Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198786/Gau-1503094.inp" -scrdir="/scratch/webmo-1704971/198786/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503095. 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 17-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- C6H5O2NCl(+1) meta arenium nitration chlorobenzene -------------------------------------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Cl 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50894 B2 1.34283 B3 1.34282 B4 1.34032 B5 1.56286 B6 1.09177 B7 1.73088 B8 1.10408 B9 1.10425 B10 1.10417 B11 1.51628 B12 1.22327 B13 1.21906 B14 1.11578 A1 125.19221 A2 124.786 A3 122.50218 A4 118.78189 A5 121.00543 A6 121.13096 A7 118.23734 A8 117.53541 A9 116.13072 A10 110.81054 A11 118.54694 A12 110.25572 A13 109.04509 D1 0.57493 D2 0.52697 D3 9.19697 D4 148.60346 D5 -179.80278 D6 -179.64415 D7 -179.28404 D8 170.69736 D9 112.37529 D10 67.53125 D11 -116.79301 D12 -127.23362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 1.5972 estimate D2E/DX2 ! ! R3 R(1,12) 1.5163 estimate D2E/DX2 ! ! R4 R(1,15) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.3428 estimate D2E/DX2 ! ! R6 R(2,11) 1.1042 estimate D2E/DX2 ! ! R7 R(3,4) 1.3428 estimate D2E/DX2 ! ! R8 R(3,10) 1.1043 estimate D2E/DX2 ! ! R9 R(4,5) 1.3403 estimate D2E/DX2 ! ! R10 R(4,9) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.5629 estimate D2E/DX2 ! ! R12 R(5,8) 1.7309 estimate D2E/DX2 ! ! R13 R(6,7) 1.0918 estimate D2E/DX2 ! ! R14 R(12,13) 1.2233 estimate D2E/DX2 ! ! R15 R(12,14) 1.2191 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.5607 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.8105 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.0451 estimate D2E/DX2 ! ! A4 A(6,1,12) 111.3129 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.6988 estimate D2E/DX2 ! ! A6 A(12,1,15) 109.3342 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1922 estimate D2E/DX2 ! ! A8 A(1,2,11) 116.1307 estimate D2E/DX2 ! ! A9 A(3,2,11) 118.6717 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.786 estimate D2E/DX2 ! ! A11 A(2,3,10) 117.5354 estimate D2E/DX2 ! ! A12 A(4,3,10) 117.6784 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.5022 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.2373 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.2603 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.7819 estimate D2E/DX2 ! ! A17 A(4,5,8) 121.131 estimate D2E/DX2 ! ! A18 A(6,5,8) 119.4774 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.2735 estimate D2E/DX2 ! ! A20 A(1,6,7) 120.5645 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.0054 estimate D2E/DX2 ! ! A22 A(1,12,13) 118.5469 estimate D2E/DX2 ! ! A23 A(1,12,14) 110.2557 estimate D2E/DX2 ! ! A24 A(13,12,14) 131.0189 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.1574 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 170.6974 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 112.3753 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -66.77 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -127.2336 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 53.6211 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 18.1948 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -149.6369 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -104.0328 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 88.1355 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 136.1297 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -31.7019 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 67.5313 estimate D2E/DX2 ! ! D14 D(2,1,12,14) -116.793 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -171.5511 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 4.1247 estimate D2E/DX2 ! ! D17 D(15,1,12,13) -52.6877 estimate D2E/DX2 ! ! D18 D(15,1,12,14) 122.9881 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.5749 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -179.284 estimate D2E/DX2 ! ! D21 D(11,2,3,4) 179.7003 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -0.1587 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.527 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -179.6441 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.6142 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.2146 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 9.197 estimate D2E/DX2 ! ! D28 D(3,4,5,8) -179.8028 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -170.6302 estimate D2E/DX2 ! ! D30 D(9,4,5,8) 0.37 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -19.1714 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 148.6035 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 169.6766 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -22.5485 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= 83 maximum allowed number of steps= 100. 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 1.508941 3 6 0 1.097392 0.000000 2.282843 4 6 0 2.359019 0.011066 1.823139 5 6 0 2.648589 0.033868 0.514673 6 6 0 1.490349 0.267012 -0.508387 7 1 0 1.670454 0.782034 -1.454049 8 17 0 4.288539 0.042411 -0.038889 9 1 0 3.182878 0.003762 2.558124 10 1 0 0.950307 -0.012235 3.377186 11 1 0 -0.991202 -0.014788 1.995239 12 7 0 -0.539547 -1.310644 -0.538702 13 8 0 -1.721321 -1.572859 -0.362509 14 8 0 0.324019 -1.894714 -1.170546 15 1 0 -0.638165 0.839728 -0.364092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508941 0.000000 3 C 2.532912 1.342830 0.000000 4 C 2.981430 2.379877 1.342815 0.000000 5 C 2.698344 2.829265 2.352400 1.340318 0.000000 6 C 1.597152 2.522310 2.831373 2.501221 1.562859 7 H 2.348670 3.490172 3.860613 3.436345 2.322147 8 Cl 4.288925 4.559511 3.946600 2.681637 1.730878 9 H 4.083470 3.351345 2.103579 1.104084 2.112360 10 H 3.508364 2.096085 1.104251 2.097636 3.328704 11 H 2.227932 1.104168 2.108355 3.354738 3.929698 12 N 1.516278 2.490329 3.515462 3.965715 3.616839 13 O 2.359713 2.989842 4.173358 4.892346 4.737841 14 O 2.250580 3.297663 4.014218 4.090889 3.458760 15 H 1.115778 2.149570 3.274685 3.801811 3.496340 6 7 8 9 10 6 C 0.000000 7 H 1.091770 0.000000 8 Cl 2.846179 3.066608 0.000000 9 H 3.512470 4.357828 2.822846 0.000000 10 H 3.932849 4.948768 4.776646 2.378128 0.000000 11 H 3.536334 4.429100 5.658323 4.211903 2.383116 12 N 2.571069 3.178249 5.038947 5.017414 4.386309 13 O 3.704218 4.270961 6.231552 5.921740 4.853706 14 O 2.543981 3.009691 4.555273 5.067570 4.961636 15 H 2.208936 2.553635 5.001388 4.882474 4.152860 11 12 13 14 15 11 H 0.000000 12 N 2.881682 0.000000 13 O 2.918842 1.223270 0.000000 14 O 3.909748 1.219062 2.222596 0.000000 15 H 2.534024 2.159702 2.644580 3.008877 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 1.203061 0.133225 0.739959 2 6 0 1.005994 1.537760 0.224837 3 6 0 -0.144493 2.028603 -0.263675 4 6 0 -1.293824 1.340165 -0.354478 5 6 0 -1.405817 0.068509 0.053934 6 6 0 -0.225607 -0.571641 0.853834 7 1 0 -0.409097 -1.335154 1.612345 8 17 0 -2.904013 -0.787173 -0.084475 9 1 0 -2.175743 1.849803 -0.780493 10 1 0 -0.143557 3.074321 -0.618421 11 1 0 1.894223 2.193279 0.247870 12 7 0 2.132321 -0.648239 -0.168274 13 8 0 3.308032 -0.315681 -0.227419 14 8 0 1.541856 -1.592054 -0.664939 15 1 0 1.641151 0.179509 1.765091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2345942 0.7318769 0.5947487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.1633856877 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.83D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.704165815 A.U. after 18 cycles NFock= 18 Conv=0.24D-08 -V/T= 2.0033 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.74332 -19.36534 -19.35872 -14.75590 -10.48463 Alpha occ. eigenvalues -- -10.47112 -10.46945 -10.42869 -10.42800 -10.39341 Alpha occ. eigenvalues -- -9.65661 -7.42192 -7.41147 -7.41054 -1.42983 Alpha occ. eigenvalues -- -1.26819 -1.11007 -1.05690 -1.01743 -0.95077 Alpha occ. eigenvalues -- -0.90704 -0.83646 -0.80839 -0.75017 -0.74901 Alpha occ. eigenvalues -- -0.73614 -0.71320 -0.68714 -0.67477 -0.65476 Alpha occ. eigenvalues -- -0.63930 -0.60293 -0.58232 -0.57625 -0.53045 Alpha occ. eigenvalues -- -0.51280 -0.50682 -0.49768 -0.49600 -0.45006 Alpha virt. eigenvalues -- -0.36548 -0.26879 -0.24857 -0.16861 -0.15038 Alpha virt. eigenvalues -- -0.14031 -0.12568 -0.11757 -0.10882 -0.10150 Alpha virt. eigenvalues -- -0.09795 -0.08519 -0.06623 -0.06023 -0.05504 Alpha virt. eigenvalues -- -0.05105 -0.04509 -0.04065 -0.02674 -0.01913 Alpha virt. eigenvalues -- -0.01406 -0.01294 -0.00614 -0.00306 0.00350 Alpha virt. eigenvalues -- 0.00911 0.01241 0.01772 0.02937 0.03557 Alpha virt. eigenvalues -- 0.03660 0.04311 0.04827 0.05622 0.06015 Alpha virt. eigenvalues -- 0.06131 0.06716 0.07577 0.08062 0.08567 Alpha virt. eigenvalues -- 0.09318 0.10642 0.11120 0.11587 0.12080 Alpha virt. eigenvalues -- 0.12658 0.13672 0.14305 0.15289 0.16565 Alpha virt. eigenvalues -- 0.18505 0.18537 0.20156 0.21170 0.22757 Alpha virt. eigenvalues -- 0.22837 0.23996 0.25034 0.26138 0.26377 Alpha virt. eigenvalues -- 0.27868 0.29086 0.29873 0.30996 0.31286 Alpha virt. eigenvalues -- 0.31907 0.33454 0.34075 0.34904 0.35527 Alpha virt. eigenvalues -- 0.36176 0.36595 0.37544 0.38574 0.39899 Alpha virt. eigenvalues -- 0.41298 0.42189 0.44398 0.45163 0.45978 Alpha virt. eigenvalues -- 0.46320 0.47213 0.48546 0.50368 0.50745 Alpha virt. eigenvalues -- 0.51462 0.53382 0.56485 0.57847 0.58343 Alpha virt. eigenvalues -- 0.59459 0.60722 0.60802 0.63353 0.63665 Alpha virt. eigenvalues -- 0.65391 0.66761 0.69367 0.70584 0.70763 Alpha virt. eigenvalues -- 0.73827 0.74541 0.78988 0.80114 0.81270 Alpha virt. eigenvalues -- 0.82201 0.85187 0.87740 0.89547 0.93100 Alpha virt. eigenvalues -- 0.93578 0.95091 0.96361 0.97613 0.98735 Alpha virt. eigenvalues -- 0.99657 1.01188 1.01610 1.02350 1.04723 Alpha virt. eigenvalues -- 1.07043 1.09298 1.10448 1.11564 1.12459 Alpha virt. eigenvalues -- 1.13271 1.14465 1.18426 1.19367 1.25211 Alpha virt. eigenvalues -- 1.25932 1.28513 1.29628 1.32007 1.33412 Alpha virt. eigenvalues -- 1.37778 1.40257 1.42038 1.44418 1.44949 Alpha virt. eigenvalues -- 1.46547 1.50030 1.51034 1.53447 1.55119 Alpha virt. eigenvalues -- 1.56810 1.59059 1.64515 1.67561 1.73080 Alpha virt. eigenvalues -- 1.75352 1.82186 1.84120 1.89472 1.94689 Alpha virt. eigenvalues -- 1.96378 2.01559 2.03460 2.08438 2.10335 Alpha virt. eigenvalues -- 2.11298 2.18581 2.19431 2.20726 2.23911 Alpha virt. eigenvalues -- 2.24420 2.28523 2.32107 2.34857 2.35395 Alpha virt. eigenvalues -- 2.37985 2.39174 2.40481 2.44261 2.49197 Alpha virt. eigenvalues -- 2.51418 2.53020 2.55860 2.57227 2.59738 Alpha virt. eigenvalues -- 2.62449 2.62981 2.64525 2.68453 2.69623 Alpha virt. eigenvalues -- 2.77062 2.79976 2.86034 2.86560 2.92149 Alpha virt. eigenvalues -- 2.94381 2.96051 2.98201 3.02331 3.03402 Alpha virt. eigenvalues -- 3.05897 3.09639 3.13782 3.22337 3.23111 Alpha virt. eigenvalues -- 3.23788 3.25229 3.28023 3.30795 3.31783 Alpha virt. eigenvalues -- 3.33546 3.36492 3.37797 3.40620 3.41611 Alpha virt. eigenvalues -- 3.43785 3.44692 3.46876 3.51094 3.52818 Alpha virt. eigenvalues -- 3.53495 3.56386 3.59837 3.61805 3.63625 Alpha virt. eigenvalues -- 3.64819 3.68842 3.72702 3.80066 3.82930 Alpha virt. eigenvalues -- 3.98061 4.04820 4.16787 4.20355 4.35522 Alpha virt. eigenvalues -- 4.42504 4.48366 4.63664 4.68968 4.72718 Alpha virt. eigenvalues -- 4.80340 4.85699 4.86474 4.89335 4.91907 Alpha virt. eigenvalues -- 5.10550 5.20453 5.74435 6.12567 6.53628 Alpha virt. eigenvalues -- 6.58393 6.60589 6.66518 