13151 -0.00000 0.00273 -0.00861 -0.00602 -3.13753 D21 3.13965 -0.00033 0.00188 -0.00575 -0.00393 3.13572 D22 0.01016 -0.00010 0.00608 0.00230 0.00833 0.01849 D23 -0.01991 0.00034 -0.00179 0.00037 -0.00142 -0.02134 D24 -3.10190 0.00025 0.01058 0.01319 0.02361 -3.07828 D25 3.10990 0.00012 -0.00588 -0.00746 -0.01336 3.09654 D26 0.02791 0.00003 0.00649 0.00537 0.01167 0.03959 D27 -0.03494 -0.00007 0.00122 -0.00868 -0.00732 -0.04226 D28 3.12953 -0.00023 0.00836 -0.00213 0.00658 3.13611 D29 3.04473 -0.00011 -0.01173 -0.02284 -0.03483 3.00990 D30 -0.07398 -0.00027 -0.00459 -0.01629 -0.02093 -0.09491 D31 0.10889 -0.00019 0.00240 0.03311 0.03527 0.14416 D32 -3.01873 -0.00078 0.01818 -0.13617 -0.11746 -3.13619 D33 -3.05464 0.00002 -0.00443 0.02714 0.02256 -3.03208 D34 0.10092 -0.00057 0.01135 -0.14213 -0.13017 -0.02925 D35 -0.70991 0.00038 0.04337 0.04974 0.09305 -0.61686 D36 2.48229 -0.00020 0.04788 0.02120 0.06902 2.55131 D37 2.45381 0.00021 0.05026 0.05601 0.10633 2.56014 D38 -0.63717 -0.00036 0.05478 0.02747 0.08230 -0.55487 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.335112 0.001800 NO RMS Displacement 0.074482 0.001200 NO Predicted change in Energy=-7.730868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200433 -0.047694 0.088019 2 6 0 -0.027129 -0.065552 1.541034 3 6 0 1.010933 0.062856 2.415163 4 6 0 2.346989 0.193084 1.940901 5 6 0 2.609248 0.162853 0.525425 6 6 0 1.606066 -0.036611 -0.356637 7 1 0 1.830013 -0.060320 -1.419533 8 7 0 3.983809 0.300396 -0.042551 9 8 0 4.741470 1.052961 0.548576 10 8 0 4.204255 -0.333252 -1.060942 11 17 0 3.571429 0.252107 3.091420 12 1 0 0.844286 0.046024 3.487407 13 1 0 -1.049270 -0.170893 1.893905 14 7 0 -0.671469 -1.238309 -0.631591 15 8 0 -0.171496 -1.721980 -1.615029 16 8 0 -1.738084 -1.442090 -0.104257 17 1 0 -0.330525 0.817215 -0.351360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470835 0.000000 3 C 2.466725 1.363145 0.000000 4 C 2.845848 2.421409 1.423703 0.000000 5 C 2.457243 2.834451 2.477038 1.439884 0.000000 6 C 1.474329 2.503860 2.836715 2.424955 1.350627 7 H 2.220001 3.494847 3.923132 3.409398 2.107102 8 N 3.801598 4.327733 3.864553 2.573864 1.493631 9 O 4.695165 4.997557 4.287349 2.900258 2.310671 10 O 4.175194 4.974590 4.736825 3.568967 2.303634 11 Cl 4.524811 3.931185 2.655047 1.681199 2.741913 12 H 3.461094 2.135458 1.085247 2.161348 3.449939 13 H 2.199582 1.086457 2.137940 3.416031 3.920316 14 N 1.641833 2.551633 3.715672 4.216360 3.750340 15 O 2.417010 3.567258 4.563577 4.759714 3.983300 16 O 2.395654 2.743940 4.021124 4.852246 4.676712 17 H 1.105911 2.110090 3.165789 3.579537 3.136751 6 7 8 9 10 6 C 0.000000 7 H 1.086491 0.000000 8 N 2.421958 2.581673 0.000000 9 O 3.440543 3.686385 1.220588 0.000000 10 O 2.708251 2.416631 1.219519 2.191058 0.000000 11 Cl 3.979334 4.845497 3.161355 2.911429 4.240899 12 H 3.919670 5.006099 4.730953 4.983843 5.667514 13 H 3.483358 4.391056 5.413304 6.069630 6.029677 14 N 2.589758 2.875052 4.938238 5.995217 4.977565 15 O 2.753860 2.608710 4.881521 6.043072 4.624151 16 O 3.636263 4.046054 5.981649 6.973958 6.120144 17 H 2.116467 2.564954 4.356138 5.156607 4.731946 11 12 13 14 15 11 Cl 0.000000 12 H 2.763437 0.000000 13 H 4.792059 2.484322 0.000000 14 N 5.838179 4.573092 2.767714 0.000000 15 O 6.329073 5.494771 3.935604 1.204600 0.000000 16 O 6.424452 4.667244 2.466386 1.207176 2.194304 17 H 5.234245 4.087915 2.556202 2.102368 2.840715 16 17 16 O 0.000000 17 H 2.673339 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.613220 -0.132693 0.628494 2 6 0 -1.274493 -1.546329 0.404325 3 6 0 0.004538 -1.925103 0.123660 4 6 0 1.041439 -0.955439 0.016348 5 6 0 0.733426 0.441605 0.179632 6 6 0 -0.538411 0.846816 0.385613 7 1 0 -0.746198 1.907008 0.500855 8 7 0 1.771253 1.511777 0.087011 9 8 0 2.877852 1.232216 0.519585 10 8 0 1.400583 2.572403 -0.387227 11 17 0 2.568115 -1.504447 -0.424426 12 1 0 0.254570 -2.967510 -0.045556 13 1 0 -2.073152 -2.278710 0.482761 14 7 0 -2.995326 0.247351 -0.172109 15 8 0 -3.063281 1.380280 -0.575737 16 8 0 -3.796283 -0.655103 -0.208456 17 1 0 -1.995289 -0.010599 1.659103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1912496 0.4772581 0.3560091 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.4157878010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.61D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999967 -0.000185 -0.002029 -0.007817 Ang= -0.93 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08133541 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0065 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 0.000293183 -0.003591313 -0.000020400 2 6 -0.000342507 0.001215901 0.000029320 3 6 -0.001268819 0.000710597 0.001070800 4 6 0.001068322 -0.003751677 -0.001839031 5 6 0.005537991 -0.001461833 0.006864367 6 6 -0.009961325 0.008659226 -0.006524171 7 1 -0.000355338 -0.004803123 0.000007195 8 7 0.002368802 0.000161895 0.002537821 9 8 -0.000507197 0.001050415 0.000830343 10 8 -0.000931789 -0.000653292 -0.001790816 11 17 0.001188858 0.001263655 -0.000609353 12 1 0.000029232 0.000483913 -0.000212893 13 1 0.000467305 -0.000922093 0.000014568 14 7 0.001177680 0.003818914 0.002662727 15 8 0.000412110 -0.000658982 -0.001181321 16 8 -0.000409195 -0.001611584 -0.001107449 17 1 0.001232688 0.000089381 -0.000731707 ------------------------------------------------------------------- Cartesian Forces: Max 0.009961325 RMS 0.002838161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008687647 RMS 0.001496272 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.15D-04 DEPred=-7.73D-04 R=-1.49D-01 Trust test=-1.49D-01 RLast= 6.10D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00395 0.00444 0.01196 0.01293 Eigenvalues --- 0.01360 0.01600 0.02616 0.02831 0.03054 Eigenvalues --- 0.03342 0.05468 0.07163 0.07226 0.10137 Eigenvalues --- 0.15470 0.15882 0.15980 0.17067 0.19759 Eigenvalues --- 0.21819 0.22224 0.23658 0.24009 0.24940 Eigenvalues --- 0.25010 0.25671 0.26646 0.29910 0.30361 Eigenvalues --- 0.31050 0.31834 0.32269 0.33197 0.33606 Eigenvalues --- 0.34080 0.34667 0.45977 0.52493 0.55036 Eigenvalues --- 0.58227 0.93413 0.94290 0.94707 0.97047 RFO step: Lambda=-8.37843692D-04 EMin= 1.29915706D-03 Quartic linear search produced a step of -0.54040. Iteration 1 RMS(Cart)= 0.03254919 RMS(Int)= 0.00138505 Iteration 2 RMS(Cart)= 0.00126088 RMS(Int)= 0.00034517 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00034517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77947 0.00093 0.00439 -0.00284 0.00153 2.78100 R2 2.78608 -0.00301 -0.00093 -0.00508 -0.00586 2.78021 R3 3.10261 -0.00191 -0.00962 -0.00024 -0.00985 3.09276 R4 2.08987 -0.00023 -0.00369 0.00646 0.00276 2.09263 R5 2.57597 0.00104 -0.00004 0.00014 -0.00007 2.57590 R6 2.05311 -0.00035 0.00021 -0.00102 -0.00081 2.05229 R7 2.69041 0.00149 0.00045 -0.00186 -0.00157 2.68884 R8 2.05082 -0.00022 -0.00026 0.00025 -0.00001 2.05081 R9 2.72099 -0.00266 -0.00305 -0.00232 -0.00536 2.71562 R10 3.17701 0.00049 0.00080 0.00285 0.00364 3.18065 R11 2.55231 0.00869 0.00609 0.01553 0.02179 2.57411 R12 2.82255 0.00031 -0.00376 0.00820 0.00444 2.82700 R13 2.05317 0.00002 0.00009 -0.00005 0.00004 2.05321 R14 2.30658 0.00074 0.00153 -0.00208 -0.00055 2.30603 R15 2.30456 0.00167 0.00114 -0.00078 0.00036 2.30492 R16 2.27636 0.00140 0.00368 -0.00408 -0.00040 2.27597 R17 2.28123 0.00015 0.00081 -0.00129 -0.00048 2.28076 A1 2.03258 0.00048 -0.00033 0.00178 0.00195 2.03452 A2 1.91986 0.00159 -0.01572 0.03698 0.02123 1.94110 A3 1.90467 0.00029 0.00704 -0.00859 -0.00166 1.90301 A4 1.96013 -0.00204 -0.00814 0.00295 -0.00516 1.95497 A5 1.90926 -0.00063 0.00439 -0.01766 -0.01340 1.89586 A6 1.70928 0.00030 0.01565 -0.02059 -0.00510 1.70419 A7 2.11125 0.00056 0.00409 -0.00398 0.00004 2.11129 A8 2.05736 -0.00016 -0.00302 0.00402 0.00104 2.05840 A9 2.11449 -0.00039 -0.00103 -0.00000 -0.00100 2.11349 A10 2.10556 -0.00010 -0.00370 0.00742 0.00349 2.10905 A11 2.11201 0.00010 0.00177 -0.00552 -0.00366 2.10836 A12 2.06536 -0.00001 0.00203 -0.00231 -0.00019 2.06517 A13 2.09033 0.00017 0.00236 -0.00130 0.00106 2.09140 A14 2.04735 0.00201 0.00707 -0.00956 -0.00247 2.04488 A15 2.14222 -0.00208 -0.00852 0.01101 0.00252 2.14474 A16 2.10577 -0.00019 0.00210 -0.00464 -0.00228 2.10349 A17 2.14065 -0.00223 -0.00921 0.01684 0.00737 2.14802 A18 2.03622 0.00243 0.00729 -0.01161 -0.00458 2.03164 A19 2.10864 -0.00077 -0.00129 0.00418 0.00174 2.11039 A20 2.08449 -0.00021 -0.00073 0.00698 0.00438 2.08887 A21 2.08176 0.00128 0.00645 -0.00254 0.00206 2.08382 A22 2.03070 -0.00093 -0.00651 0.01122 0.00468 2.03538 A23 2.02201 -0.00079 0.00064 -0.00513 -0.00452 2.01749 A24 2.23011 0.00168 0.00535 -0.00634 -0.00102 2.22909 A25 2.01372 -0.00120 0.00413 -0.01036 -0.00623 2.00749 A26 1.98250 0.00286 0.00084 0.00805 0.00888 1.99138 A27 2.28574 -0.00165 -0.00473 0.00160 -0.00314 2.28260 D1 0.11507 -0.00018 -0.02362 0.00528 -0.01835 0.09672 D2 -3.04049 0.00024 -0.01611 0.00903 -0.00706 -3.04755 D3 2.37041 -0.00116 -0.04936 0.04578 -0.00363 2.36678 D4 -0.78514 -0.00074 -0.04185 0.04952 0.00767 -0.77748 D5 -2.05638 0.00007 -0.03537 0.03503 -0.00039 -2.05676 D6 1.07125 0.00050 -0.02786 0.03877 0.01091 1.08216 D7 -0.17810 0.00112 0.02862 0.02344 0.05207 -0.12603 D8 3.10247 -0.00144 -0.05398 -0.04827 -0.10260 2.99987 D9 -2.41397 0.00034 0.05861 -0.03432 0.02445 -2.38951 D10 0.86660 -0.00222 -0.02400 -0.10603 -0.13022 0.73638 D11 1.99100 0.00134 0.04172 -0.00171 0.04013 2.03113 D12 -1.01162 -0.00122 -0.04088 -0.07342 -0.11454 -1.12616 D13 -2.58145 0.00022 0.11980 -0.19253 -0.07262 -2.65407 D14 0.60736 0.00001 0.11489 -0.17888 -0.06387 0.54349 D15 -0.28741 0.00053 0.09993 -0.15546 -0.05561 -0.34303 D16 2.90140 0.00032 0.09502 -0.14180 -0.04687 2.85453 D17 1.71633 -0.00073 0.11007 -0.18511 -0.07506 1.64126 D18 -1.37804 -0.00094 0.10516 -0.17145 -0.06632 -1.44436 D19 -0.02030 -0.00058 0.00988 -0.02689 -0.01695 -0.03725 D20 -3.13753 -0.00024 0.00325 -0.00647 -0.00323 -3.14076 D21 3.13572 -0.00102 0.00212 -0.03079 -0.02862 3.10710 D22 0.01849 -0.00068 -0.00450 -0.01037 -0.01490 0.00359 D23 -0.02134 0.00089 0.00077 0.02127 0.02196 0.00062 D24 -3.07828 -0.00032 -0.01276 0.01881 0.00602 -3.07226 D25 3.09654 0.00057 0.00722 0.00134 0.00851 3.10505 D26 0.03959 -0.00065 -0.00631 -0.00112 -0.00742 0.03217 D27 -0.04226 -0.00006 0.00395 0.00833 0.01211 -0.03015 D28 3.13611 -0.00064 -0.00356 -0.01141 -0.01529 3.12083 D29 3.00990 0.00143 0.01882 0.00985 0.02873 3.03863 D30 -0.09491 0.00085 0.01131 -0.00989 0.00134 -0.09357 D31 0.14416 -0.00088 -0.01906 -0.03023 -0.04913 0.09503 D32 -3.13619 0.00156 0.06347 0.04212 0.10528 -3.03091 D33 -3.03208 -0.00042 -0.01219 -0.01105 -0.02326 -3.05534 D34 -0.02925 0.00202 0.07034 0.06130 0.13115 0.10190 D35 -0.61686 -0.00027 -0.05029 0.04755 -0.00270 -0.61956 D36 2.55131 0.00107 -0.03730 0.05696 0.01970 2.57101 D37 2.56014 -0.00078 -0.05746 0.02843 -0.02908 2.53106 D38 -0.55487 0.00056 -0.04448 0.03784 -0.00668 -0.56155 Item Value Threshold Converged? Maximum Force 0.008688 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.148004 0.001800 NO RMS Displacement 0.032487 0.001200 NO Predicted change in Energy=-7.897106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194121 -0.046086 0.094525 2 6 0 -0.030054 -0.055394 1.548963 3 6 0 1.009832 0.079968 2.419809 4 6 0 2.347511 0.188990 1.947266 5 6 0 2.611521 0.157372 0.535033 6 6 0 1.594479 -0.011423 -0.355253 7 1 0 1.824137 -0.136442 -1.409829 8 7 0 3.985229 0.291811 -0.041870 9 8 0 4.750516 1.044881 0.538088 10 8 0 4.187063 -0.328922 -1.072231 11 17 0 3.568593 0.249119 3.104097 12 1 0 0.841483 0.071949 3.491883 13 1 0 -1.049207 -0.170828 1.905974 14 7 0 -0.658064 -1.232392 -0.643704 15 8 0 -0.176402 -1.643660 -1.668113 16 8 0 -1.698928 -1.504829 -0.096852 17 1 0 -0.340874 0.816683 -0.347835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471642 0.000000 3 C 2.467431 1.363106 0.000000 4 C 2.850439 2.423053 1.422873 0.000000 5 C 2.465617 2.837472 2.474627 1.437046 0.000000 6 C 1.471226 2.503414 2.837451 2.430805 1.362158 7 H 2.219955 3.492714 3.921231 3.413197 2.118677 8 N 3.808580 4.332874 3.867522 2.578634 1.495983 9 O 4.706134 5.008625 4.297051 2.914235 2.315810 10 O 4.169521 4.972882 4.738811 3.573451 2.302632 11 Cl 4.531196 3.932102 2.654076 1.683126 2.743081 12 H 3.460499 2.133244 1.085241 2.160477 3.447215 13 H 2.200630 1.086027 2.136952 3.415972 3.922770 14 N 1.636619 2.566615 3.726832 4.215084 3.743134 15 O 2.407576 3.590764 4.592292 4.774904 3.983728 16 O 2.397538 2.755850 4.022753 4.839536 4.662849 17 H 1.107372 2.110680 3.166545 3.590112 3.151315 6 7 8 9 10 6 C 0.000000 7 H 1.086510 0.000000 8 N 2.430194 2.593266 0.000000 9 O 3.445925 3.708584 1.220299 0.000000 10 O 2.708571 2.394669 1.219709 2.190420 0.000000 11 Cl 3.991505 4.854618 3.173723 2.935061 4.261263 12 H 3.921021 5.003581 4.734859 4.995201 5.673160 13 H 3.482475 4.387692 5.417903 6.081599 6.026046 14 N 2.578356 2.819464 4.923979 5.986262 4.947237 15 O 2.742958 2.518050 4.869280 6.030762 4.596025 16 O 3.625405 4.001048 5.961592 6.964158 6.081037 17 H 2.105091 2.592982 4.368555 5.172928 4.726455 11 12 13 14 15 11 Cl 0.000000 12 H 2.760234 0.000000 13 H 4.789146 2.479668 0.000000 14 N 5.839993 4.588358 2.789403 0.000000 15 O 6.354651 5.532175 3.962969 1.204389 0.000000 16 O 6.408524 4.671074 2.492591 1.206925 2.192309 17 H 5.246132 4.086078 2.560580 2.094483 2.797047 16 17 16 O 0.000000 17 H 2.701245 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.616687 -0.152860 0.626916 2 6 0 -1.260329 -1.565262 0.417488 3 6 0 0.024413 -1.931841 0.147088 4 6 0 1.049570 -0.953982 0.015134 5 6 0 0.732496 0.439221 0.168605 6 6 0 -0.549274 0.835014 0.405016 7 1 0 -0.786783 1.895200 0.414990 8 7 0 1.756735 1.525171 0.070573 9 8 0 2.867578 1.270012 0.506521 10 8 0 1.360949 2.582673 -0.390658 11 17 0 2.580948 -1.500106 -0.420231 12 1 0 0.284023 -2.974150 -0.007649 13 1 0 -2.051873 -2.305528 0.487618 14 7 0 -2.989368 0.236778 -0.174616 15 8 0 -3.076765 1.392116 -0.503413 16 8 0 -3.772745 -0.675010 -0.282459 17 1 0 -2.006314 -0.027437 1.655863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1814825 0.4789807 0.3557065 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 875.8742783771 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.52D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999937 -0.000526 -0.001888 -0.011090 Ang= -1.29 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000470 0.000056 -0.003258 Ang= -0.38 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08202095 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0065 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 0.000043814 0.000862005 -0.000631095 2 6 -0.000281710 -0.000415070 -0.000463436 3 6 -0.003095711 -0.000649704 0.001297988 4 6 0.002150828 -0.000378075 -0.002153653 5 6 -0.001738727 0.001344477 -0.000154412 6 6 0.000507993 -0.002909252 0.002247855 7 1 -0.000603362 0.000906538 -0.000279490 8 7 0.000936354 0.000845990 0.000499680 9 8 -0.001121344 -0.000129882 0.002063548 10 8 -0.000199631 -0.001445428 -0.001205186 11 17 0.001220343 0.000530566 -0.001622731 12 1 0.000164113 0.000423334 -0.000168573 13 1 0.000105845 0.000060101 0.000056074 14 7 0.000678596 0.003331691 0.002518853 15 8 0.000798262 -0.001452921 -0.002220764 16 8 -0.000057157 -0.000986409 0.000033026 17 1 0.000491494 0.000062038 0.000182316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331691 RMS 0.001291408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003652717 RMS 0.001152778 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 DE= -5.70D-04 DEPred=-7.90D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 4.2426D-01 2.1168D+00 Trust test= 7.22D-01 RLast= 7.06D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00390 0.00449 0.01186 0.01303 Eigenvalues --- 0.01468 0.01910 0.02683 0.02828 0.02896 Eigenvalues --- 0.03371 0.05533 0.06940 0.07321 0.10265 Eigenvalues --- 0.15677 0.15960 0.16036 0.16830 0.19898 Eigenvalues --- 0.22002 0.22687 0.23971 0.24608 0.24911 Eigenvalues --- 0.24988 0.26341 0.28071 0.29987 0.30919 Eigenvalues --- 0.31328 0.31776 0.32152 0.33201 0.33396 Eigenvalues --- 0.34622 0.35443 0.45573 0.53314 0.53742 Eigenvalues --- 0.60561 0.93703 0.94480 0.94938 0.97412 RFO step: Lambda=-3.60135229D-04 EMin= 1.32799033D-03 Quartic linear search produced a step of -0.13143. Iteration 1 RMS(Cart)= 0.02505778 RMS(Int)= 0.00060190 Iteration 2 RMS(Cart)= 0.00063599 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78100 0.00014 0.00087 -0.00064 0.00019 2.78119 R2 2.78021 -0.00145 0.00054 -0.00569 -0.00517 2.77505 R3 3.09276 -0.00153 -0.00104 -0.00364 -0.00469 3.08807 R4 2.09263 -0.00026 -0.00126 0.00145 0.00019 2.09282 R5 2.57590 0.00005 0.00000 0.00050 0.00050 2.57640 R6 2.05229 -0.00009 0.00016 -0.00071 -0.00056 2.05174 R7 2.68884 0.00270 0.00032 0.00483 0.00517 2.69401 R8 2.05081 -0.00020 -0.00006 -0.00052 -0.00058 2.05022 R9 2.71562 -0.00320 -0.00004 -0.00401 -0.00402 2.71161 R10 3.18065 -0.00021 -0.00028 -0.00024 -0.00053 3.18012 R11 2.57411 -0.00220 -0.00138 -0.00054 -0.00192 2.57218 R12 2.82700 -0.00094 -0.00150 0.00129 -0.00021 2.82679 R13 2.05321 0.00004 0.00002 -0.00003 -0.00001 2.05319 R14 2.30603 0.00020 0.00044 -0.00059 -0.00014 2.30589 R15 2.30492 0.00172 0.00023 0.00107 0.00130 2.30622 R16 2.27597 0.00270 0.00095 0.00089 0.00184 2.27781 R17 2.28076 0.00029 0.00026 -0.00032 -0.00006 2.28070 A1 2.03452 0.00075 -0.00034 0.00333 0.00310 2.03763 A2 1.94110 0.00041 -0.00661 0.01171 0.00518 1.94627 A3 1.90301 -0.00027 0.00193 -0.00211 -0.00021 1.90279 A4 1.95497 -0.00144 -0.00130 -0.00635 -0.00749 1.94748 A5 1.89586 -0.00003 0.00283 -0.00501 -0.00216 1.89370 A6 1.70419 0.00056 0.00448 -0.00327 0.00113 1.70532 A7 2.11129 -0.00057 0.00099 -0.00328 -0.00235 2.10894 A8 2.05840 0.00038 -0.00087 0.00248 0.00163 2.06003 A9 2.11349 0.00020 -0.00012 0.00078 0.00068 2.11417 A10 2.10905 -0.00135 -0.00136 -0.00145 -0.00280 2.10626 A11 2.10836 0.00086 0.00091 0.00149 0.00242 2.11077 A12 2.06517 0.00049 0.00052 -0.00004 0.00049 2.06566 A13 2.09140 0.00048 0.00043 0.00126 0.00171 2.09311 A14 2.04488 0.00299 0.00204 0.00600 0.00801 2.05289 A15 2.14474 -0.00345 -0.00240 -0.00666 -0.00910 2.13564 A16 2.10349 0.00079 0.00081 -0.00089 -0.00006 2.10343 A17 2.14802 -0.00365 -0.00321 -0.00518 -0.00840 2.13962 A18 2.03164 0.00286 0.00237 0.00605 0.00842 2.04006 A19 2.11039 -0.00015 -0.00054 -0.00032 -0.00096 2.10942 A20 2.08887 -0.00051 -0.00075 -0.00095 -0.00173 2.08714 A21 2.08382 0.00066 0.00130 0.00153 0.00279 2.08661 A22 2.03538 -0.00279 -0.00220 -0.00364 -0.00584 2.02954 A23 2.01749 0.00067 0.00075 0.00146 0.00221 2.01971 A24 2.22909 0.00218 0.00143 0.00231 0.00375 2.23283 A25 2.00749 0.00033 0.00182 -0.00224 -0.00042 2.00707 A26 1.99138 0.00062 -0.00096 0.00517 0.00420 1.99559 A27 2.28260 -0.00091 -0.00074 -0.00261 -0.00335 2.27925 D1 0.09672 0.00046 -0.00333 0.01764 0.01432 0.11104 D2 -3.04755 0.00032 -0.00299 0.01057 0.00761 -3.03994 D3 2.36678 -0.00054 -0.01153 0.02298 0.01140 2.37818 D4 -0.77748 -0.00068 -0.01119 0.01591 0.00468 -0.77280 D5 -2.05676 0.00017 -0.00855 0.02364 0.01509 -2.04167 D6 1.08216 0.00003 -0.00821 0.01657 0.00838 1.09054 D7 -0.12603 -0.00049 0.00012 -0.01251 -0.01238 -0.13841 D8 2.99987 0.00017 0.00036 0.00671 0.00705 3.00692 D9 -2.38951 -0.00037 0.01104 -0.02650 -0.01547 -2.40498 D10 0.73638 0.00029 0.01128 -0.00727 0.00397 0.74035 D11 2.03113 -0.00033 0.00487 -0.01702 -0.01216 2.01897 D12 -1.12616 0.00033 0.00511 0.00221 0.00727 -1.11889 D13 -2.65407 0.00019 0.03868 -0.09765 -0.05886 -2.71293 D14 0.54349 -0.00049 0.03634 -0.10280 -0.06635 0.47714 D15 -0.34303 0.00032 0.03161 -0.08810 -0.05657 -0.39959 D16 2.85453 -0.00036 0.02927 -0.09325 -0.06406 2.79047 D17 1.64126 0.00009 0.03664 -0.09744 -0.06084 1.58043 D18 -1.44436 -0.00059 0.03429 -0.10259 -0.06833 -1.51270 D19 -0.03725 -0.00018 0.00463 -0.01430 -0.00965 -0.04690 D20 -3.14076 -0.00037 0.00122 -0.01463 -0.01341 3.12902 D21 3.10710 -0.00003 0.00428 -0.00701 -0.00273 3.10437 D22 0.00359 -0.00022 0.00086 -0.00734 -0.00648 -0.00289 D23 0.00062 -0.00004 -0.00270 0.00543 0.00275 0.00337 D24 -3.07226 -0.00022 -0.00390 -0.00376 -0.00770 -3.07996 D25 3.10505 0.00014 0.00064 0.00579 0.00646 3.11151 D26 0.03217 -0.00003 -0.00056 -0.00340 -0.00399 0.02818 D27 -0.03015 0.00003 -0.00063 -0.00005 -0.00069 -0.03085 D28 3.12083 0.00009 0.00114 0.00282 0.00394 3.12477 D29 3.03863 0.00049 0.00080 0.01022 0.01099 3.04963 D30 -0.09357 0.00055 0.00257 0.01310 0.01563 -0.07794 D31 0.09503 0.00024 0.00182 0.00395 0.00574 0.10077 D32 -3.03091 -0.00042 0.00160 -0.01519 -0.01365 -3.04455 D33 -3.05534 0.00014 0.00009 0.00121 0.00128 -3.05407 D34 0.10190 -0.00051 -0.00013 -0.01794 -0.01811 0.08379 D35 -0.61956 0.00086 -0.01188 0.04797 0.03610 -0.58346 D36 2.57101 -0.00044 -0.01166 0.04520 0.03354 2.60455 D37 2.53106 0.00093 -0.01015 0.05077 0.04062 2.57168 D38 -0.56155 -0.00036 -0.00994 0.04800 0.03806 -0.52349 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.096610 0.001800 NO RMS Displacement 0.025089 0.001200 NO Predicted change in Energy=-2.011299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193738 -0.049519 0.096523 2 6 0 -0.032794 -0.058302 1.550703 3 6 0 1.006760 0.087036 2.420753 4 6 0 2.345658 0.194010 1.942974 5 6 0 2.607942 0.153113 0.532821 6 6 0 1.590991 -0.023251 -0.354541 7 1 0 1.816027 -0.142679 -1.410754 8 7 0 3.986162 0.281008 -0.034436 9 8 0 4.755903 1.006156 0.574336 10 8 0 4.185941 -0.315521 -1.080196 11 17 0 3.577562 0.279478 3.086249 12 1 0 0.840273 0.092423 3.492822 13 1 0 -1.051512 -0.174815 1.907710 14 7 0 -0.656703 -1.228706 -0.649583 15 8 0 -0.204223 -1.592536 -1.705893 16 8 0 -1.666047 -1.554471 -0.073650 17 1 0 -0.334721 0.817374 -0.345885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471745 0.000000 3 C 2.466109 1.363371 0.000000 4 C 2.845952 2.423751 1.425610 0.000000 5 C 2.461665 2.838004 2.476376 1.434921 0.000000 6 C 1.468491 2.503570 2.838265 2.428024 1.361141 7 H 2.216391 3.492204 3.922771 3.411944 2.119459 8 N 3.809053 4.333568 3.865542 2.570793 1.495871 9 O 4.707027 5.001798 4.279031 2.888258 2.311524 10 O 4.170505 4.978506 4.746145 3.575727 2.304674 11 Cl 4.527357 3.937851 2.662507 1.682846 2.734251 12 H 3.460202 2.134663 1.084932 