6.74853 6.78216 Alpha virt. eigenvalues -- 6.81825 6.98114 7.07021 7.08954 9.69257 Alpha virt. eigenvalues -- 23.37228 23.51451 23.70548 23.77194 23.92695 Alpha virt. eigenvalues -- 23.98471 25.70633 26.02398 27.16161 35.32697 Alpha virt. eigenvalues -- 49.75646 49.80956 215.69046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.669530 -1.797178 1.016025 -1.561553 1.059585 -1.916255 2 C -1.797178 7.025352 -0.427389 0.895085 -1.104951 1.208952 3 C 1.016025 -0.427389 6.989268 -1.038299 0.374123 -1.330480 4 C -1.561553 0.895085 -1.038299 8.304506 -1.219873 0.639031 5 C 1.059585 -1.104951 0.374123 -1.219873 6.702109 -0.380301 6 C -1.916255 1.208952 -1.330480 0.639031 -0.380301 7.583278 7 H 0.019799 -0.011977 0.010456 -0.007465 0.002165 0.334740 8 Cl 0.068987 -0.006657 0.046338 0.146336 -0.081001 0.023383 9 H 0.004696 0.017374 -0.026291 0.382950 -0.039112 0.000464 10 H 0.016324 -0.046757 0.426836 -0.079558 0.034764 -0.000819 11 H -0.033994 0.408038 -0.056109 0.030661 -0.002189 0.006919 12 N -0.042599 0.037901 0.057620 -0.037588 0.038407 0.050078 13 O -0.122609 0.041095 -0.010137 0.050687 -0.039348 0.073921 14 O -0.003909 -0.035259 0.015876 -0.046314 -0.002500 0.050707 15 H 0.503684 -0.087508 0.033402 -0.011295 0.015087 -0.094280 7 8 9 10 11 12 1 C 0.019799 0.068987 0.004696 0.016324 -0.033994 -0.042599 2 C -0.011977 -0.006657 0.017374 -0.046757 0.408038 0.037901 3 C 0.010456 0.046338 -0.026291 0.426836 -0.056109 0.057620 4 C -0.007465 0.146336 0.382950 -0.079558 0.030661 -0.037588 5 C 0.002165 -0.081001 -0.039112 0.034764 -0.002189 0.038407 6 C 0.334740 0.023383 0.000464 -0.000819 0.006919 0.050078 7 H 0.437575 0.002651 -0.000007 0.000018 -0.000089 -0.001908 8 Cl 0.002651 16.617500 -0.006170 -0.000570 0.000427 -0.002440 9 H -0.000007 -0.006170 0.477928 -0.006098 -0.000207 0.000295 10 H 0.000018 -0.000570 -0.006098 0.503284 -0.006720 -0.000384 11 H -0.000089 0.000427 -0.000207 -0.006720 0.473575 -0.005624 12 N -0.001908 -0.002440 0.000295 -0.000384 -0.005624 5.997577 13 O -0.000421 0.000036 -0.000030 0.000010 0.003073 0.467189 14 O -0.005064 -0.003227 -0.000050 0.000070 -0.000930 0.315372 15 H -0.002704 -0.000748 0.000030 -0.000177 -0.002663 -0.011913 13 14 15 1 C -0.122609 -0.003909 0.503684 2 C 0.041095 -0.035259 -0.087508 3 C -0.010137 0.015876 0.033402 4 C 0.050687 -0.046314 -0.011295 5 C -0.039348 -0.002500 0.015087 6 C 0.073921 0.050707 -0.094280 7 H -0.000421 -0.005064 -0.002704 8 Cl 0.000036 -0.003227 -0.000748 9 H -0.000030 -0.000050 0.000030 10 H 0.000010 0.000070 -0.000177 11 H 0.003073 -0.000930 -0.002663 12 N 0.467189 0.315372 -0.011913 13 O 7.677274 -0.042424 -0.013916 14 O -0.042424 7.844944 0.005831 15 H -0.013916 0.005831 0.453383 Mulliken charges: 1 1 C 0.119466 2 C -0.116119 3 C -0.081239 4 C -0.447311 5 C 0.643035 6 C -0.249338 7 H 0.222232 8 Cl 0.195156 9 H 0.194228 10 H 0.159778 11 H 0.185832 12 N 0.138017 13 O -0.084400 14 O -0.093123 15 H 0.213789 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.333254 2 C 0.069713 3 C 0.078538 4 C -0.253083 5 C 0.643035 6 C -0.027107 8 Cl 0.195156 12 N 0.138017 13 O -0.084400 14 O -0.093123 Electronic spatial extent (au): = 1745.0837 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4045 Y= 4.1973 Z= 2.6726 Tot= 5.1703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7170 YY= -48.9028 ZZ= -56.1335 XY= 1.7049 XZ= 5.5445 YZ= -5.4222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5341 YY= 3.3483 ZZ= -3.8824 XY= 1.7049 XZ= 5.5445 YZ= -5.4222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9095 YYY= 20.3709 ZZZ= 5.4092 XYY= -3.4058 XXY= 3.4904 XXZ= 1.6670 XZZ= 5.7093 YZZ= -5.0744 YYZ= -2.5892 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1418.6607 YYYY= -450.8640 ZZZZ= -132.1879 XXXY= 26.3650 XXXZ= 26.4044 YYYX= 4.0783 YYYZ= -23.3791 ZZZX= 5.2783 ZZZY= -4.7354 XXYY= -295.8334 XXZZ= -260.5402 YYZZ= -107.8807 XXYZ= -6.9208 YYXZ= 11.5865 ZZXY= -0.8267 N-N= 5.711633856877D+02 E-N=-3.240471121127D+03 KE= 8.937504744674D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050345979 0.048685311 0.018171097 2 6 -0.036943858 -0.006944624 -0.001850386 3 6 -0.061012931 0.002730055 0.050569526 4 6 0.054389440 -0.007516758 0.022110557 5 6 -0.041533753 0.023835398 -0.115901778 6 6 0.028784603 -0.019902463 0.070695286 7 1 0.001885735 -0.013330074 -0.000037307 8 17 -0.009250874 0.000791607 -0.000107346 9 1 -0.006273871 0.000150635 -0.009727384 10 1 0.000327416 0.001004715 -0.012615060 11 1 0.009852117 -0.005457361 -0.007345315 12 7 -0.016835124 0.003693195 -0.011008575 13 8 0.032591892 0.002007822 -0.002721863 14 8 -0.010912486 -0.017783329 -0.001909440 15 1 0.004585715 -0.011964127 0.001677987 ------------------------------------------------------------------- Cartesian Forces: Max 0.115901778 RMS 0.030269845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095687868 RMS 0.018330798 Search for a local minimum. Step number 1 out of a maximum of 83 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 0.00267 0.00269 0.00617 0.01501 Eigenvalues --- 0.01552 0.01648 0.02714 0.02845 0.02863 Eigenvalues --- 0.05396 0.05787 0.06587 0.14781 0.15840 Eigenvalues --- 0.16000 0.16000 0.16000 0.19269 0.21960 Eigenvalues --- 0.23104 0.23756 0.24697 0.25000 0.25000 Eigenvalues --- 0.26310 0.30728 0.30815 0.31996 0.32416 Eigenvalues --- 0.33216 0.33225 0.33234 0.34609 0.53179 Eigenvalues --- 0.54093 0.56767 0.93949 0.95800 RFO step: Lambda=-6.63899369D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.05766227 RMS(Int)= 0.00218980 Iteration 2 RMS(Cart)= 0.00267996 RMS(Int)= 0.00052686 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00052686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85149 -0.00513 0.00000 -0.01582 -0.01521 2.83628 R2 3.01818 -0.03422 0.00000 -0.09202 -0.09167 2.92651 R3 2.86535 0.01428 0.00000 0.02768 0.02768 2.89303 R4 2.10851 -0.01217 0.00000 -0.02283 -0.02283 2.08569 R5 2.53758 0.00296 0.00000 0.00524 0.00552 2.54310 R6 2.08657 -0.01201 0.00000 -0.02182 -0.02182 2.06476 R7 2.53755 0.06933 0.00000 0.08523 0.08492 2.62247 R8 2.08673 -0.01256 0.00000 -0.02282 -0.02282 2.06391 R9 2.53283 0.04818 0.00000 0.05928 0.05866 2.59150 R10 2.08642 -0.01116 0.00000 -0.02027 -0.02027 2.06614 R11 2.95338 -0.09569 0.00000 -0.21141 -0.21179 2.74158 R12 3.27088 -0.00873 0.00000 -0.01619 -0.01619 3.25470 R13 2.06315 -0.00594 0.00000 -0.01044 -0.01044 2.05270 R14 2.31164 -0.03231 0.00000 -0.02327 -0.02327 2.28838 R15 2.30369 0.00178 0.00000 0.00126 0.00126 2.30495 A1 1.89474 0.02749 0.00000 0.06614 0.06669 1.96143 A2 1.93401 -0.00897 0.00000 -0.02426 -0.02464 1.90936 A3 1.90320 -0.00423 0.00000 0.00548 0.00463 1.90782 A4 1.94278 -0.01428 0.00000 -0.03063 -0.03023 1.91255 A5 1.87970 -0.00160 0.00000 0.00395 0.00223 1.88193 A6 1.90824 0.00199 0.00000 -0.01890 -0.01898 1.88926 A7 2.18502 -0.01591 0.00000 -0.04889 -0.04801 2.13700 A8 2.02686 0.00559 0.00000 0.01686 0.01641 2.04328 A9 2.07121 0.01033 0.00000 0.03196 0.03150 2.10272 A10 2.17793 -0.02335 0.00000 -0.04608 -0.04612 2.13181 A11 2.05138 0.01027 0.00000 0.01853 0.01854 2.06992 A12 2.05388 0.01308 0.00000 0.02754 0.02756 2.08144 A13 2.13807 -0.00385 0.00000 0.00980 0.00884 2.14691 A14 2.06363 0.00514 0.00000 0.00539 0.00587 2.06950 A15 2.08148 -0.00128 0.00000 -0.01518 -0.01470 2.06678 A16 2.07314 -0.00067 0.00000 0.00153 0.00020 2.07334 A17 2.11413 0.00624 0.00000 0.01350 0.01399 2.12813 A18 2.08527 -0.00494 0.00000 -0.01157 -0.01108 2.07420 A19 2.04681 0.01870 0.00000 0.02943 0.02946 2.07627 A20 2.10425 -0.00762 0.00000 -0.00566 -0.00584 2.09841 A21 2.11194 -0.01003 0.00000 -0.01743 -0.01787 2.09407 A22 2.06903 -0.01019 0.00000 -0.02191 -0.02276 2.04627 A23 1.92433 0.02914 0.00000 0.06815 0.06730 1.99162 A24 2.28671 -0.01836 0.00000 -0.04061 -0.04146 2.24525 D1 -0.17728 0.00862 0.00000 0.03416 0.03385 -0.14343 D2 2.97923 0.00800 0.00000 0.03967 0.03976 3.01899 D3 1.96132 0.00335 0.00000 0.02441 0.02378 1.98510 D4 -1.16536 0.00273 0.00000 0.02992 0.02968 -1.13567 D5 -2.22065 -0.00250 0.00000 -0.01058 -0.01153 -2.23218 D6 0.93587 -0.00312 0.00000 -0.00507 -0.00563 0.93023 D7 0.31756 -0.00173 0.00000 -0.02734 -0.02866 0.28890 D8 -2.61166 -0.00607 0.00000 -0.05817 -0.05928 -2.67093 D9 -1.81572 0.00018 0.00000 -0.02181 -0.02211 -1.83782 D10 1.53826 -0.00416 0.00000 -0.05263 -0.05272 1.48554 D11 2.37591 0.00720 0.00000 0.01698 0.01674 2.39265 D12 -0.55330 0.00286 0.00000 -0.01385 -0.01387 -0.56718 D13 1.17864 -0.01290 0.00000 -0.05747 -0.05772 1.12092 D14 -2.03842 -0.00658 0.00000 0.00887 0.00862 -2.02980 D15 -2.99413 0.00619 0.00000 -0.01082 -0.01050 -3.00463 D16 0.07199 0.01252 0.00000 0.05552 0.05584 0.12783 D17 -0.91957 -0.00331 0.00000 -0.03687 -0.03694 -0.95651 D18 2.14655 0.00301 0.00000 0.02947 0.02940 2.17595 D19 0.01003 -0.00199 0.00000 -0.01162 -0.01167 -0.00164 D20 -3.12910 -0.00212 0.00000 -0.00768 -0.00736 -3.13646 D21 3.13636 -0.00140 0.00000 -0.01740 -0.01792 3.11844 D22 -0.00277 -0.00153 0.00000 -0.01346 -0.01361 -0.01638 D23 0.00920 -0.00170 0.00000 -0.00122 -0.00068 0.00852 D24 -3.13538 -0.00062 0.00000 0.00022 0.00064 -3.13475 D25 -3.13486 -0.00157 0.00000 -0.00518 -0.00503 -3.13989 D26 0.00375 -0.00049 0.00000 -0.00373 -0.00372 0.00003 D27 0.16052 -0.00148 0.00000 -0.01219 -0.01195 0.14857 D28 -3.13815 0.00264 0.00000 0.01213 0.01202 -3.12613 D29 -2.97806 -0.00258 0.00000 -0.01369 -0.01329 -2.99135 D30 0.00646 0.00154 0.00000 0.01064 0.01068 0.01713 D31 -0.33460 0.00565 0.00000 0.03438 0.03389 -0.30071 D32 2.59362 0.01034 0.00000 0.06690 0.06596 2.65958 D33 2.96142 0.00059 0.00000 0.00818 0.00840 2.96981 D34 -0.39355 0.00528 0.00000 0.04070 0.04047 -0.35308 Item Value Threshold Converged? Maximum Force 0.095688 0.000450 NO RMS Force 0.018331 0.000300 NO Maximum Displacement 0.207154 0.001800 NO RMS Displacement 0.059223 0.001200 NO Predicted change in Energy=-3.465677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055921 0.034022 0.034306 2 6 0 -0.037651 0.001524 1.531927 3 6 0 1.050834 -0.006545 2.323246 4 6 0 2.338950 0.012773 1.807260 5 6 0 2.604518 0.051168 0.462406 6 6 0 1.505518 0.260854 -0.461175 7 1 0 1.687318 0.730807 -1.423474 8 17 0 4.214840 0.051756 -0.148510 9 1 0 3.181578 -0.001717 2.503821 10 1 0 0.909877 -0.035550 3.405897 11 1 0 -1.039272 -0.035970 1.966867 12 7 0 -0.481951 -1.280346 -0.537409 13 8 0 -1.654424 -1.524276 -0.357909 14 8 0 0.351650 -1.943290 -1.131842 15 1 0 -0.566397 0.859430 -0.352438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500893 0.000000 3 C 2.496145 1.345752 0.000000 4 C 2.890681 2.392524 1.387753 0.000000 5 C 2.584358 2.850859 2.424869 1.371361 0.000000 6 C 1.548640 2.533985 2.833944 2.429393 1.450783 7 H 2.296103 3.498824 3.871267 3.373106 2.204475 8 Cl 4.162973 4.572754 4.015460 2.710262 1.722312 9 H 3.983655 3.362740 2.138388 1.093356 2.122067 10 H 3.478750 2.100226 1.092174 2.144813 3.397567 11 H 2.222417 1.092622 2.120475 3.382342 3.943121 12 N 1.530924 2.474418 3.486451 3.889359 3.506972 13 O 2.346787 2.917790 4.100063 4.795572 4.614491 14 O 2.314546 3.321073 4.022123 4.051403 3.405129 15 H 1.103698 2.136915 3.244169 3.717817 3.372234 6 7 8 9 10 6 C 0.000000 7 H 1.086244 0.000000 8 Cl 2.735307 2.911188 0.000000 9 H 3.416038 4.265331 2.846990 0.000000 10 H 3.923887 4.951216 4.854299 2.444485 0.000000 11 H 3.529795 4.417766 5.664646 4.255005 2.422807 12 N 2.516176 3.087972 4.897508 4.930052 4.363068 13 O 3.630784 4.169900 6.080789 5.821906 4.791470 14 O 2.576714 3.003306 4.457734 4.999624 4.954005 15 H 2.159386 2.498578 4.853262 4.790314 4.135874 11 12 13 14 15 11 H 0.000000 12 N 2.851399 0.000000 13 O 2.828082 1.210956 0.000000 14 O 3.895450 1.219728 2.190634 0.000000 15 H 2.530716 2.149415 2.620284 3.050495 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 1.125408 0.142668 0.748782 2 6 0 1.074444 1.546690 0.220762 3 6 0 -0.046658 2.083899 -0.294589 4 6 0 -1.236179 1.373697 -0.375278 5 6 0 -1.367020 0.082656 0.068260 6 6 0 -0.275808 -0.513372 0.815776 7 1 0 -0.478218 -1.298183 1.538983 8 17 0 -2.851274 -0.780671 -0.065946 9 1 0 -2.110255 1.865343 -0.810827 10 1 0 -0.011709 3.110541 -0.665573 11 1 0 2.001963 2.123403 0.251310 12 7 0 2.045056 -0.700976 -0.137920 13 8 0 3.216401 -0.395541 -0.170723 14 8 0 1.479345 -1.613472 -0.716762 15 1 0 1.543388 0.151827 1.770231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1748176 0.7670067 0.6134400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 576.0153971950 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.88D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.003415 0.001919 0.009401 Ang= 1.17 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.741084377 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038979531 0.033540528 0.009474766 2 6 -0.018719380 -0.005996048 -0.006782411 3 6 -0.019096267 0.002591622 0.023167564 4 6 0.019535588 -0.008024804 0.016068787 5 6 -0.033578932 0.016089736 -0.066120859 6 6 0.015833546 -0.007846539 0.046546063 7 1 -0.000603574 -0.012142724 -0.003419378 8 17 -0.000983544 0.001011742 0.002558048 9 1 -0.003059650 0.000418548 -0.003581888 10 1 0.002362727 0.001020257 -0.005649318 11 1 0.004359286 -0.004296848 -0.003689991 12 7 -0.010415860 -0.012470157 -0.010655768 13 8 0.012200883 0.003794800 -0.000243516 14 8 -0.006362317 -0.000727331 0.002407398 15 1 -0.000452036 -0.006962781 -0.000079496 ------------------------------------------------------------------- Cartesian Forces: Max 0.066120859 RMS 0.017595739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054341391 RMS 0.009279471 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.69D-02 DEPred=-3.47D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0365D+00 Trust test= 1.07D+00 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00260 0.00563 0.01476 Eigenvalues --- 0.01559 0.01631 0.02703 0.02845 0.02863 Eigenvalues --- 0.05032 0.06217 0.06336 0.15363 0.15719 Eigenvalues --- 0.15995 0.16022 0.16090 0.19004 0.19719 Eigenvalues --- 0.21975 0.23299 0.24371 0.24911 0.25068 Eigenvalues --- 0.27336 0.30636 0.30854 0.32045 0.32558 Eigenvalues --- 0.33215 0.33228 0.33342 0.34625 0.53240 Eigenvalues --- 0.53948 0.58519 0.93782 0.96182 RFO step: Lambda=-1.21210883D-02 EMin= 2.29998513D-03 Quartic linear search produced a step of 0.83007. Iteration 1 RMS(Cart)= 0.09201288 RMS(Int)= 0.01459783 Iteration 2 RMS(Cart)= 0.01777794 RMS(Int)= 0.00476455 Iteration 3 RMS(Cart)= 0.00017117 RMS(Int)= 0.00476124 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00476124 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00476124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83628 -0.00410 -0.01262 -0.01290 -0.02441 2.81187 R2 2.92651 -0.02313 -0.07610 -0.06096 -0.13623 2.79028 R3 2.89303 0.01285 0.02297 0.03950 0.06247 2.95550 R4 2.08569 -0.00492 -0.01895 0.00035 -0.01860 2.06709 R5 2.54310 0.00495 0.00458 0.01131 0.01622 2.55932 R6 2.06476 -0.00532 -0.01811 -0.00221 -0.02032 2.04443 R7 2.62247 0.02204 0.07049 -0.01404 0.05569 2.67816 R8 2.06391 -0.00593 -0.01895 -0.00426 -0.02321 2.04070 R9 2.59150 0.02475 0.04869 0.02052 0.06811 2.65960 R10 2.06614 -0.00465 -0.01683 -0.00050 -0.01733 2.04882 R11 2.74158 -0.05434 -0.17580 -0.09057 -0.26689 2.47469 R12 3.25470 -0.00183 -0.01344 0.00938 -0.00406 3.25064 R13 2.05270 -0.00233 -0.00867 0.00044 -0.00823 2.04448 R14 2.28838 -0.01261 -0.01932 -0.00119 -0.02050 2.26787 R15 2.30495 -0.00513 0.00104 -0.01079 -0.00975 2.29521 A1 1.96143 0.01276 0.05536 0.01305 0.06844 2.02987 A2 1.90936 -0.00633 -0.02046 -0.02827 -0.05050 1.85887 A3 1.90782 -0.00053 0.00384 0.01769 0.01746 1.92528 A4 1.91255 -0.00400 -0.02509 0.01985 -0.00290 1.90965 A5 1.88193 -0.00033 0.00185 0.02483 0.02218 1.90411 A6 1.88926 -0.00194 -0.01576 -0.04892 -0.06475 1.82451 A7 2.13700 -0.00695 -0.03986 -0.00342 -0.04217 2.09483 A8 2.04328 0.00183 0.01362 -0.00419 0.00889 2.05217 A9 2.10272 0.00512 0.02615 0.00774 0.03329 2.13601 A10 2.13181 -0.01214 -0.03828 -0.01680 -0.05592 2.07588 A11 2.06992 0.00774 0.01539 0.03275 0.04856 2.11848 A12 2.08144 0.00440 0.02288 -0.01593 0.00737 2.08880 A13 2.14691 -0.00320 0.00734 -0.00827 -0.00327 2.14364 A14 2.06950 0.00244 0.00487 -0.00233 0.00361 2.07311 A15 2.06678 0.00075 -0.01221 0.01057 -0.00059 2.06619 A16 2.07334 0.00119 0.00017 0.01643 0.01385 2.08719 A17 2.12813 -0.00323 0.01161 -0.04311 -0.03075 2.09738 A18 2.07420 0.00237 -0.00920 0.02902 0.02072 2.09491 A19 2.07627 0.00976 0.02446 0.02093 0.04289 2.11917 A20 2.09841 -0.00592 -0.00485 -0.02196 -0.02984 2.06856 A21 2.09407 -0.00321 -0.01484 0.01838 0.00039 2.09446 A22 2.04627 -0.00629 -0.01890 -0.01436 -0.05449 1.99178 A23 1.99162 0.00827 0.05586 -0.02886 0.00578 1.99740 A24 2.24525 -0.00197 -0.03442 0.03937 -0.01820 2.22704 D1 -0.14343 0.00497 0.02810 0.05278 0.07983 -0.06360 D2 3.01899 0.00483 0.03300 0.04570 0.07890 3.09789 D3 1.98510 0.00399 0.01974 0.06688 0.08447 2.06957 D4 -1.13567 0.00385 0.02464 0.05981 0.08354 -1.05213 D5 -2.23218 -0.00240 -0.00957 0.00136 -0.01129 -2.24347 D6 0.93023 -0.00254 -0.00468 -0.00572 -0.01222 0.91801 D7 0.28890 -0.00297 -0.02379 -0.08010 -0.10795 0.18095 D8 -2.67093 -0.00661 -0.04921 -0.19028 -0.24170 -2.91263 D9 -1.83782 -0.00068 -0.01835 -0.06688 -0.08749 -1.92531 D10 1.48554 -0.00433 -0.04376 -0.17705 -0.22124 1.26430 D11 2.39265 0.00402 0.01390 -0.03346 -0.02108 2.37157 D12 -0.56718 0.00037 -0.01152 -0.14363 -0.15484 -0.72201 D13 1.12092 -0.00539 -0.04791 0.21217 0.16210 1.28302 D14 -2.02980 -0.00421 0.00716 -0.19383 -0.18321 -2.21301 D15 -3.00463 0.00373 -0.00872 0.22286 0.21186 -2.79277 D16 0.12783 0.00491 0.04635 -0.18314 -0.13345 -0.00562 D17 -0.95651 0.00001 -0.03066 0.23569 0.20104 -0.75547 D18 2.17595 0.00119 0.02441 -0.17031 -0.14427 2.03168 D19 -0.00164 -0.00118 -0.00969 -0.01379 -0.02400 -0.02564 D20 -3.13646 -0.00115 -0.00611 -0.01841 -0.02372 3.12301 D21 3.11844 -0.00108 -0.01487 -0.00663 -0.02337 3.09507 D22 -0.01638 -0.00106 -0.01129 -0.01124 -0.02308 -0.03946 D23 0.00852 -0.00030 -0.00056 0.00463 0.00574 0.01425 D24 -3.13475 -0.00037 0.00053 -0.01883 -0.01706 3.13138 D25 -3.13989 -0.00031 -0.00418 0.00945 0.00562 -3.13427 D26 0.00003 -0.00038 -0.00308 -0.01400 -0.01717 -0.01714 D27 0.14857 -0.00165 -0.00992 -0.03858 -0.04719 0.10138 D28 -3.12613 0.00139 0.00998 -0.01562 -0.00653 -3.13266 D29 -2.99135 -0.00158 -0.01104 -0.01514 -0.02449 -3.01584 D30 0.01713 0.00145 0.00886 0.00781 0.01617 0.03331 D31 -0.30071 0.00401 0.02813 0.07650 0.10258 -0.19814 D32 2.65958 0.00735 0.05475 0.18210 0.23516 2.89474 D33 2.96981 0.00150 0.00697 0.05982 0.06595 3.03577 D34 -0.35308 0.00484 0.03359 0.16543 0.19854 -0.15454 Item Value Threshold Converged? Maximum Force 0.054341 0.000450 NO RMS Force 0.009279 0.000300 NO Maximum Displacement 0.480765 0.001800 NO RMS Displacement 0.099228 0.001200 NO Predicted change in Energy=-2.290144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137431 0.036410 0.091997 2 6 0 -0.045337 -0.031305 1.567152 3 6 0 1.033704 -0.010553 2.385360 4 6 0 2.328432 0.044368 1.811618 5 6 0 2.545484 0.095409 0.421991 6 6 0 1.523025 0.208259 -0.388419 7 1 0 1.680982 0.476397 -1.424584 8 17 0 4.147877 0.147278 -0.201397 9 1 0 3.190071 0.070567 2.469153 10 1 0 0.925661 -0.041453 3.459389 11 1 0 -1.056222 -0.115316 1.943302 12 7 0 -0.454070 -1.289135 -0.490327 13 8 0 -1.653193 -1.336807 -0.480971 14 8 0 0.306514 -1.905806 -1.208943 15 1 0 -0.489049 0.826328 -0.332350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487976 0.000000 3 C 2.462727 1.354335 0.000000 4 C 2.785255 2.387524 1.417222 0.000000 5 C 2.431275 2.835455 2.480227 1.407402 0.000000 6 C 1.476550 2.518215 2.825095 2.348553 1.309550 7 H 2.208202 3.491192 3.895095 3.328490 2.074212 8 Cl 4.022692 4.554416 4.051457 2.715364 1.720165 9 H 3.869193 3.360335 2.159519 1.084187 2.146389 10 H 3.459292 2.126853 1.079892 2.165706 3.445047 11 H 2.207977 1.081867 2.138733 3.390977 3.915493 12 N 1.563983 2.445898 3.481065 3.849610 3.427333 13 O 2.328165 2.912790 4.146591 4.797599 4.527193 14 O 2.343766 3.368124 4.127930 4.124939 3.417279 15 H 1.093855 2.130851 3.225693 3.625778 3.211178 6 7 8 9 10 6 C 0.000000 7 H 1.081891 0.000000 8 Cl 2.632213 2.773099 0.000000 9 H 3.311151 4.195621 2.838154 0.000000 10 H 3.901900 4.969092 4.880539 2.473999 0.000000 11 H 3.492011 4.380077 5.634833 4.282765 2.496365 12 N 2.482232 2.923763 4.829563 4.887441 4.365848 13 O 3.533293 3.910862 5.994422 5.843043 4.884145 14 O 2.573409 2.758724 4.470612 5.074381 5.064828 15 H 2.105610 2.454478 4.688213 4.685672 4.139050 11 12 13 14 15 11 H 0.000000 12 N 2.768210 0.000000 13 O 2.779481 1.200107 0.000000 14 O 3.872926 1.214571 2.166600 0.000000 15 H 2.527246 2.121641 2.460991 2.977565 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 1.029436 0.169555 0.683757 2 6 0 1.066957 1.572717 0.189993 3 6 0 -0.057123 2.149921 -0.297348 4 6 0 -1.249869 1.386738 -0.355900 5 6 0 -1.324673 0.053054 0.087354 6 6 0 -0.291884 -0.489468 0.682281 7 1 0 -0.406546 -1.418162 1.225300 8 17 0 -2.805618 -0.814430 -0.027711 9 1 0 -2.150534 1.854302 -0.737536 10 1 0 -0.058749 3.172123 -0.645583 11 1 0 2.016988 2.089363 0.220894 12 7 0 2.017313 -0.644314 -0.214997 13 8 0 3.176218 -0.427980 0.009493 14 8 0 1.533480 -1.635283 -0.723986 15 1 0 1.458513 0.108869 1.688111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1535257 0.7920150 0.6196757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.3978231191 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.02D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000628 0.002117 -0.004038 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.747620723 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0027 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 0.011574378 0.012183080 0.023908954 2 6 -0.001781062 0.000078338 -0.008109504 3 6 0.009846645 0.002122891 -0.000425867 4 6 -0.005388940 -0.003499913 0.013053176 5 6 0.040951883 0.001849908 0.025855930 6 6 -0.040916306 0.005936271 -0.033160724 7 1 -0.002361971 -0.006150852 -0.003208927 8 17 0.006733077 0.000702302 0.001915657 9 1 0.000929832 -0.001159353 0.000559212 10 1 0.000507556 -0.000211329 0.001669939 11 1 -0.001537223 -0.002416067 0.000480125 12 7 -0.009853430 0.017971903 -0.055561395 13 8 -0.007929601 -0.012000060 0.018443752 14 8 0.003134414 -0.012808013 0.015696171 15 1 -0.003909253 -0.002599105 -0.001116499 ------------------------------------------------------------------- Cartesian Forces: Max 0.055561395 RMS 0.015641322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058298274 RMS 0.009044180 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.54D-03 DEPred=-2.29D-02 R= 2.85D-01 Trust test= 2.85D-01 RLast= 7.81D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00454 0.01389 0.01523 Eigenvalues --- 0.01557 0.01611 0.02701 0.02847 0.02869 Eigenvalues --- 0.04496 0.05948 0.06843 0.15511 0.15991 Eigenvalues --- 0.15997 0.16028 0.16519 0.19254 0.20513 Eigenvalues --- 0.22010 0.23474 0.24565 0.25002 0.26911 Eigenvalues --- 0.28131 0.30719 0.32027 0.32386 0.33188 Eigenvalues --- 0.33224 0.33248 0.34605 0.39545 0.51426 Eigenvalues --- 0.54018 0.59537 0.93922 0.96214 RFO step: Lambda=-2.27580135D-02 EMin= 2.29583008D-03 Quartic linear search produced a step of -0.37274. Iteration 1 RMS(Cart)= 