2.162991 3.448179 13 H 2.201532 1.085732 2.137349 3.417314 3.922940 14 N 1.634139 2.569119 3.731655 4.214220 3.737033 15 O 2.405822 3.603982 4.616996 4.796652 3.995923 16 O 2.398466 2.746736 4.007554 4.818478 4.642265 17 H 1.107473 2.110691 3.160261 3.579370 3.142075 6 7 8 9 10 6 C 0.000000 7 H 1.086504 0.000000 8 N 2.435546 2.604467 0.000000 9 O 3.455309 3.728709 1.220223 0.000000 10 O 2.710307 2.399090 1.220398 2.192980 0.000000 11 Cl 3.984614 4.848119 3.147321 2.868144 4.252460 12 H 3.921627 5.005240 4.730088 4.968362 5.680881 13 H 3.481892 4.385889 5.418290 6.074426 6.031442 14 N 2.567548 2.805928 4.920757 5.982382 4.946771 15 O 2.740730 2.504117 4.885004 6.046114 4.614738 16 O 3.609963 3.988213 5.942894 6.943928 6.065797 17 H 2.101212 2.584835 4.365172 5.176572 4.717950 11 12 13 14 15 11 Cl 0.000000 12 H 2.773634 0.000000 13 H 4.798298 2.482508 0.000000 14 N 5.844662 4.598461 2.793978 0.000000 15 O 6.385214 5.563874 3.973155 1.205363 0.000000 16 O 6.390913 4.659788 2.491364 1.206895 2.191482 17 H 5.232097 4.079440 2.564550 2.093407 2.770256 16 17 16 O 0.000000 17 H 2.733531 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.617280 -0.163129 0.622696 2 6 0 -1.259194 -1.574677 0.409767 3 6 0 0.028561 -1.936881 0.146559 4 6 0 1.049265 -0.950358 0.015034 5 6 0 0.725036 0.439471 0.164192 6 6 0 -0.558562 0.828815 0.395473 7 1 0 -0.802108 1.887480 0.415603 8 7 0 1.751862 1.522167 0.059191 9 8 0 2.870807 1.246408 0.460268 10 8 0 1.351862 2.591447 -0.372101 11 17 0 2.593296 -1.475676 -0.399671 12 1 0 0.296448 -2.978065 0.000784 13 1 0 -2.048499 -2.317125 0.477462 14 7 0 -2.991411 0.232422 -0.168325 15 8 0 -3.106529 1.402112 -0.435671 16 8 0 -3.748993 -0.690968 -0.341579 17 1 0 -1.999172 -0.039352 1.654846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1924301 0.4790511 0.3555905 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.8008705234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001761 0.000022 -0.001643 Ang= -0.28 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08220056 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0065 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 -0.001589561 -0.000285032 -0.000956151 2 6 0.000640853 0.000061895 0.000094264 3 6 -0.001580451 -0.000639300 0.000432884 4 6 0.001516658 0.000447266 -0.000888675 5 6 -0.001018104 0.000285867 -0.000188420 6 6 0.001687206 -0.001033625 0.000760741 7 1 -0.000387306 0.000326460 -0.000225770 8 7 -0.000381344 0.000670237 -0.000409887 9 8 0.000318473 0.000075840 -0.000256309 10 8 -0.000093456 -0.000639704 -0.000027328 11 17 -0.000717407 -0.000298993 0.000611687 12 1 0.000185593 0.000122656 0.000034015 13 1 -0.000025381 0.000111342 0.000093442 14 7 0.001035925 0.001613633 0.002136287 15 8 0.000591085 -0.000522761 -0.001621037 16 8 -0.000585963 -0.000509332 0.000116164 17 1 0.000403179 0.000213550 0.000294092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136287 RMS 0.000780793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001800518 RMS 0.000524570 Search for a local minimum. Step number 12 out of a maximum of 92 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= -1.80D-04 DEPred=-2.01D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 7.1352D-01 5.4020D-01 Trust test= 8.93D-01 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00392 0.00498 0.01180 0.01290 Eigenvalues --- 0.01472 0.01904 0.02680 0.02803 0.03078 Eigenvalues --- 0.03300 0.05395 0.06878 0.07280 0.10337 Eigenvalues --- 0.15638 0.15773 0.15963 0.16211 0.19383 Eigenvalues --- 0.21739 0.22697 0.23955 0.24635 0.24858 Eigenvalues --- 0.25028 0.26430 0.28669 0.29612 0.30927 Eigenvalues --- 0.31260 0.31992 0.33186 0.33280 0.33593 Eigenvalues --- 0.34668 0.38809 0.48681 0.53223 0.57830 Eigenvalues --- 0.59479 0.93157 0.94300 0.94680 0.96718 RFO step: Lambda=-1.23335112D-04 EMin= 1.30880585D-03 Quartic linear search produced a step of -0.08535. Iteration 1 RMS(Cart)= 0.01950969 RMS(Int)= 0.00036816 Iteration 2 RMS(Cart)= 0.00038229 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78119 -0.00013 -0.00002 0.00049 0.00047 2.78167 R2 2.77505 0.00002 0.00044 -0.00059 -0.00015 2.77490 R3 3.08807 -0.00125 0.00040 -0.00814 -0.00774 3.08033 R4 2.09282 -0.00014 -0.00002 -0.00045 -0.00046 2.09236 R5 2.57640 -0.00064 -0.00004 -0.00070 -0.00074 2.57566 R6 2.05174 0.00004 0.00005 0.00007 0.00011 2.05185 R7 2.69401 0.00108 -0.00044 0.00340 0.00296 2.69697 R8 2.05022 0.00001 0.00005 -0.00013 -0.00008 2.05015 R9 2.71161 0.00050 0.00034 -0.00228 -0.00193 2.70967 R10 3.18012 -0.00012 0.00005 -0.00036 -0.00031 3.17981 R11 2.57218 -0.00113 0.00016 0.00030 0.00046 2.57265 R12 2.82679 0.00013 0.00002 -0.00023 -0.00021 2.82658 R13 2.05319 0.00010 0.00000 0.00030 0.00030 2.05349 R14 2.30589 0.00012 0.00001 -0.00005 -0.00004 2.30584 R15 2.30622 0.00032 -0.00011 0.00068 0.00057 2.30678 R16 2.27781 0.00180 -0.00016 0.00291 0.00275 2.28056 R17 2.28070 0.00068 0.00000 0.00085 0.00086 2.28156 A1 2.03763 0.00017 -0.00026 -0.00002 -0.00030 2.03732 A2 1.94627 0.00033 -0.00044 0.00172 0.00126 1.94753 A3 1.90279 -0.00016 0.00002 0.00070 0.00071 1.90351 A4 1.94748 -0.00071 0.00064 -0.00849 -0.00785 1.93963 A5 1.89370 -0.00002 0.00018 -0.00030 -0.00010 1.89360 A6 1.70532 0.00043 -0.00010 0.00795 0.00786 1.71318 A7 2.10894 -0.00007 0.00020 -0.00036 -0.00016 2.10878 A8 2.06003 0.00012 -0.00014 0.00071 0.00057 2.06060 A9 2.11417 -0.00005 -0.00006 -0.00038 -0.00044 2.11373 A10 2.10626 -0.00008 0.00024 -0.00097 -0.00073 2.10552 A11 2.11077 0.00025 -0.00021 0.00214 0.00193 2.11271 A12 2.06566 -0.00016 -0.00004 -0.00102 -0.00106 2.06460 A13 2.09311 -0.00017 -0.00015 0.00066 0.00052 2.09363 A14 2.05289 -0.00142 -0.00068 -0.00056 -0.00124 2.05165 A15 2.13564 0.00158 0.00078 -0.00014 0.00064 2.13628 A16 2.10343 -0.00012 0.00001 -0.00054 -0.00056 2.10287 A17 2.13962 0.00161 0.00072 0.00003 0.00073 2.14035 A18 2.04006 -0.00149 -0.00072 0.00036 -0.00038 2.03968 A19 2.10942 0.00026 0.00008 -0.00021 -0.00014 2.10929 A20 2.08714 -0.00053 0.00015 -0.00363 -0.00347 2.08367 A21 2.08661 0.00028 -0.00024 0.00382 0.00359 2.09020 A22 2.02954 0.00083 0.00050 -0.00058 -0.00009 2.02946 A23 2.01971 -0.00075 -0.00019 -0.00229 -0.00248 2.01722 A24 2.23283 -0.00006 -0.00032 0.00317 0.00284 2.23568 A25 2.00707 -0.00020 0.00004 -0.00193 -0.00189 2.00517 A26 1.99559 0.00052 -0.00036 0.00460 0.00425 1.99983 A27 2.27925 -0.00032 0.00029 -0.00262 -0.00233 2.27692 D1 0.11104 0.00010 -0.00122 0.00881 0.00758 0.11862 D2 -3.03994 0.00011 -0.00065 0.00527 0.00462 -3.03532 D3 2.37818 -0.00045 -0.00097 -0.00190 -0.00289 2.37530 D4 -0.77280 -0.00044 -0.00040 -0.00544 -0.00585 -0.77864 D5 -2.04167 0.00014 -0.00129 0.00864 0.00735 -2.03432 D6 1.09054 0.00014 -0.00071 0.00511 0.00439 1.09493 D7 -0.13841 -0.00020 0.00106 -0.01376 -0.01270 -0.15110 D8 3.00692 0.00008 -0.00060 -0.00810 -0.00870 2.99822 D9 -2.40498 -0.00014 0.00132 -0.00787 -0.00656 -2.41154 D10 0.74035 0.00014 -0.00034 -0.00222 -0.00257 0.73778 D11 2.01897 -0.00031 0.00104 -0.01308 -0.01205 2.00692 D12 -1.11889 -0.00003 -0.00062 -0.00743 -0.00806 -1.12694 D13 -2.71293 0.00003 0.00502 -0.04058 -0.03555 -2.74848 D14 0.47714 -0.00000 0.00566 -0.04162 -0.03595 0.44119 D15 -0.39959 -0.00007 0.00483 -0.04668 -0.04184 -0.44144 D16 2.79047 -0.00011 0.00547 -0.04772 -0.04224 2.74823 D17 1.58043 -0.00011 0.00519 -0.04583 -0.04066 1.53977 D18 -1.51270 -0.00014 0.00583 -0.04687 -0.04106 -1.55375 D19 -0.04690 0.00003 0.00082 -0.00106 -0.00024 -0.04715 D20 3.12902 -0.00002 0.00114 -0.00661 -0.00546 3.12356 D21 3.10437 0.00003 0.00023 0.00258 0.00280 3.10717 D22 -0.00289 -0.00003 0.00055 -0.00297 -0.00242 -0.00531 D23 0.00337 -0.00011 -0.00023 -0.00238 -0.00261 0.00076 D24 -3.07996 0.00012 0.00066 -0.00170 -0.00104 -3.08099 D25 3.11151 -0.00005 -0.00055 0.00308 0.00252 3.11403 D26 0.02818 0.00018 0.00034 0.00376 0.00410 0.03228 D27 -0.03085 0.00004 0.00006 -0.00256 -0.00250 -0.03335 D28 3.12477 0.00020 -0.00034 0.01051 0.01017 3.13494 D29 3.04963 -0.00030 -0.00094 -0.00329 -0.00422 3.04540 D30 -0.07794 -0.00014 -0.00133 0.00978 0.00845 -0.06949 D31 0.10077 0.00010 -0.00049 0.01079 0.01030 0.11107 D32 -3.04455 -0.00018 0.00116 0.00512 0.00627 -3.03828 D33 -3.05407 -0.00002 -0.00011 -0.00156 -0.00166 -3.05572 D34 0.08379 -0.00031 0.00155 -0.00722 -0.00568 0.07811 D35 -0.58346 -0.00018 -0.00308 -0.03912 -0.04220 -0.62566 D36 2.60455 -0.00057 -0.00286 -0.04557 -0.04844 2.55612 D37 2.57168 -0.00003 -0.00347 -0.02649 -0.02996 2.54172 D38 -0.52349 -0.00042 -0.00325 -0.03295 -0.03619 -0.55969 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.087113 0.001800 NO RMS Displacement 0.019517 0.001200 NO Predicted change in Energy=-6.386282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191707 -0.044801 0.097451 2 6 0 -0.034630 -0.059489 1.551867 3 6 0 1.004584 0.084772 2.421888 4 6 0 2.344263 0.196086 1.942616 5 6 0 2.606064 0.157432 0.533351 6 6 0 1.589058 -0.023841 -0.353335 7 1 0 1.810364 -0.147772 -1.409979 8 7 0 3.984659 0.276981 -0.034523 9 8 0 4.746157 1.030392 0.549756 10 8 0 4.191912 -0.361619 -1.054003 11 17 0 3.575497 0.281376 3.086384 12 1 0 0.839873 0.091131 3.494184 13 1 0 -1.053238 -0.176645 1.909159 14 7 0 -0.650090 -1.222169 -0.652362 15 8 0 -0.214620 -1.551207 -1.728704 16 8 0 -1.638612 -1.586372 -0.062555 17 1 0 -0.331990 0.826542 -0.341245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471995 0.000000 3 C 2.465880 1.362979 0.000000 4 C 2.845374 2.424280 1.427176 0.000000 5 C 2.461711 2.838607 2.477214 1.433898 0.000000 6 C 1.468413 2.503483 2.838180 2.426951 1.361386 7 H 2.214271 3.490606 3.922571 3.412211 2.121985 8 N 3.808864 4.334112 3.866749 2.570316 1.495760 9 O 4.701450 5.004797 4.289341 2.899176 2.311348 10 O 4.174669 4.974485 4.737103 3.564347 2.303046 11 Cl 4.526604 3.937506 2.662669 1.682682 2.733705 12 H 3.460693 2.135425 1.084891 2.163693 3.448240 13 H 2.202170 1.085792 2.136787 3.418049 3.923639 14 N 1.630042 2.566952 3.727875 4.208504 3.729846 15 O 2.401916 3.608291 4.624965 4.804113 3.999074 16 O 2.398356 2.740527 3.993954 4.802204 4.627443 17 H 1.107228 2.111243 3.157777 3.574329 3.137640 6 7 8 9 10 6 C 0.000000 7 H 1.086661 0.000000 8 N 2.435373 2.607653 0.000000 9 O 3.448805 3.721225 1.220201 0.000000 10 O 2.716594 2.417483 1.220698 2.194749 0.000000 11 Cl 3.983813 4.849448 3.147617 2.892395 4.235117 12 H 3.921466 5.004972 4.730327 4.981057 5.668082 13 H 3.481947 4.383802 5.418863 6.077655 6.027117 14 N 2.557185 2.789650 4.910202 5.969808 4.934253 15 O 2.734546 2.484305 4.883284 6.038654 4.613878 16 O 3.597765 3.972475 5.924023 6.927313 6.039702 17 H 2.100886 2.584794 4.362288 5.159750 4.731326 11 12 13 14 15 11 Cl 0.000000 12 H 2.772388 0.000000 13 H 4.798003 2.483522 0.000000 14 N 5.839046 4.597673 2.795896 0.000000 15 O 6.395969 5.575643 3.978284 1.206820 0.000000 16 O 6.371126 4.648366 2.493522 1.207348 2.192041 17 H 5.226309 4.077329 2.567274 2.096474 2.755451 16 17 16 O 0.000000 17 H 2.758095 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.617045 -0.168908 0.627572 2 6 0 -1.257792 -1.579514 0.408720 3 6 0 0.030005 -1.939336 0.144485 4 6 0 1.050236 -0.949497 0.017284 5 6 0 0.723997 0.438557 0.168735 6 6 0 -0.561527 0.825161 0.395309 7 1 0 -0.811780 1.882478 0.412251 8 7 0 1.746474 1.524424 0.055898 9 8 0 2.857464 1.267593 0.490212 10 8 0 1.348963 2.575057 -0.421865 11 17 0 2.594781 -1.472604 -0.397633 12 1 0 0.301750 -2.979522 -0.000971 13 1 0 -2.045694 -2.323608 0.475649 14 7 0 -2.985267 0.231063 -0.163017 15 8 0 -3.115105 1.409332 -0.389374 16 8 0 -3.728697 -0.695061 -0.380496 17 1 0 -1.992243 -0.047620 1.662207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1900311 0.4801994 0.3564766 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.9349921841 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.51D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000172 0.000160 -0.000809 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08227813 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0065 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 -0.001268500 -0.001337534 -0.000684570 2 6 0.000459591 0.000456929 0.000523672 3 6 -0.000773159 -0.000261400 -0.000040774 4 6 0.000552502 0.000458480 -0.000275429 5 6 -0.000899359 -0.000142284 -0.000713802 6 6 0.001996586 0.000009940 0.000717247 7 1 -0.000209178 0.000276038 -0.000060357 8 7 -0.000611047 -0.000335290 0.000104202 9 8 0.000084013 0.000053061 -0.000172031 10 8 0.000164143 0.000091236 0.000041488 11 17 -0.000194433 -0.000052219 0.000092290 12 1 0.000085120 -0.000091278 0.000027194 13 1 0.000033335 0.000114318 0.000036407 14 7 0.000684643 0.001094970 0.000672670 15 8 0.000016627 -0.000188309 -0.000415448 16 8 -0.000252488 -0.000289228 -0.000009647 17 1 0.000131605 0.000142573 0.000156888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996586 RMS 0.000541881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325437 RMS 0.000245538 Search for a local minimum. Step number 13 out of a maximum of 92 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= -7.76D-05 DEPred=-6.39D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.0851D-01 3.9337D-01 Trust test= 1.21D+00 RLast= 1.31D-01 DXMaxT set to 5.40D-01 ITU= 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00106 0.00377 0.00507 0.01207 0.01279 Eigenvalues --- 0.01475 0.01880 0.02624 0.02829 0.03069 Eigenvalues --- 0.03699 0.05093 0.06905 0.07265 0.10471 Eigenvalues --- 0.14374 0.15701 0.15964 0.16167 0.19801 Eigenvalues --- 0.21526 0.22680 0.24218 0.24687 0.24821 Eigenvalues --- 0.25018 0.26433 0.28787 0.30500 0.31074 Eigenvalues --- 0.31354 0.32110 0.33149 0.33229 0.33575 Eigenvalues --- 0.34664 0.39228 0.47450 0.53734 0.57982 Eigenvalues --- 0.58742 0.92437 0.94209 0.94687 0.97047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-4.40737133D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80930 -0.80930 Iteration 1 RMS(Cart)= 0.01836798 RMS(Int)= 0.00039450 Iteration 2 RMS(Cart)= 0.00041030 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78167 0.00030 0.00038 0.00115 0.00153 2.78320 R2 2.77490 0.00062 -0.00012 0.00204 0.00192 2.77681 R3 3.08033 -0.00079 -0.00627 -0.00077 -0.00704 3.07330 R4 2.09236 -0.00001 -0.00038 0.00051 0.00013 2.09249 R5 2.57566 -0.00051 -0.00060 -0.00058 -0.00118 2.57448 R6 2.05185 -0.00003 0.00009 -0.00032 -0.00023 2.05162 R7 2.69697 0.00033 0.00240 0.00002 0.00242 2.69940 R8 2.05015 0.00001 -0.00006 0.00001 -0.00005 2.05010 R9 2.70967 0.00004 -0.00156 -0.00012 -0.00169 2.70799 R10 3.17981 -0.00008 -0.00025 -0.00014 -0.00039 3.17942 R11 2.57265 -0.00133 0.00037 -0.00196 -0.00158 2.57106 R12 2.82658 -0.00034 -0.00017 -0.00091 -0.00108 2.82550 R13 2.05349 -0.00002 0.00024 -0.00018 0.00006 2.05356 R14 2.30584 0.00000 -0.00003 -0.00009 -0.00012 2.30572 R15 2.30678 -0.00005 0.00046 -0.00015 0.00031 2.30709 R16 2.28056 0.00043 0.00223 -0.00060 0.00163 2.28218 R17 2.28156 0.00029 0.00069 -0.00002 0.00067 2.28223 A1 2.03732 -0.00016 -0.00025 0.00012 -0.00015 2.03717 A2 1.94753 0.00037 0.00102 0.00663 0.00763 1.95517 A3 1.90351 -0.00013 0.00058 -0.00416 -0.00360 1.89990 A4 1.93963 -0.00010 -0.00635 0.00309 -0.00326 1.93638 A5 1.89360 0.00001 -0.00008 -0.00396 -0.00404 1.88956 A6 1.71318 0.00005 0.00636 -0.00290 0.00345 1.71663 A7 2.10878 0.00000 -0.00013 0.00010 -0.00003 2.10875 A8 2.06060 0.00005 0.00046 0.00033 0.00079 2.06139 A9 2.11373 -0.00005 -0.00035 -0.00042 -0.00078 2.11296 A10 2.10552 -0.00008 -0.00059 0.00013 -0.00047 2.10506 A11 2.11271 0.00012 0.00157 0.00001 0.00157 2.11428 A12 2.06460 -0.00004 -0.00086 -0.00021 -0.00107 2.06353 A13 2.09363 -0.00002 0.00042 0.00001 0.00042 2.09405 A14 2.05165 -0.00031 -0.00100 0.00040 -0.00060 2.05105 A15 2.13628 0.00033 0.00052 -0.00044 0.00007 2.13635 A16 2.10287 0.00020 -0.00045 0.00125 0.00077 2.10364 A17 2.14035 0.00016 0.00059 -0.00127 -0.00070 2.13966 A18 2.03968 -0.00036 -0.00031 0.00022 -0.00011 2.03957 A19 2.10929 0.00007 -0.00011 0.00021 0.00008 2.10937 A20 2.08367 -0.00023 -0.00281 -0.00061 -0.00342 2.08025 A21 2.09020 0.00016 0.00291 0.00041 0.00332 2.09352 A22 2.02946 0.00011 -0.00007 -0.00034 -0.00041 2.02905 A23 2.01722 0.00016 -0.00201 0.00192 -0.00010 2.01712 A24 2.23568 -0.00027 0.00230 -0.00172 0.00057 2.23625 A25 2.00517 0.00005 -0.00153 0.00010 -0.00143 2.00374 A26 1.99983 0.00026 0.00344 0.00094 0.00438 2.00421 A27 2.27692 -0.00030 -0.00188 -0.00106 -0.00294 2.27398 D1 0.11862 -0.00013 0.00613 -0.00751 -0.00138 0.11723 D2 -3.03532 -0.00011 0.00374 -0.00659 -0.00285 -3.03817 D3 2.37530 -0.00007 -0.00234 0.00355 0.00121 2.37651 D4 -0.77864 -0.00006 -0.00473 0.00448 -0.00025 -0.77890 D5 -2.03432 0.00009 0.00595 0.00118 0.00711 -2.02721 D6 1.09493 0.00011 0.00355 0.00210 0.00564 1.10057 D7 -0.15110 0.00011 -0.01028 0.01590 0.00563 -0.14548 D8 2.99822 0.00023 -0.00704 0.01523 0.00818 3.00640 D9 -2.41154 -0.00017 -0.00531 0.00319 -0.00212 -2.41366 D10 0.73778 -0.00005 -0.00208 0.00252 0.00044 0.73822 D11 2.00692 -0.00018 -0.00975 0.00714 -0.00261 2.00431 D12 -1.12694 -0.00006 -0.00652 0.00648 -0.00006 -1.12700 D13 -2.74848 -0.00003 -0.02877 -0.02131 -0.05006 -2.79854 D14 0.44119 -0.00005 -0.02909 -0.02086 -0.04994 0.39125 D15 -0.44144 -0.00002 -0.03386 -0.01257 -0.04642 -0.48786 D16 2.74823 -0.00004 -0.03419 -0.01212 -0.04630 2.70193 D17 1.53977 -0.00003 -0.03290 -0.01741 -0.05033 1.48943 D18 -1.55375 -0.00005 -0.03323 -0.01696 -0.05021 -1.60396 D19 -0.04715 0.00009 -0.00020 -0.00013 -0.00033 -0.04748 D20 3.12356 0.00007 -0.00442 0.00275 -0.00167 3.12188 D21 3.10717 0.00007 0.00227 -0.00109 0.00117 3.10834 D22 -0.00531 0.00006 -0.00196 0.00179 -0.00017 -0.00549 D23 0.00076 -0.00008 -0.00212 0.00018 -0.00193 -0.00117 D24 -3.08099 0.00000 -0.00084 0.00071 -0.00013 -3.08112 D25 3.11403 -0.00007 0.00204 -0.00263 -0.00059 3.11344 D26 0.03228 0.00002 0.00332 -0.00210 0.00122 0.03350 D27 -0.03335 0.00007 -0.00202 0.00820 0.00618 -0.02717 D28 3.13494 0.00006 0.00823 -0.00070 0.00753 -3.14072 D29 3.04540 -0.00004 -0.00342 0.00768 0.00426 3.04966 D30 -0.06949 -0.00005 0.00684 -0.00123 0.00561 -0.06388 D31 0.11107 -0.00009 0.00833 -0.01635 -0.00802 0.10305 D32 -3.03828 -0.00021 0.00508 -0.01568 -0.01062 -3.04890 D33 -3.05572 -0.00007 -0.00134 -0.00797 -0.00930 -3.06502 D34 0.07811 -0.00019 -0.00460 -0.00730 -0.01191 0.06621 D35 -0.62566 -0.00010 -0.03415 0.01997 -0.01418 -0.63984 D36 2.55612 0.00000 -0.03920 0.02342 -0.01578 2.54034 D37 2.54172 -0.00012 -0.02425 0.01135 -0.01289 2.52883 D38 -0.55969 -0.00002 -0.02929 0.01480 -0.01449 -0.57418 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.085861 0.001800 NO RMS Displacement 0.018374 0.001200 NO Predicted change in Energy=-2.238331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189967 -0.047279 0.098986 2 6 0 -0.036173 -0.059020 1.554278 3 6 0 1.002528 0.088901 2.423321 4 6 0 2.342931 0.200990 1.942438 5 6 0 2.604527 0.156762 0.534206 6 6 0 1.588194 -0.023190 -0.352233 7 1 0 1.805756 -0.141718 -1.410308 8 7 0 3.983666 0.267357 -0.032660 9 8 0 4.743567 1.030195 0.541242 10 8 0 4.193363 -0.388927 -1.040537 11 17 0 3.573953 0.291130 3.085761 12 1 0 0.839549 0.099196 3.495823 13 1 0 -1.054282 -0.175604 1.912805 14 7 0 -0.644909 -1.220226 -0.657380 15 8 0 -0.234710 -1.505771 -1.756785 16 8 0 -1.606471 -1.629434 -0.051990 17 1 0 -0.330498 0.827435 -0.337017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472805 0.000000 3 C 2.466036 1.362356 0.000000 4 C 2.845208 2.424543 1.428458 0.000000 5 C 2.461940 2.839086 2.477854 1.433006 0.000000 6 C 1.469427 2.504922 2.838884 2.425983 1.360548 7 H 2.213065 3.491176 3.923655 3.412756 2.123266 8 N 3.809000 4.334051 3.866636 2.568546 1.495190 9 O 4.700193 5.005851 4.292276 2.900687 2.310503 10 O 4.176412 4.973015 4.733715 3.559528 2.302605 11 Cl 4.526225 3.937138 2.663072 1.682477 2.732815 12 H 3.461490 2.135771 1.084864 2.164146 3.448136 13 H 2.203307 1.085670 2.135662 3.418151 3.924014 14 N 1.626318 2.571068 3.730761 4.207861 3.724890 15 O 2.398215 3.618791 4.641877 4.820945 4.009230 16 O 2.398583 2.740827 3.985814 4.788107 4.611576 17 H 1.107297 2.109367 3.153070 3.568693 3.134199 6 7 8 9 10 6 C 0.000000 7 H 1.086695 0.000000 8 N 2.434098 2.609320 0.000000 9 O 3.444459 3.716539 1.220137 0.000000 10 O 2.719271 2.428685 1.220859 2.195143 0.000000 11 Cl 3.982692 4.850620 3.145311 2.896342 4.227586 12 H 3.922114 5.006168 4.729053 4.983740 5.662587 13 H 3.483719 4.384523 5.418668 6.078667 6.025405 14 N 2.552010 2.781337 4.901723 5.961272 4.924098 15 O 2.737479 2.478747 4.889917 6.041133 4.622573 16 O 3.588321 3.962527 5.903205 6.910032 6.012833 17 H 2.098850 2.579688 4.361002 5.153503 4.737067 11 12 13 14 15 11 Cl 0.000000 12 H 2.771634 0.000000 13 H 4.797314 2.483557 0.000000 14 N 5.839015 4.603649 2.804402 0.000000 15 O 6.417556 5.596413 3.988350 1.207680 0.000000 16 O 6.353805 4.643076 2.505784 1.207705 2.191654 17 H 5.219940 4.073083 2.567421 2.096283 2.732905 16 17 16 O 0.000000 17 H 2.783084 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.617715 -0.177960 0.626041 2 6 0 -1.252189 -1.588006 0.408514 3 6 0 0.037006 -1.942622 0.147290 4 6 0 1.053912 -0.947365 0.021363 5 6 0 0.721429 0.438737 0.168609 6 6 0 -0.564301 0.820586 0.397042 7 1 0 -0.820543 1.876360 0.421243 8 7 0 1.738281 1.528193 0.047408 9 8 0 2.847642 1.283041 0.492326 10 8 0 1.338386 2.569477 -0.448888 11 17 0 2.601190 -1.464667 -0.389805 12 1 0 0.315109 -2.981425 0.004194 13 1 0 -2.036346 -2.335876 0.475344 14 7 0 -2.982861 0.226383 -0.159957 15 8 0 -3.135375 1.411736 -0.333651 16 8 0 -3.706546 -0.701985 -0.430074 17 1 0 -1.988090 -0.060120 1.662884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1890462 0.4807935 0.3568049 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.0268835408 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000217 0.000089 -0.001627 Ang= -0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08229781 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0065 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 -0.000706294 -0.000443045 -0.000568480 2 6 0.000192725 -0.000064717 0.000092529 3 6 0.000188891 0.000021461 -0.000233805 4 6 -0.000130611 -0.000049260 0.000376708 5 6 -0.000201271 -0.000039598 -0.000663568 6 6 0.000726357 -0.000117858 0.000338939 7 1 -0.000020036 -0.000096987 