0.06315747 RMS(Int)= 0.02602418 Iteration 2 RMS(Cart)= 0.02454462 RMS(Int)= 0.01010463 Iteration 3 RMS(Cart)= 0.00132605 RMS(Int)= 0.01000138 Iteration 4 RMS(Cart)= 0.00002700 RMS(Int)= 0.01000135 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.01000135 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81187 -0.00073 0.00910 -0.02074 -0.01187 2.80000 R2 2.79028 0.00332 0.05078 -0.09363 -0.04316 2.74711 R3 2.95550 0.01931 -0.02329 0.08238 0.05909 3.01459 R4 2.06709 0.00080 0.00693 -0.01102 -0.00409 2.06300 R5 2.55932 0.00998 -0.00605 0.02211 0.01614 2.57546 R6 2.04443 0.00179 0.00758 -0.01086 -0.00328 2.04115 R7 2.67816 -0.00555 -0.02076 0.02796 0.00750 2.68566 R8 2.04070 0.00162 0.00865 -0.01336 -0.00471 2.03599 R9 2.65960 0.00779 -0.02539 0.05587 0.03071 2.69032 R10 2.04882 0.00105 0.00646 -0.00987 -0.00341 2.04541 R11 2.47469 0.05830 0.09948 -0.07103 0.02840 2.50310 R12 3.25064 0.00560 0.00151 0.00826 0.00977 3.26041 R13 2.04448 0.00120 0.00307 -0.00345 -0.00039 2.04409 R14 2.26787 0.00854 0.00764 -0.00778 -0.00013 2.26774 R15 2.29521 -0.00082 0.00363 -0.00876 -0.00512 2.29008 A1 2.02987 -0.00193 -0.02551 0.04783 0.02188 2.05175 A2 1.85887 -0.00105 0.01882 -0.04137 -0.02216 1.83671 A3 1.92528 0.00140 -0.00651 0.01950 0.01285 1.93813 A4 1.90965 0.00446 0.00108 0.01183 0.01250 1.92214 A5 1.90411 0.00177 -0.00827 0.03013 0.02266 1.92677 A6 1.82451 -0.00506 0.02414 -0.08453 -0.06042 1.76409 A7 2.09483 0.00791 0.01572 -0.01368 0.00166 2.09648 A8 2.05217 -0.00400 -0.00331 -0.00264 -0.00583 2.04634 A9 2.13601 -0.00391 -0.01241 0.01607 0.00383 2.13984 A10 2.07588 0.00570 0.02085 -0.02797 -0.00693 2.06896 A11 2.11848 -0.00217 -0.01810 0.03252 0.01431 2.13279 A12 2.08880 -0.00353 -0.00275 -0.00458 -0.00743 2.08137 A13 2.14364 -0.00123 0.00122 -0.00535 -0.00379 2.13985 A14 2.07311 0.00067 -0.00135 0.00388 0.00239 2.07550 A15 2.06619 0.00056 0.00022 0.00118 0.00126 2.06745 A16 2.08719 -0.00504 -0.00516 0.00169 -0.00367 2.08351 A17 2.09738 -0.00413 0.01146 -0.03494 -0.02368 2.07369 A18 2.09491 0.00930 -0.00772 0.03799 0.03009 2.12500 A19 2.11917 -0.00510 -0.01599 0.01728 0.00120 2.12037 A20 2.06856 -0.00043 0.01112 -0.02882 -0.01678 2.05178 A21 2.09446 0.00555 -0.00015 0.01580 0.01657 2.11103 A22 1.99178 0.00514 0.02031 0.03318 0.00487 1.99665 A23 1.99740 0.00866 -0.00215 0.08064 0.02991 2.02731 A24 2.22704 -0.00201 0.00679 0.05397 0.01080 2.23784 D1 -0.06360 -0.00021 -0.02976 0.07165 0.04252 -0.02107 D2 3.09789 0.00035 -0.02941 0.08533 0.05627 -3.12902 D3 2.06957 0.00350 -0.03149 0.08675 0.05591 2.12548 D4 -1.05213 0.00405 -0.03114 0.10043 0.06966 -0.98247 D5 -2.24347 -0.00230 0.00421 -0.02450 -0.01969 -2.26316 D6 0.91801 -0.00175 0.00456 -0.01082 -0.00594 0.91207 D7 0.18095 -0.00232 0.04024 -0.12269 -0.08175 0.09919 D8 -2.91263 -0.00278 0.09009 -0.22531 -0.13479 -3.04743 D9 -1.92531 -0.00307 0.03261 -0.11105 -0.07797 -2.00328 D10 1.26430 -0.00354 0.08246 -0.21366 -0.13101 1.13329 D11 2.37157 -0.00040 0.00786 -0.03322 -0.02491 2.34666 D12 -0.72201 -0.00087 0.05771 -0.13584 -0.07795 -0.79996 D13 1.28302 -0.01544 -0.06042 -0.24696 -0.30357 0.97945 D14 -2.21301 0.01383 0.06829 0.18799 0.25313 -1.95988 D15 -2.79277 -0.01569 -0.07897 -0.20774 -0.28347 -3.07624 D16 -0.00562 0.01357 0.04974 0.22721 0.27324 0.26762 D17 -0.75547 -0.01421 -0.07494 -0.21169 -0.28323 -1.03871 D18 2.03168 0.01505 0.05378 0.22327 0.27347 2.30515 D19 -0.02564 -0.00032 0.00895 -0.01669 -0.00724 -0.03288 D20 3.12301 0.00012 0.00884 -0.01099 -0.00210 3.12091 D21 3.09507 -0.00090 0.00871 -0.03129 -0.02186 3.07321 D22 -0.03946 -0.00046 0.00860 -0.02559 -0.01672 -0.05619 D23 0.01425 -0.00003 -0.00214 0.00589 0.00345 0.01770 D24 3.13138 0.00023 0.00636 -0.00847 -0.00250 3.12888 D25 -3.13427 -0.00046 -0.00209 0.00044 -0.00144 -3.13572 D26 -0.01714 -0.00020 0.00640 -0.01392 -0.00740 -0.02454 D27 0.10138 -0.00185 0.01759 -0.06006 -0.04266 0.05872 D28 -3.13266 0.00026 0.00243 0.00095 0.00308 -3.12957 D29 -3.01584 -0.00211 0.00913 -0.04579 -0.03674 -3.05259 D30 0.03331 -0.00000 -0.00603 0.01522 0.00900 0.04230 D31 -0.19814 0.00263 -0.03823 0.11978 0.08193 -0.11621 D32 2.89474 0.00294 -0.08765 0.22269 0.13584 3.03058 D33 3.03577 0.00125 -0.02458 0.06277 0.03774 3.07351 D34 -0.15454 0.00155 -0.07400 0.16569 0.09165 -0.06289 Item Value Threshold Converged? Maximum Force 0.058298 0.000450 NO RMS Force 0.009044 0.000300 NO Maximum Displacement 0.350586 0.001800 NO RMS Displacement 0.078155 0.001200 NO Predicted change in Energy=-2.442551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166648 0.096712 0.061102 2 6 0 -0.044079 -0.036321 1.521691 3 6 0 1.023535 -0.044252 2.368786 4 6 0 2.330082 0.036275 1.815400 5 6 0 2.564831 0.145822 0.415511 6 6 0 1.533948 0.242557 -0.410587 7 1 0 1.682128 0.429075 -1.465717 8 17 0 4.192709 0.218969 -0.151455 9 1 0 3.181863 0.042475 2.483221 10 1 0 0.908082 -0.120371 3.437272 11 1 0 -1.060897 -0.156390 1.865708 12 7 0 -0.499029 -1.204196 -0.578697 13 8 0 -1.654699 -1.360035 -0.295449 14 8 0 0.261864 -1.998370 -1.087551 15 1 0 -0.465676 0.882690 -0.356263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481696 0.000000 3 C 2.465670 1.362877 0.000000 4 C 2.785975 2.393361 1.421192 0.000000 5 C 2.424726 2.839581 2.495396 1.423656 0.000000 6 C 1.453710 2.510307 2.840369 2.373057 1.324581 7 H 2.176769 3.481521 3.919336 3.367471 2.097240 8 Cl 4.033521 4.562342 4.057654 2.715009 1.725337 9 H 3.867961 3.367113 2.163098 1.082383 2.160285 10 H 3.463433 2.140824 1.077398 2.162658 3.456402 11 H 2.197164 1.080131 2.147212 3.396821 3.916670 12 N 1.595253 2.445923 3.514445 3.908240 3.492597 13 O 2.359353 2.765558 4.000296 4.720577 4.536243 14 O 2.391201 3.278930 4.042894 4.104197 3.487179 15 H 1.091691 2.132847 3.240812 3.639890 3.212877 6 7 8 9 10 6 C 0.000000 7 H 1.081686 0.000000 8 Cl 2.671463 2.841556 0.000000 9 H 3.336133 4.241789 2.827451 0.000000 10 H 3.915284 4.994030 4.876770 2.471196 0.000000 11 H 3.474752 4.354922 5.640054 4.292072 2.519522 12 N 2.500871 2.865628 4.921416 4.947575 4.391201 13 O 3.570578 3.962935 6.058561 5.751554 4.694445 14 O 2.664251 2.837719 4.609166 5.043992 4.941508 15 H 2.100290 2.459617 4.709885 4.698209 4.157433 11 12 13 14 15 11 H 0.000000 12 N 2.718217 0.000000 13 O 2.544005 1.200036 0.000000 14 O 3.723483 1.211860 2.169818 0.000000 15 H 2.524110 2.098972 2.539152 3.060164 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.990180 0.111403 0.751000 2 6 0 1.094410 1.491247 0.221294 3 6 0 -0.000727 2.104478 -0.309796 4 6 0 -1.219961 1.377408 -0.377792 5 6 0 -1.346080 0.044244 0.105492 6 6 0 -0.313053 -0.530874 0.702660 7 1 0 -0.410043 -1.501889 1.169317 8 17 0 -2.868775 -0.753404 -0.042644 9 1 0 -2.096502 1.862561 -0.787494 10 1 0 0.032576 3.113069 -0.687182 11 1 0 2.067488 1.959277 0.248707 12 7 0 2.052463 -0.738722 -0.081869 13 8 0 3.173824 -0.313974 -0.034682 14 8 0 1.597378 -1.571800 -0.835184 15 1 0 1.410167 0.044662 1.756458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2251786 0.7662407 0.6159257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.4122094638 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.03D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.007680 0.002979 0.003801 Ang= -1.04 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.757717916 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0028 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 -0.004336747 0.005610555 0.006774474 2 6 0.002539729 -0.000426602 -0.002933859 3 6 0.010921153 0.002970105 -0.010086273 4 6 -0.010174938 0.000580360 0.002103059 5 6 0.028322045 0.001305972 0.027432648 6 6 -0.018491060 0.003291107 -0.028134097 7 1 0.000615658 -0.002617435 -0.002019088 8 17 0.001026624 0.000555393 0.000620084 9 1 0.001869087 -0.002197567 0.000771359 10 1 -0.001342076 -0.000545620 0.003039415 11 1 -0.001962787 -0.000797433 0.001480707 12 7 0.004775184 -0.030553047 0.014327129 13 8 -0.007643284 0.007347477 -0.007976338 14 8 -0.003598677 0.011018869 -0.006194533 15 1 -0.002519910 0.004457865 0.000795312 ------------------------------------------------------------------- Cartesian Forces: Max 0.030553047 RMS 0.010249524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037086063 RMS 0.005814852 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-2.44D-02 R= 4.13D-01 Trust test= 4.13D-01 RLast= 7.68D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00254 0.00438 0.01377 0.01481 Eigenvalues --- 0.01586 0.02687 0.02843 0.02852 0.04194 Eigenvalues --- 0.04880 0.05827 0.07225 0.11404 0.15865 Eigenvalues --- 0.15991 0.16005 0.16155 0.17157 0.19368 Eigenvalues --- 0.21771 0.22036 0.23541 0.24627 0.25103 Eigenvalues --- 0.27288 0.28721 0.30765 0.32094 0.32509 Eigenvalues --- 0.33217 0.33227 0.33320 0.34623 0.51414 Eigenvalues --- 0.53923 0.58122 0.93529 0.96217 RFO step: Lambda=-2.52351382D-02 EMin= 2.30147368D-03 Quartic linear search produced a step of -0.26171. Iteration 1 RMS(Cart)= 0.08533909 RMS(Int)= 0.02682952 Iteration 2 RMS(Cart)= 0.03258012 RMS(Int)= 0.00220385 Iteration 3 RMS(Cart)= 0.00274614 RMS(Int)= 0.00066611 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00066611 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80000 -0.00263 0.00311 0.00003 0.00352 2.80352 R2 2.74711 0.01153 0.01130 0.10333 0.11503 2.86214 R3 3.01459 0.01257 -0.01546 0.06352 0.04805 3.06265 R4 2.06300 0.00436 0.00107 0.01575 0.01682 2.07982 R5 2.57546 0.00157 -0.00422 0.01144 0.00719 2.58265 R6 2.04115 0.00241 0.00086 0.01669 0.01755 2.05870 R7 2.68566 -0.00894 -0.00196 -0.03118 -0.03357 2.65210 R8 2.03599 0.00320 0.00123 0.01943 0.02066 2.05665 R9 2.69032 -0.00311 -0.00804 -0.01447 -0.02293 2.66739 R10 2.04541 0.00193 0.00089 0.01160 0.01249 2.05790 R11 2.50310 0.03709 -0.00743 0.43739 0.42998 2.93308 R12 3.26041 0.00079 -0.00256 0.01704 0.01448 3.27489 R13 2.04409 0.00160 0.00010 0.00874 0.00884 2.05293 R14 2.26774 0.00452 0.00004 0.02210 0.02214 2.28988 R15 2.29008 -0.00688 0.00134 0.00175 0.00309 2.29318 A1 2.05175 -0.00235 -0.00573 -0.02251 -0.02759 2.02416 A2 1.83671 0.00079 0.00580 0.02329 0.02918 1.86588 A3 1.93813 0.00002 -0.00336 -0.00110 -0.00440 1.93374 A4 1.92214 0.00232 -0.00327 0.01767 0.01384 1.93599 A5 1.92677 0.00056 -0.00593 0.01454 0.00866 1.93543 A6 1.76409 -0.00106 0.01581 -0.03261 -0.01664 1.74745 A7 2.09648 0.00325 -0.00043 0.04816 0.04828 2.14476 A8 2.04634 -0.00082 0.00152 -0.01670 -0.01549 2.03085 A9 2.13984 -0.00242 -0.00100 -0.03189 -0.03314 2.10670 A10 2.06896 0.00705 0.00181 0.06381 0.06535 2.13431 A11 2.13279 -0.00457 -0.00375 -0.04987 -0.05350 2.07929 A12 2.08137 -0.00249 0.00194 -0.01406 -0.01198 2.06939 A13 2.13985 0.00103 0.00099 0.00632 0.00653 2.14638 A14 2.07550 -0.00013 -0.00062 0.00326 0.00289 2.07839 A15 2.06745 -0.00088 -0.00033 -0.00897 -0.00905 2.05840 A16 2.08351 -0.00287 0.00096 -0.03516 -0.03452 2.04899 A17 2.07369 0.00002 0.00620 0.01103 0.01733 2.09102 A18 2.12500 0.00288 -0.00787 0.02582 0.01804 2.14304 A19 2.12037 -0.00603 -0.00031 -0.05630 -0.05590 2.06446 A20 2.05178 0.00328 0.00439 0.02406 0.02824 2.08002 A21 2.11103 0.00275 -0.00434 0.03221 0.02767 2.13870 A22 1.99665 0.00027 -0.00127 0.02578 0.02176 2.01841 A23 2.02731 -0.00109 -0.00783 0.03620 0.02563 2.05294 A24 2.23784 0.00404 -0.00283 -0.02609 -0.03168 2.20616 D1 -0.02107 -0.00052 -0.01113 0.00536 -0.00496 -0.02603 D2 -3.12902 -0.00061 -0.01473 0.01984 0.00602 -3.12301 D3 2.12548 0.00160 -0.01463 0.03215 0.01765 2.14313 D4 -0.98247 0.00151 -0.01823 0.04663 0.02863 -0.95384 D5 -2.26316 0.00078 0.00515 0.00578 0.01110 -2.25206 D6 0.91207 0.00069 0.00155 0.02026 0.02208 0.93415 D7 0.09919 -0.00084 