0.000049623 8 7 -0.000511742 -0.000303942 0.000039762 9 8 0.000259351 0.000134062 -0.000116042 10 8 0.000079430 0.000258934 0.000140749 11 17 -0.000085704 0.000048112 0.000041373 12 1 -0.000023373 -0.000073346 0.000020676 13 1 -0.000062440 0.000012039 -0.000004270 14 7 0.000234093 0.000347460 -0.000126026 15 8 0.000095567 0.000158567 0.000293351 16 8 0.000038253 0.000118503 0.000250692 17 1 -0.000073196 0.000089614 0.000067789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726357 RMS 0.000260053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832762 RMS 0.000157128 Search for a local minimum. Step number 14 out of a maximum of 92 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= -1.97D-05 DEPred=-2.24D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 9.0851D-01 3.8167D-01 Trust test= 8.79D-01 RLast= 1.27D-01 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00094 0.00446 0.00496 0.01220 0.01394 Eigenvalues --- 0.01507 0.01846 0.02545 0.02835 0.03103 Eigenvalues --- 0.03709 0.04887 0.06875 0.07241 0.10515 Eigenvalues --- 0.14043 0.15708 0.15985 0.16220 0.19694 Eigenvalues --- 0.21299 0.22678 0.24165 0.24677 0.24905 Eigenvalues --- 0.25044 0.27423 0.28731 0.30432 0.31005 Eigenvalues --- 0.31607 0.32397 0.33100 0.33216 0.33634 Eigenvalues --- 0.34671 0.39100 0.46472 0.54126 0.56284 Eigenvalues --- 0.58932 0.92862 0.94306 0.95070 0.97201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.61317627D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74654 0.61443 -0.36096 Iteration 1 RMS(Cart)= 0.00482698 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78320 -0.00003 -0.00022 0.00054 0.00032 2.78351 R2 2.77681 0.00029 -0.00054 0.00174 0.00119 2.77801 R3 3.07330 -0.00083 -0.00101 -0.00184 -0.00285 3.07045 R4 2.09249 0.00008 -0.00020 0.00033 0.00013 2.09262 R5 2.57448 -0.00012 0.00003 -0.00036 -0.00033 2.57415 R6 2.05162 0.00006 0.00010 0.00000 0.00010 2.05172 R7 2.69940 -0.00024 0.00045 -0.00039 0.00007 2.69946 R8 2.05010 0.00002 -0.00001 0.00010 0.00008 2.05018 R9 2.70799 0.00031 -0.00027 0.00013 -0.00014 2.70785 R10 3.17942 -0.00003 -0.00001 0.00009 0.00008 3.17950 R11 2.57106 -0.00045 0.00057 -0.00101 -0.00045 2.57062 R12 2.82550 -0.00018 0.00020 -0.00061 -0.00041 2.82509 R13 2.05356 -0.00004 0.00009 -0.00013 -0.00004 2.05351 R14 2.30572 0.00019 0.00002 0.00016 0.00017 2.30590 R15 2.30709 -0.00024 0.00013 -0.00014 -0.00001 2.30708 R16 2.28218 -0.00027 0.00058 -0.00041 0.00017 2.28236 R17 2.28223 0.00005 0.00014 0.00003 0.00017 2.28240 A1 2.03717 -0.00012 -0.00007 -0.00093 -0.00100 2.03617 A2 1.95517 -0.00010 -0.00148 0.00185 0.00036 1.95553 A3 1.89990 0.00003 0.00117 -0.00143 -0.00027 1.89963 A4 1.93638 0.00017 -0.00201 0.00160 -0.00039 1.93599 A5 1.88956 0.00006 0.00099 -0.00060 0.00040 1.88997 A6 1.71663 -0.00001 0.00196 -0.00065 0.00130 1.71793 A7 2.10875 0.00004 -0.00005 0.00019 0.00013 2.10888 A8 2.06139 -0.00004 0.00000 -0.00006 -0.00005 2.06134 A9 2.11296 0.00001 0.00004 -0.00014 -0.00010 2.11286 A10 2.10506 0.00008 -0.00015 0.00029 0.00014 2.10520 A11 2.11428 -0.00007 0.00030 -0.00032 -0.00002 2.11426 A12 2.06353 -0.00001 -0.00011 0.00005 -0.00007 2.06346 A13 2.09405 -0.00007 0.00008 -0.00021 -0.00013 2.09392 A14 2.05105 -0.00010 -0.00030 0.00025 -0.00005 2.05100 A15 2.13635 0.00017 0.00021 0.00004 0.00025 2.13660 A16 2.10364 0.00002 -0.00040 0.00034 -0.00007 2.10357 A17 2.13966 0.00010 0.00044 -0.00036 0.00007 2.13973 A18 2.03957 -0.00012 -0.00011 0.00012 -0.00000 2.03957 A19 2.10937 0.00004 -0.00007 -0.00011 -0.00019 2.10918 A20 2.08025 -0.00004 -0.00039 -0.00011 -0.00049 2.07976 A21 2.09352 -0.00000 0.00045 0.00018 0.00064 2.09416 A22 2.02905 0.00023 0.00007 0.00032 0.00039 2.02944 A23 2.01712 0.00006 -0.00087 0.00110 0.00023 2.01735 A24 2.23625 -0.00030 0.00088 -0.00155 -0.00067 2.23558 A25 2.00374 -0.00011 -0.00032 -0.00010 -0.00042 2.00332 A26 2.00421 -0.00025 0.00042 -0.00024 0.00018 2.00439 A27 2.27398 0.00036 -0.00009 0.00040 0.00030 2.27429 D1 0.11723 0.00003 0.00309 0.00222 0.00530 0.12253 D2 -3.03817 0.00001 0.00239 0.00105 0.00344 -3.03473 D3 2.37651 0.00005 -0.00135 0.00550 0.00415 2.38066 D4 -0.77890 0.00004 -0.00205 0.00434 0.00229 -0.77661 D5 -2.02721 0.00001 0.00085 0.00487 0.00571 -2.02149 D6 1.10057 -0.00001 0.00015 0.00370 0.00386 1.10443 D7 -0.14548 -0.00010 -0.00601 -0.00412 -0.01012 -0.15560 D8 3.00640 -0.00005 -0.00522 -0.00063 -0.00585 3.00055 D9 -2.41366 -0.00001 -0.00183 -0.00751 -0.00934 -2.42301 D10 0.73822 0.00005 -0.00104 -0.00402 -0.00507 0.73315 D11 2.00431 -0.00010 -0.00369 -0.00719 -0.01088 1.99343 D12 -1.12700 -0.00005 -0.00289 -0.00370 -0.00660 -1.13360 D13 -2.79854 0.00007 -0.00014 -0.00242 -0.00255 -2.80108 D14 0.39125 0.00000 -0.00032 -0.00355 -0.00385 0.38740 D15 -0.48786 -0.00004 -0.00334 -0.00063 -0.00397 -0.49183 D16 2.70193 -0.00011 -0.00351 -0.00177 -0.00528 2.69665 D17 1.48943 0.00008 -0.00192 -0.00109 -0.00303 1.48641 D18 -1.60396 0.00001 -0.00209 -0.00222 -0.00433 -1.60830 D19 -0.04748 0.00004 -0.00000 0.00096 0.00095 -0.04653 D20 3.12188 0.00001 -0.00155 0.00018 -0.00137 3.12051 D21 3.10834 0.00005 0.00071 0.00215 0.00286 3.11120 D22 -0.00549 0.00002 -0.00083 0.00138 0.00054 -0.00494 D23 -0.00117 -0.00006 -0.00045 -0.00254 -0.00300 -0.00417 D24 -3.08112 -0.00009 -0.00034 -0.00394 -0.00428 -3.08540 D25 3.11344 -0.00003 0.00106 -0.00179 -0.00074 3.11270 D26 0.03350 -0.00006 0.00117 -0.00319 -0.00203 0.03147 D27 -0.02717 -0.00002 -0.00247 0.00060 -0.00187 -0.02904 D28 -3.14072 -0.00004 0.00176 -0.00365 -0.00189 3.14058 D29 3.04966 0.00001 -0.00260 0.00207 -0.00053 3.04913 D30 -0.06388 -0.00002 0.00163 -0.00217 -0.00055 -0.06443 D31 0.10305 0.00010 0.00575 0.00279 0.00854 0.11160 D32 -3.04890 0.00005 0.00496 -0.00072 0.00422 -3.04468 D33 -3.06502 0.00013 0.00176 0.00680 0.00856 -3.05647 D34 0.06621 0.00008 0.00097 0.00328 0.00424 0.07045 D35 -0.63984 -0.00007 -0.01164 0.00920 -0.00244 -0.64229 D36 2.54034 0.00011 -0.01348 0.01237 -0.00111 2.53923 D37 2.52883 -0.00010 -0.00755 0.00509 -0.00246 2.52637 D38 -0.57418 0.00008 -0.00939 0.00827 -0.00113 -0.57530 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.023642 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-7.046576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190414 -0.048644 0.098838 2 6 0 -0.035567 -0.061417 1.554316 3 6 0 1.002942 0.086316 2.423347 4 6 0 2.343281 0.200429 1.942659 5 6 0 2.605158 0.154727 0.534601 6 6 0 1.589718 -0.030667 -0.351377 7 1 0 1.807351 -0.154229 -1.408839 8 7 0 3.983671 0.269621 -0.032362 9 8 0 4.740198 1.038339 0.538335 10 8 0 4.196538 -0.388481 -1.038382 11 17 0 3.573618 0.296565 3.086291 12 1 0 0.839779 0.097095 3.495861 13 1 0 -1.053863 -0.176871 1.912841 14 7 0 -0.647926 -1.216258 -0.658709 15 8 0 -0.239979 -1.499336 -1.759690 16 8 0 -1.608727 -1.625982 -0.052286 17 1 0 -0.325649 0.829591 -0.335493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472972 0.000000 3 C 2.466122 1.362182 0.000000 4 C 2.845444 2.424518 1.428493 0.000000 5 C 2.462162 2.839008 2.477729 1.432932 0.000000 6 C 1.470058 2.504828 2.838501 2.425668 1.360312 7 H 2.213306 3.490737 3.923083 3.412556 2.123419 8 N 3.808846 4.333752 3.866375 2.568341 1.494974 9 O 4.698428 5.004958 4.292633 2.901625 2.310666 10 O 4.178252 4.973908 4.733715 3.559210 2.302572 11 Cl 4.526601 3.937170 2.663095 1.682518 2.732975 12 H 3.461600 2.135638 1.084907 2.164170 3.448035 13 H 2.203468 1.085724 2.135493 3.418162 3.924020 14 N 1.624812 2.570238 3.731103 4.209683 3.726412 15 O 2.396637 3.618291 4.642945 4.823880 4.011796 16 O 2.397445 2.739319 3.985165 4.788941 4.612179 17 H 1.107367 2.109365 3.151002 3.564969 3.130836 6 7 8 9 10 6 C 0.000000 7 H 1.086672 0.000000 8 N 2.433712 2.609733 0.000000 9 O 3.443818 3.716893 1.220228 0.000000 10 O 2.719470 2.429059 1.220854 2.194861 0.000000 11 Cl 3.982525 4.850681 3.145611 2.898830 4.227321 12 H 3.921731 5.005540 4.728867 4.984592 5.662417 13 H 3.483759 4.384131 5.418479 6.077593 6.026707 14 N 2.550907 2.778306 4.904267 5.962214 4.929320 15 O 2.736444 2.474666 4.894088 6.043416 4.630008 16 O 3.586717 3.959278 5.904967 6.910592 6.017051 17 H 2.099744 2.582568 4.356110 5.144895 4.735813 11 12 13 14 15 11 Cl 0.000000 12 H 2.771536 0.000000 13 H 4.797364 2.483322 0.000000 14 N 5.842524 4.604195 2.803208 0.000000 15 O 6.422797 5.597792 3.987330 1.207771 0.000000 16 O 6.356379 4.642577 2.503901 1.207793 2.191971 17 H 5.215074 4.071123 2.568709 2.096146 2.731223 16 17 16 O 0.000000 17 H 2.785021 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.617579 -0.177276 0.623254 2 6 0 -1.252069 -1.587404 0.405109 3 6 0 0.036880 -1.942071 0.143649 4 6 0 1.054293 -0.947109 0.019099 5 6 0 0.721611 0.439074 0.164404 6 6 0 -0.564731 0.821209 0.387440 7 1 0 -0.822215 1.876765 0.406378 8 7 0 1.739021 1.528118 0.046905 9 8 0 2.845994 1.284306 0.498702 10 8 0 1.341921 2.568972 -0.452513 11 17 0 2.602804 -1.465384 -0.386327 12 1 0 0.315024 -2.981022 0.001379 13 1 0 -2.035991 -2.335462 0.473469 14 7 0 -2.984833 0.225943 -0.156518 15 8 0 -3.139337 1.411535 -0.327434 16 8 0 -3.707577 -0.703157 -0.427033 17 1 0 -1.982256 -0.058962 1.662135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1896770 0.4804612 0.3565395 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 876.9841517518 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.50D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000114 0.000008 -0.000037 Ang= 0.01 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1101.08230316 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0065 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 -0.000312932 -0.000942621 -0.000452636 2 6 -0.000042993 0.000081592 0.000056739 3 6 0.000297039 0.000060551 -0.000111595 4 6 -0.000169266 0.000147905 0.000455246 5 6 -0.000036219 -0.000090150 -0.000462630 6 6 0.000214986 0.000349111 0.000142023 7 1 0.000016414 -0.000007160 0.000017532 8 7 -0.000179493 -0.000354029 -0.000144690 9 8 0.000029375 0.000065204 0.000028506 10 8 0.000001934 0.000172643 0.000143899 11 17 -0.000071241 0.000002879 -0.000049534 12 1 -0.000017632 -0.000108398 -0.000007527 13 1 -0.000028792 0.000017225 -0.000024262 14 7 0.000416843 0.000416641 0.000083467 15 8 -0.000051576 0.000059128 0.000186286 16 8 -0.000089939 0.000036512 0.000097731 17 1 0.000023493 0.000092966 0.000041446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942621 RMS 0.000228332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680600 RMS 0.000109968 Search for a local minimum. Step number 15 out of a maximum of 92 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 DE= -5.35D-06 DEPred=-7.05D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 9.0851D-01 8.8845D-02 Trust test= 7.60D-01 RLast= 2.96D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00120 0.00446 0.00562 0.01225 0.01416 Eigenvalues --- 0.01663 0.01985 0.02433 0.02846 0.03132 Eigenvalues --- 0.04192 0.04683 0.06950 0.07325 0.10411 Eigenvalues --- 0.13875 0.15738 0.15988 0.16243 0.19869 Eigenvalues --- 0.20375 0.22667 0.23964 0.24681 0.24762 Eigenvalues --- 0.25131 0.25815 0.29062 0.30323 0.30937 Eigenvalues --- 0.31530 0.32036 0.33109 0.33219 0.33480 Eigenvalues --- 0.34667 0.39135 0.46546 0.52886 0.55735 Eigenvalues --- 0.59014 0.92800 0.94368 0.94770 0.96988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-5.19976563D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92825 -0.04549 0.19939 -0.08216 Iteration 1 RMS(Cart)= 0.00160493 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78351 0.00003 -0.00016 0.00048 0.00032 2.78383 R2 2.77801 0.00004 -0.00032 0.00079 0.00046 2.77847 R3 3.07045 -0.00068 0.00039 -0.00404 -0.00365 3.06680 R4 2.09262 0.00005 -0.00006 0.00010 0.00004 2.09266 R5 2.57415 0.00003 0.00010 -0.00021 -0.00011 2.57404 R6 2.05172 0.00002 0.00003 0.00005 0.00008 2.05180 R7 2.69946 -0.00025 -0.00005 -0.00015 -0.00020 2.69926 R8 2.05018 -0.00001 -0.00001 -0.00001 -0.00002 2.05016 R9 2.70785 0.00030 0.00005 0.00036 0.00041 2.70826 R10 3.17950 -0.00009 0.00001 -0.00031 -0.00030 3.17920 R11 2.57062 -0.00025 0.00026 -0.00082 -0.00057 2.57005 R12 2.82509 -0.00016 0.00014 -0.00084 -0.00071 2.82439 R13 2.05351 -0.00001 0.00002 -0.00006 -0.00004 2.05348 R14 2.30590 0.00007 -0.00000 0.00017 0.00017 2.30606 R15 2.30708 -0.00021 0.00001 -0.00019 -0.00018 2.30690 R16 2.28236 -0.00020 0.00002 0.00007 0.00009 2.28245 R17 2.28240 0.00011 -0.00002 0.00024 0.00022 2.28262 A1 2.03617 -0.00003 0.00006 -0.00036 -0.00030 2.03587 A2 1.95553 -0.00011 -0.00082 0.00058 -0.00024 1.95529 A3 1.89963 -0.00001 0.00050 -0.00142 -0.00092 1.89871 A4 1.93599 0.00020 -0.00023 0.00108 0.00085 1.93684 A5 1.88997 -0.00005 0.00044 -0.00103 -0.00059 1.88938 A6 1.71793 0.00001 0.00015 0.00124 0.00139 1.71932 A7 2.10888 0.00001 -0.00002 0.00023 0.00021 2.10909 A8 2.06134 -0.00004 -0.00004 -0.00025 -0.00029 2.06105 A9 2.11286 0.00003 0.00006 0.00002 0.00008 2.11294 A10 2.10520 0.00003 -0.00002 0.00004 0.00002 2.10522 A11 2.11426 -0.00005 -0.00002 -0.00004 -0.00006 2.11420 A12 2.06346 0.00001 0.00004 -0.00001 0.00003 2.06349 A13 2.09392 -0.00006 0.00000 -0.00018 -0.00017 2.09375 A14 2.05100 0.00001 -0.00003 -0.00004 -0.00007 2.05093 A15 2.13660 0.00005 0.00003 0.00016 0.00018 2.13679 A16 2.10357 0.00004 -0.00013 0.00041 0.00028 2.10384 A17 2.13973 -0.00001 0.00014 -0.00029 -0.00015 2.13957 A18 2.03957 -0.00003 -0.00002 -0.00010 -0.00012 2.03945 A19 2.10918 0.00001 -0.00001 0.00002 0.00001 2.10919 A20 2.07976 0.00002 0.00015 -0.00059 -0.00044 2.07931 A21 2.09416 -0.00002 -0.00014 0.00057 0.00043 2.09459 A22 2.02944 -0.00006 0.00001 -0.00018 -0.00017 2.02927 A23 2.01735 0.00010 -0.00021 0.00051 0.00030 2.01765 A24 2.23558 -0.00004 0.00021 -0.00036 -0.00015 2.23543 A25 2.00332 0.00003 0.00004 0.00002 0.00006 2.00338 A26 2.00439 -0.00010 -0.00018 0.00001 -0.00017 2.00422 A27 2.27429 0.00007 0.00013 0.00004 0.00017 2.27445 D1 0.12253 -0.00007 0.00040 -0.00088 -0.00048 0.12206 D2 -3.03473 -0.00006 0.00047 -0.00084 -0.00038 -3.03511 D3 2.38066 0.00008 -0.00068 0.00093 0.00025 2.38091 D4 -0.77661 0.00009 -0.00061 0.00096 0.00035 -0.77626 D5 -2.02149 0.00004 -0.00064 0.00192 0.00128 -2.02021 D6 1.10443 0.00004 -0.00058 0.00196 0.00138 1.10581 D7 -0.15560 0.00007 -0.00098 0.00122 0.00024 -0.15536 D8 3.00055 0.00002 -0.00125 0.00126 0.00001 3.00056 D9 -2.42301 0.00007 0.00038 -0.00034 0.00003 -2.42297 D10 0.73315 0.00002 0.00010 -0.00030 -0.00020 0.73294 D11 1.99343 -0.00001 0.00010 -0.00178 -0.00168 1.99175 D12 -1.13360 -0.00006 -0.00018 -0.00173 -0.00192 -1.13552 D13 -2.80108 -0.00003 0.00313 0.00094 0.00408 -2.79701 D14 0.38740 -0.00000 0.00318 -0.00033 0.00285 0.39025 D15 -0.49183 0.00001 0.00229 0.00192 0.00421 -0.48762 D16 2.69665 0.00003 0.00234 0.00065 0.00298 2.69963 D17 1.48641 0.00002 0.00278 0.00172 0.00450 1.49090 D18 -1.60830 0.00004 0.00282 0.00045 0.00327 -1.60502 D19 -0.04653 0.00005 -0.00005 0.00141 0.00136 -0.04517 D20 3.12051 0.00006 -0.00015 0.00163 0.00148 3.12199 D21 3.11120 0.00004 -0.00011 0.00137 0.00126 3.11246 D22 -0.00494 0.00006 -0.00022 0.00160 0.00138 -0.00357 D23 -0.00417 -0.00003 0.00023 -0.00225 -0.00202 -0.00619 D24 -3.08540 -0.00000 0.00024 -0.00123 -0.00100 -3.08640 D25 3.11270 -0.00005 0.00033 -0.00246 -0.00213 3.11057 D26 0.03147 -0.00002 0.00034 -0.00145 -0.00111 0.03036 D27 -0.02904 0.00003 -0.00080 0.00256 0.00176 -0.02728 D28 3.14058 0.00004 0.00009 0.00183 0.00192 -3.14069 D29 3.04913 -0.00000 -0.00081 0.00148 0.00068 3.04981 D30 -0.06443 0.00001 0.00008 0.00076 0.00084 -0.06360 D31 0.11160 -0.00005 0.00117 -0.00204 -0.00087 0.11073 D32 -3.04468 -0.00000 0.00146 -0.00209 -0.00064 -3.04532 D33 -3.05647 -0.00006 0.00034 -0.00136 -0.00102 -3.05749 D34 0.07045 -0.00001 0.00062 -0.00142 -0.00079 0.06965 D35 -0.64229 -0.00003 -0.00163 -0.00037 -0.00200 -0.64428 D36 2.53923 0.00005 -0.00205 0.00056 -0.00148 2.53774 D37 2.52637 -0.00002 -0.00077 -0.00108 -0.00185 2.52452 D38 -0.57530 0.00005 -0.00119 -0.00014 -0.00134 -0.57664 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.007008 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-2.575287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190295 -0.049110 0.098374 2 6 0 -0.035446 -0.062233 1.554055 3 6 0 1.002993 0.085249 2.423119 4 6 0 2.343089 0.201130 1.942491 5 6 0 2.604931 0.154968 0.534222 6 6 0 1.589881 -0.030416 -0.351743 7 1 0 1.807225 -0.153727 -1.409274 8 7 0 3.983203 0.269211 -0.032473 9 8 0 4.739172 1.039525 0.536999 10 8 0 4.196759 -0.390286 -1.037315 11 17 0 3.573135 0.298293 3.086118 12 1 0 0.839897 0.094375 3.495650 13 1 0 -1.053809 -0.177874 1.912452 14 7 0 -0.647632 -1.215025 -0.658107 15 8 0 -0.237486 -1.501266 -1.757504 16 8 0 -1.610187 -1.622274 -0.052563 17 1 0 -0.325063 0.830256 -0.334550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473139 0.000000 3 C 2.466367 1.362123 0.000000 4 C 2.845682 2.424392 1.428388 0.000000 5 C 2.462128 2.838807 2.477700 1.433147 0.000000 6 C 1.470304 2.504949 2.838605 2.425788 1.360011 7 H 2.213234 3.490720 3.923153 3.412828 2.123394 8 N 3.808490 4.333183 3.865932 2.568091 1.494600 9 O 4.697850 5.004523 4.292683 2.901642 2.310289 10 O 4.178270 4.973367 4.732957 3.558807 2.302379 11 Cl 4.526689 3.936884 2.662816 1.682361 2.733155 12 H 3.461799 2.135542 1.084899 2.164090 3.448053 13 H 2.203464 1.085764 2.135521 3.418109 3.923860 14 N 1.622881 2.568533 3.729507 4.208683 3.725277 15 O 2.395003 3.616361 4.640413 4.821564 4.009296 16 O 2.395697 2.737656 3.984137 4.788887 4.611955 17 H 1.107386 2.108849 3.150159 3.563671 3.129799 6 7 8 9 10 6 C 0.000000 7 H 1.086653 0.000000 8 N 2.433044 2.609471 0.000000 9 O 3.442771 3.715931 1.220315 0.000000 10 O 2.719436 2.429853 1.220758 2.194775 0.000000 11 Cl 3.982492 4.850908 3.145571 2.899496 4.226790 12 H 3.921795 5.005552 4.728487 4.985104 5.661377 13 H 3.483880 4.384057 5.417944 6.077217 6.026169 14 N 2.550219 2.777935 4.902959 5.960615 4.928703 15 O 2.734745 2.473453 4.891272 6.040487 4.627686 16 O 3.586636 3.959293 5.904586 6.909929 6.017321 17 H 2.099538 2.582616 4.355133 5.142943 4.736082 11 12 13 14 15 11 Cl 0.000000 12 H 2.771261 0.000000 13 H 4.797170 2.483296 0.000000 14 N 5.841595 4.602278 2.801506 0.000000 15 O 6.420275 5.594859 3.985766 1.207820 0.000000 16 O 6.356629 4.641079 2.501427 1.207911 2.192208 17 H 5.213435 4.070514 2.568349 2.095690 2.732849 16 17 16 O 0.000000 17 H 2.783158 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618041 -0.176718 0.622593 2 6 0 -1.252664 -1.586892 0.403393 3 6 0 0.036073 -1.941770 0.141481 4 6 0 1.054022 -0.947245 0.019039 5 6 0 0.721401 0.439152 0.164568 6 6 0 -0.564496 0.821624 0.387753 7 1 0 -0.821957 1.877152 0.407481 8 7 0 1.738746 1.527723 0.046871 9 8 0 2.845191 1.284245 0.500378 10 8 0 1.342499 2.568196 -0.453783 11 17 0 2.602441 -1.465866 -0.385644 12 1 0 0.313568 -2.980601 -0.002850 13 1 0 -2.036907 -2.334710 0.471333 14 7 0 -2.983980 0.226236 -0.155598 15 8 0 -3.136617 1.411638 -0.329820 16 8 0 -3.708096 -0.702695 -0.423536 17 1 0 -1.981144 -0.059819 1.662205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1899490 0.4806539 0.3566546 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.0958338080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000032 0.000021 0.000097 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) = -1101.08230656 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0065 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 -0.000166967 -0.000645438 -0.000258558 2 6 -0.000111383 0.000059068 0.000047797 3 6 0.000282766 0.000104820 -0.000076938 4 6 -0.000182732 -0.000018392 0.000347793 5 6 0.000049008 -0.000047741 -0.000247874 6 6 -0.000057174 0.000252328 0.000033849 7 1 0.000054445 -0.000029083 0.000027009 8 7 -0.000018094 -0.000121093 -0.000102094 9 8 0.000017529 0.000024721 0.000057329 10 8 -0.000003684 0.000067910 0.000057184 11 17 -0.000000974 0.000028665 -0.000048688 12 1 -0.000025480 -0.000046155 -0.000002509 13 1 0.000010838 -0.000019245 -0.000026878 14 7 0.000490843 0.000318482 0.000175472 15 8 -0.000189203 -0.000021056 0.000058339 16 8 -0.000158107 -0.000015118 -0.000049913 17 1 0.000008370 0.000107328 0.000008680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645438 RMS 0.000166667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361721 RMS 0.000073456 Search for a local minimum. Step number 16 out of a maximum of 92 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= -3.39D-06 DEPred=-2.58D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 9.0851D-01 3.7146D-02 Trust test= 1.32D+00 RLast= 1.24D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00116 0.00433 0.00490 0.01219 0.01427 Eigenvalues --- 0.01691 0.01958 0.02328 0.02788 0.03226 Eigenvalues --- 0.03913 0.04746 0.06909 0.07763 0.10577 Eigenvalues --- 0.12888 0.15286 0.15753 0.16174 0.16452 Eigenvalues --- 0.20206 0.22330 0.23913 0.24461 0.24853 Eigenvalues --- 0.25349 0.27578 0.29672 0.30822 0.31103 Eigenvalues --- 0.32001 0.32188 0.33221 0.33295 0.34664 Eigenvalues --- 0.35854 0.38878 0.48371 0.51487 0.57909 Eigenvalues --- 0.60069 0.92893 0.93979 0.94684 0.96768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-5.90623345D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18360 -0.59098 -0.48244 -0.24797 0.13778 Iteration 1 RMS(Cart)= 0.00312701 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78383 0.00005 0.00066 -0.00018 0.00049 2.78432 R2 2.77847 0.00002 0.00149 -0.00065 0.00084 2.77931 R3 3.06680 -0.00036 -0.00571 0.00012 -0.00559 3.06121 R4 2.09266 0.00008 0.00020 0.00021 0.00041 2.09307 R5 2.57404 0.00009 -0.00036 0.00033 -0.00002 2.57402 R6 2.05180 -0.00002 0.00011 -0.00007 0.00004 2.05183 R7 2.69926 -0.00019 -0.00034 -0.00022 -0.00056 2.69870 R8 2.05016 0.00000 0.00004 -0.00001 0.00002 2.05018 R9 2.70826 0.00019 0.00048 0.00024 0.00072 2.70897 R10 3.17920 -0.00003 -0.00030 -0.00001 -0.00032 3.17889 R11 2.57005 -0.00002 -0.00118 0.00073 -0.00045 2.56960 R12 2.82439 -0.00001 -0.00117 0.00052 -0.00065 2.82374 R13 2.05348 -0.00001 -0.00010 0.00003 -0.00007 2.05340 R14 2.30606 0.00005 0.00029 -0.00004 0.00025 2.30631 R15 2.30690 -0.00008 -0.00026 0.00002 -0.00025 2.30665 R16 2.28245 -0.00011 0.00001 0.00004 0.00005 2.28250 R17 2.28262 0.00011 0.00032 0.00010 0.00042 2.28304 A1 2.03587 -0.00004 -0.00092 0.00026 -0.00067 2.03521 A2 1.95529 -0.00005 0.00060 0.00013 0.00073 1.95602 A3 1.89871 -0.00001 -0.00175 -0.00035 -0.00210 1.89661 A4 1.93684 0.00016 0.00150 0.00081 0.00230 1.93914 A5 1.88938 -0.00004 -0.00089 -0.00082 -0.00172 1.88766 A6 1.71932 -0.00001 0.00171 -0.00020 0.00151 1.72083 A7 2.10909 0.00001 0.00035 -0.00017 0.00017 2.10926 A8 2.06105 -0.00003 -0.00037 -0.00001 -0.00038 2.06067 A9 2.11294 0.00002 0.00001 0.00018 0.00020 2.11313 A10 2.10522 0.00004 0.00016 0.00015 0.00031 2.10553 A11 2.11420 -0.00005 -0.00018 -0.00024 -0.00042 2.11378 A12 2.06349 0.00001 0.00003 0.00007 0.00010 2.06359 A13 2.09375 -0.00003 -0.00031 -0.00002 -0.00033 2.09341 A14 2.05093 0.00007 -0.00000 -0.00005 -0.00005 2.05089 A15 2.13679 -0.00004 0.00029 0.00007 0.00036 2.13714 A16 2.10384 0.00001 0.00045 -0.00024 0.00021 2.10405 A17 2.13957 -0.00006 -0.00032 0.00029 -0.00002 2.13955 A18 2.03945 0.00006 -0.00011 -0.00008 -0.00018 2.03926 A19 2.10919 0.00002 -0.00007 0.00013 0.00006 2.10925 A20 2.07931 0.00005 -0.00071 0.00053 -0.00019 2.07913 A21 2.09459 -0.00007 0.00076 -0.00063 0.00013 2.09472 A22 2.02927 -0.00006 -0.00000 -0.00010 -0.00010 2.02917 A23 2.01765 0.00005 0.00082 -0.00045 0.00036 2.01801 A24 2.23543 0.00001 -0.00090 0.00061 -0.00029 2.23514 A25 2.00338 0.00016 -0.00007 0.00073 0.00065 2.00403 A26 2.00422 0.00001 -0.00019 0.00029 0.00010 2.00432 A27 2.27445 -0.00017 0.00038 -0.00113 -0.00076 2.27370 D1 0.12206 -0.00005 0.00138 0.00009 0.00148 0.12353 D2 -3.03511 -0.00005 0.00064 0.00032 0.00096 -3.03415 D3 2.38091 0.00009 0.00328 0.00164 0.00493 2.38584 D4 -0.77626 0.00009 0.00254 0.00187 0.00442 -0.77184 D5 -2.02021 0.00004 0.00467 0.00128 0.00595 -2.01426 D6 1.10581 0.00004 0.00394 0.00150 0.00544 1.11124 D7 -0.15536 0.00006 -0.00334 0.00111 -0.00223 -0.15759 D8 3.00056 0.00002 -0.00136 -0.00080 -0.00215 2.99840 D9 -2.42297 0.00002 -0.00483 -0.00010 -0.00492 -2.42790 D10 0.73294 -0.00001 -0.00284 -0.00201 -0.00485 0.72810 D11 1.99175 -0.00002 -0.00707 0.00017 -0.00689 1.98486 D12 -1.13552 -0.00005 -0.00508 -0.00174 -0.00681 -1.14233 D13 -2.79701 -0.00007 0.00270 -0.00146 0.00123 -2.79578 D14 0.39025 0.00004 0.00054 0.00087 0.00141 0.39166 D15 -0.48762 -0.00004 0.00328 -0.00026 0.00302 -0.48461 D16 2.69963 0.00008 0.00112 0.00207 0.00320 2.70283 D17 1.49090 -0.00004 0.00358 -0.00101 0.00258 1.49349 D18 -1.60502 0.00008 0.00143 0.00133 0.00276 -1.60226 D19 -0.04517 0.00002 0.00217 -0.00138 0.00079 -0.04438 D20 3.12199 0.00003 0.00150 -0.00028 0.00123 3.12321 D21 3.11246 0.00002 0.00293 -0.00161 0.00132 3.11378 D22 -0.00357 0.00002 0.00227 -0.00051 0.00176 -0.00181 D23 -0.00619 0.00001 -0.00402 0.00155 -0.00247 -0.00866 D24 -3.08640 -0.00001 -0.00359 0.00153 -0.00205 -3.08845 D25 3.11057 -0.00000 -0.00338 0.00047 -0.00291 3.10766 D26 0.03036 -0.00002 -0.00295 0.00046 -0.00249 0.02787 D27 -0.02728 -0.00000 0.00200 -0.00030 0.00170 -0.02559 D28 -3.14069 -0.00001 0.00058 0.00111 0.00169 -3.13899 D29 3.04981 0.00003 0.00154 -0.00029 0.00124 3.05105 D30 -0.06360 0.00002 0.00012 0.00112 0.00124 -0.06236 D31 0.11073 -0.00003 0.00173 -0.00102 0.00071 0.11144 D32 -3.04532 0.00001 -0.00029 0.00092 0.00063 -3.04468 D33 -3.05749 -0.00003 0.00306 -0.00235 0.00072 -3.05677 D34 0.06965 0.00001 0.00105 -0.00041 0.00064 0.07029 D35 -0.64428 0.00002 0.00044 0.00033 0.00077 -0.64351 D36 2.53774 0.00002 0.00252 -0.00107 0.00144 2.53918 D37 2.52452 0.00002 -0.00094 0.00170 0.00076 2.52528 D38 -0.57664 0.00002 0.00114 0.00029 0.00143 -0.57521 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.012804 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-2.861199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190707 -0.052050 0.097993 2 6 0 -0.034721 -0.065155 1.553984 3 6 0 1.003534 0.084084 2.422947 4 6 0 2.343197 0.202846 1.942688 5 6 0 2.605295 0.154674 0.534148 6 6 0 1.590906 -0.033298 -0.351666 7 1 0 1.808609 -0.158650 -1.408843 8 7 0 3.983184 0.269581 -0.032445 9 8 0 4.738435 1.041197 0.536503 10 8 0 4.197551 -0.389864 -1.036990 11 17 0 3.572413 0.305069 3.086522 12 1 0 0.840176 0.092018 3.495460 13 1 0 -1.053036 -0.181772 1.912258 14 7 0 -0.649369 -1.212274 -0.658510 15 8 0 -0.239717 -1.500160 -1.757691 16 8 0 -1.614447 -1.616080 -0.054238 17 1 0 -0.321760 0.830632 -0.332166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473397 0.000000 3 C 2.466705 1.362110 0.000000 4 C 2.846241 2.424337 1.428093 0.000000 5 C 2.462357 2.838675 2.477536 1.433528 0.000000 6 C 1.470749 2.505031 2.838532 2.426060 1.359774 7 H 2.213487 3.490695 3.922969 3.413096 2.123227 8 N 3.808326 4.332709 3.865446 2.568105 1.494259 9 O 4.697799 5.004228 4.292345 2.901268 2.310025 10 O 4.178170 4.972998 4.732604 3.559272 2.302233 11 Cl 4.527115 3.936642 2.662386 1.682194 2.733596 12 H 3.461986 2.135293 1.084911 2.163898 3.448034 13 H 2.203471 1.085783 2.135642 3.418078 3.923744 14 N 1.619921 2.566866 3.729345 4.210017 3.726099 15 O 2.392875 3.615031 4.640392 4.823326 4.010623 16 O 2.393312 2.736289 3.985076 4.791570 4.613891 17 H 1.107604 2.107697 3.147124 3.559645 3.126511 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 N 2.432413 2.608952 0.000000 9 O 3.442430 3.715896 1.220449 0.000000 10 O 2.718714 2.428740 1.220628 2.194623 0.000000 11 Cl 3.982712 4.851221 3.146100 2.898981 4.228130 12 H 3.921693 5.005286 4.728228 4.985258 5.661032 13 H 3.483938 4.383978 5.417481 6.076964 6.025781 14 N 2.550092 2.777549 4.903917 5.961092 4.930744 15 O 2.734917 2.473253 4.892990 6.041839 4.630498 16 O 3.587192 3.959339 5.906747 6.911527 6.020691 17 H 2.098821 2.583870 4.351684 5.138531 4.733979 11 12 13 14 15 11 Cl 0.000000 12 H 2.770873 0.000000 13 H 4.796945 2.483091 0.000000 14 N 5.843888 4.601672 2.798880 0.000000 15 O 6.423206 5.594354 3.983486 1.207846 0.000000 16 O 6.360715 4.641457 2.497905 1.208130 2.192047 17 H 5.208476 4.067723 2.568495 2.094587 2.733395 16 17 16 O 0.000000 17 H 2.781130 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618481 -0.176356 0.618457 2 6 0 -1.252593 -1.586509 0.398242 3 6 0 0.036440 -1.941191 0.137592 4 6 0 1.054856 -0.947184 0.018309 5 6 0 0.721646 0.439575 0.162787 6 6 0 -0.564364 0.822082 0.383808 7 1 0 -0.822080 1.877534 0.402110 8 7 0 1.738744 1.528030 0.046223 9 8 0 2.844858 1.284495 0.500864 10 8 0 1.343117 2.568823 -0.453937 11 17 0 2.604076 -1.466259 -0.382011 12 1 0 0.313437 -2.979925 -0.008476 13 1 0 -2.037029 -2.334260 0.464986 14 7 0 -2.984856 0.225646 -0.153267 15 8 0 -3.138487 1.410834 -0.328255 16 8 0 -3.710621 -0.703350 -0.417483 17 1 0 -1.976812 -0.061591 1.660193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1908640 0.4804272 0.3564204 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.1218870134 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000013 -0.000066 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) = -1101.08230980 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0065 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 0.000083678 -0.000257874 -0.000031362 2 6 -0.000165926 0.000005137 0.000020525 3 6 0.000110658 0.000085165 0.000023030 4 6 -0.000084436 -0.000102197 0.000091610 5 6 0.000050773 -0.000004492 0.000047732 6 6 -0.000357652 0.000081650 -0.000068437 7 1 0.000058903 0.000001653 -0.000008701 8 7 0.000203579 0.000147489 -0.000033056 9 8 -0.000050450 -0.000051882 0.000049811 10 8 -0.000008091 -0.000072425 -0.000048365 11 17 0.000055887 0.000021232 -0.000039305 12 1 -0.000020745 0.000034512 -0.000005292 13 1 0.000034993 -0.000046282 -0.000020695 14 7 0.000344823 0.000203439 0.000242733 15 8 -0.000080337 -0.000078025 -0.000159402 16 8 -0.000196603 -0.000049892 -0.000045034 17 1 0.000020944 0.000082790 -0.000015791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357652 RMS 0.000116673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178176 RMS 0.000059312 Search for a local minimum. Step number 17 out of a maximum of 92 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= -3.25D-06 DEPred=-2.86D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 9.0851D-01 6.0030D-02 Trust test= 1.13D+00 RLast= 2.00D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00124 0.00393 0.00461 0.01190 0.01437 Eigenvalues --- 0.01709 0.02015 0.02373 0.02790 0.03159 Eigenvalues --- 0.03758 0.04651 0.06875 0.07456 0.10783 Eigenvalues --- 0.12309 0.15093 0.15759 0.16202 0.16499 Eigenvalues --- 0.20592 0.22280 0.24161 0.24459 0.24848 Eigenvalues --- 0.25354 0.27449 0.29736 0.30714 0.31161 Eigenvalues --- 0.32013 0.32395 0.33225 0.33307 0.34681 Eigenvalues --- 0.37420 0.38658 0.47186 0.52404 0.57705 Eigenvalues --- 0.59007 0.93527 0.94107 0.96062 0.97922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-2.15790463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38774 0.03100 -0.36385 -0.09679 0.00419 RFO-DIIS coefs: 0.03771 Iteration 1 RMS(Cart)= 0.00252456 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78432 0.00005 0.00026 0.00002 0.00027 2.78459 R2 2.77931 -0.00012 0.00051 -0.00034 0.00017 2.77948 R3 3.06121 -0.00011 -0.00327 0.00053 -0.00273 3.05847 R4 2.09307 0.00006 0.00019 0.00012 0.00031 2.09338 R5 2.57402 0.00011 0.00000 0.00010 0.00010 2.57412 R6 2.05183 -0.00003 0.00006 -0.00009 -0.00003 2.05180 R7 2.69870 -0.00001 -0.00051 0.00020 -0.00031 2.69840 R8 2.05018 -0.00000 0.00001 0.00000 0.00002 2.05020 R9 2.70897 0.00003 0.00058 -0.00018 0.00040 2.70938 R10 3.17889 0.00002 -0.00021 0.00013 -0.00008 3.17881 R11 2.56960 0.00015 -0.00039 0.00045 0.00006 2.56966 R12 2.82374 0.00015 -0.00051 0.00058 0.00006 2.82380 R13 2.05340 0.00002 -0.00006 0.00007 0.00001 2.05342 R14 2.30631 -0.00004 0.00018 -0.00012 0.00006 2.30638 R15 2.30665 0.00008 -0.00021 0.00012 -0.00008 2.30657 R16 2.28250 0.00014 -0.00010 0.00022 0.00012 2.28261 R17 2.28304 0.00015 0.00020 0.00010 0.00030 2.28333 A1 2.03521 0.00004 -0.00042 0.00033 -0.00009 2.03511 A2 1.95602 0.00000 -0.00016 0.00058 0.00042 1.95644 A3 1.89661 -0.00002 -0.00109 -0.00001 -0.00110 1.89551 A4 1.93914 0.00000 0.00166 -0.00037 0.00129 1.94043 A5 1.88766 -0.00005 -0.00072 -0.00046 -0.00118 1.88648 A6 1.72083 0.00001 0.00080 -0.00020 0.00060 1.72143 A7 2.10926 -0.00003 0.00017 -0.00027 -0.00009 2.10917 A8 2.06067 0.00000 -0.00033 0.00017 -0.00015 2.06052 A9 2.11313 0.00003 0.00015 0.00009 0.00024 2.11338 A10 2.10553 -0.00000 0.00018 -0.00002 0.00016 2.10569 A11 2.11378 -0.00002 -0.00033 0.00002 -0.00031 2.11347 A12 2.06359 0.00002 0.00013 -0.00000 0.00013 2.06373 A13 2.09341 0.00001 -0.00025 0.00020 -0.00005 2.09337 A14 2.05089 0.00010 0.00002 0.00008 0.00010 2.05099 A15 2.13714 -0.00011 0.00020 -0.00023 -0.00003 2.13712 A16 2.10405 -0.00003 0.00018 -0.00019 -0.00001 2.10404 A17 2.13955 -0.00007 -0.00007 0.00004 -0.00003 2.13952 A18 2.03926 0.00010 -0.00010 0.00016 0.00005 2.03932 A19 2.10925 0.00001 0.00002 -0.00002 -0.00000 2.10924 A20 2.07913 0.00005 -0.00001 0.00026 0.00025 2.07937 A21 2.09472 -0.00006 -0.00001 -0.00023 -0.00024 2.09448 A22 2.02917 -0.00006 -0.00007 0.00003 -0.00004 2.02913 A23 2.01801 -0.00000 0.00038 -0.00026 0.00012 2.01813 A24 2.23514 0.00007 -0.00034 0.00026 -0.00008 2.23506 A25 2.00403 0.00011 0.00039 0.00008 0.00047 2.00450 A26 2.00432 0.00006 -0.00037 0.00044 0.00007 2.00439 A27 2.27370 -0.00018 0.00001 -0.00056 -0.00055 2.27315 D1 0.12353 -0.00001 0.00044 0.00070 0.00114 0.12467 D2 -3.03415 -0.00001 0.00035 0.00048 0.00083 -3.03332 D3 2.38584 0.00003 0.00230 0.00104 0.00334 2.38918 D4 -0.77184 0.00003 0.00221 0.00082 0.00304 -0.76881 D5 -2.01426 0.00004 0.00258 0.00108 0.00367 -2.01059 D6 1.11124 0.00003 0.00250 0.00086 0.00336 1.11460 D7 -0.15759 0.00003 -0.00108 0.00040 -0.00067 -0.15826 D8 2.99840 0.00002 -0.00117 0.00031 -0.00086 2.99754 D9 -2.42790 -0.00001 -0.00207 -0.00038 -0.00246 -2.43035 D10 0.72810 -0.00002 -0.00216 -0.00048 -0.00264 0.72545 D11 1.98486 0.00000 -0.00341 0.00025 -0.00316 1.98170 D12 -1.14233 -0.00001 -0.00350 0.00015 -0.00334 -1.14567 D13 -2.79578 -0.00006 0.00548 -0.00033 0.00515 -2.79063 D14 0.39166 0.00004 0.00498 0.00042 0.00540 0.39706 D15 -0.48461 -0.00000 0.00624 0.00032 0.00656 -0.47805 D16 2.70283 0.00010 0.00573 0.00107 0.00680 2.70963 D17 1.49349 -0.00005 0.00636 -0.00041 0.00595 1.49944 D18 -1.60226 0.00005 0.00585 0.00034 0.00620 -1.59607 D19 -0.04438 -0.00002 0.00095 -0.00164 -0.00069 -0.04508 D20 3.12321 -0.00002 0.00129 -0.00143 -0.00014 3.12307 D21 3.11378 -0.00002 0.00104 -0.00141 -0.00037 3.11341 D22 -0.00181 -0.00002 0.00139 -0.00120 0.00018 -0.00162 D23 -0.00866 0.00004 -0.00179 0.00154 -0.00025 -0.00891 D24 -3.08845 0.00000 -0.00140 0.00074 -0.00066 -3.08911 D25 3.10766 0.00004 -0.00213 0.00134 -0.00079 3.10687 D26 0.02787 -0.00000 -0.00175 0.00054 -0.00120 0.02666 D27 -0.02559 -0.00002 0.00113 -0.00041 0.00072 -0.02487 D28 -3.13899 -0.00003 0.00066 -0.00054 0.00012 -3.13887 D29 3.05105 0.00003 0.00072 0.00044 0.00116 3.05220 D30 -0.06236 0.00002 0.00025 0.00031 0.00056 -0.06180 D31 0.11144 -0.00002 0.00033 -0.00055 -0.00022 0.11122 D32 -3.04468 -0.00001 0.00042 -0.00045 -0.00003 -3.04471 D33 -3.05677 -0.00001 0.00077 -0.00043 0.00034 -3.05643 D34 0.07029 -0.00000 0.00086 -0.00033 0.00053 0.07083 D35 -0.64351 0.00006 0.00151 0.00007 0.00159 -0.64192 D36 2.53918 -0.00002 0.00236 -0.00062 0.00174 2.54093 D37 2.52528 0.00005 0.00106 -0.00004 0.00101 2.52630 D38 -0.57521 -0.00003 0.00191 -0.00074 0.00117 -0.57404 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012628 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-1.048690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190904 -0.053850 0.098089 2 6 0 -0.034330 -0.067195 1.554254 3 6 0 1.003952 0.083594 2.423004 4 6 0 2.343348 0.203398 1.942740 5 6 0 2.605508 0.154346 0.534025 6 6 0 1.591158 -0.034615 -0.351669 7 1 0 1.809152 -0.160565 -1.408723 8 7 0 3.983324 0.270125 -0.032659 9 8 0 4.738348 1.041661 0.536771 10 8 0 4.197888 -0.388367 -1.037734 11 17 0 3.572449 0.308495 3.086375 12 1 0 0.840485 0.091456 3.495509 13 1 0 -1.052501 -0.184960 1.912509 14 7 0 -0.650466 -1.210917 -0.658714 15 8 0 -0.238282 -1.503030 -1.755899 16 8 0 -1.619819 -1.609398 -0.057440 17 1 0 -0.320162 0.830619 -0.330487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473542 0.000000 3 C 2.466814 1.362165 0.000000 4 C 2.846389 2.424354 1.427931 0.000000 5 C 2.462459 2.838784 2.477546 1.433741 0.000000 6 C 1.470838 2.505158 2.838591 2.426264 1.359804 7 H 2.213729 3.490899 3.923021 3.413230 2.123116 8 N 3.808479 4.332854 3.865454 2.568303 1.494293 9 O 4.698068 5.004327 4.292026 2.900942 2.310052 10 O 4.178268 4.973251 4.732937 3.559879 2.302312 11 Cl 4.527250 3.936672 2.662296 1.682152 2.733720 12 H 3.462013 2.135168 1.084919 2.163843 3.448137 13 H 2.203490 1.085767 2.135820 3.418117 3.923823 14 N 1.618474 2.566116 3.729590 4.210792 3.726652 15 O 2.391985 3.613908 4.639370 4.822513 4.009712 16 O 2.392203 2.736736 3.987856 4.795168 4.616710 17 H 1.107768 2.107136 3.145320 3.557422 3.124784 6 7 8 9 10 6 C 0.000000 7 H 1.086622 0.000000 8 N 2.432508 2.608845 0.000000 9 O 3.442746 3.716246 1.220483 0.000000 10 O 2.718615 2.428083 1.220585 2.194572 0.000000 11 Cl 3.982887 4.851303 3.146214 2.897815 4.229074 12 H 3.921758 5.005329 4.728353 4.985013 5.661509 13 H 3.483970 4.384090 5.417594 6.077104 6.025936 14 N 2.550067 2.777674 4.904839 5.961763 4.932219 15 O 2.734036 2.472798 4.892401 6.041410 4.630101 16 O 3.588437 3.960167 5.910028 6.914296 6.024750 17 H 2.098148 2.584379 4.350040 5.136653 4.732748 11 12 13 14 15 11 Cl 0.000000 12 H 2.770942 0.000000 13 H 4.797043 2.483081 0.000000 14 N 5.845281 4.601812 2.797394 0.000000 15 O 6.422687 5.593157 3.982145 1.207908 0.000000 16 O 6.365652 4.644292 2.496312 1.208288 2.191967 17 H 5.205764 4.065921 2.568804 2.093969 2.735767 16 17 16 O 0.000000 17 H 2.778011 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618741 -0.176349 0.615888 2 6 0 -1.252896 -1.586494 0.394586 3 6 0 0.036460 -1.941110 0.135160 4 6 0 1.055071 -0.947356 0.017384 5 6 0 0.721793 0.439612 0.161805 6 6 0 -0.564355 0.822151 0.382156 7 1 0 -0.821796 1.877679 0.400379 8 7 0 1.739186 1.527984 0.046608 9 8 0 2.845268 1.283528 0.500924 10 8 0 1.343907 2.569600 -0.452008 11 17 0 2.604848 -1.466486 -0.380525 12 1 0 0.313184 -2.979838 -0.011527 13 1 0 -2.037646 -2.334021 0.459866 14 7 0 -2.985449 0.225770 -0.152140 15 8 0 -3.137172 1.410615 -0.331480 16 8 0 -3.714715 -0.702433 -0.410155 17 1 0 -1.974615 -0.063043 1.658801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1915049 0.4802386 0.3562512 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.1143567840 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000013 0.000066 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) = -1101.08231112 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0065 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 0.000114129 -0.000064002 0.000039535 2 6 -0.000112426 -0.000012626 -0.000019373 3 6 -0.000011834 0.000035492 0.000059688 4 6 0.000006325 -0.000065260 -0.000048896 5 6 -0.000035066 0.000027331 0.000114951 6 6 -0.000246531 -0.000022812 -0.000033202 7 1 0.000031872 0.000022506 -0.000010119 8 7 0.000222618 0.000216331 -0.000004844 9 8 -0.000067740 -0.000073774 0.000021463 10 8 -0.000019672 -0.000110028 -0.000069094 11 17 0.000043975 -0.000007368 -0.000010022 12 1 -0.000005473 0.000051511 -0.000005182 13 1 0.000021604 -0.000042019 -0.000015179 14 7 0.000207899 0.000087393 0.000231292 15 8 -0.000044106 -0.000084248 -0.000216424 16 8 -0.000125411 -0.000014854 -0.000031466 17 1 0.000019837 0.000056429 -0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246531 RMS 0.000092343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202219 RMS 0.000050611 Search for a local minimum. Step number 18 out of a maximum of 92 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= -1.32D-06 DEPred=-1.05D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 9.0851D-01 5.4400D-02 Trust test= 1.26D+00 RLast= 1.81D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00114 0.00327 0.00480 0.01178 0.01453 Eigenvalues --- 0.01727 0.02010 0.02562 0.02878 0.03010 Eigenvalues --- 0.03663 0.04744 0.06753 0.07221 0.10893 Eigenvalues --- 0.12644 0.15146 0.15843 0.16177 0.16656 Eigenvalues --- 0.20746 0.22277 0.24126 0.24503 0.25066 Eigenvalues --- 0.25373 0.27687 0.29560 0.30826 0.31246 Eigenvalues --- 0.32073 0.32638 0.33232 0.33258 0.34674 Eigenvalues --- 0.35090 0.39318 0.46825 0.53033 0.55688 Eigenvalues --- 0.59239 0.93506 0.94349 0.96287 0.99822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-1.21792940D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13222 -1.12273 -0.29290 0.20679 0.06635 RFO-DIIS coefs: 0.04336 -0.03309 Iteration 1 RMS(Cart)= 0.00227967 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78459 0.00001 0.00020 -0.00012 0.00008 2.78467 R2 2.77948 -0.00012 -0.00005 -0.00023 -0.00028 2.77920 R3 3.05847 -0.00000 -0.00208 0.00019 -0.00189 3.05658 R4 2.09338 0.00004 0.00032 -0.00001 0.00031 2.09369 R5 2.57412 0.00007 0.00016 0.00000 0.00016 2.57428 R6 2.05180 -0.00002 -0.00006 0.00002 -0.00004 2.05176 R7 2.69840 0.00007 -0.00023 0.00018 -0.00004 2.69836 R8 2.05020 -0.00000 0.00001 -0.00002 -0.00001 2.05019 R9 2.70938 -0.00004 0.00031 -0.00010 0.00021 2.70959 R10 3.17881 0.00002 -0.00002 0.00003 0.00001 3.17882 R11 2.56966 0.00008 0.00029 -0.00017 0.00012 2.56978 R12 2.82380 0.00015 0.00030 0.00016 0.00046 2.82427 R13 2.05342 0.00001 0.00004 -0.00001 0.00003 2.05345 R14 2.30638 -0.00008 0.00001 -0.00010 -0.00008 2.30629 R15 2.30657 0.00011 -0.00003 0.00007 0.00004 2.30661 R16 2.28261 0.00020 0.00017 0.00013 0.00030 2.28292 R17 2.28333 0.00009 0.00029 -0.00001 0.00028 2.28361 A1 2.03511 0.00005 0.00004 0.00018 0.00023 2.03534 A2 1.95644 -0.00001 0.00048 -0.00026 0.00022 1.95666 A3 1.89551 -0.00002 -0.00093 -0.00010 -0.00102 1.89448 A4 1.94043 -0.00002 0.00104 0.00008 0.00113 1.94156 A5 1.88648 -0.00003 -0.00118 0.00004 -0.00114 1.88534 A6 1.72143 0.00002 0.00043 0.00002 0.00045 1.72188 A7 2.10917 -0.00003 -0.00018 -0.00006 -0.00024 2.10893 A8 2.06052 0.00000 -0.00008 -0.00004 -0.00012 2.06041 A9 2.11338 0.00003 0.00025 0.00010 0.00036 2.11373 A10 2.10569 -0.00002 0.00015 -0.00014 0.00001 2.10570 A11 2.11347 0.00001 -0.00028 0.00017 -0.00011 2.11336 A12 2.06373 0.00001 0.00012 -0.00003 0.00009 2.06382 A13 2.09337 0.00001 0.00001 0.00003 0.00005 2.09341 A14 2.05099 0.00005 0.00010 0.00004 0.00014 2.05112 A15 2.13712 -0.00006 -0.00008 -0.00009 -0.00017 2.13695 A16 2.10404 -0.00002 -0.00011 0.00005 -0.00006 2.10398 A17 2.13952 -0.00002 0.00004 -0.00001 0.00003 2.13955 A18 2.03932 0.00003 0.00008 -0.00005 0.00003 2.03934 A19 2.10924 0.00001 0.00000 -0.00011 -0.00011 2.10914 A20 2.07937 0.00003 0.00036 -0.00001 0.00035 2.07973 A21 2.09448 -0.00004 -0.00036 0.00011 -0.00025 2.09423 A22 2.02913 -0.00003 -0.00003 0.00002 -0.00001 2.02911 A23 2.01813 -0.00005 -0.00005 -0.00015 -0.00019 2.01793 A24 2.23506 0.00008 0.00009 0.00014 0.00023 2.23529 A25 2.00450 0.00012 0.00050 0.00025 0.00075 2.00526 A26 2.00439 0.00000 0.00021 -0.00044 -0.00023 2.00415 A27 2.27315 -0.00013 -0.00075 0.00018 -0.00057 2.27258 D1 0.12467 0.00000 0.00129 0.00033 0.00162 0.12629 D2 -3.03332 0.00000 0.00097 0.00047 0.00144 -3.03188 D3 2.38918 0.00002 0.00334 0.00037 0.00371 2.39289 D4 -0.76881 0.00001 0.00301 0.00051 0.00352 -0.76529 D5 -2.01059 0.00003 0.00358 0.00022 0.00380 -2.00679 D6 1.11460 0.00002 0.00325 0.00036 0.00361 1.11821 D7 -0.15826 0.00001 -0.00056 -0.00035 -0.00091 -0.15917 D8 2.99754 0.00001 -0.00092 0.00047 -0.00045 2.99709 D9 -2.43035 -0.00000 -0.00232 -0.00023 -0.00255 -2.43290 D10 0.72545 0.00000 -0.00268 0.00059 -0.00209 0.72336 D11 1.98170 -0.00000 -0.00270 -0.00032 -0.00302 1.97868 D12 -1.14567 0.00000 -0.00306 0.00051 -0.00256 -1.14823 D13 -2.79063 -0.00006 0.00422 -0.00020 0.00402 -2.78661 D14 0.39706 0.00003 0.00493 0.00005 0.00499 0.40204 D15 -0.47805 -0.00001 0.00566 -0.00010 0.00556 -0.47249 D16 2.70963 0.00007 0.00637 0.00015 0.00652 2.71616 D17 1.49944 -0.00004 0.00489 -0.00001 0.00487 1.50431 D18 -1.59607 0.00004 0.00560 0.00024 0.00584 -1.59023 D19 -0.04508 -0.00002 -0.00124 -0.00033 -0.00157 -0.04664 D20 3.12307 -0.00002 -0.00062 -0.00037 -0.00099 3.12208 D21 3.11341 -0.00002 -0.00090 -0.00047 -0.00137 3.11204 D22 -0.00162 -0.00002 -0.00029 -0.00051 -0.00079 -0.00242 D23 -0.00891 0.00003 0.00043 0.00036 0.00079 -0.00812 D24 -3.08911 0.00002 -0.00019 0.00077 0.00059 -3.08853 D25 3.10687 0.00003 -0.00018 0.00040 0.00023 3.10709 D26 0.02666 0.00002 -0.00079 0.00082 0.00002 0.02668 D27 -0.02487 -0.00002 0.00033 -0.00039 -0.00006 -0.02493 D28 -3.13887 -0.00001 0.00001 0.00014 0.00016 -3.13871 D29 3.05220 0.00000 0.00099 -0.00082 0.00017 3.05237 D30 -0.06180 0.00001 0.00067 -0.00029 0.00038 -0.06141 D31 0.11122 -0.00000 -0.00023 0.00038 0.00015 0.11137 D32 -3.04471 -0.00001 0.00015 -0.00045 -0.00031 -3.04502 D33 -3.05643 -0.00001 0.00007 -0.00012 -0.00005 -3.05648 D34 0.07083 -0.00001 0.00044 -0.00095 -0.00051 0.07031 D35 -0.64192 0.00004 0.00131 -0.00015 0.00115 -0.64077 D36 2.54093 -0.00004 0.00105 -0.00040 0.00065 2.54157 D37 2.52630 0.00005 0.00101 0.00036 0.00137 2.52766 D38 -0.57404 -0.00004 0.00075 0.00011 0.00086 -0.57318 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011573 0.001800 NO RMS Displacement 0.002280 0.001200 NO Predicted change in Energy=-5.666587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191298 -0.055538 0.098339 2 6 0 -0.034021 -0.069318 1.554531 3 6 0 1.004174 0.083556 2.423155 4 6 0 2.343440 0.204061 1.942768 5 6 0 2.605645 0.154503 0.533964 6 6 0 1.591330 -0.035686 -0.351604 7 1 0 1.809592 -0.161696 -1.408610 8 7 0 3.983606 0.270793 -0.032906 9 8 0 4.738573 1.042044 0.536890 10 8 0 4.198071 -0.387590 -1.038100 11 17 0 3.572660 0.310902 3.086121 12 1 0 0.840640 0.092036 3.495642 13 1 0 -1.052027 -0.188911 1.912587 14 7 0 -0.651349 -1.209934 -0.658986 15 8 0 -0.237479 -1.505663 -1.754742 16 8 0 -1.624590 -1.603273 -0.060320 17 1 0 -0.318604 0.830513 -0.328775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473586 0.000000 3 C 2.466756 1.362250 0.000000 4 C 2.846230 2.424413 1.427909 0.000000 5 C 2.462307 2.838923 2.477657 1.433854 0.000000 6 C 1.470691 2.505244 2.838707 2.426374 1.359867 7 H 2.213830 3.491081 3.923171 3.413284 2.123034 8 N 3.808584 4.333238 3.865787 2.568636 1.494538 9 O 4.698374 5.004835 4.292136 2.900927 2.310221 10 O 4.178035 4.973292 4.733206 3.560237 2.302406 11 Cl 4.527110 3.936811 2.662392 1.682157 2.733694 12 H 3.461948 2.135176 1.084916 2.163879 3.448286 13 H 2.203438 1.085746 2.136091 3.418265 3.923913 14 N 1.617475 2.565494 3.730076 4.211564 3.727308 15 O 2.391782 3.613277 4.639196 4.822435 4.009698 16 O 2.391256 2.736910 3.990419 4.798341 4.619289 17 H 1.107932 2.106544 3.143375 3.555113 3.122906 6 7 8 9 10 6 C 0.000000 7 H 1.086637 0.000000 8 N 2.432793 2.608820 0.000000 9 O 3.443264 3.716569 1.220439 0.000000 10 O 2.718495 2.427578 1.220606 2.194673 0.000000 11 Cl 3.982932 4.851223 3.146238 2.896982 4.229448 12 H 3.921880 5.005490 4.728725 4.985039 5.661908 13 H 3.483873 4.384057 5.417921 6.077734 6.025741 14 N 2.550089 2.777944 4.905847 5.962616 4.933240 15 O 2.733893 2.473167 4.892655 6.041811 4.630094 16 O 3.589473 3.961015 5.913098 6.916950 6.028044 17 H 2.097301 2.584520 4.348544 5.135092 4.731519 11 12 13 14 15 11 Cl 0.000000 12 H 2.771199 0.000000 13 H 4.797367 2.483382 0.000000 14 N 5.846454 4.602400 2.795714 0.000000 15 O 6.422696 5.592988 3.980782 1.208067 0.000000 16 O 6.369895 4.647181 2.494115 1.208434 2.191955 17 H 5.203215 4.063910 2.569209 2.093605 2.738190 16 17 16 O 0.000000 17 H 2.775064 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618750 -0.176406 0.613455 2 6 0 -1.253283 -1.586530 0.391104 3 6 0 0.036504 -1.941254 0.133524 4 6 0 1.055285 -0.947569 0.016905 5 6 0 0.722047 0.439509 0.161486 6 6 0 -0.564325 0.822095 0.380833 7 1 0 -0.821393 1.877723 0.399412 8 7 0 1.739782 1.527997 0.047252 9 8 0 2.845851 1.282855 0.501110 10 8 0 1.344528 2.569950 -0.450733 11 17 0 2.605489 -1.466527 -0.379585 12 1 0 0.313204 -2.980004 -0.013031 13 1 0 -2.038595 -2.333614 0.454311 14 7 0 -2.985963 0.225997 -0.151415 15 8 0 -3.136558 1.410603 -0.334322 16 8 0 -3.718269 -0.701621 -0.403537 17 1 0 -1.972542 -0.064460 1.657396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1920594 0.4800335 0.3560895 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.0868959571 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000042 -0.000017 0.000057 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) = -1101.08231201 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0065 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 0.000022105 0.000016974 0.000021182 2 6 -0.000004773 -0.000011148 0.000005403 3 6 -0.000068091 0.000001979 0.000032537 4 6 0.000042835 -0.000021472 -0.000116487 5 6 -0.000063916 0.000016361 0.000103793 6 6 -0.000019825 -0.000043723 -0.000007982 7 1 -0.000001421 0.000016322 -0.000007717 8 7 0.000097165 0.000125621 0.000038046 9 8 -0.000034997 -0.000050968 -0.000028878 10 8 0.000000628 -0.000050374 -0.000041511 11 17 0.000013407 -0.000016768 0.000015322 12 1 0.000005770 0.000030119 0.000000268 13 1 0.000006086 -0.000011362 -0.000004557 14 7 0.000032284 0.000031277 0.000074318 15 8 -0.000002994 -0.000031906 -0.000068025 16 8 -0.000030455 -0.000018181 -0.000020344 17 1 0.000006192 0.000017248 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125621 RMS 0.000042800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071860 RMS 0.000021793 Search for a local minimum. Step number 19 out of a maximum of 92 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= -8.84D-07 DEPred=-5.67D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.67D-02 DXMaxT set to 5.40D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00112 0.00337 0.00482 0.01156 0.01437 Eigenvalues --- 0.01693 0.01986 0.02497 0.02765 0.02984 Eigenvalues --- 0.03638 0.04708 0.06769 0.07223 0.10615 Eigenvalues --- 0.12478 0.15495 0.15816 0.16222 0.16656 Eigenvalues --- 0.20123 0.22388 0.23934 0.24595 0.24905 Eigenvalues --- 0.25322 0.27897 0.29108 0.30350 0.30882 Eigenvalues --- 0.31699 0.32135 0.32999 0.33260 0.33543 Eigenvalues --- 0.34692 0.39537 0.48212 0.51801 0.56677 Eigenvalues --- 0.59833 0.92620 0.94416 0.94986 0.96788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.09394693D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.48378 -0.51180 -0.18210 0.28612 -0.02776 RFO-DIIS coefs: -0.03644 -0.01179 0.00000 Iteration 1 RMS(Cart)= 0.00057588 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78467 -0.00000 -0.00001 0.00002 0.00000 2.78468 R2 2.77920 -0.00002 -0.00020 0.00016 -0.00004 2.77916 R3 3.05658 0.00002 -0.00016 -0.00006 -0.00022 3.05636 R4 2.09369 0.00001 0.00007 0.00001 0.00008 2.09377 R5 2.57428 -0.00001 0.00004 -0.00004 0.00000 2.57428 R6 2.05176 -0.00001 -0.00002 0.00001 -0.00001 2.05175 R7 2.69836 0.00006 0.00012 0.00001 0.00013 2.69849 R8 2.05019 -0.00000 -0.00001 0.00000 -0.00000 2.05019 R9 2.70959 -0.00007 -0.00005 -0.00012 -0.00018 2.70941 R10 3.17882 0.00002 0.00005 0.00003 0.00008 3.17890 R11 2.56978 0.00001 0.00007 -0.00003 0.00004 2.56982 R12 2.82427 0.00007 0.00027 0.00003 0.00030 2.82457 R13 2.05345 0.00001 0.00002 -0.00001 0.00001 2.05346 R14 2.30629 -0.00007 -0.00008 -0.00004 -0.00012 2.30618 R15 2.30661 0.00006 0.00006 0.00001 0.00008 2.30669 R16 2.28292 0.00007 0.00017 -0.00005 0.00012 2.28303 R17 2.28361 0.00002 0.00007 -0.00002 0.00005 2.28366 A1 2.03534 0.00002 0.00018 -0.00007 0.00011 2.03545 A2 1.95666 0.00001 0.00003 0.00009 0.00012 1.95678 A3 1.89448 -0.00001 -0.00015 -0.00011 -0.00026 1.89422 A4 1.94156 -0.00002 0.00003 0.00007 0.00011 1.94166 A5 1.88534 -0.00001 -0.00023 -0.00004 -0.00027 1.88506 A6 1.72188 0.00001 0.00009 0.00007 0.00016 1.72204 A7 2.10893 -0.00001 -0.00013 0.00004 -0.00009 2.10884 A8 2.06041 0.00000 0.00001 -0.00004 -0.00003 2.06038 A9 2.11373 0.00001 0.00012 -0.00000 0.00011 2.11385 A10 2.10570 -0.00002 -0.00006 -0.00001 -0.00007 2.10563 A11 2.11336 0.00002 0.00005 0.00005 0.00010 2.11346 A12 2.06382 -0.00000 0.00001 -0.00004 -0.00003 2.06378 A13 2.09341 0.00002 0.00008 0.00002 0.00010 2.09351 A14 2.05112 -0.00001 0.00006 -0.00007 -0.00001 2.05111 A15 2.13695 -0.00000 -0.00013 0.00005 -0.00008 2.13686 A16 2.10398 -0.00000 -0.00005 0.00003 -0.00002 2.10396 A17 2.13955 0.00002 0.00000 0.00003 0.00003 2.13958 A18 2.03934 -0.00001 0.00004 -0.00006 -0.00002 2.03933 A19 2.10914 0.00000 -0.00007 -0.00000 -0.00008 2.10906 A20 2.07973 -0.00000 0.00010 -0.00007 0.00004 2.07976 A21 2.09423 0.00000 -0.00004 0.00007 0.00003 2.09426 A22 2.02911 0.00002 0.00002 0.00006 0.00008 2.02919 A23 2.01793 -0.00003 -0.00014 -0.00002 -0.00016 2.01777 A24 2.23529 0.00001 0.00014 -0.00005 0.00009 2.23537 A25 2.00526 0.00002 0.00018 -0.00003 0.00016 2.00541 A26 2.00415 0.00003 -0.00009 0.00017 0.00008 2.00424 A27 2.27258 -0.00005 -0.00011 -0.00014 -0.00024 2.27234 D1 0.12629 0.00000 0.00065 -0.00013 0.00052 0.12681 D2 -3.03188 0.00000 0.00057 -0.00024 0.00033 -3.03155 D3 2.39289 -0.00000 0.00090 0.00000 0.00090 2.39379 D4 -0.76529 -0.00001 0.00082 -0.00011 0.00072 -0.76457 D5 -2.00679 0.00001 0.00094 0.00007 0.00101 -2.00578 D6 1.11821 0.00001 0.00087 -0.00004 0.00083 1.11904 D7 -0.15917 -0.00000 -0.00036 0.00009 -0.00026 -0.15944 D8 2.99709 0.00001 0.00007 0.00013 0.00021 2.99730 D9 -2.43290 -0.00001 -0.00060 -0.00005 -0.00065 -2.43355 D10 0.72336 0.00000 -0.00017 -0.00000 -0.00018 0.72319 D11 1.97868 -0.00001 -0.00061 -0.00014 -0.00075 1.97794 D12 -1.14823 0.00000 -0.00018 -0.00010 -0.00028 -1.14851 D13 -2.78661 -0.00001 0.00114 0.00006 0.00120 -2.78541 D14 0.40204 0.00000 0.00141 -0.00012 0.00129 0.40333 D15 -0.47249 0.00000 0.00145 0.00011 0.00156 -0.47093 D16 2.71616 0.00001 0.00172 -0.00007 0.00165 2.71780 D17 1.50431 -0.00001 0.00125 0.00011 0.00136 1.50567 D18 -1.59023 0.00001 0.00152 -0.00006 0.00146 -1.58877 D19 -0.04664 -0.00001 -0.00076 -0.00003 -0.00079 -0.04743 D20 3.12208 -0.00001 -0.00071 0.00001 -0.00070 3.12138 D21 3.11204 -0.00001 -0.00068 0.00009 -0.00059 3.11145 D22 -0.00242 -0.00001 -0.00063 0.00012 -0.00051 -0.00292 D23 -0.00812 0.00002 0.00059 0.00021 0.00080 -0.00732 D24 -3.08853 0.00001 0.00045 0.00029 0.00074 -3.08779 D25 3.10709 0.00002 0.00054 0.00018 0.00072 3.10781 D26 0.02668 0.00001 0.00040 0.00026 0.00065 0.02734 D27 -0.02493 -0.00001 -0.00029 -0.00025 -0.00054 -0.02546 D28 -3.13871 -0.00001 -0.00014 -0.00015 -0.00029 -3.13900 D29 3.05237 -0.00001 -0.00014 -0.00033 -0.00047 3.05190 D30 -0.06141 -0.00001 0.00001 -0.00024 -0.00022 -0.06164 D31 0.11137 0.00000 0.00018 0.00010 0.00028 0.11165 D32 -3.04502 -0.00001 -0.00025 0.00005 -0.00020 -3.04522 D33 -3.05648 0.00000 0.00004 0.00001 0.00004 -3.05644 D34 0.07031 -0.00001 -0.00039 -0.00004 -0.00043 0.06988 D35 -0.64077 0.00001 -0.00009 -0.00010 -0.00018 -0.64095 D36 2.54157 -0.00002 -0.00039 -0.00005 -0.00044 2.54114 D37 2.52766 0.00001 0.00006 -0.00000 0.00006 2.52772 D38 -0.57318 -0.00002 -0.00024 0.00005 -0.00020 -0.57338 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002277 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-9.558086D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191352 -0.055897 0.098501 2 6 0 -0.034003 -0.069786 1.554689 3 6 0 1.004152 0.083720 2.423250 4 6 0 2.343454 0.204035 1.942714 5 6 0 2.605626 0.154607 0.533994 6 6 0 1.591323 -0.035915 -0.351549 7 1 0 1.809537 -0.161646 -1.408607 8 7 0 3.983696 0.271087 -0.032992 9 8 0 4.738585 1.042460 0.536609 10 8 0 4.198152 -0.387666 -1.037995 11 17 0 3.572821 0.310609 3.085998 12 1 0 0.840700 0.092793 3.495744 13 1 0 -1.051976 -0.189794 1.912681 14 7 0 -0.651494 -1.209800 -0.659102 15 8 0 -0.236948 -1.506471 -1.754417 16 8 0 -1.625737 -1.602068 -0.061310 17 1 0 -0.318282 0.830531 -0.328256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473588 0.000000 3 C 2.466697 1.362251 0.000000 4 C 2.846090 2.424427 1.427978 0.000000 5 C 2.462252 2.838981 2.477707 1.433760 0.000000 6 C 1.470668 2.505310 2.838766 2.426298 1.359888 7 H 2.213838 3.491160 3.923261 3.413230 2.123081 8 N 3.808685 4.333455 3.865995 2.568716 1.494697 9 O 4.698473 5.005115 4.292387 2.901161 2.310369 10 O 4.178054 4.973348 4.733292 3.560146 2.302466 11 Cl 4.527007 3.936850 2.662475 1.682200 2.733592 12 H 3.461939 2.135236 1.084916 2.163919 3.448296 13 H 2.203416 1.085739 2.136154 3.418326 3.923957 14 N 1.617357 2.565501 3.730315 4.211661 3.727454 15 O 2.391843 3.613230 4.639174 4.822145 4.009518 16 O 2.391234 2.737327 3.991395 4.799229 4.620035 17 H 1.107973 2.106387 3.142824 3.554525 3.122433 6 7 8 9 10 6 C 0.000000 7 H 1.086644 0.000000 8 N 2.432936 2.608935 0.000000 9 O 3.443396 3.716592 1.220377 0.000000 10 O 2.718546 2.427739 1.220646 2.194700 0.000000 11 Cl 3.982856 4.851151 3.146185 2.897239 4.229177 12 H 3.921947 5.005601 4.728867 4.985163 5.661988 13 H 3.483884 4.384062 5.418122 6.078044 6.025735 14 N 2.550063 2.777959 4.906121 5.962830 4.933409 15 O 2.733706 2.473104 4.892530 6.041670 4.629805 16 O 3.589785 3.961204 5.913988 6.917777 6.028795 17 H 2.097109 2.584413 4.348239 5.134668 4.731375 11 12 13 14 15 11 Cl 0.000000 12 H 2.771248 0.000000 13 H 4.797481 2.483580 0.000000 14 N 5.846559 4.602840 2.795509 0.000000 15 O 6.422284 5.593136 3.980643 1.208129 0.000000 16 O 6.370941 4.648495 2.494065 1.208462 2.191914 17 H 5.202704 4.063309 2.569274 2.093667 2.739002 16 17 16 O 0.000000 17 H 2.774570 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618734 -0.176483 0.613011 2 6 0 -1.253414 -1.586626 0.390525 3 6 0 0.036483 -1.941423 0.133595 4 6 0 1.055248 -0.947634 0.016878 5 6 0 0.722134 0.439360 0.161616 6 6 0 -0.564297 0.822025 0.380614 7 1 0 -0.821281 1.877675 0.399510 8 7 0 1.740047 1.527928 0.047627 9 8 0 2.845978 1.282835 0.501681 10 8 0 1.344830 2.569770 -0.450716 11 17 0 2.605455 -1.466533 -0.379861 12 1 0 0.313370 -2.980195 -0.012444 13 1 0 -2.038890 -2.333565 0.453290 14 7 0 -2.986037 0.226168 -0.151317 15 8 0 -3.136065 1.410740 -0.335326 16 8 0 -3.719299 -0.701101 -0.402076 17 1 0 -1.972068 -0.064785 1.657177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921094 0.4799848 0.3560638 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.0715939235 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000004 0.000035 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) = -1101.08231215 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0065 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 -0.000004241 -0.000001858 -0.000006528 2 6 0.000006572 -0.000002472 0.000002495 3 6 -0.000023057 0.000001875 0.000011109 4 6 0.000016048 0.000000766 -0.000039469 5 6 -0.000026400 0.000000327 0.000027150 6 6 0.000017022 -0.000006656 0.000001141 7 1 -0.000003600 0.000002028 -0.000000045 8 7 0.000019596 0.000023407 0.000010891 9 8 -0.000010625 -0.000012825 -0.000012014 10 8 0.000000285 -0.000004050 -0.000007101 11 17 0.000000142 -0.000010124 0.000004826 12 1 0.000003437 0.000004017 -0.000000358 13 1 -0.000001864 -0.000001499 -0.000000659 14 7 -0.000002994 -0.000010022 0.000005116 15 8 0.000005377 0.000005341 -0.000007562 16 8 0.000004005 0.000010583 0.000007420 17 1 0.000000298 0.000001161 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039469 RMS 0.000011313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022133 RMS 0.000005864 Search for a local minimum. Step number 20 out of a maximum of 92 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= -1.39D-07 DEPred=-9.56D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.75D-03 DXMaxT set to 5.40D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 -1 1 0 Eigenvalues --- 0.00115 0.00334 0.00488 0.01160 0.01418 Eigenvalues --- 0.01729 0.01863 0.02066 0.02759 0.02873 Eigenvalues --- 0.03608 0.04728 0.06752 0.07241 0.10649 Eigenvalues --- 0.12542 0.15348 0.15718 0.16198 0.16890 Eigenvalues --- 0.19939 0.22248 0.23964 0.24658 0.24874 Eigenvalues --- 0.25360 0.27860 0.29744 0.30245 0.30922 Eigenvalues --- 0.31995 0.32183 0.32930 0.33272 0.33960 Eigenvalues --- 0.34701 0.38707 0.47454 0.50997 0.57071 Eigenvalues --- 0.59537 0.91215 0.93784 0.94328 0.96840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.08394324D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.11143 -0.03773 -0.17380 0.10010 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013930 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78468 -0.00000 -0.00002 0.00002 0.00000 2.78468 R2 2.77916 0.00000 -0.00004 0.00003 -0.00002 2.77914 R3 3.05636 -0.00001 0.00011 -0.00012 -0.00001 3.05636 R4 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 R5 2.57428 -0.00001 0.00000 -0.00001 -0.00001 2.57427 R6 2.05175 0.00000 -0.00000 0.00000 0.00000 2.05175 R7 2.69849 0.00002 0.00004 0.00000 0.00004 2.69853 R8 2.05019 -0.00000 -0.00000 -0.00000 -0.00000 2.05019 R9 2.70941 -0.00002 -0.00004 -0.00002 -0.00007 2.70935 R10 3.17890 0.00000 0.00002 0.00000 0.00002 3.17892 R11 2.56982 -0.00001 0.00001 -0.00001 -0.00000 2.56981 R12 2.82457 0.00001 0.00006 0.00002 0.00008 2.82464 R13 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 R14 2.30618 -0.00002 -0.00003 -0.00001 -0.00004 2.30614 R15 2.30669 0.00001 0.00002 -0.00000 0.00002 2.30671 R16 2.28303 0.00001 0.00002 -0.00001 0.00002 2.28305 R17 2.28366 -0.00000 -0.00000 0.00000 -0.00000 2.28366 A1 2.03545 0.00000 0.00004 0.00000 0.00004 2.03549 A2 1.95678 -0.00001 -0.00001 -0.00000 -0.00002 1.95676 A3 1.89422 -0.00000 0.00001 -0.00004 -0.00004 1.89419 A4 1.94166 0.00000 -0.00003 0.00004 0.00001 1.94167 A5 1.88506 -0.00000 0.00000 -0.00002 -0.00002 1.88505 A6 1.72204 0.00000 -0.00001 0.00002 0.00002 1.72206 A7 2.10884 -0.00000 -0.00002 0.00001 -0.00001 2.10883 A8 2.06038 -0.00000 0.00000 -0.00002 -0.00001 2.06036 A9 2.11385 0.00000 0.00001 0.00001 0.00002 2.11387 A10 2.10563 -0.00001 -0.00002 -0.00001 -0.00004 2.10559 A11 2.11346 0.00001 0.00003 0.00001 0.00005 2.11351 A12 2.06378 0.00000 -0.00001 -0.00000 -0.00001 2.06377 A13 2.09351 0.00001 0.00002 0.00002 0.00004 2.09355 A14 2.05111 -0.00001 -0.00000 -0.00003 -0.00003 2.05108 A15 2.13686 0.00000 -0.00002 0.00001 -0.00001 2.13685 A16 2.10396 0.00000 -0.00001 0.00001 0.00001 2.10396 A17 2.13958 0.00001 0.00001 0.00000 0.00001 2.13959 A18 2.03933 -0.00001 -0.00001 -0.00001 -0.00002 2.03931 A19 2.10906 -0.00000 -0.00002 -0.00001 -0.00003 2.10903 A20 2.07976 -0.00000 0.00001 -0.00001 -0.00000 2.07976 A21 2.09426 0.00000 0.00001 0.00002 0.00003 2.09429 A22 2.02919 0.00000 0.00001 0.00001 0.00002 2.02921 A23 2.01777 -0.00000 -0.00004 0.00002 -0.00003 2.01775 A24 2.23537 -0.00000 0.00003 -0.00002 0.00001 2.23538 A25 2.00541 -0.00000 0.00003 -0.00002 0.00001 2.00542 A26 2.00424 -0.00001 -0.00002 -0.00003 -0.00005 2.00419 A27 2.27234 0.00001 -0.00001 0.00005 0.00004 2.27237 D1 0.12681 -0.00000 0.00006 -0.00011 -0.00004 0.12677 D2 -3.03155 -0.00000 0.00006 -0.00008 -0.00001 -3.03156 D3 2.39379 0.00000 0.00004 -0.00005 -0.00001 2.39378 D4 -0.76457 0.00000 0.00004 -0.00001 0.00002 -0.76455 D5 -2.00578 -0.00000 0.00003 -0.00004 -0.00002 -2.00580 D6 1.11904 -0.00000 0.00002 -0.00001 0.00001 1.11905 D7 -0.15944 -0.00000 -0.00003 0.00011 0.00008 -0.15935 D8 2.99730 0.00000 0.00008 0.00008 0.00016 2.99746 D9 -2.43355 0.00000 -0.00001 0.00007 0.00006 -2.43350 D10 0.72319 0.00000 0.00009 0.00004 0.00013 0.72332 D11 1.97794 -0.00000 0.00001 0.00004 0.00004 1.97798 D12 -1.14851 0.00000 0.00012 0.00001 0.00012 -1.14839 D13 -2.78541 -0.00000 -0.00009 -0.00004 -0.00012 -2.78553 D14 0.40333 -0.00000 -0.00003 -0.00002 -0.00005 0.40328 D15 -0.47093 -0.00000 -0.00007 0.00000 -0.00007 -0.47100 D16 2.71780 0.00000 -0.00002 0.00002 0.00001 2.71781 D17 1.50567 -0.00000 -0.00008 0.00000 -0.00008 1.50559 D18 -1.58877 0.00000 -0.00003 0.00002 -0.00000 -1.58878 D19 -0.04743 -0.00000 -0.00013 0.00000 -0.00013 -0.04756 D20 3.12138 -0.00000 -0.00014 0.00007 -0.00007 3.12131 D21 3.11145 -0.00000 -0.00013 -0.00003 -0.00016 3.11129 D22 -0.00292 -0.00000 -0.00013 0.00003 -0.00010 -0.00302 D23 -0.00732 0.00000 0.00017 0.00011 0.00028 -0.00705 D24 -3.08779 0.00001 0.00019 0.00011 0.00030 -3.08749 D25 3.10781 0.00000 0.00018 0.00004 0.00022 3.10803 D26 0.02734 0.00000 0.00020 0.00005 0.00024 0.02758 D27 -0.02546 -0.00000 -0.00014 -0.00011 -0.00024 -0.02570 D28 -3.13900 -0.00000 -0.00003 -0.00023 -0.00026 -3.13926 D29 3.05190 -0.00001 -0.00016 -0.00011 -0.00027 3.05163 D30 -0.06164 -0.00001 -0.00005 -0.00024 -0.00029 -0.06193 D31 0.11165 0.00000 0.00006 -0.00001 0.00006 0.11170 D32 -3.04522 0.00000 -0.00004 0.00002 -0.00002 -3.04524 D33 -3.05644 0.00000 -0.00003 0.00011 0.00008 -3.05636 D34 0.06988 0.00000 -0.00014 0.00014 0.00000 0.06988 D35 -0.64095 -0.00000 -0.00009 0.00014 0.00005 -0.64090 D36 2.54114 0.00000 -0.00018 0.00020 0.00003 2.54117 D37 2.52772 -0.00000 0.00001 0.00002 0.00003 2.52775 D38 -0.57338 0.00000 -0.00008 0.00008 0.00001 -0.57337 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.028911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,14) 1.6174 -DE/DX = 0.0 ! ! R4 R(1,17) 1.108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.428 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4338 -DE/DX = 0.0 ! ! R10 R(4,11) 1.6822 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4947 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2204 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2206 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2081 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6225 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.1152 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.5311 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.2491 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.0062 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6657 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8275 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0509 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.1145 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6437 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.0924 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2461 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9493 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.5199 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4333 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5479 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.589 -DE/DX = 0.0 ! ! A18 A(6,5,8) 116.8448 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8402 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.1616 