0.02140 -0.04213 -0.02055 0.07864 D8 -3.04743 -0.00047 0.03528 -0.04803 -0.01291 -3.06034 D9 -2.00328 -0.00210 0.02041 -0.07147 -0.05058 -2.05385 D10 1.13329 -0.00172 0.03429 -0.07737 -0.04294 1.09035 D11 2.34666 -0.00238 0.00652 -0.04980 -0.04284 2.30383 D12 -0.79996 -0.00200 0.02040 -0.05570 -0.03520 -0.83515 D13 0.97945 0.00850 0.07945 0.08510 0.16381 1.14326 D14 -1.95988 -0.00698 -0.06625 -0.07857 -0.14535 -2.10524 D15 -3.07624 0.00758 0.07419 0.08402 0.15852 -2.91772 D16 0.26762 -0.00790 -0.07151 -0.07964 -0.15064 0.11698 D17 -1.03871 0.00862 0.07412 0.09111 0.16536 -0.87335 D18 2.30515 -0.00686 -0.07157 -0.07255 -0.14380 2.16135 D19 -0.03288 0.00007 0.00189 0.00647 0.00920 -0.02368 D20 3.12091 0.00038 0.00055 0.01748 0.01847 3.13939 D21 3.07321 0.00021 0.00572 -0.00839 -0.00180 3.07141 D22 -0.05619 0.00052 0.00438 0.00262 0.00748 -0.04871 D23 0.01770 0.00018 -0.00090 -0.00093 -0.00140 0.01630 D24 3.12888 0.00091 0.00066 0.02255 0.02341 -3.13089 D25 -3.13572 -0.00014 0.00038 -0.01188 -0.01093 3.13654 D26 -0.02454 0.00059 0.00194 0.01160 0.01388 -0.01066 D27 0.05872 -0.00094 0.01116 -0.03029 -0.01928 0.03944 D28 -3.12957 -0.00013 -0.00081 0.01075 0.00988 -3.11969 D29 -3.05259 -0.00168 0.00962 -0.05387 -0.04402 -3.09661 D30 0.04230 -0.00086 -0.00235 -0.01283 -0.01486 0.02744 D31 -0.11621 0.00133 -0.02144 0.05150 0.02992 -0.08629 D32 3.03058 0.00094 -0.03555 0.05764 0.02201 3.05259 D33 3.07351 0.00058 -0.00988 0.00969 -0.00010 3.07341 D34 -0.06289 0.00019 -0.02399 0.01582 -0.00800 -0.07089 Item Value Threshold Converged? Maximum Force 0.037086 0.000450 NO RMS Force 0.005815 0.000300 NO Maximum Displacement 0.321542 0.001800 NO RMS Displacement 0.109991 0.001200 NO Predicted change in Energy=-1.765542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113154 0.057440 0.049287 2 6 0 -0.001710 -0.042191 1.525034 3 6 0 1.082013 -0.014343 2.357254 4 6 0 2.395985 0.083451 1.874008 5 6 0 2.704080 0.179832 0.499897 6 6 0 1.515336 0.229401 -0.496850 7 1 0 1.653037 0.384332 -1.563256 8 17 0 4.358821 0.264098 -0.008058 9 1 0 3.221829 0.091220 2.583817 10 1 0 0.926980 -0.090006 3.431825 11 1 0 -1.005639 -0.184025 1.923577 12 7 0 -0.590471 -1.265332 -0.568609 13 8 0 -1.784705 -1.358193 -0.385513 14 8 0 0.091711 -1.996447 -1.256121 15 1 0 -0.559109 0.835402 -0.343320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483559 0.000000 3 C 2.504107 1.366682 0.000000 4 C 2.922602 2.426213 1.403429 0.000000 5 C 2.632666 2.901981 2.473576 1.411522 0.000000 6 C 1.514580 2.542283 2.897082 2.533340 1.552119 7 H 2.253529 3.529539 3.981885 3.529489 2.324460 8 Cl 4.251081 4.632322 4.050889 2.725350 1.732999 9 H 4.011091 3.395589 2.154365 1.088994 2.149102 10 H 3.482186 2.121463 1.088331 2.148222 3.439055 11 H 2.196125 1.089416 2.138962 3.412484 3.990147 12 N 1.620682 2.495207 3.594837 4.087116 3.752902 13 O 2.407267 2.925940 4.188887 4.966079 4.826869 14 O 2.433722 3.400392 4.238621 4.408329 3.826782 15 H 1.100591 2.138132 3.272376 3.770219 3.433539 6 7 8 9 10 6 C 0.000000 7 H 1.086365 0.000000 8 Cl 2.885399 3.123198 0.000000 9 H 3.524446 4.443562 2.835570 0.000000 10 H 3.985307 5.069812 4.871932 2.453221 0.000000 11 H 3.519191 4.421492 5.719218 4.287559 2.453297 12 N 2.583370 2.957032 5.210457 5.129489 4.437063 13 O 3.663758 4.030080 6.365313 5.998592 4.851145 14 O 2.749109 2.863595 4.987580 5.375976 5.129233 15 H 2.166594 2.566183 4.962341 4.839156 4.161317 11 12 13 14 15 11 H 0.000000 12 N 2.748197 0.000000 13 O 2.705090 1.211752 0.000000 14 O 3.820934 1.213496 2.164778 0.000000 15 H 2.525360 2.113013 2.513110 3.045675 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 1.072742 0.146675 0.717924 2 6 0 0.990593 1.533892 0.198473 3 6 0 -0.166903 2.079031 -0.281991 4 6 0 -1.366800 1.353968 -0.346350 5 6 0 -1.481735 0.017903 0.094233 6 6 0 -0.222531 -0.638314 0.721015 7 1 0 -0.238682 -1.631766 1.160312 8 17 0 -2.996643 -0.810629 -0.053669 9 1 0 -2.256255 1.837003 -0.748166 10 1 0 -0.158250 3.104424 -0.646628 11 1 0 1.922216 2.098189 0.176671 12 7 0 2.209249 -0.615312 -0.150602 13 8 0 3.339018 -0.198042 -0.016991 14 8 0 1.875009 -1.602945 -0.771438 15 1 0 1.544760 0.128993 1.712000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2178367 0.6885438 0.5609898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.9278887341 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.75D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999798 0.000030 0.000102 -0.020116 Ang= 2.31 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.736551376 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0036 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 0.030504844 0.003399806 0.004453501 2 6 -0.002886357 -0.003772632 0.000801091 3 6 -0.012710609 0.000718006 0.003401076 4 6 0.005621191 0.001809094 -0.013470534 5 6 -0.066131827 0.004961169 -0.057227662 6 6 0.050821429 -0.006828691 0.067949905 7 1 0.004154981 -0.002641216 0.003244466 8 17 -0.015150930 0.000419283 0.000293069 9 1 -0.001695062 -0.001361881 -0.002016545 10 1 0.000790170 0.000295022 -0.003576874 11 1 0.003287769 0.000208529 -0.001045880 12 7 -0.018913461 -0.017389099 -0.026592705 13 8 0.015001478 0.008680688 0.010231449 14 8 0.003964241 0.011431977 0.013254193 15 1 0.003342142 0.000069945 0.000301451 ------------------------------------------------------------------- Cartesian Forces: Max 0.067949905 RMS 0.020384804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101233716 RMS 0.013516126 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 2.12D-02 DEPred=-1.77D-02 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.21D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00253 0.00451 0.01423 0.01504 Eigenvalues --- 0.01571 0.02701 0.02846 0.02855 0.04244 Eigenvalues --- 0.05723 0.07089 0.07184 0.15701 0.15979 Eigenvalues --- 0.16004 0.16038 0.16883 0.19577 0.21593 Eigenvalues --- 0.22028 0.23482 0.24413 0.24707 0.27129 Eigenvalues --- 0.28026 0.30446 0.31136 0.32029 0.33202 Eigenvalues --- 0.33227 0.33260 0.34470 0.35055 0.51874 Eigenvalues --- 0.54108 0.58345 0.93823 0.95941 RFO step: Lambda=-2.00996119D-03 EMin= 2.30145658D-03 Quartic linear search produced a step of -0.76609. Iteration 1 RMS(Cart)= 0.06445866 RMS(Int)= 0.01643289 Iteration 2 RMS(Cart)= 0.02260510 RMS(Int)= 0.00145959 Iteration 3 RMS(Cart)= 0.00010811 RMS(Int)= 0.00145613 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00145613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80352 -0.00730 -0.00270 -0.01132 -0.01424 2.78928 R2 2.86214 -0.02411 -0.08812 0.00571 -0.08275 2.77940 R3 3.06265 -0.00106 -0.03681 0.02670 -0.01011 3.05254 R4 2.07982 -0.00210 -0.01288 0.00732 -0.00556 2.07425 R5 2.58265 -0.01392 -0.00551 -0.00438 -0.00982 2.57283 R6 2.05870 -0.00344 -0.01344 0.00180 -0.01165 2.04705 R7 2.65210 0.00326 0.02572 -0.00805 0.01801 2.67011 R8 2.05665 -0.00366 -0.01583 0.00330 -0.01253 2.04412 R9 2.66739 -0.00811 0.01757 -0.00645 0.01138 2.67877 R10 2.05790 -0.00261 -0.00957 0.00153 -0.00804 2.04986 R11 2.93308 -0.10123 -0.32940 -0.01173 -0.34124 2.59184 R12 3.27489 -0.01453 -0.01109 -0.00983 -0.02092 3.25397 R13 2.05293 -0.00303 -0.00677 0.00080 -0.00597 2.04696 R14 2.28988 -0.01390 -0.01696 -0.00047 -0.01743 2.27245 R15 2.29318 -0.01217 -0.00237 -0.00795 -0.01032 2.28285 A1 2.02416 0.00701 0.02114 0.00793 0.02842 2.05258 A2 1.86588 -0.00269 -0.02235 -0.00008 -0.02317 1.84271 A3 1.93374 -0.00145 0.00337 -0.00789 -0.00359 1.93014 A4 1.93599 -0.00279 -0.01060 0.00568 -0.00353 1.93246 A5 1.93543 -0.00262 -0.00663 -0.00462 -0.01174 1.92369 A6 1.74745 0.00164 0.01275 -0.00220 0.01035 1.75779 A7 2.14476 -0.01240 -0.03698 -0.00599 -0.04382 2.10094 A8 2.03085 0.00642 0.01187 0.00656 0.01849 2.04934 A9 2.10670 0.00599 0.02539 0.00075 0.02620 2.13290 A10 2.13431 -0.01265 -0.05006 0.00319 -0.04708 2.08723 A11 2.07929 0.00660 0.04099 -0.00406 0.03698 2.11627 A12 2.06939 0.00605 0.00918 0.00104 0.01027 2.07966 A13 2.14638 0.00056 -0.00500 0.00248 -0.00247 2.14391 A14 2.07839 0.00005 -0.00222 0.00053 -0.00168 2.07671 A15 2.05840 -0.00061 0.00693 -0.00300 0.00394 2.06234 A16 2.04899 0.00840 0.02645 0.00232 0.02841 2.07740 A17 2.09102 0.00273 -0.01327 0.00222 -0.01077 2.08025 A18 2.14304 -0.01112 -0.01382 -0.00434 -0.01785 2.12519 A19 2.06446 0.00921 0.04282 -0.00279 0.03889 2.10335 A20 2.08002 -0.00008 -0.02163 0.00960 -0.01176 2.06826 A21 2.13870 -0.00914 -0.02120 -0.00674 -0.02757 2.11112 A22 2.01841 -0.01024 -0.01667 -0.01462 -0.02505 1.99336 A23 2.05294 -0.00816 -0.01963 -0.01491 -0.02831 2.02463 A24 2.20616 0.01906 0.02427 0.02459 0.05513 2.26129 D1 -0.02603 0.00183 0.00380 0.06643 0.06816 0.04213 D2 -3.12301 0.00130 -0.00461 0.03272 0.02671 -3.09630 D3 2.14313 0.00092 -0.01352 0.07938 0.06454 2.20767 D4 -0.95384 0.00039 -0.02193 0.04567 0.02308 -0.93076 D5 -2.25206 0.00083 -0.00850 0.07329 0.06349 -2.18857 D6 0.93415 0.00030 -0.01691 0.03958 0.02204 0.95619 D7 0.07864 -0.00142 0.01575 -0.10325 -0.08899 -0.01035 D8 -3.06034 -0.00144 0.00989 -0.13266 -0.12365 3.09920 D9 -2.05385 -0.00084 0.03875 -0.11380 -0.07630 -2.13015 D10 1.09035 -0.00086 0.03289 -0.14321 -0.11096 0.97939 D11 2.30383 0.00017 0.03282 -0.11173 -0.08039 2.22343 D12 -0.83515 0.00015 0.02696 -0.14114 -0.11505 -0.95021 D13 1.14326 -0.00647 -0.12549 0.02291 -0.10222 1.04104 D14 -2.10524 0.00101 0.11135 -0.02175 0.09034 -2.01490 D15 -2.91772 -0.00140 -0.12144 0.03672 -0.08517 -3.00289 D16 0.11698 0.00608 0.11540 -0.00795 0.10739 0.22436 D17 -0.87335 -0.00465 -0.12668 0.03255 -0.09461 -0.96796 D18 2.16135 0.00283 0.11016 -0.01212 0.09795 2.25929 D19 -0.02368 0.00015 -0.00705 -0.00935 -0.01767 -0.04135 D20 3.13939 0.00006 -0.01415 -0.01853 -0.03296 3.10643 D21 3.07141 0.00068 0.00138 0.02591 0.02551 3.09692 D22 -0.04871 0.00059 -0.00573 0.01673 0.01022 -0.03848 D23 0.01630 -0.00009 0.00107 -0.00859 -0.00705 0.00925 D24 -3.13089 0.00046 -0.01793 -0.00724 -0.02457 3.12772 D25 3.13654 0.00002 0.00837 0.00049 0.00825 -3.13839 D26 -0.01066 0.00056 -0.01064 0.00183 -0.00927 -0.01993 D27 0.03944 -0.00032 0.01477 -0.03230 -0.01683 0.02261 D28 -3.11969 -0.00005 -0.00757 -0.01923 -0.02694 3.13655 D29 -3.09661 -0.00087 0.03372 -0.03365 0.00057 -3.09604 D30 0.02744 -0.00059 0.01138 -0.02057 -0.00955 0.01790 D31 -0.08629 0.00128 -0.02292 0.08937 0.06584 -0.02045 D32 3.05259 0.00132 -0.01686 0.11985 0.10139 -3.12920 D33 3.07341 0.00084 0.00008 0.07580 0.07613 -3.13365 D34 -0.07089 0.00088 0.00613 0.10628 0.11168 0.04079 Item Value Threshold Converged? Maximum Force 0.101234 0.000450 NO RMS Force 0.013516 0.000300 NO Maximum Displacement 0.238039 0.001800 NO RMS Displacement 0.080435 0.001200 NO Predicted change in Energy=-1.000818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169848 0.068389 0.070454 2 6 0 -0.021679 -0.078946 1.526565 3 6 0 1.048059 -0.048478 2.368215 4 6 0 2.351169 0.074919 1.836114 5 6 0 2.606872 0.181438 0.445899 6 6 0 1.548611 0.191960 -0.426512 7 1 0 1.708499 0.260630 -1.495647 8 17 0 4.232856 0.335442 -0.099532 9 1 0 3.195424 0.111300 2.516235 10 1 0 0.921272 -0.122734 3.439890 11 1 0 -1.034959 -0.212955 1.885373 12 7 0 -0.565457 -1.206652 -0.595048 13 8 0 -1.740423 -1.281588 -0.350281 14 8 0 0.149929 -1.985174 -1.179406 15 1 0 -0.448711 0.887089 -0.319349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476025 0.000000 3 C 2.462644 1.361485 0.000000 4 C 2.806378 2.397895 1.412959 0.000000 5 C 2.468364 2.853930 2.485570 1.417543 0.000000 6 C 1.470793 2.520657 2.849361 2.403596 1.371542 7 H 2.203877 3.498942 3.932068 3.398257 2.140782 8 Cl 4.075321 4.573508 4.047234 2.712074 1.721928 9 H 3.890732 3.371260 2.158383 1.084738 