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.9925 -DE/DX = 0.0 ! ! A22 A(5,8,9) 116.2643 -DE/DX = 0.0 ! ! A23 A(5,8,10) 115.61 -DE/DX = 0.0 ! ! A24 A(9,8,10) 128.0775 -DE/DX = 0.0 ! ! A25 A(1,14,15) 114.9017 -DE/DX = 0.0 ! ! A26 A(1,14,16) 114.8343 -DE/DX = 0.0 ! ! A27 A(15,14,16) 130.1954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.2659 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -173.695 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 137.1541 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -43.8067 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -114.9228 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 64.1164 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.1351 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7328 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -139.4323 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 41.4355 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 113.3274 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -65.8048 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -159.5922 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) 23.1091 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) -26.9825 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) 155.7187 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) 86.2688 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) -91.03 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.7175 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.8421 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.273 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.1675 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.4197 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -176.9176 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.0643 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) 1.5664 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.4589 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -179.8514 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 174.861 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -3.5315 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 6.3969 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -174.4782 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -175.1211 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 4.0039 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) -36.7237 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 145.5964 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 144.8278 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -32.8521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191352 -0.055897 0.098501 2 6 0 -0.034003 -0.069786 1.554689 3 6 0 1.004152 0.083720 2.423250 4 6 0 2.343454 0.204035 1.942714 5 6 0 2.605626 0.154607 0.533994 6 6 0 1.591323 -0.035915 -0.351549 7 1 0 1.809537 -0.161646 -1.408607 8 7 0 3.983696 0.271087 -0.032992 9 8 0 4.738585 1.042460 0.536609 10 8 0 4.198152 -0.387666 -1.037995 11 17 0 3.572821 0.310609 3.085998 12 1 0 0.840700 0.092793 3.495744 13 1 0 -1.051976 -0.189794 1.912681 14 7 0 -0.651494 -1.209800 -0.659102 15 8 0 -0.236948 -1.506471 -1.754417 16 8 0 -1.625737 -1.602068 -0.061310 17 1 0 -0.318282 0.830531 -0.328256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473588 0.000000 3 C 2.466697 1.362251 0.000000 4 C 2.846090 2.424427 1.427978 0.000000 5 C 2.462252 2.838981 2.477707 1.433760 0.000000 6 C 1.470668 2.505310 2.838766 2.426298 1.359888 7 H 2.213838 3.491160 3.923261 3.413230 2.123081 8 N 3.808685 4.333455 3.865995 2.568716 1.494697 9 O 4.698473 5.005115 4.292387 2.901161 2.310369 10 O 4.178054 4.973348 4.733292 3.560146 2.302466 11 Cl 4.527007 3.936850 2.662475 1.682200 2.733592 12 H 3.461939 2.135236 1.084916 2.163919 3.448296 13 H 2.203416 1.085739 2.136154 3.418326 3.923957 14 N 1.617357 2.565501 3.730315 4.211661 3.727454 15 O 2.391843 3.613230 4.639174 4.822145 4.009518 16 O 2.391234 2.737327 3.991395 4.799229 4.620035 17 H 1.107973 2.106387 3.142824 3.554525 3.122433 6 7 8 9 10 6 C 0.000000 7 H 1.086644 0.000000 8 N 2.432936 2.608935 0.000000 9 O 3.443396 3.716592 1.220377 0.000000 10 O 2.718546 2.427739 1.220646 2.194700 0.000000 11 Cl 3.982856 4.851151 3.146185 2.897239 4.229177 12 H 3.921947 5.005601 4.728867 4.985163 5.661988 13 H 3.483884 4.384062 5.418122 6.078044 6.025735 14 N 2.550063 2.777959 4.906121 5.962830 4.933409 15 O 2.733706 2.473104 4.892530 6.041670 4.629805 16 O 3.589785 3.961204 5.913988 6.917777 6.028795 17 H 2.097109 2.584413 4.348239 5.134668 4.731375 11 12 13 14 15 11 Cl 0.000000 12 H 2.771248 0.000000 13 H 4.797481 2.483580 0.000000 14 N 5.846559 4.602840 2.795509 0.000000 15 O 6.422284 5.593136 3.980643 1.208129 0.000000 16 O 6.370941 4.648495 2.494065 1.208462 2.191914 17 H 5.202704 4.063309 2.569274 2.093667 2.739002 16 17 16 O 0.000000 17 H 2.774570 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618734 -0.176483 0.613011 2 6 0 -1.253414 -1.586626 0.390525 3 6 0 0.036483 -1.941423 0.133595 4 6 0 1.055248 -0.947634 0.016878 5 6 0 0.722134 0.439360 0.161616 6 6 0 -0.564297 0.822025 0.380614 7 1 0 -0.821281 1.877675 0.399510 8 7 0 1.740047 1.527928 0.047627 9 8 0 2.845978 1.282835 0.501681 10 8 0 1.344830 2.569770 -0.450716 11 17 0 2.605455 -1.466533 -0.379861 12 1 0 0.313370 -2.980195 -0.012444 13 1 0 -2.038890 -2.333565 0.453290 14 7 0 -2.986037 0.226168 -0.151317 15 8 0 -3.136065 1.410740 -0.335326 16 8 0 -3.719299 -0.701101 -0.402076 17 1 0 -1.972068 -0.064785 1.657177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921094 0.4799848 0.3560638 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78282 -19.38990 -19.38985 -19.36068 -19.35957 Alpha occ. eigenvalues -- -14.77821 -14.75439 -10.53217 -10.47942 -10.47782 Alpha occ. eigenvalues -- -10.46505 -10.45799 -10.43857 -9.69832 -7.46252 Alpha occ. eigenvalues -- -7.45404 -7.45048 -1.43387 -1.40728 -1.27159 Alpha occ. eigenvalues -- -1.23835 -1.14317 -1.08856 -1.02722 -0.99698 Alpha occ. eigenvalues -- -0.90573 -0.88757 -0.83964 -0.79985 -0.75482 Alpha occ. eigenvalues -- -0.74825 -0.73174 -0.72463 -0.71685 -0.70508 Alpha occ. eigenvalues -- -0.69685 -0.68399 -0.67297 -0.65835 -0.62914 Alpha occ. eigenvalues -- -0.61798 -0.60068 -0.53566 -0.53010 -0.51682 Alpha occ. eigenvalues -- -0.50681 -0.49469 -0.48930 -0.48003 -0.47573 Alpha occ. eigenvalues -- -0.46397 Alpha virt. eigenvalues -- -0.35133 -0.26595 -0.24989 -0.21742 -0.17105 Alpha virt. eigenvalues -- -0.15903 -0.10848 -0.07041 -0.05868 -0.05511 Alpha virt. eigenvalues -- -0.02509 -0.00892 0.01471 0.04735 0.05346 Alpha virt. eigenvalues -- 0.07683 0.08757 0.11730 0.16493 0.19187 Alpha virt. eigenvalues -- 0.21836 0.22476 0.24023 0.24515 0.27210 Alpha virt. eigenvalues -- 0.28438 0.28912 0.31131 0.34229 0.35075 Alpha virt. eigenvalues -- 0.35750 0.36618 0.37096 0.38709 0.38987 Alpha virt. eigenvalues -- 0.41505 0.42056 0.46216 0.49498 0.50760 Alpha virt. eigenvalues -- 0.52599 0.54234 0.54748 0.56410 0.59243 Alpha virt. eigenvalues -- 0.60275 0.61506 0.62307 0.62936 0.64677 Alpha virt. eigenvalues -- 0.65358 0.65784 0.67061 0.69357 0.70691 Alpha virt. eigenvalues -- 0.71108 0.72696 0.74812 0.75321 0.77091 Alpha virt. eigenvalues -- 0.77795 0.79708 0.82511 0.84520 0.87184 Alpha virt. eigenvalues -- 0.88229 0.88903 0.89920 0.91508 0.92208 Alpha virt. eigenvalues -- 0.94753 0.96839 0.97834 1.01383 1.03203 Alpha virt. eigenvalues -- 1.07329 1.13194 1.15705 1.16702 1.19245 Alpha virt. eigenvalues -- 1.22329 1.24039 1.25234 1.29076 1.30757 Alpha virt. eigenvalues -- 1.31392 1.31905 1.35280 1.43290 1.45218 Alpha virt. eigenvalues -- 1.46031 1.49584 1.50578 1.53051 1.55418 Alpha virt. eigenvalues -- 1.60914 1.61761 1.63183 1.63603 1.64775 Alpha virt. eigenvalues -- 1.66982 1.71187 1.74064 1.74621 1.76236 Alpha virt. eigenvalues -- 1.78415 1.78790 1.81610 1.82727 1.84239 Alpha virt. eigenvalues -- 1.89117 1.90389 1.93270 1.94591 1.96693 Alpha virt. eigenvalues -- 1.97230 1.98001 2.03473 2.08256 2.14924 Alpha virt. eigenvalues -- 2.20002 2.22129 2.26884 2.31746 2.33137 Alpha virt. eigenvalues -- 2.35066 2.37498 2.40800 2.44882 2.46788 Alpha virt. eigenvalues -- 2.52804 2.54389 2.57585 2.60284 2.67689 Alpha virt. eigenvalues -- 2.68333 2.71273 2.72092 2.72704 2.84829 Alpha virt. eigenvalues -- 2.88081 2.91999 3.06655 3.47295 3.55110 Alpha virt. eigenvalues -- 3.63115 3.68686 3.70366 3.72599 3.81049 Alpha virt. eigenvalues -- 3.90329 3.94644 4.07612 4.11712 4.21545 Alpha virt. eigenvalues -- 4.45669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.422976 0.340719 -0.025787 -0.034166 -0.017911 0.291819 2 C 0.340719 4.953325 0.530227 -0.016471 -0.015122 -0.055681 3 C -0.025787 0.530227 4.962361 0.429045 -0.051264 -0.020741 4 C -0.034166 -0.016471 0.429045 5.117746 0.349701 -0.052115 5 C -0.017911 -0.015122 -0.051264 0.349701 5.067487 0.477075 6 C 0.291819 -0.055681 -0.020741 -0.052115 0.477075 5.137161 7 H -0.027824 0.002904 0.000008 0.004617 -0.021135 0.339379 8 N 0.004016 -0.000277 0.003181 -0.038780 0.158287 -0.043679 9 O -0.000104 0.000010 0.000052 -0.009673 -0.077132 0.004375 10 O 0.000951 -0.000008 -0.000050 0.003597 -0.102363 0.009399 11 Cl -0.000051 0.004735 -0.079171 0.339813 -0.074492 0.004073 12 H 0.004244 -0.031516 0.372319 -0.037615 0.003461 -0.000033 13 H -0.034107 0.356649 -0.021297 0.003654 0.000148 0.003376 14 N 0.157889 -0.026185 0.001357 -0.000155 0.001204 -0.026139 15 O -0.108029 0.003815 0.000008 0.000027 0.001360 0.008391 16 O -0.105301 0.008343 0.000993 -0.000002 0.000054 0.003641 17 H 0.339725 -0.021352 -0.000733 0.000623 -0.002057 -0.020805 7 8 9 10 11 12 1 C -0.027824 0.004016 -0.000104 0.000951 -0.000051 0.004244 2 C 0.002904 -0.000277 0.000010 -0.000008 0.004735 -0.031516 3 C 0.000008 0.003181 0.000052 -0.000050 -0.079171 0.372319 4 C 0.004617 -0.038780 -0.009673 0.003597 0.339813 -0.037615 5 C -0.021135 0.158287 -0.077132 -0.102363 -0.074492 0.003461 6 C 0.339379 -0.043679 0.004375 0.009399 0.004073 -0.000033 7 H 0.397608 -0.009270 0.000225 0.014316 -0.000063 0.000006 8 N -0.009270 5.979602 0.266631 0.290090 -0.001114 -0.000027 9 O 0.000225 0.266631 8.212813 -0.084526 0.001066 0.000003 10 O 0.014316 0.290090 -0.084526 8.183840 0.000212 0.000001 11 Cl -0.000063 -0.001114 0.001066 0.000212 16.500660 -0.000163 12 H 0.000006 -0.000027 0.000003 0.000001 -0.000163 0.442710 13 H -0.000070 0.000001 0.000000 -0.000000 -0.000100 -0.003942 14 N -0.003543 -0.000007 0.000000 -0.000002 0.000006 -0.000020 15 O 0.011471 -0.000001 0.000000 0.000001 -0.000000 0.000001 16 O 0.000137 0.000000 -0.000000 -0.000000 -0.000000 0.000004 17 H -0.000323 -0.000062 0.000003 -0.000001 0.000020 -0.000115 13 14 15 16 17 1 C -0.034107 0.157889 -0.108029 -0.105301 0.339725 2 C 0.356649 -0.026185 0.003815 0.008343 -0.021352 3 C -0.021297 0.001357 0.000008 0.000993 -0.000733 4 C 0.003654 -0.000155 0.000027 -0.000002 0.000623 5 C 0.000148 0.001204 0.001360 0.000054 -0.002057 6 C 0.003376 -0.026139 0.008391 0.003641 -0.020805 7 H -0.000070 -0.003543 0.011471 0.000137 -0.000323 8 N 0.000001 -0.000007 -0.000001 0.000000 -0.000062 9 O 0.000000 0.000000 0.000000 -0.000000 0.000003 10 O -0.000000 -0.000002 0.000001 -0.000000 -0.000001 11 Cl -0.000100 0.000006 -0.000000 -0.000000 0.000020 12 H -0.003942 -0.000020 0.000001 0.000004 -0.000115 13 H 0.420662 -0.003214 0.000105 0.009524 -0.000513 14 N -0.003214 5.802885 0.295657 0.302366 -0.021633 15 O 0.000105 0.295657 8.146813 -0.083812 -0.001127 16 O 0.009524 0.302366 -0.083812 8.144832 -0.001271 17 H -0.000513 -0.021633 -0.001127 -0.001271 0.412786 Mulliken charges: 1 1 C -0.209057 2 C -0.034115 3 C -0.100508 4 C -0.059848 5 C 0.302699 6 C -0.059498 7 H 0.291557 8 N 0.391410 9 O -0.313743 10 O -0.315456 11 Cl 0.304568 12 H 0.250683 13 H 0.269123 14 N 0.519535 15 O -0.274678 16 O -0.279508 17 H 0.316836 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107779 2 C 0.235008 3 C 0.150175 4 C -0.059848 5 C 0.302699 6 C 0.232059 8 N 0.391410 9 O -0.313743 10 O -0.315456 11 Cl 0.304568 14 N 0.519535 15 O -0.274678 16 O -0.279508 Electronic spatial extent (au): = 2776.1475 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4301 Y= -5.2460 Z= 2.2786 Tot= 5.8956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6007 YY= -65.8685 ZZ= -71.7797 XY= -4.6786 XZ= -7.8208 YZ= 1.5376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8156 YY= 2.5478 ZZ= -3.3634 XY= -4.6786 XZ= -7.8208 YZ= 1.5376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3417 YYY= -28.9005 ZZZ= -0.9190 XYY= -2.7312 XXY= -22.9133 XXZ= 4.6205 XZZ= -5.8108 YZZ= 4.7394 YYZ= 4.4139 XYZ= 3.2812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2169.0881 YYYY= -867.5785 ZZZZ= -122.6244 XXXY= -60.7312 XXXZ= -63.6120 YYYX= -11.1733 YYYZ= 11.0394 ZZZX= -3.1529 ZZZY= 1.5837 XXYY= -504.2075 XXZZ= -362.4321 YYZZ= -177.0029 XXYZ= 2.3531 YYXZ= -6.5001 ZZXY= -0.3196 N-N= 8.770715939235D+02 E-N=-4.326290187957D+03 KE= 1.094004394231D+03 B after Tr= 0.060053 -0.133199 -0.006880 Rot= 0.999942 0.007474 0.004513 0.006238 Ang= 1.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,8,B9,5,A8,6,D7,0 Cl,4,B10,3,A9,2,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,3,A11,4,D10,0 N,1,B13,2,A12,3,D11,0 O,14,B14,1,A13,2,D12,0 O,14,B15,1,A14,2,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.47358784 B2=1.36225124 B3=1.42797816 B4=1.43376027 B5=1.47066766 B6=1.08664405 B7=1.49469688 B8=1.22037669 B9=1.2206464 B10=1.68220006 B11=1.08491586 B12=1.08573901 B13=1.61735697 B14=1.20812948 B15=1.20846227 B16=1.10797307 A1=120.82754044 A2=120.64373087 A3=119.94931601 A4=116.62253612 A5=119.16160484 A6=116.84479754 A7=116.26427657 A8=115.60998995 A9=117.51990088 A10=118.24609728 A11=121.11445306 A12=112.11515766 A13=114.90168056 A14=114.83429171 A15=108.5310574 D1=-2.7174882 D2=-0.41965447 D3=7.26587332 D4=171.73278894 D5=-175.12107923 D6=144.82780941 D7=-32.85207748 D8=-176.91755416 D9=178.06434208 D10=178.27300613 D11=137.15412446 D12=-159.59215846 D13=23.10910115 D14=-114.92277955 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H4O4N2Cl( +1) para-nitration of ortho-chloronitrobenzene\\1,1\C,0.1913522515,-0. 0558972452,0.0985009707\C,-0.0340033264,-0.0697863548,1.5546888255\C,1 .0041517489,0.0837200313,2.4232498625\C,2.3434543042,0.2040347415,1.94 27140463\C,2.6056257628,0.1546066842,0.5339942333\C,1.5913232065,-0.03 59151465,-0.3515494716\H,1.8095370819,-0.1616459961,-1.4086065936\N,3. 9836960705,0.2710869785,-0.0329919381\O,4.7385847427,1.042460282,0.536 6093135\O,4.1981515173,-0.3876659792,-1.0379949417\Cl,3.5728205722,0.3 106091809,3.0859977005\H,0.8407004643,0.0927929836,3.4957440522\H,-1.0 519762977,-0.1897940202,1.912680983\N,-0.6514935311,-1.2098000994,-0.6 59102332\O,-0.2369478702,-1.5064714987,-1.754417269\O,-1.6257372723,-1 .6020683089,-0.0613098663\H,-0.3182824787,0.8305310724,-0.3282560939\\ Version=ES64L-G16RevC.01\State=1-A\HF=-1101.0823121\RMSD=6.957e-09\RMS F=1.131e-05\Dipole=-1.5793825,0.8266135,1.4840316\Quadrupole=0.2707647 ,-5.4603561,5.1895914,-3.5298753,3.1597876,-1.2106578\PG=C01 [X(C6H4Cl 1N2O4)]\\@ The archive entry for this job was punched. If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 1 hours 37 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 14.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 08:35:35 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/626078/Gau-20362.chk" --------------------------------------------------------- C6H4O4N2Cl(+1) para-nitration of ortho-chloronitrobenzene --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1913522515,-0.0558972452,0.0985009707 C,0,-0.0340033264,-0.0697863548,1.5546888255 C,0,1.0041517489,0.0837200313,2.4232498625 C,0,2.3434543042,0.2040347415,1.9427140463 C,0,2.6056257628,0.1546066842,0.5339942333 C,0,1.5913232065,-0.0359151465,-0.3515494716 H,0,1.8095370819,-0.1616459961,-1.4086065936 N,0,3.9836960705,0.2710869785,-0.0329919381 O,0,4.7385847427,1.042460282,0.5366093135 O,0,4.1981515173,-0.3876659792,-1.0379949417 Cl,0,3.5728205722,0.3106091809,3.0859977005 H,0,0.8407004643,0.0927929836,3.4957440522 H,0,-1.0519762977,-0.1897940202,1.912680983 N,0,-0.6514935311,-1.2098000994,-0.659102332 O,0,-0.2369478702,-1.5064714987,-1.754417269 O,0,-1.6257372723,-1.6020683089,-0.0613098663 H,0,-0.3182824787,0.8305310724,-0.3282560939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4707 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.6174 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3623 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.428 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4338 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.6822 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3599 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.4947 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0866 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.2204 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.2206 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.2081 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.2085 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6225 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.1152 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.5311 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 111.2491 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 108.0062 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 98.6657 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8275 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.0509 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.1145 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6437 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.0924 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.2461 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9493 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 117.5199 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4333 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5479 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 122.589 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 116.8448 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.8402 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 119.1616 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.9925 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 116.2643 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 115.61 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 128.0775 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 114.9017 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 114.8343 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 130.1954 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.2659 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -173.695 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 137.1541 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -43.8067 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -114.9228 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) 64.1164 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -9.1351 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 171.7328 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,5) -139.4323 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,7) 41.4355 calculate D2E/DX2 analytically ! ! D11 D(17,1,6,5) 113.3274 calculate D2E/DX2 analytically ! ! D12 D(17,1,6,7) -65.8048 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,15) -159.5922 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,16) 23.1091 calculate D2E/DX2 analytically ! ! D15 D(6,1,14,15) -26.9825 calculate D2E/DX2 analytically ! ! D16 D(6,1,14,16) 155.7187 calculate D2E/DX2 analytically ! ! D17 D(17,1,14,15) 86.2688 calculate D2E/DX2 analytically ! ! D18 D(17,1,14,16) -91.03 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -2.7175 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 178.8421 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,4) 178.273 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,12) -0.1675 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.4197 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -176.9176 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 178.0643 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,11) 1.5664 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.4589 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -179.8514 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) 174.861 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,8) -3.5315 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 6.3969 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -174.4782 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -175.1211 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 4.0039 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,9) -36.7237 calculate D2E/DX2 analytically ! ! D36 D(4,5,8,10) 145.5964 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,9) 144.8278 calculate D2E/DX2 analytically ! ! D38 D(6,5,8,10) -32.8521 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 0.191352 -0.055897 0.098501 2 6 0 -0.034003 -0.069786 1.554689 3 6 0 1.004152 0.083720 2.423250 4 6 0 2.343454 0.204035 1.942714 5 6 0 2.605626 0.154607 0.533994 6 6 0 1.591323 -0.035915 -0.351549 7 1 0 1.809537 -0.161646 -1.408607 8 7 0 3.983696 0.271087 -0.032992 9 8 0 4.738585 1.042460 0.536609 10 8 0 4.198152 -0.387666 -1.037995 11 17 0 3.572821 0.310609 3.085998 12 1 0 0.840700 0.092793 3.495744 13 1 0 -1.051976 -0.189794 1.912681 14 7 0 -0.651494 -1.209800 -0.659102 15 8 0 -0.236948 -1.506471 -1.754417 16 8 0 -1.625737 -1.602068 -0.061310 17 1 0 -0.318282 0.830531 -0.328256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473588 0.000000 3 C 2.466697 1.362251 0.000000 4 C 2.846090 2.424427 1.427978 0.000000 5 C 2.462252 2.838981 2.477707 1.433760 0.000000 6 C 1.470668 2.505310 2.838766 2.426298 1.359888 7 H 2.213838 3.491160 3.923261 3.413230 2.123081 8 N 3.808685 4.333455 3.865995 2.568716 1.494697 9 O 4.698473 5.005115 4.292387 2.901161 2.310369 10 O 4.178054 4.973348 4.733292 3.560146 2.302466 11 Cl 4.527007 3.936850 2.662475 1.682200 2.733592 12 H 3.461939 2.135236 1.084916 2.163919 3.448296 13 H 2.203416 1.085739 2.136154 3.418326 3.923957 14 N 1.617357 2.565501 3.730315 4.211661 3.727454 15 O 2.391843 3.613230 4.639174 4.822145 4.009518 16 O 2.391234 2.737327 3.991395 4.799229 4.620035 17 H 1.107973 2.106387 3.142824 3.554525 3.122433 6 7 8 9 10 6 C 0.000000 7 H 1.086644 0.000000 8 N 2.432936 2.608935 0.000000 9 O 3.443396 3.716592 1.220377 0.000000 10 O 2.718546 2.427739 1.220646 2.194700 0.000000 11 Cl 3.982856 4.851151 3.146185 2.897239 4.229177 12 H 3.921947 5.005601 4.728867 4.985163 5.661988 13 H 3.483884 4.384062 5.418122 6.078044 6.025735 14 N 2.550063 2.777959 4.906121 5.962830 4.933409 15 O 2.733706 2.473104 4.892530 6.041670 4.629805 16 O 3.589785 3.961204 5.913988 6.917777 6.028795 17 H 2.097109 2.584413 4.348239 5.134668 4.731375 11 12 13 14 15 11 Cl 0.000000 12 H 2.771248 0.000000 13 H 4.797481 2.483580 0.000000 14 N 5.846559 4.602840 2.795509 0.000000 15 O 6.422284 5.593136 3.980643 1.208129 0.000000 16 O 6.370941 4.648495 2.494065 1.208462 2.191914 17 H 5.202704 4.063309 2.569274 2.093667 2.739002 16 17 16 O 0.000000 17 H 2.774570 0.000000 Stoichiometry C6H4ClN2O4(1+) Framework group C1[X(C6H4ClN2O4)] Deg. of freedom 45 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 -1.618734 -0.176483 0.613011 2 6 0 -1.253414 -1.586626 0.390525 3 6 0 0.036483 -1.941423 0.133595 4 6 0 1.055248 -0.947634 0.016878 5 6 0 0.722134 0.439360 0.161616 6 6 0 -0.564297 0.822025 0.380614 7 1 0 -0.821281 1.877675 0.399510 8 7 0 1.740047 1.527928 0.047627 9 8 0 2.845978 1.282835 0.501681 10 8 0 1.344830 2.569770 -0.450716 11 17 0 2.605455 -1.466533 -0.379861 12 1 0 0.313370 -2.980195 -0.012444 13 1 0 -2.038890 -2.333565 0.453290 14 7 0 -2.986037 0.226168 -0.151317 15 8 0 -3.136065 1.410740 -0.335326 16 8 0 -3.719299 -0.701101 -0.402076 17 1 0 -1.972068 -0.064785 1.657177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1921094 0.4799848 0.3560638 Standard basis: 6-31G(d) (6D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted basis functions of A symmetry. 