2.153510 10 H 3.457494 2.133515 1.081701 2.157723 3.449311 11 H 2.196508 1.083254 2.144564 3.398700 3.935806 12 N 1.615332 2.463465 3.567314 4.007453 3.615804 13 O 2.376677 2.814779 4.084901 4.833380 4.655461 14 O 2.404095 3.314429 4.140417 4.264131 3.656829 15 H 1.097648 2.126730 3.215370 3.625599 3.228024 6 7 8 9 10 6 C 0.000000 7 H 1.083204 0.000000 8 Cl 2.707891 2.885674 0.000000 9 H 3.373168 4.281174 2.822896 0.000000 10 H 3.929586 5.012606 4.868678 2.465700 0.000000 11 H 3.490502 4.379742 5.656012 4.289438 2.500301 12 N 2.540434 2.852169 5.064326 5.055820 4.434633 13 O 3.604844 3.947829 6.193361 5.875342 4.774198 14 O 2.695010 2.751870 4.818889 5.227621 5.039996 15 H 2.117542 2.535682 4.719079 4.682105 4.126557 11 12 13 14 15 11 H 0.000000 12 N 2.712998 0.000000 13 O 2.576394 1.202527 0.000000 14 O 3.733309 1.208035 2.180805 0.000000 15 H 2.532702 2.115039 2.524408 3.057444 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.989072 0.119172 0.701823 2 6 0 1.037441 1.502394 0.188981 3 6 0 -0.087315 2.096311 -0.296641 4 6 0 -1.293995 1.363462 -0.354162 5 6 0 -1.399100 0.019992 0.085689 6 6 0 -0.293607 -0.595300 0.615245 7 1 0 -0.335689 -1.624458 0.950497 8 17 0 -2.919151 -0.781992 -0.020631 9 1 0 -2.187246 1.850289 -0.730669 10 1 0 -0.075254 3.119941 -0.646088 11 1 0 1.993660 2.010752 0.214612 12 7 0 2.143582 -0.680164 -0.096593 13 8 0 3.249374 -0.233410 0.057372 14 8 0 1.766832 -1.567981 -0.824047 15 1 0 1.380396 0.073432 1.726325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577797 0.7317141 0.5905327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 574.2008927564 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.07D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999924 -0.002228 0.002069 -0.011977 Ang= -1.42 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999961 -0.002767 0.001739 0.008163 Ang= -1.01 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) = -896.763187802 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005102766 -0.001061425 0.002716250 2 6 -0.000588345 0.002329413 -0.002875630 3 6 0.005702595 0.001675804 -0.001754524 4 6 -0.004379784 0.002526699 0.000813073 5 6 -0.007115875 0.003378024 -0.002691562 6 6 0.005345159 -0.002672416 0.004151495 7 1 0.000013087 0.000681980 0.000050230 8 17 -0.000057874 -0.000511811 -0.000154130 9 1 0.000478795 -0.002202363 0.000033572 10 1 -0.000349480 -0.000805723 0.000343596 11 1 -0.000191287 -0.000301356 0.000400352 12 7 -0.000799070 -0.014462256 0.002995101 13 8 0.001150834 0.003087287 -0.003760033 14 8 -0.003973981 0.006707192 -0.000798993 15 1 -0.000337541 0.001630951 0.000531204 ------------------------------------------------------------------- Cartesian Forces: Max 0.014462256 RMS 0.003498269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007266336 RMS 0.001890667 Search for a local minimum. Step number 6 out of a maximum of 83 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= -5.47D-03 DEPred=-1.00D-03 R= 5.47D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 4.2426D-01 1.3782D+00 Trust test= 5.47D+00 RLast= 4.59D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00301 0.00462 0.01394 0.01496 Eigenvalues --- 0.01581 0.02693 0.02810 0.02847 0.04000 Eigenvalues --- 0.05588 0.07116 0.07311 0.15758 0.15983 Eigenvalues --- 0.16008 0.16044 0.17153 0.19556 0.21845 Eigenvalues --- 0.21997 0.23512 0.23713 0.24777 0.26056 Eigenvalues --- 0.27350 0.30760 0.31804 0.32339 0.33150 Eigenvalues --- 0.33227 0.33253 0.34598 0.43062 0.52210 Eigenvalues --- 0.54213 0.57764 0.94098 0.94589 RFO step: Lambda=-2.98057653D-03 EMin= 2.29846010D-03 Quartic linear search produced a step of 0.19091. Iteration 1 RMS(Cart)= 0.07375752 RMS(Int)= 0.00299439 Iteration 2 RMS(Cart)= 0.00412845 RMS(Int)= 0.00091731 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00091728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78928 -0.00231 -0.00205 -0.01125 -0.01337 2.77591 R2 2.77940 -0.00087 0.00616 -0.00937 -0.00323 2.77617 R3 3.05254 0.00598 0.00724 0.03225 0.03949 3.09203 R4 2.07425 0.00122 0.00215 0.00439 0.00654 2.08079 R5 2.57283 0.00068 -0.00050 0.00305 0.00249 2.57532 R6 2.04705 0.00035 0.00113 0.00079 0.00192 2.04897 R7 2.67011 -0.00513 -0.00297 -0.00850 -0.01145 2.65866 R8 2.04412 0.00044 0.00155 0.00111 0.00266 2.04678 R9 2.67877 -0.00113 -0.00221 0.00125 -0.00088 2.67789 R10 2.04986 0.00032 0.00085 0.00060 0.00145 2.05131 R11 2.59184 -0.00727 0.01694 -0.03207 -0.01506 2.57678 R12 3.25397 -0.00005 -0.00123 -0.00023 -0.00146 3.25251 R13 2.04696 -0.00000 0.00055 -0.00018 0.00037 2.04733 R14 2.27245 -0.00208 0.00090 -0.00313 -0.00223 2.27021 R15 2.28285 -0.00629 -0.00138 -0.00885 -0.01023 2.27262 A1 2.05258 -0.00059 0.00016 0.00510 0.00397 2.05654 A2 1.84271 0.00156 0.00115 0.02449 0.02532 1.86803 A3 1.93014 -0.00069 -0.00153 -0.02326 -0.02460 1.90554 A4 1.93246 0.00080 0.00197 0.02216 0.02368 1.95614 A5 1.92369 -0.00012 -0.00059 -0.01243 -0.01282 1.91087 A6 1.75779 -0.00092 -0.00120 -0.01715 -0.01806 1.73973 A7 2.10094 -0.00043 0.00085 -0.00476 -0.00453 2.09641 A8 2.04934 0.00054 0.00057 0.00451 0.00533 2.05467 A9 2.13290 -0.00012 -0.00133 0.00026 -0.00082 2.13208 A10 2.08723 -0.00028 0.00349 -0.00316 -0.00015 2.08709 A11 2.11627 -0.00023 -0.00315 -0.00022 -0.00314 2.11313 A12 2.07966 0.00051 -0.00033 0.00334 0.00325 2.08291 A13 2.14391 -0.00020 0.00078 -0.00159 -0.00139 2.14252 A14 2.07671 0.00017 0.00023 0.00185 0.00200 2.07872 A15 2.06234 0.00004 -0.00098 0.00052 -0.00054 2.06180 A16 2.07740 0.00135 -0.00117 0.00549 0.00292 2.08032 A17 2.08025 -0.00046 0.00125 -0.00248 -0.00220 2.07806 A18 2.12519 -0.00087 0.00004 -0.00096 -0.00193 2.12326 A19 2.10335 0.00017 -0.00325 -0.00021 -0.00717 2.09618 A20 2.06826 -0.00004 0.00315 0.00166 0.00161 2.06987 A21 2.11112 -0.00011 0.00002 0.00297 -0.00022 2.11090 A22 1.99336 -0.00040 -0.00063 -0.00185 -0.00499 1.98837 A23 2.02463 -0.00003 -0.00051 0.00436 0.00133 2.02596 A24 2.26129 0.00099 0.00448 0.00533 0.00729 2.26858 D1 0.04213 -0.00085 0.01207 0.04348 0.05571 0.09784 D2 -3.09630 -0.00057 0.00625 0.03881 0.04514 -3.05116 D3 2.20767 0.00109 0.01569 0.09639 0.11230 2.31997 D4 -0.93076 0.00137 0.00987 0.09171 0.10173 -0.82903 D5 -2.18857 0.00050 0.01424 0.07896 0.09321 -2.09535 D6 0.95619 0.00078 0.00842 0.07428 0.08264 1.03883 D7 -0.01035 0.00031 -0.02091 -0.10707 -0.12779 -0.13814 D8 3.09920 0.00111 -0.02607 0.04905 0.02292 3.12211 D9 -2.13015 -0.00205 -0.02422 -0.16303 -0.18715 -2.31731 D10 0.97939 -0.00124 -0.02938 -0.00691 -0.03645 0.94295 D11 2.22343 -0.00131 -0.02353 -0.14764 -0.17099 2.05244 D12 -0.95021 -0.00050 -0.02868 0.00848 -0.02028 -0.97049 D13 1.04104 0.00259 0.01176 -0.01366 -0.00208 1.03895 D14 -2.01490 -0.00365 -0.01050 -0.09962 -0.11027 -2.12517 D15 -3.00289 0.00348 0.01400 0.02443 0.03857 -2.96433 D16 0.22436 -0.00276 -0.00826 -0.06154 -0.06962 0.15474 D17 -0.96796 0.00318 0.01351 0.01023 0.02373 -0.94423 D18 2.25929 -0.00305 -0.00875 -0.07574 -0.08446 2.17483 D19 -0.04135 0.00065 -0.00162 0.01438 0.01293 -0.02842 D20 3.10643 0.00102 -0.00276 0.02145 0.01867 3.12510 D21 3.09692 0.00036 0.00453 0.01929 0.02400 3.12092 D22 -0.03848 0.00073 0.00338 0.02636 0.02973 -0.00875 D23 0.00925 0.00010 -0.00161 -0.01352 -0.01528 -0.00603 D24 3.12772 0.00106 -0.00022 0.02719 0.02674 -3.12872 D25 -3.13839 -0.00026 -0.00051 -0.02045 -0.02094 3.12385 D26 -0.01993 0.00070 0.00088 0.02026 0.02108 0.00116 D27 0.02261 -0.00060 -0.00689 -0.04988 -0.05708 -0.03447 D28 3.13655 0.00026 -0.00326 0.03294 0.02941 -3.11723 D29 -3.09604 -0.00156 -0.00830 -0.09029 -0.09875 3.08840 D30 0.01790 -0.00070 -0.00466 -0.00747 -0.01226 0.00564 D31 -0.02045 0.00037 0.01828 0.10923 0.12720 0.10674 D32 -3.12920 -0.00046 0.02356 -0.05073 -0.02714 3.12684 D33 -3.13365 -0.00053 0.01452 0.02421 0.03838 -3.09527 D34 0.04079 -0.00135 0.01979 -0.13575 -0.11595 -0.07517 Item Value Threshold Converged? Maximum Force 0.007266 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.253784 0.001800 NO RMS Displacement 0.072844 0.001200 NO Predicted change in Energy=-1.810528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199573 0.005379 0.084322 2 6 0 0.000803 -0.120635 1.534294 3 6 0 1.065663 -0.034986 2.380441 4 6 0 2.358613 0.140160 1.854159 5 6 0 2.615039 0.226581 0.463158 6 6 0 1.578698 0.097007 -0.413501 7 1 0 1.740320 0.171838 -1.482161 8 17 0 4.239103 0.404832 -0.078158 9 1 0 3.202585 0.195289 2.534596 10 1 0 0.934938 -0.110522 3.452975 11 1 0 -1.010696 -0.274367 1.893284 12 7 0 -0.628954 -1.216669 -0.620940 13 8 0 -1.807167 -1.205422 -0.386598 14 8 0 0.015632 -1.966540 -1.305410 15 1 0 -0.382839 0.862696 -0.287489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468948 0.000000 3 C 2.454364 1.362801 0.000000 4 C 2.794986 2.393657 1.406900 0.000000 5 C 2.454980 2.846423 2.478903 1.417077 0.000000 6 C 1.469084 2.516153 2.843719 2.398419 1.363571 7 H 2.203515 3.494347 3.926529 3.393276 2.133635 8 Cl 4.062483 4.565009 4.038425 2.709270 1.721156 9 H 3.880463 3.369246 2.154815 1.085506 2.153379 10 H 3.449930 2.134021 1.083108 2.155435 3.446068 11 H 2.194392 1.084268 2.146133 3.394938 3.929652 12 N 1.636231 2.498583 3.643678 4.110068 3.712376 13 O 2.390567 2.852253 4.156871 4.917856 4.725319 14 O 2.419432 3.386961 4.291732 4.462132 3.833345 15 H 1.101108 2.105472 3.165728 3.553065 3.155216 6 7 8 9 10 6 C 0.000000 7 H 1.083400 0.000000 8 Cl 2.699068 2.875661 0.000000 9 H 3.367186 4.274705 2.818646 0.000000 10 H 3.925192 5.008386 4.863332 2.465596 0.000000 11 H 3.487712 4.377307 5.648742 4.287609 2.498993 12 N 2.577305 2.878039 5.159637 5.160593 4.501788 13 O 3.627827 3.960022 6.264618 5.965986 4.843580 14 O 2.738048 2.752899 4.996725 5.438366 5.189619 15 H 2.109451 2.532258 4.649280 4.611383 4.083473 11 12 13 14 15 11 H 0.000000 12 N 2.712008 0.000000 13 O 2.588261 1.201345 0.000000 14 O 3.761442 1.202621 2.178558 0.000000 15 H 2.538284 2.120264 2.513095 3.033071 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.963253 0.129489 0.616784 2 6 0 0.976147 1.520590 0.145108 3 6 0 -0.175883 2.107018 -0.286350 4 6 0 -1.368596 1.361173 -0.309164 5 6 0 -1.432271 0.004315 0.094555 6 6 0 -0.289163 -0.627291 0.486605 7 1 0 -0.307377 -1.659985 0.813664 8 17 0 -2.935220 -0.828367 -0.006261 9 1 0 -2.279195 1.832381 -0.665667 10 1 0 -0.187088 3.136390 -0.623087 11 1 0 1.922070 2.050281 0.162270 12 7 0 2.219780 -0.632249 -0.103041 13 8 0 3.290371 -0.146656 0.144475 14 8 0 1.943058 -1.593610 -0.770504 15 1 0 1.303528 0.099275 1.663559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2666348 0.7120929 0.5713565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.5214098611 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.10D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999920 0.001325 0.002795 -0.012246 Ang= 1.45 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.764374095 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002371113 -0.007053557 0.002414791 2 6 -0.001744154 0.001493033 -0.002373707 3 6 0.003226342 0.001610084 0.001400638 4 6 -0.001329398 -0.000204977 0.001544808 5 6 -0.000889139 -0.005076389 0.000560395 6 6 -0.002129376 0.009459081 -0.000414645 7 1 0.000123679 -0.003315968 -0.000187310 8 17 0.000878257 0.001213299 -0.000353149 9 1 -0.000149422 -0.000086606 -0.000188465 10 1 -0.000062563 -0.000137108 -0.000494161 11 1 0.000218139 -0.000350481 0.000001472 12 7 -0.002270267 0.000507156 -0.005120372 13 8 0.001186881 -0.000292436 0.002096606 14 8 0.000271770 0.001796317 0.001893241 15 1 0.000298138 0.000438553 -0.000780141 ------------------------------------------------------------------- Cartesian