207 basis functions, 404 primitive gaussians, 207 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 877.0715939235 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 207 RedAO= T EigKep= 5.49D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Initial guess from the checkpoint file: "/scratch/webmo-13362/626078/Gau-20362.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) = -1101.08231215 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 207 NBasis= 207 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 207 NOA= 51 NOB= 51 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=244130619. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.47D-14 1.85D-09 XBig12= 3.87D+02 1.42D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.47D-14 1.85D-09 XBig12= 1.39D+02 4.24D+00. 51 vectors produced by pass 2 Test12= 1.47D-14 1.85D-09 XBig12= 1.36D+00 2.54D-01. 51 vectors produced by pass 3 Test12= 1.47D-14 1.85D-09 XBig12= 9.87D-03 2.34D-02. 51 vectors produced by pass 4 Test12= 1.47D-14 1.85D-09 XBig12= 3.43D-05 1.02D-03. 51 vectors produced by pass 5 Test12= 1.47D-14 1.85D-09 XBig12= 5.76D-08 2.88D-05. 20 vectors produced by pass 6 Test12= 1.47D-14 1.85D-09 XBig12= 5.79D-11 8.31D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.85D-09 XBig12= 5.99D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 54 vectors. Isotropic polarizability for W= 0.000000 109.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78282 -19.38990 -19.38985 -19.36068 -19.35957 Alpha occ. eigenvalues -- -14.77821 -14.75439 -10.53217 -10.47942 -10.47782 Alpha occ. eigenvalues -- -10.46505 -10.45799 -10.43857 -9.69832 -7.46252 Alpha occ. eigenvalues -- -7.45404 -7.45049 -1.43387 -1.40728 -1.27159 Alpha occ. eigenvalues -- -1.23835 -1.14317 -1.08856 -1.02722 -0.99698 Alpha occ. eigenvalues -- -0.90573 -0.88757 -0.83964 -0.79985 -0.75482 Alpha occ. eigenvalues -- -0.74825 -0.73174 -0.72463 -0.71685 -0.70508 Alpha occ. eigenvalues -- -0.69685 -0.68399 -0.67297 -0.65835 -0.62914 Alpha occ. eigenvalues -- -0.61798 -0.60068 -0.53566 -0.53010 -0.51682 Alpha occ. eigenvalues -- -0.50681 -0.49469 -0.48930 -0.48003 -0.47573 Alpha occ. eigenvalues -- -0.46397 Alpha virt. eigenvalues -- -0.35133 -0.26595 -0.24989 -0.21742 -0.17105 Alpha virt. eigenvalues -- -0.15903 -0.10848 -0.07041 -0.05868 -0.05511 Alpha virt. eigenvalues -- -0.02509 -0.00892 0.01471 0.04735 0.05346 Alpha virt. eigenvalues -- 0.07683 0.08757 0.11730 0.16493 0.19187 Alpha virt. eigenvalues -- 0.21836 0.22476 0.24023 0.24515 0.27210 Alpha virt. eigenvalues -- 0.28438 0.28912 0.31131 0.34229 0.35075 Alpha virt. eigenvalues -- 0.35750 0.36618 0.37096 0.38709 0.38987 Alpha virt. eigenvalues -- 0.41505 0.42056 0.46216 0.49498 0.50760 Alpha virt. eigenvalues -- 0.52599 0.54234 0.54748 0.56410 0.59243 Alpha virt. eigenvalues -- 0.60275 0.61506 0.62307 0.62936 0.64677 Alpha virt. eigenvalues -- 0.65358 0.65784 0.67061 0.69357 0.70691 Alpha virt. eigenvalues -- 0.71108 0.72696 0.74812 0.75321 0.77091 Alpha virt. eigenvalues -- 0.77795 0.79708 0.82511 0.84520 0.87184 Alpha virt. eigenvalues -- 0.88229 0.88903 0.89920 0.91508 0.92208 Alpha virt. eigenvalues -- 0.94753 0.96839 0.97834 1.01383 1.03203 Alpha virt. eigenvalues -- 1.07329 1.13194 1.15705 1.16702 1.19245 Alpha virt. eigenvalues -- 1.22329 1.24039 1.25234 1.29076 1.30757 Alpha virt. eigenvalues -- 1.31392 1.31905 1.35280 1.43290 1.45218 Alpha virt. eigenvalues -- 1.46031 1.49584 1.50578 1.53051 1.55418 Alpha virt. eigenvalues -- 1.60914 1.61761 1.63183 1.63603 1.64775 Alpha virt. eigenvalues -- 1.66982 1.71187 1.74064 1.74621 1.76236 Alpha virt. eigenvalues -- 1.78415 1.78790 1.81610 1.82727 1.84239 Alpha virt. eigenvalues -- 1.89117 1.90389 1.93270 1.94591 1.96693 Alpha virt. eigenvalues -- 1.97230 1.98001 2.03473 2.08256 2.14924 Alpha virt. eigenvalues -- 2.20002 2.22129 2.26884 2.31746 2.33137 Alpha virt. eigenvalues -- 2.35066 2.37497 2.40800 2.44882 2.46788 Alpha virt. eigenvalues -- 2.52804 2.54389 2.57585 2.60284 2.67689 Alpha virt. eigenvalues -- 2.68333 2.71273 2.72092 2.72704 2.84829 Alpha virt. eigenvalues -- 2.88081 2.91999 3.06654 3.47295 3.55110 Alpha virt. eigenvalues -- 3.63115 3.68686 3.70366 3.72599 3.81049 Alpha virt. eigenvalues -- 3.90329 3.94644 4.07612 4.11712 4.21545 Alpha virt. eigenvalues -- 4.45669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.422976 0.340719 -0.025787 -0.034166 -0.017911 0.291819 2 C 0.340719 4.953324 0.530227 -0.016471 -0.015122 -0.055681 3 C -0.025787 0.530227 4.962363 0.429045 -0.051264 -0.020741 4 C -0.034166 -0.016471 0.429045 5.117748 0.349701 -0.052115 5 C -0.017911 -0.015122 -0.051264 0.349701 5.067488 0.477075 6 C 0.291819 -0.055681 -0.020741 -0.052115 0.477075 5.137159 7 H -0.027824 0.002904 0.000008 0.004617 -0.021135 0.339379 8 N 0.004016 -0.000277 0.003181 -0.038780 0.158287 -0.043679 9 O -0.000104 0.000010 0.000052 -0.009673 -0.077132 0.004375 10 O 0.000951 -0.000008 -0.000050 0.003597 -0.102363 0.009399 11 Cl -0.000051 0.004735 -0.079171 0.339813 -0.074492 0.004073 12 H 0.004244 -0.031516 0.372319 -0.037615 0.003461 -0.000033 13 H -0.034107 0.356649 -0.021297 0.003654 0.000148 0.003376 14 N 0.157889 -0.026185 0.001357 -0.000155 0.001204 -0.026139 15 O -0.108029 0.003815 0.000008 0.000027 0.001360 0.008391 16 O -0.105301 0.008343 0.000993 -0.000002 0.000054 0.003641 17 H 0.339725 -0.021352 -0.000733 0.000623 -0.002057 -0.020805 7 8 9 10 11 12 1 C -0.027824 0.004016 -0.000104 0.000951 -0.000051 0.004244 2 C 0.002904 -0.000277 0.000010 -0.000008 0.004735 -0.031516 3 C 0.000008 0.003181 0.000052 -0.000050 -0.079171 0.372319 4 C 0.004617 -0.038780 -0.009673 0.003597 0.339813 -0.037615 5 C -0.021135 0.158287 -0.077132 -0.102363 -0.074492 0.003461 6 C 0.339379 -0.043679 0.004375 0.009399 0.004073 -0.000033 7 H 0.397608 -0.009270 0.000225 0.014316 -0.000063 0.000006 8 N -0.009270 5.979602 0.266631 0.290090 -0.001114 -0.000027 9 O 0.000225 0.266631 8.212813 -0.084526 0.001066 0.000003 10 O 0.014316 0.290090 -0.084526 8.183841 0.000212 0.000001 11 Cl -0.000063 -0.001114 0.001066 0.000212 16.500660 -0.000163 12 H 0.000006 -0.000027 0.000003 0.000001 -0.000163 0.442710 13 H -0.000070 0.000001 0.000000 -0.000000 -0.000100 -0.003942 14 N -0.003543 -0.000007 0.000000 -0.000002 0.000006 -0.000020 15 O 0.011471 -0.000001 0.000000 0.000001 -0.000000 0.000001 16 O 0.000137 0.000000 -0.000000 -0.000000 -0.000000 0.000004 17 H -0.000323 -0.000062 0.000003 -0.000001 0.000020 -0.000115 13 14 15 16 17 1 C -0.034107 0.157889 -0.108029 -0.105301 0.339725 2 C 0.356649 -0.026185 0.003815 0.008343 -0.021352 3 C -0.021297 0.001357 0.000008 0.000993 -0.000733 4 C 0.003654 -0.000155 0.000027 -0.000002 0.000623 5 C 0.000148 0.001204 0.001360 0.000054 -0.002057 6 C 0.003376 -0.026139 0.008391 0.003641 -0.020805 7 H -0.000070 -0.003543 0.011471 0.000137 -0.000323 8 N 0.000001 -0.000007 -0.000001 0.000000 -0.000062 9 O 0.000000 0.000000 0.000000 -0.000000 0.000003 10 O -0.000000 -0.000002 0.000001 -0.000000 -0.000001 11 Cl -0.000100 0.000006 -0.000000 -0.000000 0.000020 12 H -0.003942 -0.000020 0.000001 0.000004 -0.000115 13 H 0.420662 -0.003214 0.000105 0.009524 -0.000513 14 N -0.003214 5.802885 0.295657 0.302366 -0.021633 15 O 0.000105 0.295657 8.146812 -0.083812 -0.001127 16 O 0.009524 0.302366 -0.083812 8.144832 -0.001271 17 H -0.000513 -0.021633 -0.001127 -0.001271 0.412786 Mulliken charges: 1 1 C -0.209057 2 C -0.034114 3 C -0.100509 4 C -0.059849 5 C 0.302698 6 C -0.059496 7 H 0.291557 8 N 0.391410 9 O -0.313743 10 O -0.315457 11 Cl 0.304568 12 H 0.250684 13 H 0.269123 14 N 0.519536 15 O -0.274678 16 O -0.279509 17 H 0.316836 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107779 2 C 0.235010 3 C 0.150174 4 C -0.059849 5 C 0.302698 6 C 0.232061 8 N 0.391410 9 O -0.313743 10 O -0.315457 11 Cl 0.304568 14 N 0.519536 15 O -0.274678 16 O -0.279509 APT charges: 1 1 C -0.436548 2 C 0.239870 3 C -0.381976 4 C 0.945059 5 C -0.326428 6 C 0.209447 7 H 0.157203 8 N 1.002996 9 O -0.490762 10 O -0.503369 11 Cl -0.202533 12 H 0.114017 13 H 0.133061 14 N 1.547292 15 O -0.605116 16 O -0.618560 17 H 0.216348 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.220200 2 C 0.372931 3 C -0.267959 4 C 0.945059 5 C -0.326428 6 C 0.366649 8 N 1.002996 9 O -0.490762 10 O -0.503369 11 Cl -0.202533 14 N 1.547292 15 O -0.605116 16 O -0.618560 Electronic spatial extent (au): = 2776.1475 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4301 Y= -5.2460 Z= 2.2786 Tot= 5.8956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6007 YY= -65.8686 ZZ= -71.7797 XY= -4.6787 XZ= -7.8208 YZ= 1.5376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8156 YY= 2.5478 ZZ= -3.3634 XY= -4.6787 XZ= -7.8208 YZ= 1.5376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3417 YYY= -28.9005 ZZZ= -0.9190 XYY= -2.7312 XXY= -22.9133 XXZ= 4.6205 XZZ= -5.8108 YZZ= 4.7394 YYZ= 4.4139 XYZ= 3.2813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2169.0881 YYYY= -867.5786 ZZZZ= -122.6244 XXXY= -60.7314 XXXZ= -63.6120 YYYX= -11.1733 YYYZ= 11.0395 ZZZX= -3.1529 ZZZY= 1.5837 XXYY= -504.2075 XXZZ= -362.4321 YYZZ= -177.0029 XXYZ= 2.3531 YYXZ= -6.5001 ZZXY= -0.3196 N-N= 8.770715939235D+02 E-N=-4.326290189992D+03 KE= 1.094004394311D+03 Exact polarizability: 170.162 -12.238 110.749 -3.891 -1.078 48.710 Approx polarizability: 326.445 -39.529 218.220 -3.865 -7.232 85.556 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 --- -2.4182 -0.0028 -0.0021 -0.0021 2.1021 3.2218 Low frequencies --- 37.0009 47.0373 58.6351 Diagonal vibrational polarizability: 75.6796847 26.5638061 42.7430467 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 -- 37.0006 47.0370 58.6351 Red. masses -- 16.0151 11.0430 12.7190 Frc consts -- 0.0129 0.0144 0.0258 IR Inten -- 0.4230 2.9210 2.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.01 0.04 0.14 -0.01 0.05 0.16 2 6 -0.00 -0.02 0.03 -0.00 0.02 0.28 0.01 0.03 0.29 3 6 0.00 -0.02 0.05 -0.01 0.01 0.24 -0.01 0.02 0.20 4 6 0.00 -0.02 0.04 -0.03 0.01 0.08 -0.05 0.02 0.02 5 6 -0.01 -0.02 -0.01 -0.01 0.01 0.07 -0.03 0.02 0.07 6 6 -0.01 -0.02 0.00 0.00 0.02 0.13 -0.01 0.04 0.11 7 1 -0.02 -0.02 -0.02 0.03 0.02 0.12 -0.01 0.04 0.09 8 7 -0.03 -0.01 -0.11 -0.02 0.03 0.02 0.02 -0.05 0.07 9 8 -0.01 0.05 -0.13 0.12 -0.07 -0.37 -0.12 0.01 0.44 10 8 -0.06 -0.06 -0.19 -0.15 0.15 0.37 0.20 -0.15 -0.29 11 17 0.02 -0.03 0.11 -0.09 -0.04 -0.12 -0.10 0.09 -0.28 12 1 0.01 -0.02 0.09 -0.02 0.00 0.31 -0.02 0.01 0.24 13 1 0.00 -0.03 0.03 0.01 0.02 0.37 0.02 0.02 0.41 14 7 0.02 0.05 0.02 0.08 -0.02 -0.12 0.05 -0.03 -0.05 15 8 -0.21 0.12 0.64 0.08 -0.03 -0.18 0.02 -0.05 -0.08 16 8 0.26 0.03 -0.59 0.16 -0.05 -0.23 0.15 -0.08 -0.16 17 1 0.00 -0.01 0.02 -0.17 0.16 0.07 -0.13 0.16 0.10 4 5 6 A A A Frequencies -- 101.8821 176.2322 202.3187 Red. masses -- 7.9890 6.7342 11.4061 Frc consts -- 0.0489 0.1232 0.2751 IR Inten -- 3.4901 7.6706 1.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.16 0.01 -0.06 -0.16 -0.08 -0.08 -0.15 2 6 -0.01 -0.09 -0.06 0.05 -0.10 0.07 0.00 -0.07 -0.12 3 6 -0.01 -0.06 -0.12 0.10 -0.10 0.28 0.09 -0.05 0.25 4 6 -0.01 -0.04 0.02 0.07 -0.08 0.06 0.03 0.00 0.25 5 6 -0.02 -0.06 0.15 0.02 -0.08 -0.10 -0.02 -0.03 0.26 6 6 0.00 -0.10 0.34 -0.01 -0.10 -0.26 -0.06 -0.04 0.06 7 1 0.00 -0.11 0.48 -0.03 -0.10 -0.43 -0.10 -0.04 -0.01 8 7 -0.11 -0.01 -0.03 -0.08 0.02 0.01 0.08 -0.15 0.03 9 8 -0.06 0.15 -0.07 -0.10 0.12 0.12 0.16 -0.24 -0.20 10 8 -0.23 -0.13 -0.18 -0.17 0.02 0.08 0.12 -0.18 -0.05 11 17 0.02 0.03 0.02 0.05 -0.04 -0.09 0.05 0.29 -0.05 12 1 -0.02 -0.04 -0.27 0.14 -0.12 0.51 0.16 -0.05 0.34 13 1 -0.02 -0.10 -0.19 0.07 -0.11 0.15 -0.00 -0.09 -0.32 14 7 0.10 0.06 -0.01 0.02 0.07 -0.02 -0.14 0.02 -0.07 15 8 0.31 0.08 -0.09 0.14 0.10 0.07 -0.09 0.04 0.02 16 8 -0.01 0.17 -0.04 -0.12 0.18 0.00 -0.23 0.08 -0.03 17 1 -0.16 -0.27 0.12 0.12 0.02 -0.12 -0.12 -0.19 -0.14 7 8 9 A A A Frequencies -- 229.0689 273.3991 302.6711 Red. masses -- 11.3254 8.2006 8.0567 Frc consts -- 0.3501 0.3612 0.4349 IR Inten -- 0.2500 36.7249 3.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.14 0.02 0.03 0.19 -0.04 -0.20 0.04 2 6 -0.02 0.08 -0.21 0.09 0.05 0.25 0.06 -0.14 -0.04 3 6 0.02 0.04 0.09 0.05 0.03 -0.09 0.13 0.04 0.09 4 6 0.09 -0.02 0.21 0.12 -0.04 -0.15 0.03 0.13 0.01 5 6 0.17 -0.00 0.34 0.04 -0.07 -0.09 -0.03 0.16 -0.04 6 6 0.11 0.02 0.10 0.06 -0.05 0.16 -0.07 -0.05 0.17 7 1 0.14 0.04 0.06 0.17 -0.03 0.31 -0.21 -0.09 0.35 8 7 0.10 0.09 0.12 -0.01 -0.04 -0.01 0.05 0.20 -0.05 9 8 0.21 0.38 0.02 -0.02 -0.01 0.03 -0.00 0.02 -0.01 10 8 -0.12 -0.08 -0.08 -0.04 -0.03 0.02 0.27 0.26 -0.08 11 17 -0.04 -0.21 -0.12 0.22 -0.05 -0.01 -0.07 -0.13 0.00 12 1 -0.02 0.04 0.04 -0.04 0.01 -0.10 0.28 0.08 0.15 13 1 -0.08 0.12 -0.48 0.17 -0.02 0.49 0.14 -0.24 -0.12 14 7 -0.09 0.02 -0.06 -0.26 0.09 -0.10 -0.09 -0.09 -0.03 15 8 -0.26 -0.01 -0.04 -0.25 0.07 -0.09 0.11 -0.06 0.06 16 8 -0.02 -0.07 0.04 -0.21 0.08 -0.08 -0.24 0.05 -0.10 17 1 -0.02 -0.03 -0.14 -0.29 0.16 0.05 -0.17 -0.31 0.00 10 11 12 A A A Frequencies -- 333.2495 390.8485 475.7926 Red. masses -- 6.3829 4.9997 6.3566 Frc consts -- 0.4176 0.4500 0.8478 IR Inten -- 0.3225 1.3839 1.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.03 -0.03 0.03 0.02 -0.15 -0.02 0.16 2 6 -0.07 -0.11 0.22 0.10 0.07 0.10 -0.22 -0.04 -0.03 3 6 -0.14 -0.07 -0.18 0.06 0.16 -0.17 -0.18 -0.05 -0.01 4 6 -0.11 -0.05 -0.08 0.10 0.13 0.10 0.04 -0.14 0.21 5 6 0.08 -0.05 0.05 -0.02 0.09 0.26 -0.01 -0.08 0.09 6 6 0.02 -0.08 -0.17 -0.11 0.07 -0.17 -0.07 -0.14 -0.08 7 1 -0.05 -0.09 -0.37 -0.19 0.05 -0.59 -0.10 -0.14 -0.48 8 7 0.17 0.03 0.05 -0.09 -0.00 0.10 -0.02 0.11 -0.05 9 8 0.24 0.23 -0.01 -0.06 -0.12 -0.04 -0.06 0.03 -0.03 10 8 0.05 -0.04 0.02 -0.05 -0.06 -0.05 0.16 0.19 -0.02 11 17 -0.07 0.09 0.04 0.04 -0.08 -0.03 0.16 -0.00 -0.06 12 1 -0.13 -0.06 -0.28 0.05 0.19 -0.38 -0.32 -0.06 -0.23 13 1 -0.03 -0.12 0.55 0.18 -0.01 0.22 -0.26 -0.02 -0.27 14 7 -0.05 -0.07 -0.01 -0.00 -0.06 0.02 -0.01 0.05 0.13 15 8 0.08 -0.05 0.04 0.11 -0.04 0.04 -0.02 0.03 -0.08 16 8 -0.15 0.03 -0.07 -0.07 0.01 -0.04 0.10 -0.01 -0.02 17 1 0.03 0.19 0.01 0.03 0.15 0.03 -0.00 0.00 0.21 13 14 15 A A A Frequencies -- 478.8189 532.4766 567.2577 Red. masses -- 5.9154 5.4471 6.5982 Frc consts -- 0.7991 0.9100 1.2509 IR Inten -- 0.7374 9.7898 8.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 0.03 0.22 0.01 0.24 -0.13 -0.09 0.18 2 6 -0.12 0.24 -0.07 0.14 0.04 -0.06 -0.01 -0.05 -0.11 3 6 -0.11 0.08 0.11 0.09 -0.08 -0.06 0.09 0.17 0.09 4 6 0.00 -0.05 -0.01 0.05 -0.06 0.28 0.03 0.17 -0.10 5 6 -0.01 -0.03 -0.12 0.08 -0.04 -0.09 -0.06 0.07 -0.16 6 6 0.04 0.13 0.03 0.12 0.02 -0.08 -0.15 -0.06 -0.11 7 1 0.23 0.16 0.29 0.14 0.03 -0.28 -0.26 -0.09 -0.10 8 7 0.04 -0.05 -0.03 0.01 -0.04 -0.13 0.10 -0.09 0.05 9 8 0.03 0.04 0.02 -0.06 -0.02 0.05 0.15 0.06 0.03 10 8 -0.04 -0.05 0.03 -0.04 0.03 0.04 -0.06 -0.17 0.04 11 17 0.09 -0.00 -0.02 -0.13 0.04 0.00 -0.00 -0.02 0.00 12 1 -0.29 0.04 0.11 0.02 -0.04 -0.47 0.22 0.19 0.19 13 1 -0.24 0.33 -0.42 0.00 0.15 -0.49 0.13 -0.21 -0.24 14 7 -0.04 -0.19 0.06 -0.10 -0.01 0.06 -0.11 0.07 0.30 15 8 0.21 -0.16 0.10 -0.03 -0.03 -0.05 -0.01 0.02 -0.15 16 8 -0.19 -0.05 -0.11 -0.08 0.03 -0.09 0.08 0.02 -0.09 17 1 0.02 0.15 0.07 0.16 0.06 0.20 0.25 -0.24 0.33 16 17 18 A A A Frequencies -- 630.2267 666.1037 736.1242 Red. masses -- 6.6392 5.7632 6.0386 Frc consts -- 1.5537 1.5066 1.9279 IR Inten -- 18.6953 34.9626 10.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.01 0.10 -0.00 -0.08 0.24 -0.07 0.04 2 6 -0.17 -0.03 0.04 -0.09 0.00 -0.04 -0.17 -0.19 0.06 3 6 -0.09 0.35 -0.00 -0.06 0.08 0.06 -0.12 -0.07 0.03 4 6 0.12 0.16 0.14 0.01 0.02 -0.21 -0.09 0.08 0.10 5 6 0.18 0.03 -0.14 0.25 -0.02 0.18 0.02 0.21 -0.15 6 6 0.12 -0.28 0.01 0.24 -0.14 -0.01 0.02 0.15 -0.06 7 1 0.05 -0.30 -0.03 0.30 -0.13 0.02 -0.19 0.09 0.40 8 7 0.06 -0.04 -0.11 -0.06 0.09 0.04 0.00 0.13 0.22 9 8 -0.00 -0.07 0.06 -0.09 -0.13 -0.01 0.06 -0.12 -0.01 10 8 -0.09 -0.03 0.03 -0.05 0.07 -0.07 -0.12 -0.04 -0.09 11 17 -0.03 0.02 -0.00 -0.04 0.03 0.03 0.08 -0.02 -0.03 12 1 -0.03 0.40 -0.17 0.02 0.05 0.39 0.01 0.00 -0.26 13 1 -0.02 -0.19 -0.14 -0.06 -0.01 0.24 -0.39 0.00 -0.27 14 7 0.07 -0.01 -0.20 -0.09 -0.01 0.22 0.07 -0.02 -0.03 15 8 -0.00 0.02 0.08 0.00 -0.05 -0.08 -0.07 -0.04 -0.01 16 8 0.01 -0.03 0.09 -0.03 0.01 -0.10 -0.03 0.07 -0.01 17 1 -0.35 0.18 -0.12 0.53 -0.00 0.07 0.26 0.17 0.02 19 20 21 A A A Frequencies -- 741.5661 762.6590 804.6142 Red. masses -- 5.8656 4.2301 11.2317 Frc consts -- 1.9005 1.4496 4.2842 IR Inten -- 11.6612 12.4469 377.1109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.17 -0.08 0.03 -0.23 -0.23 0.07 -0.08 2 6 0.08 0.14 -0.02 0.03 0.01 0.09 0.07 0.02 0.08 3 6 0.06 0.01 0.09 -0.00 0.02 -0.13 0.05 0.06 -0.04 4 6 0.06 -0.06 -0.13 0.08 -0.05 0.25 0.12 -0.05 0.04 5 6 -0.01 -0.11 -0.10 -0.02 -0.03 -0.18 -0.02 -0.09 -0.08 6 6 0.00 -0.20 -0.11 0.02 -0.04 0.04 0.03 -0.06 0.04 7 1 0.18 -0.16 0.03 0.21 -0.01 0.67 0.20 -0.02 0.21 8 7 -0.14 0.11 0.36 -0.05 0.03 0.12 -0.05 -0.02 0.04 9 8 0.01 0.01 -0.12 0.01 0.01 -0.04 -0.02 0.05 -0.04 10 8 0.09 -0.02 -0.09 0.03 -0.01 -0.03 0.06 -0.01 0.01 11 17 -0.06 0.02 0.02 -0.02 0.01 -0.01 -0.04 0.01 0.01 12 1 -0.13 -0.00 -0.18 -0.02 0.01 -0.08 -0.06 0.05 -0.20 13 1 0.02 0.17 -0.61 0.13 -0.07 0.39 0.14 -0.07 -0.03 14 7 -0.00 0.01 -0.12 -0.13 0.03 0.14 0.48 -0.13 0.15 15 8 0.02 0.03 0.04 0.07 0.04 -0.03 -0.29 -0.29 -0.08 16 8 0.01 -0.04 0.04 0.04 -0.07 -0.03 -0.09 0.40 -0.05 17 1 -0.22 0.25 0.06 0.17 0.04 -0.14 0.29 -0.02 0.13 22 23 24 A A A Frequencies -- 833.1897 845.1743 933.9228 Red. masses -- 1.5741 9.6646 3.1902 Frc consts -- 0.6438 4.0675 1.6394 IR Inten -- 14.1994 104.5196 55.3216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.08 0.36 -0.11 -0.02 0.18 -0.10 -0.08 2 6 -0.02 0.06 -0.12 -0.13 -0.05 -0.00 0.07 0.22 0.04 3 6 -0.04 0.01 -0.07 -0.08 0.20 0.02 -0.04 0.03 0.02 4 6 0.01 -0.02 0.07 -0.02 0.10 0.02 -0.04 -0.02 0.01 5 6 -0.01 0.00 -0.06 -0.05 -0.02 0.04 -0.09 -0.01 0.04 6 6 0.01 -0.00 0.03 0.01 0.02 -0.03 -0.15 -0.18 -0.01 7 1 -0.06 -0.01 -0.30 -0.11 -0.02 0.24 -0.50 -0.28 0.34 8 7 -0.01 0.02 0.06 -0.26 -0.30 0.01 0.07 0.03 -0.05 9 8 0.01 -0.01 -0.01 -0.18 0.29 -0.15 0.05 -0.03 0.04 10 8 -0.00 -0.01 -0.01 0.31 -0.12 0.15 -0.04 0.03 -0.01 11 17 -0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.00 12 1 0.05 -0.07 0.65 0.07 0.24 0.11 -0.33 -0.02 -0.09 13 1 0.09 0.01 0.58 -0.21 0.04 0.08 -0.08 0.40 0.06 14 7 0.03 -0.01 -0.04 -0.02 0.00 -0.02 0.00 0.00 0.01 15 8 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 16 8 -0.01 0.01 0.00 -0.00 0.02 -0.01 0.02 0.04 -0.00 17 1 -0.07 -0.26 0.06 0.38 0.07 -0.04 0.22 -0.16 -0.05 25 26 27 A A A Frequencies -- 956.1077 1017.1029 1071.3035 Red. masses -- 1.5126 1.3677 4.6515 Frc consts -- 0.8147 0.8336 3.1454 IR Inten -- 22.6709 9.3753 4.4919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.08 -0.01 -0.00 0.04 -0.13 0.09 0.01 2 6 -0.00 -0.02 -0.02 -0.02 0.00 -0.11 0.05 0.10 -0.08 3 6 0.01 -0.01 -0.07 0.01 0.01 0.10 0.01 -0.26 0.01 4 6 0.02 -0.00 0.02 0.01 -0.02 -0.00 -0.12 0.16 0.04 5 6 0.00 0.00 0.08 0.00 -0.01 0.02 0.16 0.28 -0.04 6 6 -0.04 -0.01 -0.14 -0.00 0.03 -0.06 0.04 -0.20 0.03 7 1 0.11 0.00 0.75 0.12 0.05 0.31 -0.33 -0.29 0.01 8 7 0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.05 -0.07 -0.01 9 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.06 0.04 -0.03 10 8 -0.01 0.02 0.00 -0.00 0.01 -0.00 0.04 -0.07 0.04 11 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 12 1 0.13 -0.06 0.48 -0.15 0.07 -0.59 0.07 -0.24 -0.19 13 1 0.03 -0.05 -0.06 0.16 -0.13 0.62 -0.08 0.27 0.34 14 7 0.02 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.01 0.01 15 8 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 16 8 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 17 1 0.11 0.30 0.09 0.08 -0.19 0.09 0.02 0.43 0.02 28 29 30 A A A Frequencies -- 1104.7010 1124.5260 1139.4468 Red. masses -- 1.6078 1.3290 2.4382 Frc consts -- 1.1561 0.9902 1.8651 IR Inten -- 20.5216 158.4102 93.1990 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.01 -0.05 0.02 0.01 0.01 -0.02 -0.00 2 6 -0.03 -0.05 -0.08 0.01 -0.00 0.03 -0.05 -0.02 -0.02 3 6 0.04 0.02 0.02 -0.00 0.00 -0.01 -0.02 -0.03 0.01 4 6 -0.02 0.02 0.01 0.02 -0.00 -0.00 0.28 -0.10 -0.07 5 6 -0.10 -0.09 -0.01 -0.01 0.00 -0.01 0.06 0.09 -0.01 6 6 -0.03 -0.05 0.09 0.00 -0.00 0.04 -0.05 0.08 0.04 7 1 -0.07 -0.05 -0.18 -0.09 -0.02 -0.09 -0.67 -0.07 0.02 8 7 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 9 8 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 10 8 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 11 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.01 12 1 0.22 0.08 -0.08 -0.02 -0.01 0.02 -0.48 -0.17 0.06 13 1 0.07 -0.13 0.18 -0.03 0.02 -0.08 0.05 -0.12 0.03 14 7 -0.01 -0.00 0.00 0.04 -0.01 -0.07 -0.00 -0.00 0.01 15 8 0.01 -0.02 0.00 -0.01 0.07 0.01 0.00 0.01 -0.00 16 8 -0.01 0.00 -0.00 -0.05 -0.06 0.00 -0.00 -0.01 -0.00 17 1 0.24 0.86 -0.03 0.88 -0.19 0.36 -0.04 0.37 -0.06 31 32 33 A A A Frequencies -- 1185.5756 1270.0793 1359.5483 Red. masses -- 1.5276 1.3915 2.7589 Frc consts -- 1.2651 1.3225 3.0046 IR Inten -- 13.2110 29.7403 1.9683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.02 -0.06 -0.01 0.11 0.32 -0.01 2 6 0.08 0.02 -0.01 0.03 -0.01 -0.01 -0.04 -0.07 0.03 3 6 -0.05 0.06 0.01 -0.04 -0.05 0.01 -0.05 -0.05 -0.00 4 6 -0.15 -0.06 0.03 0.06 0.12 -0.00 0.06 0.09 -0.01 5 6 0.04 0.03 -0.01 -0.07 0.04 0.01 -0.05 -0.01 0.01 6 6 0.05 0.03 0.00 -0.03 -0.03 0.02 -0.03 -0.11 -0.01 7 1 -0.18 -0.03 -0.01 0.69 0.15 -0.14 -0.15 -0.15 0.09 8 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 -0.01 9 8 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 11 17 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.38 -0.03 0.09 -0.60 -0.21 0.10 -0.12 -0.09 0.02 13 1 0.63 -0.55 -0.19 0.05 -0.03 -0.01 0.34 -0.49 -0.20 14 7 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 15 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.05 0.02 16 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 17 1 0.07 0.18 0.00 0.10 0.14 -0.00 -0.09 -0.60 0.02 34 35 36 A A A Frequencies -- 1368.7009 1383.3083 1431.8690 Red. masses -- 7.1454 9.5860 3.6057 Frc consts -- 7.8867 10.8075 4.3556 IR Inten -- 283.3930 130.4070 99.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.11 -0.10 -0.01 0.08 0.02 -0.01 2 6 0.05 -0.05 -0.02 -0.04 0.05 0.01 -0.08 0.05 0.02 3 6 -0.00 0.02 0.00 0.02 -0.02 -0.00 0.03 0.04 -0.00 4 6 -0.01 0.11 0.01 0.05 -0.02 -0.01 0.03 -0.28 -0.03 5 6 -0.05 -0.13 0.01 0.04 -0.04 -0.00 -0.11 0.30 0.03 6 6 0.04 0.01 -0.02 -0.02 0.08 0.02 -0.05 -0.11 0.01 7 1 -0.24 -0.06 0.14 -0.02 0.10 -0.05 0.65 0.05 -0.13 8 7 0.22 0.25 -0.02 0.25 0.29 -0.02 0.04 0.05 -0.03 9 8 -0.22 0.01 -0.08 -0.27 0.01 -0.09 -0.03 0.01 -0.01 10 8 0.05 -0.21 0.09 0.05 -0.25 0.11 0.01 -0.08 0.04 11 17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 12 1 -0.39 -0.09 0.07 0.17 0.02 -0.03 0.46 0.17 -0.08 13 1 -0.14 0.17 0.09 -0.05 0.05 -0.01 0.17 -0.22 -0.05 14 7 0.21 -0.07 0.14 -0.27 0.08 -0.17 0.05 -0.00 0.03 15 8 -0.05 0.23 -0.05 0.06 -0.26 0.06 -0.01 0.04 -0.01 16 8 -0.16 -0.17 -0.06 0.20 0.20 0.08 -0.03 -0.03 -0.01 17 1 -0.46 0.10 -0.17 0.54 0.06 0.20 -0.02 0.03 -0.05 37 38 39 A A A Frequencies -- 1460.7766 1554.3774 1648.2439 Red. masses -- 2.3529 6.7734 7.1201 Frc consts -- 2.9582 9.6420 11.3967 IR Inten -- 79.1851 52.8203 127.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.01 -0.03 -0.12 0.00 0.09 -0.01 -0.02 2 6 -0.02 0.16 0.02 -0.31 0.19 0.07 -0.31 0.14 0.07 3 6 -0.18 -0.14 0.02 0.29 -0.10 -0.06 0.34 -0.05 -0.07 4 6 0.10 0.11 -0.01 0.02 0.10 0.00 -0.09 0.03 0.02 5 6 0.02 -0.07 -0.01 -0.32 0.01 0.05 0.30 -0.09 -0.05 6 6 -0.03 0.04 0.01 0.39 0.01 -0.07 -0.33 0.02 0.06 7 1 0.06 0.07 -0.01 -0.37 -0.21 0.05 0.30 0.20 -0.06 8 7 0.00 0.00 0.00 -0.02 0.01 -0.02 0.14 -0.11 0.09 9 8 -0.00 -0.00 -0.00 0.04 -0.00 0.02 -0.11 0.02 -0.04 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.08 -0.04 11 17 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 12 1 0.71 0.11 -0.13 -0.21 -0.28 0.01 -0.28 -0.26 0.03 13 1 0.46 -0.34 -0.13 0.16 -0.37 -0.05 0.14 -0.39 -0.07 14 7 0.03 -0.02 0.02 -0.00 0.01 -0.00 0.05 -0.01 0.02 15 8 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 16 8 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.03 -0.02 -0.01 17 1 0.01 0.03 -0.03 -0.02 -0.06 -0.00 0.03 -0.03 -0.01 40 41 42 A A A Frequencies -- 1698.6549 1755.2317 2973.7787 Red. masses -- 12.6954 14.3412 1.0789 Frc consts -- 21.5827 26.0318 5.6216 IR Inten -- 264.0483 233.8388 60.5065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.02 -0.06 -0.00 0.03 -0.01 -0.07 2 6 0.11 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.00 -0.00 3 6 -0.14 0.02 0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 4 6 0.09 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 5 6 -0.21 0.10 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.00 6 6 0.17 -0.04 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.00 7 1 -0.18 -0.16 0.01 -0.07 0.03 0.02 0.00 -0.01 0.00 8 7 0.51 -0.42 0.29 -0.02 0.02 -0.01 0.00 0.00 -0.00 9 8 -0.31 0.07 -0.12 0.01 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.11 0.28 -0.13 0.00 -0.01 0.00 0.00 -0.00 0.00 11 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.15 0.11 -0.02 0.04 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.05 0.14 0.02 0.07 -0.01 -0.02 0.01 0.00 0.00 14 7 -0.01 0.03 -0.00 0.22 0.80 0.03 -0.00 0.00 -0.00 15 8 0.00 -0.02 0.00 0.04 -0.38 0.06 0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 -0.23 -0.30 -0.08 0.00 0.00 0.00 17 1 -0.04 -0.02 0.00 0.01 0.06 -0.00 -0.33 0.10 0.93 43 44 45 A A A Frequencies -- 3232.1756 3233.4712 3243.9381 Red. masses -- 1.0917 1.0901 1.0976 Frc consts -- 6.7196 6.7150 6.8053 IR Inten -- 41.2916 10.9956 21.1409 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 -0.01 -0.00 0.00 0.04 0.04 -0.00 -0.05 -0.04 0.00 3 6 0.00 -0.00 -0.00 0.02 -0.06 -0.01 0.02 -0.06 -0.01 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 0.02 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 1 -0.24 0.96 0.02 -0.01 0.05 0.00 0.02 -0.06 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.19 0.73 0.10 -0.17 0.62 0.09 13 1 0.06 0.06 -0.01 -0.46 -0.45 0.04 0.55 0.52 -0.04 14 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 202.98596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1513.905634 3759.996329 5068.588912 X 0.999945 0.009817 -0.003646 Y -0.009827 0.999948 -0.002645 Z 0.003620 0.002681 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05721 0.02304 0.01709 Rotational constants (GHZ): 1.19211 0.47998 0.35606 Zero-point vibrational energy 277373.3 (Joules/Mol) 66.29380 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.24 67.68 84.36 146.59 253.56 (Kelvin) 291.09 329.58 393.36 435.48 479.47 562.34 684.56 688.91 766.11 816.16 906.76 958.37 1059.12 1066.95 1097.30 1157.66 1198.77 1216.02 1343.71 1375.63 1463.38 1541.37 1589.42 1617.94 1639.41 1705.78 1827.36 1956.09 1969.26 1990.27 2060.14 2101.73 2236.40 2371.46 2443.99 2525.39 4278.60 4650.38 4652.24 4667.30 Zero-point correction= 0.105646 (Hartree/Particle) Thermal correction to Energy= 0.116905 Thermal correction to Enthalpy= 0.117849 Thermal correction to Gibbs Free Energy= 0.066169 Sum of electronic and zero-point Energies= -1100.976666 Sum of electronic and thermal Energies= -1100.965407 Sum of electronic and thermal Enthalpies= -1100.964463 Sum of electronic and thermal Free Energies= -1101.016144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.359 40.045 108.771 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.828 Rotational 0.889 2.981 31.734 Vibrational 71.582 34.083 35.209 Vibration 1 0.594 1.982 5.414 Vibration 2 0.595 1.979 4.938 Vibration 3 0.596 1.974 4.503 Vibration 4 0.604 1.948 3.418 Vibration 5 0.628 1.872 2.368 Vibration 6 0.639 1.837 2.112 Vibration 7 0.652 1.797 1.886 Vibration 8 0.676 1.722 1.575 Vibration 9 0.694 1.669 1.402 Vibration 10 0.715 1.609 1.244 Vibration 11 0.759 1.490 0.997 Vibration 12 0.832 1.304 0.722 Vibration 13 0.835 1.297 0.713 Vibration 14 0.887 1.178 0.582 Vibration 15 0.923 1.102 0.510 Q Log10(Q) Ln(Q) Total Bot 0.366926D-30 -30.435422 -70.080148 Total V=0 0.143970D+19 18.158273 41.810968 Vib (Bot) 0.167878D-44 -44.775007 -103.098263 Vib (Bot) 1 0.559314D+01 0.747656 1.721541 Vib (Bot) 2 0.439612D+01 0.643070 1.480723 Vib (Bot) 3 0.352238D+01 0.546836 1.259137 Vib (Bot) 4 0.201362D+01 0.303978 0.699936 Vib (Bot) 5 0.114116D+01 0.057347 0.132045 Vib (Bot) 6 0.984672D+00 -0.006709 -0.015447 Vib (Bot) 7 0.860170D+00 -0.065416 -0.150625 Vib (Bot) 8 0.705652D+00 -0.151409 -0.348633 Vib (Bot) 9 0.627379D+00 -0.202470 -0.466204 Vib (Bot) 10 0.559555D+00 -0.252157 -0.580614 Vib (Bot) 11 0.459057D+00 -0.338133 -0.778581 Vib (Bot) 12 0.352777D+00 -0.452500 -1.041920 Vib (Bot) 13 0.349643D+00 -0.456375 -1.050843 Vib (Bot) 14 0.299655D+00 -0.523378 -1.205122 Vib (Bot) 15 0.272049D+00 -0.565353 -1.301774 Vib (V=0) 0.658700D+04 3.818687 8.792853 Vib (V=0) 1 0.611544D+01 0.786428 1.810817 Vib (V=0) 2 0.492447D+01 0.692359 1.594216 Vib (V=0) 3 0.405769D+01 0.608279 1.400614 Vib (V=0) 4 0.257477D+01 0.410739 0.945761 Vib (V=0) 5 0.174589D+01 0.242017 0.557265 Vib (V=0) 6 0.160435D+01 0.205298 0.472716 Vib (V=0) 7 0.149493D+01 0.174622 0.402082 Vib (V=0) 8 0.136484D+01 0.135081 0.311036 Vib (V=0) 9 0.130225D+01 0.114694 0.264094 Vib (V=0) 10 0.125040D+01 0.097049 0.223464 Vib (V=0) 11 0.117877D+01 0.071430 0.164474 Vib (V=0) 12 0.111192D+01 0.046075 0.106092 Vib (V=0) 13 0.111012D+01 0.045371 0.104471 Vib (V=0) 14 0.108292D+01 0.034596 0.079659 Vib (V=0) 15 0.106922D+01 0.029067 0.066929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.113672D+09 8.055653 18.548826 Rotational 0.192279D+07 6.283932 14.469289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004118 -0.000001782 -0.000006461 2 6 0.000006460 -0.000002470 0.000002357 3 6 -0.000023228 0.000001850 0.000011122 4 6 0.000016100 0.000000788 -0.000039472 5 6 -0.000026462 0.000000274 0.000026894 6 6 0.000016910 -0.000006675 0.000001093 7 1 -0.000003600 0.000002047 0.000000052 8 7 0.000019627 0.000023553 0.000011117 9 8 -0.000010612 -0.000012850 -0.000012050 10 8 0.000000292 -0.000004137 -0.000007229 11 17 0.000000256 -0.000010107 0.000004940 12 1 0.000003463 0.000004018 -0.000000271 13 1 -0.000001802 -0.000001491 -0.000000650 14 7 -0.000002965 -0.000010189 0.000004827 15 8 0.000005247 0.000005426 -0.000007276 16 8 0.000004105 0.000010637 0.000007384 17 1 0.000000327 0.000001110 0.000003624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039472 RMS 0.000011319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021995 RMS 0.000005865 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 --- 0.00123 0.00319 0.00391 0.00965 0.01198 Eigenvalues --- 0.01702 0.01886 0.02050 0.02301 0.03189 Eigenvalues --- 0.03947 0.04054 0.05268 0.07394 0.10820 Eigenvalues --- 0.11151 0.11156 0.11628 0.12405 0.15638 Eigenvalues --- 0.16977 0.17373 0.18364 0.19281 0.20970 Eigenvalues --- 0.21662 0.25416 0.26198 0.28633 0.30889 Eigenvalues --- 0.32757 0.33402 0.35729 0.36388 0.36910 Eigenvalues --- 0.37101 0.37694 0.39805 0.47155 0.49404 Eigenvalues --- 0.55791 0.65441 0.67757 0.80732 0.84986 Angle between quadratic step and forces= 69.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032172 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78468 -0.00000 0.00000 0.00001 0.00001 2.78469 R2 2.77916 0.00000 0.00000 0.00001 0.00001 2.77916 R3 3.05636 -0.00001 0.00000 -0.00006 -0.00006 3.05630 R4 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09376 R5 2.57428 -0.00001 0.00000 -0.00002 -0.00002 2.57426 R6 2.05175 0.00000 0.00000 0.00000 0.00000 2.05175 R7 2.69849 0.00002 0.00000 0.00005 0.00005 2.69854 R8 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R9 2.70941 -0.00002 0.00000 -0.00009 -0.00009 2.70933 R10 3.17890 0.00000 0.00000 0.00002 0.00002 3.17892 R11 2.56982 -0.00001 0.00000 -0.00002 -0.00002 2.56980 R12 2.82457 0.00001 0.00000 0.00008 0.00008 2.82465 R13 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 R14 2.30618 -0.00002 0.00000 -0.00004 -0.00004 2.30614 R15 2.30669 0.00001 0.00000 0.00001 0.00001 2.30670 R16 2.28303 0.00001 0.00000 0.00001 0.00001 2.28304 R17 2.28366 -0.00000 0.00000 -0.00000 -0.00000 2.28366 A1 2.03545 0.00000 0.00000 0.00002 0.00002 2.03547 A2 1.95678 -0.00001 0.00000 -0.00001 -0.00001 1.95677 A3 1.89422 -0.00000 0.00000 -0.00004 -0.00004 1.89418 A4 1.94166 0.00000 0.00000 0.00000 0.00000 1.94167 A5 1.88506 -0.00000 0.00000 -0.00002 -0.00002 1.88505 A6 1.72204 0.00000 0.00000 0.00004 0.00004 1.72208 A7 2.10884 -0.00000 0.00000 0.00001 0.00001 2.10885 A8 2.06038 -0.00000 0.00000 -0.00002 -0.00002 2.06035 A9 2.11385 0.00000 0.00000 0.00001 0.00001 2.11386 A10 2.10563 -0.00001 0.00000 -0.00005 -0.00005 2.10558 A11 2.11346 0.00001 0.00000 0.00006 0.00006 2.11352 A12 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06377 A13 2.09351 0.00001 0.00000 0.00004 0.00004 2.09355 A14 2.05111 -0.00001 0.00000 -0.00004 -0.00004 2.05107 A15 2.13686 0.00000 0.00000 -0.00001 -0.00001 2.13685 A16 2.10396 0.00000 0.00000 0.00001 0.00001 2.10397 A17 2.13958 0.00001 0.00000 0.00001 0.00001 2.13959 A18 2.03933 -0.00001 0.00000 -0.00002 -0.00002 2.03931 A19 2.10906 -0.00000 0.00000 -0.00002 -0.00002 2.10904 A20 2.07976 -0.00000 0.00000 -0.00001 -0.00001 2.07975 A21 2.09426 0.00000 0.00000 0.00003 0.00003 2.09430 A22 2.02919 0.00000 0.00000 -0.00000 -0.00000 2.02919 A23 2.01777 -0.00000 0.00000 -0.00000 -0.00000 2.01777 A24 2.23537 -0.00000 0.00000 0.00000 0.00000 2.23538 A25 2.00541 -0.00000 0.00000 -0.00001 -0.00001 2.00541 A26 2.00424 -0.00001 0.00000 -0.00003 -0.00003 2.00421 A27 2.27234 0.00001 0.00000 0.00003 0.00003 2.27237 D1 0.12681 -0.00000 0.00000 -0.00018 -0.00018 0.12663 D2 -3.03155 -0.00000 0.00000 -0.00014 -0.00014 -3.03169 D3 2.39379 0.00000 0.00000 -0.00016 -0.00016 2.39363 D4 -0.76457 0.00000 0.00000 -0.00012 -0.00012 -0.76470 D5 -2.00578 -0.00000 0.00000 -0.00014 -0.00014 -2.00592 D6 1.11904 -0.00000 0.00000 -0.00010 -0.00010 1.11894 D7 -0.15944 -0.00000 0.00000 0.00017 0.00017 -0.15926 D8 2.99730 0.00000 0.00000 0.00023 0.00023 2.99753 D9 -2.43355 0.00000 0.00000 0.00017 0.00017 -2.43339 D10 0.72319 0.00000 0.00000 0.00022 0.00022 0.72341 D11 1.97794 -0.00000 0.00000 0.00012 0.00012 1.97806 D12 -1.14851 0.00000 0.00000 0.00018 0.00018 -1.14833 D13 -2.78541 -0.00000 0.00000 -0.00022 -0.00022 -2.78562 D14 0.40333 -0.00000 0.00000 -0.00018 -0.00018 0.40315 D15 -0.47093 -0.00000 0.00000 -0.00019 -0.00019 -0.47112 D16 2.71780 0.00000 0.00000 -0.00016 -0.00016 2.71765 D17 1.50567 -0.00000 0.00000 -0.00019 -0.00019 1.50549 D18 -1.58877 0.00000 0.00000 -0.00016 -0.00016 -1.58893 D19 -0.04743 -0.00000 0.00000 -0.00015 -0.00015 -0.04758 D20 3.12138 -0.00000 0.00000 -0.00000 -0.00000 3.12138 D21 3.11145 -0.00000 0.00000 -0.00019 -0.00019 3.11126 D22 -0.00292 -0.00000 0.00000 -0.00004 -0.00004 -0.00297 D23 -0.00732 0.00000 0.00000 0.00050 0.00050 -0.00683 D24 -3.08779 0.00001 0.00000 0.00060 0.00060 -3.08719 D25 3.10781 0.00000 0.00000 0.00035 0.00035 3.10816 D26 0.02734 0.00000 0.00000 0.00046 0.00046 0.02780 D27 -0.02546 -0.00000 0.00000 -0.00051 -0.00051 -0.02597 D28 -3.13900 -0.00000 0.00000 -0.00051 -0.00051 -3.13951 D29 3.05190 -0.00001 0.00000 -0.00062 -0.00062 3.05128 D30 -0.06164 -0.00001 0.00000 -0.00062 -0.00062 -0.06226 D31 0.11165 0.00000 0.00000 0.00017 0.00017 0.11181 D32 -3.04522 0.00000 0.00000 0.00011 0.00011 -3.04511 D33 -3.05644 0.00000 0.00000 0.00017 0.00017 -3.05627 D34 0.06988 0.00000 0.00000 0.00011 0.00011 0.07000 D35 -0.64095 -0.00000 0.00000 0.00019 0.00019 -0.64076 D36 2.54114 0.00000 0.00000 0.00022 0.00022 2.54136 D37 2.52772 -0.00000 0.00000 0.00018 0.00018 2.52791 D38 -0.57338 0.00000 0.00000 0.00022 0.00022 -0.57316 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.636106D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4707 -DE/DX = 0.0 ! ! R3 R(1,14) 1.6173 -DE/DX = 0.0 ! ! R4 R(1,17) 1.108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3622 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.428 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4337 -DE/DX = 0.0 ! ! R10 R(4,11) 1.6822 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3599 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4947 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2204 -DE/DX = 0.0 ! ! R15 R(8,10) 1.2207 -DE/DX = 0.0 ! ! R16 R(14,15) 1.2081 -DE/DX = 0.0 ! ! R17 R(14,16) 1.2085 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6239 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.1144 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.5288 -DE/DX = 0.0 ! ! A4 A(6,1,14) 111.2493 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.0052 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8282 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.0495 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.1152 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.641 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.0959 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.2451 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9518 -DE/DX = 0.0 ! ! A14 A(3,4,11) 117.5177 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4327 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5485 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.5893 -DE/DX = 0.0 ! ! A18 A(6,5,8) 116.8439 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.839 -DE/DX = 0.0 ! ! A20 A(1,6,7) 119.1609 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.9943 -DE/DX = 0.0 ! ! A22 A(5,8,9) 116.2642 -DE/DX = 0.0 ! ! A23 A(5,8,10) 115.6097 -DE/DX = 0.0 ! ! A24 A(9,8,10) 128.0777 -DE/DX = 0.0 ! ! A25 A(1,14,15) 114.9013 -DE/DX = 0.0 ! ! A26 A(1,14,16) 114.8326 -DE/DX = 0.0 ! ! A27 A(15,14,16) 130.1974 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.2555 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -173.703 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 137.1447 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -43.8138 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -114.931 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) 64.1105 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.1252 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 171.7459 -DE/DX = 0.0 ! ! D9 D(14,1,6,5) -139.4228 -DE/DX = 0.0 ! ! D10 D(14,1,6,7) 41.4482 -DE/DX = 0.0 ! ! D11 D(17,1,6,5) 113.3345 -DE/DX = 0.0 ! ! D12 D(17,1,6,7) -65.7945 -DE/DX = 0.0 ! ! D13 D(2,1,14,15) -159.6045 -DE/DX = 0.0 ! ! D14 D(2,1,14,16) 23.0986 -DE/DX = 0.0 ! ! D15 D(6,1,14,15) -26.9934 -DE/DX = 0.0 ! ! D16 D(6,1,14,16) 155.7097 -DE/DX = 0.0 ! ! D17 D(17,1,14,15) 86.258 -DE/DX = 0.0 ! ! D18 D(17,1,14,16) -91.0389 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -2.726 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.842 -DE/DX = 0.0 ! ! D21 D(13,2,3,4) 178.262 -DE/DX = 0.0 ! ! D22 D(13,2,3,12) -0.1699 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.3911 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -176.8831 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 178.0846 -DE/DX = 0.0 ! ! D26 D(12,3,4,11) 1.5927 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.488 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -179.8808 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 174.8256 -DE/DX = 0.0 ! ! D30 D(11,4,5,8) -3.5672 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 6.4064 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -174.4718 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -175.1113 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 4.0105 -DE/DX = 0.0 ! ! D35 D(4,5,8,9) -36.7129 -DE/DX = 0.0 ! ! D36 D(4,5,8,10) 145.6091 -DE/DX = 0.0 ! ! D37 D(6,5,8,9) 144.8384 -DE/DX = 0.0 ! ! D38 D(6,5,8,10) -32.8396 -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 0.231950D+01 0.589558D+01 0.196656D+02 x -0.157939D+01 -0.401440D+01 -0.133906D+02 y 0.826613D+00 0.210104D+01 0.700832D+01 z 0.148403D+01 0.377202D+01 0.125821D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109874D+03 0.162816D+02 0.181158D+02 aniso 0.107531D+03 0.159344D+02 0.177294D+02 xx 0.145404D+03 0.215466D+02 0.239738D+02 yx 0.249497D+02 0.369717D+01 0.411365D+01 yy 0.577079D+02 0.855142D+01 0.951474D+01 zx 0.260074D+02 0.385389D+01 0.428803D+01 zy 0.206203D+02 0.305562D+01 0.339983D+01 zz 0.126510D+03 0.187469D+02 0.208587D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.37047581 -0.11027411 -0.16477295 6 1.93488625 -1.17817993 1.87645843 6 4.50256122 -1.20518004 1.69413228 6 5.73318814 -0.29727909 -0.52917804 6 4.26205139 0.63856970 -2.60303175 6 1.69450284 0.61914560 -2.49685883 1 0.59494831 1.17285028 -4.14035739 7 5.43291269 1.60884725 -4.98333177 8 7.40474308 2.78113609 -4.74652082 8 4.24618685 1.19719224 -6.91802261 17 8.90040742 -0.53763973 -0.65699646 1 5.66358239 -1.95734412 3.20726607 1 0.98219713 -1.91315980 3.53834395 7 -2.06945672 -1.84743859 -0.77332519 8 -2.99993140 -1.51107769 -2.83082894 8 -2.73044904 -3.20633352 0.93886906 1 -0.62153208 1.57997799 0.57199213 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.231950D+01 0.589558D+01 0.196656D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.231950D+01 0.589558D+01 0.196656D+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 0.109874D+03 0.162816D+02 0.181158D+02 aniso 0.107531D+03 0.159344D+02 0.177294D+02 xx 0.169579D+03 0.251290D+02 0.279598D+02 yx 0.175066D+02 0.259421D+01 0.288645D+01 yy 0.588768D+02 0.872464D+01 0.970747D+01 zx -0.215962D+01 -0.320022D+00 -0.356073D+00 zy -0.205557D+02 -0.304604D+01 -0.338917D+01 zz 0.101166D+03 0.149913D+02 0.166801D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H4Cl1N2O4(1+)\BESSELMAN\14 -Jul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H4O4N2Cl(+1) para-nitration of ortho-chloronitrobenzene \\1,1\C,0.1913522515,-0.0558972452,0.0985009707\C,-0.0340033264,-0.069 7863548,1.5546888255\C,1.0041517489,0.0837200313,2.4232498625\C,2.3434 543042,0.2040347415,1.9427140463\C,2.6056257628,0.1546066842,0.5339942 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IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 29 minutes 37.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.6 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jul 14 08:38:04 2021.