Forces: Max 0.009459081 RMS 0.002456451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100802 RMS 0.000861745 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.19D-03 DEPred=-1.81D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 7.1352D-01 1.3655D+00 Trust test= 6.55D-01 RLast= 4.55D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00334 0.00714 0.01370 0.01572 Eigenvalues --- 0.01720 0.02622 0.02759 0.02846 0.03361 Eigenvalues --- 0.05488 0.07167 0.07792 0.15704 0.15942 Eigenvalues --- 0.15988 0.16042 0.17515 0.19935 0.21855 Eigenvalues --- 0.21973 0.23129 0.23690 0.24855 0.25890 Eigenvalues --- 0.27698 0.30792 0.31798 0.32271 0.33162 Eigenvalues --- 0.33226 0.33251 0.34597 0.42849 0.51407 Eigenvalues --- 0.54247 0.57524 0.93508 0.94102 RFO step: Lambda=-1.75014097D-03 EMin= 2.09439523D-03 Quartic linear search produced a step of -0.19776. Iteration 1 RMS(Cart)= 0.05330998 RMS(Int)= 0.00413319 Iteration 2 RMS(Cart)= 0.00359281 RMS(Int)= 0.00149306 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00149302 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77591 -0.00084 0.00264 -0.01099 -0.00819 2.76772 R2 2.77617 -0.00146 0.00064 -0.00567 -0.00404 2.77213 R3 3.09203 -0.00060 -0.00781 0.02219 0.01438 3.10641 R4 2.08079 0.00045 -0.00129 0.00609 0.00479 2.08559 R5 2.57532 0.00210 -0.00049 0.00431 0.00300 2.57832 R6 2.04897 -0.00015 -0.00038 0.00127 0.00089 2.04986 R7 2.65866 -0.00207 0.00226 -0.01256 -0.01127 2.64739 R8 2.04678 -0.00047 -0.00053 0.00103 0.00050 2.04728 R9 2.67789 0.00051 0.00017 -0.00168 -0.00171 2.67618 R10 2.05131 -0.00024 -0.00029 0.00082 0.00053 2.05184 R11 2.57678 0.00048 0.00298 -0.01660 -0.01283 2.56395 R12 3.25251 0.00107 0.00029 0.00213 0.00242 3.25493 R13 2.04733 -0.00003 -0.00007 0.00023 0.00016 2.04749 R14 2.27021 -0.00076 0.00044 -0.00254 -0.00209 2.26812 R15 2.27262 -0.00205 0.00202 -0.00900 -0.00698 2.26564 A1 2.05654 -0.00000 -0.00078 0.00431 0.00449 2.06103 A2 1.86803 0.00098 -0.00501 0.03380 0.02764 1.89566 A3 1.90554 -0.00022 0.00487 -0.02678 -0.02242 1.88312 A4 1.95614 0.00021 -0.00468 0.02671 0.02082 1.97696 A5 1.91087 -0.00043 0.00253 -0.02467 -0.02258 1.88829 A6 1.73973 -0.00064 0.00357 -0.01725 -0.01301 1.72672 A7 2.09641 0.00041 0.00090 -0.00168 -0.00031 2.09610 A8 2.05467 -0.00012 -0.00105 0.00374 0.00242 2.05709 A9 2.13208 -0.00029 0.00016 -0.00199 -0.00209 2.12999 A10 2.08709 -0.00033 0.00003 -0.00072 -0.00144 2.08564 A11 2.11313 0.00002 0.00062 -0.00320 -0.00238 2.11075 A12 2.08291 0.00031 -0.00064 0.00361 0.00315 2.08606 A13 2.14252 -0.00038 0.00028 -0.00194 -0.00167 2.14085 A14 2.07872 0.00024 -0.00040 0.00139 0.00090 2.07962 A15 2.06180 0.00014 0.00011 -0.00003 -0.00001 2.06179 A16 2.08032 0.00067 -0.00058 0.00594 0.00739 2.08771 A17 2.07806 -0.00025 0.00043 -0.00151 -0.00190 2.07615 A18 2.12326 -0.00036 0.00038 -0.00400 -0.00444 2.11882 A19 2.09618 -0.00021 0.00142 -0.00088 -0.00297 2.09322 A20 2.06987 0.00002 -0.00032 0.01018 0.00176 2.07162 A21 2.11090 0.00040 0.00004 0.01087 0.00277 2.11367 A22 1.98837 -0.00043 0.00099 -0.00461 -0.00375 1.98462 A23 2.02596 -0.00152 -0.00026 -0.00628 -0.00667 2.01929 A24 2.26858 0.00200 -0.00144 0.00906 0.00749 2.27608 D1 0.09784 -0.00066 -0.01102 -0.02624 -0.03701 0.06083 D2 -3.05116 -0.00056 -0.00893 -0.01682 -0.02555 -3.07670 D3 2.31997 0.00051 -0.02221 0.04430 0.02227 2.34224 D4 -0.82903 0.00061 -0.02012 0.05371 0.03374 -0.79530 D5 -2.09535 0.00013 -0.01843 0.02864 0.00998 -2.08537 D6 1.03883 0.00024 -0.01634 0.03806 0.02145 1.06028 D7 -0.13814 0.00163 0.02527 0.04812 0.07308 -0.06506 D8 3.12211 -0.00039 -0.00453 -0.14369 -0.14819 2.97393 D9 -2.31731 0.00004 0.03701 -0.02839 0.00841 -2.30889 D10 0.94295 -0.00198 0.00721 -0.22020 -0.21285 0.73010 D11 2.05244 0.00094 0.03381 -0.00788 0.02610 2.07854 D12 -0.97049 -0.00108 0.00401 -0.19969 -0.19517 -1.16566 D13 1.03895 -0.00177 0.00041 -0.10626 -0.10674 0.93221 D14 -2.12517 -0.00004 0.02181 -0.18195 -0.16103 -2.28620 D15 -2.96433 -0.00083 -0.00763 -0.05356 -0.06033 -3.02466 D16 0.15474 0.00090 0.01377 -0.12925 -0.11462 0.04012 D17 -0.94423 -0.00159 -0.00469 -0.08074 -0.08541 -1.02964 D18 2.17483 0.00015 0.01670 -0.15643 -0.13969 2.03514 D19 -0.02842 -0.00029 -0.00256 -0.00230 -0.00487 -0.03329 D20 3.12510 0.00013 -0.00369 0.02830 0.02453 -3.13356 D21 3.12092 -0.00040 -0.00475 -0.01218 -0.01685 3.10407 D22 -0.00875 0.00003 -0.00588 0.01843 0.01255 0.00380 D23 -0.00603 0.00044 0.00302 0.01144 0.01442 0.00839 D24 -3.12872 0.00029 -0.00529 0.04795 0.04266 -3.08606 D25 3.12385 0.00002 0.00414 -0.01867 -0.01460 3.10925 D26 0.00116 -0.00014 -0.00417 0.01784 0.01365 0.01480 D27 -0.03447 0.00048 0.01129 0.01039 0.02168 -0.01279 D28 -3.11723 -0.00079 -0.00582 0.00232 -0.00344 -3.12067 D29 3.08840 0.00064 0.01953 -0.02577 -0.00628 3.08212 D30 0.00564 -0.00063 0.00242 -0.03384 -0.03140 -0.02576 D31 0.10674 -0.00148 -0.02515 -0.04024 -0.06514 0.04160 D32 3.12684 0.00057 0.00537 0.15608 0.16147 -2.99487 D33 -3.09527 -0.00017 -0.00759 -0.03185 -0.03929 -3.13455 D34 -0.07517 0.00187 0.02293 0.16447 0.18733 0.11216 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.266920 0.001800 NO RMS Displacement 0.054013 0.001200 NO Predicted change in Energy=-1.217568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205949 -0.011428 0.093282 2 6 0 0.004273 -0.112903 1.540392 3 6 0 1.067701 -0.006527 2.388542 4 6 0 2.355510 0.159778 1.862696 5 6 0 2.609276 0.233709 0.471406 6 6 0 1.578823 0.126897 -0.404730 7 1 0 1.756438 0.044553 -1.470379 8 17 0 4.234540 0.407976 -0.071671 9 1 0 3.203435 0.191547 2.540152 10 1 0 0.935152 -0.086887 3.460770 11 1 0 -1.005464 -0.276809 1.901263 12 7 0 -0.631889 -1.221181 -0.639344 13 8 0 -1.791258 -1.260588 -0.331318 14 8 0 -0.019984 -1.862464 -1.446658 15 1 0 -0.381190 0.848968 -0.271432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464615 0.000000 3 C 2.451705 1.364388 0.000000 4 C 2.789399 2.388838 1.400936 0.000000 5 C 2.445210 2.837060 2.471756 1.416175 0.000000 6 C 1.466947 2.514003 2.842783 2.396987 1.356782 7 H 2.202768 3.487065 3.920235 3.388445 2.129236 8 Cl 4.053721 4.556887 4.031541 2.708160 1.722435 9 H 3.874699 3.365538 2.150250 1.085787 2.152792 10 H 3.446361 2.134259 1.083374 2.152232 3.441187 11 H 2.192428 1.084740 2.146743 3.389430 3.920646 12 N 1.643842 2.526704 3.678599 4.134223 3.722314 13 O 2.393641 2.836268 4.140526 4.901716 4.716141 14 O 2.418428 3.461795 4.397309 4.547995 3.871166 15 H 1.103645 2.087220 3.147479 3.538222 3.142172 6 7 8 9 10 6 C 0.000000 7 H 1.083483 0.000000 8 Cl 2.691239 2.868702 0.000000 9 H 3.363908 4.266119 2.816317 0.000000 10 H 3.924552 5.000802 4.858908 2.463772 0.000000 11 H 3.486993 4.370280 5.640836 4.282798 2.496822 12 N 2.599924 2.827863 5.163191 5.178292 4.533561 13 O 3.645264 3.948037 6.257936 5.941464 4.815684 14 O 2.756693 2.606330 5.014625 5.523047 5.305451 15 H 2.093037 2.579537 4.641050 4.602906 4.066684 11 12 13 14 15 11 H 0.000000 12 N 2.736070 0.000000 13 O 2.563145 1.200237 0.000000 14 O 3.833281 1.198927 2.177992 0.000000 15 H 2.525410 2.117481 2.538130 2.977162 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.959263 0.139484 0.587902 2 6 0 0.955270 1.536839 0.149178 3 6 0 -0.207241 2.122154 -0.260123 4 6 0 -1.385611 1.365292 -0.295109 5 6 0 -1.430684 0.003037 0.089315 6 6 0 -0.294645 -0.616460 0.497356 7 1 0 -0.270611 -1.686242 0.667428 8 17 0 -2.925564 -0.845474 -0.020893 9 1 0 -2.296375 1.821588 -0.670924 10 1 0 -0.224449 3.152539 -0.594353 11 1 0 1.897509 2.074183 0.159679 12 7 0 2.232166 -0.627438 -0.114781 13 8 0 3.284677 -0.079040 0.064244 14 8 0 1.980757 -1.672629 -0.645627 15 1 0 1.301768 0.114326 1.636754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417390 0.7153908 0.5668354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.3204919207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.13D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004524 0.000395 -0.003631 Ang= 0.67 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.764460688 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690524 -0.000131442 0.001851062 2 6 -0.002070985 -0.000875537 -0.001038570 3 6 -0.000391766 0.000407678 0.002548625 4 6 0.001941729 -0.000724110 0.001049213 5 6 0.004896321 0.003312813 0.003427731 6 6 -0.005477644 -0.011173772 -0.003382340 7 1 -0.000860350 0.004030365 -0.000374752 8 17 0.001302117 0.000161710 -0.000219363 9 1 -0.000259204 0.000294313 -0.000419221 10 1 -0.000090892 0.000714153 -0.000585974 11 1 0.000480793 0.000105486 -0.000255637 12 7 -0.001776988 0.009004367 -0.006381799 13 8 0.000977910 -0.002495275 0.003731845 14 8 0.001810951 -0.002417581 0.001183189 15 1 -0.001172516 -0.000213168 -0.001134011 ------------------------------------------------------------------- Cartesian Forces: Max 0.011173772 RMS 0.003036657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007350101 RMS 0.001443039 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.66D-05 DEPred=-1.22D-03 R= 7.11D-02 Trust test= 7.11D-02 RLast= 5.21D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00451 0.01193 0.01467 0.01574 Eigenvalues --- 0.02073 0.02608 0.02745 0.02865 0.03204 Eigenvalues --- 0.05583 0.07065 0.07659 0.15679 0.15934 Eigenvalues --- 0.15980 0.16037 0.18095 0.20232 0.21839 Eigenvalues --- 0.21996 0.23164 0.23683 0.24733 0.25999 Eigenvalues --- 0.27364 0.30770 0.31805 0.32188 0.33165 Eigenvalues --- 0.33228 0.33260 0.34602 0.43415 0.52110 Eigenvalues --- 0.54531 0.56962 0.93561 0.94108 RFO step: Lambda=-1.02430498D-03 EMin= 1.82256601D-03 Quartic linear search produced a step of -0.47540. Iteration 1 RMS(Cart)= 0.04262833 RMS(Int)= 0.00215502 Iteration 2 RMS(Cart)= 0.00228443 RMS(Int)= 0.00035420 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00035416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76772 0.00028 0.00389 -0.00487 -0.00108 2.76664 R2 2.77213 -0.00106 0.00192 -0.00667 -0.00497 2.76716 R3 3.10641 -0.00287 -0.00684 0.00101 -0.00583 3.10059 R4 2.08559 0.00083 -0.00228 0.00389 0.00161 2.08720 R5 2.57832 0.00234 -0.00143 0.00494 0.00363 2.58195 R6 2.04986 -0.00055 -0.00042 -0.00076 -0.00119 2.04868 R7 2.64739 0.00206 0.00536 -0.00312 0.00246 2.64985 R8 2.04728 -0.00062 -0.00024 -0.00139 -0.00163 2.04565 R9 2.67618 0.00107 0.00081 0.00161 0.00253 2.67871 R10 2.05184 -0.00046 -0.00025 -0.00092 -0.00117 2.05067 R11 2.56395 0.00735 0.00610 0.01493 0.02092 2.58487 R12 3.25493 0.00131 -0.00115 0.00406 0.00291 3.25784 R13 2.04749 -0.00008 -0.00007 0.00001 -0.00006 2.04742 R14 2.26812 0.00010 0.00100 -0.00087 0.00012 2.26824 R15 2.26564 0.00142 0.00332 -0.00292 0.00040 2.26605 A1 2.06103 0.00015 -0.00213 0.00483 0.00273 2.06376 A2 1.89566 0.00143 -0.01314 0.01912 0.00640 1.90206 A3 1.88312 -0.00029 0.01066 -0.01057 0.00023 1.88335 A4 1.97696 -0.00143 -0.00990 0.00736 -0.00214 1.97482 A5 1.88829 0.00085 0.01074 -0.00958 0.00126 1.88955 A6 1.72672 -0.00086 0.00618 -0.01692 -0.01101 1.71571 A7 2.09610 0.00064 0.00015 0.00003 -0.00009 2.09601 A8 2.05709 -0.00040 -0.00115 0.00081 -0.00029 2.05680 A9 2.12999 -0.00024 0.00100 -0.00078 0.00027 2.13026 A10 2.08564 0.00029 0.00069 0.00016 0.00102 2.08666 A11 2.11075 -0.00022 0.00113 -0.00230 -0.00117 2.10957 A12 2.08606 -0.00006 -0.00150 0.00176 0.00026 2.08632 A13 2.14085 -0.00042 0.00079 -0.00117 -0.00025 2.14060 A14 2.07962 0.00042 -0.00043 0.00200 0.00155 2.08117 A15 2.06179 0.00002 0.00001 -0.00085 -0.00086 2.06093 A16 2.08771 -0.00097 -0.00351 0.00092 -0.00299 2.08471 A17 2.07615 0.00017 0.00090 0.00011 0.00098 2.07714 A18 2.11882 0.00081 0.00211 0.00044 0.00252 2.12133 A19 2.09322 0.00025 0.00141 -0.00470 -0.00232 2.09090 A20 2.07162 -0.00052 -0.00084 0.00095 0.00196 2.07358 A21 2.11367 0.00049 -0.00132 0.00447 0.00499 2.11866 A22 1.98462 -0.00022 0.00178 -0.00331 -0.00163 1.98299 A23 2.01929 -0.00004 0.00317 -0.00517 -0.00210 2.01719 A24 2.27608 0.00068 -0.00356 0.01004 0.00638 2.28245 D1 0.06083 0.00093 0.01760 0.01438 0.03196 0.09279 D2 -3.07670 0.00045 0.01214 0.00008 0.01222 -3.06448 D3 2.34224 0.00041 -0.01059 0.04841 0.03776 2.38000 D4 -0.79530 -0.00007 -0.01604 0.03411 0.01802 -0.77727 D5 -2.08537 -0.00008 -0.00475 0.03271 0.02806 -2.05731 D6 1.06028 -0.00056 -0.01020 0.01841 0.00832 1.06861 D7 -0.06506 -0.00109 -0.03474 0.01022 -0.02444 -0.08949 D8 2.97393 0.00146 0.07045 0.01835 0.08873 3.06266 D9 -2.30889 -0.00190 -0.00400 -0.03062 -0.03451 -2.34340 D10 0.73010 0.00065 0.10119 -0.02249 0.07866 0.80875 D11 2.07854 -0.00065 -0.01241 -0.00862 -0.02104 2.05750 D12 -1.16566 0.00190 0.09278 -0.00049 0.09213 -1.07353 D13 0.93221 -0.00332 0.05075 -0.19394 -0.14290 0.78931 D14 -2.28620 0.00178 0.07655 -0.17478 -0.09793 -2.38412 D15 -3.02466 -0.00306 0.02868 -0.16347 -0.13510 3.12342 D16 0.04012 0.00205 0.05449 -0.14431 -0.09013 -0.05001 D17 -1.02964 -0.00307 0.04060 -0.18097 -0.14035 -1.16999 D18 2.03514 0.00203 0.06641 -0.16180 -0.09538 1.93976 D19 -0.03329 -0.00044 0.00232 -0.02310 -0.02072 -0.05401 D20 -3.13356 -0.00070 -0.01166 -0.01220 -0.02382 3.12580 D21 3.10407 0.00006 0.00801 -0.00818 -0.00013 3.10394 D22 0.00380 -0.00020 -0.00597 0.00272 -0.00323 0.00057 D23 0.00839 0.00013 -0.00685 0.00880 0.00195 0.01034 D24 -3.08606 -0.00033 -0.02028 0.00937 -0.01099 -3.09704 D25 3.10925 0.00039 0.00694 -0.00203 0.00497 3.11423 D26 0.01480 -0.00008 -0.00649 -0.00147 -0.00796 0.00684 D27 -0.01279 -0.00030 -0.01031 0.01590 0.00551 -0.00728 D28 -3.12067 -0.00053 0.00164 -0.03290 -0.03134 3.13117 D29 3.08212 0.00017 0.00299 0.01542 0.01836 3.10048 D30 -0.02576 -0.00006 0.01493 -0.03339 -0.01849 -0.04425 D31 0.04160 0.00080 0.03097 -0.02462 0.00632 0.04792 D32 -2.99487 -0.00176 -0.07677 -0.03272 -0.10965 -3.10452 D33 -3.13455 0.00102 0.01868 0.02541 0.04410 -3.09045 D34 0.11216 -0.00154 -0.08906 0.01731 -0.07187 0.04029 Item Value Threshold Converged? Maximum Force 0.007350 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.173742 0.001800 NO RMS Displacement 0.042436 0.001200 NO Predicted change in Energy=-1.020591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214114 -0.028390 0.088471 2 6 0 0.004735 -0.122079 1.534430 3 6 0 1.063039 0.003412 2.389442 4 6 0 2.356809 0.156822 1.870887 5 6 0 2.622614 0.200769 0.479211 6 6 0 1.587589 0.081892 -0.407137 7 1 0 1.758532 0.077067 -1.477006 8 17 0 4.248443 0.408233 -0.055324 9 1 0 3.198256 0.214135 2.553728 10 1 0 0.920450 -0.049250 3.461228 11 1 0 -1.007440 -0.276931 1.890549 12 7 0 -0.646094 -1.212519 -0.653129 13 8 0 -1.767362 -1.323399 -0.239378 14 8 0 -0.074025 -1.795615 -1.531008 15 1 0 -0.358349 0.840494 -0.281991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464041 0.000000 3 C 2.452785 1.366309 0.000000 4 C 2.793287 2.392329 1.402239 0.000000 5 C 2.450727 2.840952 2.473905 1.417515 0.000000 6 C 1.464316 2.513307 2.846431 2.405558 1.367853 7 H 2.201604 3.490588 3.929193 3.401865 2.142131 8 Cl 4.060434 4.562631 4.035785 2.711416 1.723974 9 H 3.878326 3.369062 2.151870 1.085167 2.152943 10 H 3.445989 2.134570 1.082512 2.152853 3.442717 11 H 2.191222 1.084112 2.148109 3.392153 3.923948 12 N 1.640759 2.529437 3.695519 4.154898 3.736847 13 O 2.389724 2.780268 4.084396 4.863441 4.702270 14 O 2.414295 3.493399 4.460868 4.614527 3.911316 15 H 1.104498 2.087525 3.139682 3.531908 3.142422 6 7 8 9 10 6 C 0.000000 7 H 1.083450 0.000000 8 Cl 2.703778 2.886262 0.000000 9 H 3.373197 4.282337 2.819170 0.000000 10 H 3.927662 5.010439 4.863227 2.466035 0.000000 11 H 3.484579 4.372224 5.646254 4.285887 2.497125 12 N 2.593328 2.850268 5.190443 5.205602 4.553591 13 O 3.641247 3.990608 6.262773 5.901085 4.747870 14 O 2.747559 2.620710 5.071324 5.606423 5.381561 15 H 2.092322 2.547953 4.632576 4.591630 4.054462 11 12 13 14 15 11 H 0.000000 12 N 2.734263 0.000000 13 O 2.491819 1.200302 0.000000 14 O 3.858072 1.199139 2.181441 0.000000 15 H 2.527823 2.106039 2.582550 2.930863 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.956796 0.124397 0.578518 2 6 0 0.955627 1.527705 0.161213 3 6 0 -0.209873 2.126196 -0.226367 4 6 0 -1.389698 1.370555 -0.283754 5 6 0 -1.434598 -0.004360 0.058210 6 6 0 -0.288069 -0.636572 0.454192 7 1 0 -0.279328 -1.694019 0.689977 8 17 0 -2.940119 -0.839496 -0.031472 9 1 0 -2.303730 1.840420 -0.632121 10 1 0 -0.227752 3.167004 -0.523405 11 1 0 1.897186 2.064456 0.186991 12 7 0 2.245766 -0.632471 -0.098088 13 8 0 3.267048 -0.006888 -0.018373 14 8 0 2.026797 -1.719429 -0.554717 15 1 0 1.283411 0.083879 1.632841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2440782 0.7130867 0.5619640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.6626278657 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.20D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000201 0.000666 -0.001247 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.765522297 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000515 -0.002230479 0.001240318 2 6 -0.000138906 0.001162186 0.000413996 3 6 -0.001126100 -0.000056907 0.000267381 4 6 0.001413028 -0.001370239 -0.001036405 5 6 -0.002319991 0.002724534 -0.001227841 6 6 0.002162048 -0.001745251 0.001893901 7 1 -0.000021198 0.000061539 0.000273124 8 17 -0.000154029 -0.000733485 -0.000102706 9 1 -0.000043117 0.000261879 -0.000088618 10 1 -0.000081640 0.000388035 -0.000066525 11 1 0.000440679 -0.000638068 -0.000098582 12 7 0.000477700 0.003997678 -0.000247494 13 8 0.000138361 -0.001674113 -0.000352140 14 8 -0.000493468 -0.000708128 -0.000268280 15 1 -0.000253881 0.000560818 -0.000600129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997678 RMS 0.001176067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002849403 RMS 0.000626657 Search for a local minimum. Step number 9 out of a maximum of 83 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= -1.06D-03 DEPred=-1.02D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 6.0000D-01 1.1090D+00 Trust test= 1.04D+00 RLast= 3.70D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00491 0.01176 0.01526 0.01637 Eigenvalues --- 0.01904 0.02604 0.02732 0.02845 0.03191 Eigenvalues --- 0.05568 0.06794 0.07322 0.15784 0.15969 Eigenvalues --- 0.15995 0.16041 0.17770 0.20385 0.21902 Eigenvalues --- 0.21984 0.23092 0.23620 0.24885 0.26134 Eigenvalues --- 0.27820 0.30766 0.31785 0.32188 0.33159 Eigenvalues --- 0.33227 0.33255 0.34597 0.44870 0.52729 Eigenvalues --- 0.54709 0.57632 0.93586 0.94102 RFO step: Lambda=-5.66975218D-04 EMin= 1.65642280D-03 Quartic linear search produced a step of 0.12807. Iteration 1 RMS(Cart)= 0.05412646 RMS(Int)= 0.00272441 Iteration 2 RMS(Cart)= 0.00316529 RMS(Int)= 0.00012876 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00012853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76664 0.00005 -0.00014 -0.00122 -0.00143 2.76521 R2 2.76716 -0.00009 -0.00064 -0.00082 -0.00152 2.76564 R3 3.10059 -0.00084 -0.00075 -0.00228 -0.00302 3.09756 R4 2.08720 0.00077 0.00021 0.00386 0.00407 2.09126 R5 2.58195 -0.00025 0.00047 0.00091 0.00137 2.58332 R6 2.04868 -0.00035 -0.00015 -0.00107 -0.00122 2.04746 R7 2.64985 0.00109 0.00032 0.00097 0.00134 2.65119 R8 2.04565 -0.00007 -0.00021 -0.00025 -0.00046 2.04519 R9 2.67871 -0.00074 0.00032 -0.00095 -0.00056 2.67816 R10 2.05067 -0.00008 -0.00015 -0.00020 -0.00035 2.05032 R11 2.58487 -0.00285 0.00268 -0.00721 -0.00452 2.58034 R12 3.25784 -0.00020 0.00037 0.00068 0.00105 3.25889 R13 2.04742 -0.00027 -0.00001 -0.00069 -0.00070 2.04673 R14 2.26824 -0.00010 0.00002 -0.00031 -0.00030 2.26795 R15 2.26605 0.00031 0.00005 -0.00057 -0.00052 2.26553 A1 2.06376 -0.00028 0.00035 -0.00100 -0.00095 2.06281 A2 1.90206 0.00165 0.00082 0.01848 0.01937 1.92143 A3 1.88335 -0.00004 0.00003 -0.00413 -0.00399 1.87936 A4 1.97482 -0.00109 -0.00027 -0.00112 -0.00142 1.97340 A5 1.88955 0.00022 0.00016 -0.00457 -0.00440 1.88514 A6 1.71571 -0.00049 -0.00141 -0.01034 -0.01177 1.70394 A7 2.09601 -0.00031 -0.00001 -0.00220 -0.00244 2.09358 A8 2.05680 0.00020 -0.00004 0.00172 0.00178 2.05858 A9 2.13026 0.00011 0.00003 0.00048 0.00061 2.13087 A10 2.08666 -0.00021 0.00013 -0.00004 0.00000 2.08666 A11 2.10957 0.00006 -0.00015 -0.00061 -0.00071 2.10886 A12 2.08632 0.00015 0.00003 0.00068 0.00076 2.08708 A13 2.14060 -0.00018 -0.00003 -0.00103 -0.00109 2.13951 A14 2.08117 0.00015 0.00020 0.00116 0.00135 2.08252 A15 2.06093 0.00003 -0.00011 0.00007 -0.00005 2.06088 A16 2.08471 0.00020 -0.00038 0.00031 -0.00052 2.08419 A17 2.07714 0.00017 0.00013 0.00066 0.00042 2.07755 A18 2.12133 -0.00037 0.00032 -0.00081 -0.00086 2.12048 A19 2.09090 0.00077 -0.00030 0.00017 -0.00070 2.09020 A20 2.07358 -0.00035 0.00025 -0.00055 -0.00059 2.07299 A21 2.11866 -0.00042 0.00064 0.00023 0.00057 2.11923 A22 1.98299 0.00157 -0.00021 0.00651 0.00625 1.98924 A23 2.01719 0.00018 -0.00027 -0.00121 -0.00153 2.01566 A24 2.28245 -0.00173 0.00082 -0.00533 -0.00456 2.27789 D1 0.09279 0.00004 0.00409 0.03410 0.03813 0.13092 D2 -3.06448 0.00025 0.00157 0.03380 0.03532 -3.02916 D3 2.38000 -0.00014 0.00484 0.05022 0.05509 2.43509 D4 -0.77727 0.00007 0.00231 0.04992 0.05228 -0.72500 D5 -2.05731 -0.00001 0.00359 0.04455 0.04815 -2.00916 D6 1.06861 0.00020 0.00107 0.04425 0.04533 1.11394 D7 -0.08949 -0.00017 -0.00313 -0.05877 -0.06189 -0.15139 D8 3.06266 0.00016 0.01136 -0.04224 -0.03091 3.03176 D9 -2.34340 -0.00125 -0.00442 -0.08442 -0.08879 -2.43219 D10 0.80875 -0.00091 0.01007 -0.06789 -0.05780 0.75095 D11 2.05750 -0.00025 -0.00269 -0.06902 -0.07172 1.98578 D12 -1.07353 0.00008 0.01180 -0.05250 -0.04074 -1.11427 D13 0.78931 -0.00062 -0.01830 -0.12449 -0.14278 0.64653 D14 -2.38412 0.00013 -0.01254 -0.12552 -0.13805 -2.52218 D15 3.12342 -0.00046 -0.01730 -0.10988 -0.12723 2.99619 D16 -0.05001 0.00029 -0.01154 -0.11090 -0.12250 -0.17251 D17 -1.16999 -0.00086 -0.01798 -0.12100 -0.13893 -1.30892 D18 1.93976 -0.00011 -0.01222 -0.12203 -0.13420 1.80556 D19 -0.05401 -0.00015 -0.00265 -0.00838 -0.01101 -0.06503 D20 3.12580 -0.00011 -0.00305 -0.00946 -0.01249 3.11331 D21 3.10394 -0.00037 -0.00002 -0.00808 -0.00809 3.09585 D22 0.00057 -0.00033 -0.00041 -0.00916 -0.00957 -0.00900 D23 0.01034 0.00033 0.00025 0.00560 0.00586 0.01620 D24 -3.09704 0.00003 -0.00141 -0.00140 -0.00280 -3.09985 D25 3.11423 0.00028 0.00064 0.00664 0.00729 3.12151 D26 0.00684 -0.00002 -0.00102 -0.00036 -0.00138 0.00547 D27 -0.00728 -0.00040 0.00071 -0.03052 -0.02981 -0.03710 D28 3.13117 0.00029 -0.00401 0.02382 0.01981 -3.13220 D29 3.10048 -0.00011 0.00235 -0.02358 -0.02123 3.07925 D30 -0.04425 0.00059 -0.00237 0.03076 0.02839 -0.01586 D31 0.04792 0.00033 0.00081 0.05648 0.05727 0.10519 D32 -3.10452 -0.00001 -0.01404 0.03951 0.02543 -3.07909 D33 -3.09045 -0.00039 0.00565 0.00072 0.00638 -3.08407 D34 0.04029 -0.00073 -0.00920 -0.01625 -0.02545 0.01484 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.227665 0.001800 NO RMS Displacement 0.053993 0.001200 NO Predicted change in Energy=-3.331113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222603 -0.049711 0.093847 2 6 0 0.008195 -0.136941 1.538709 3 6 0 1.062105 0.017031 2.395650 4 6 0 2.356215 0.179729 1.878856 5 6 0 2.624065 0.211338 0.487536 6 6 0 1.598703 0.035881 -0.396957 7 1 0 1.774681 -0.003203 -1.464931 8 17 0 4.252470 0.401983 -0.047213 9 1 0 3.194758 0.262435 2.562374 10 1 0 0.915379 -0.018834 3.467324 11 1 0 -1.001524 -0.307057 1.892867 12 7 0 -0.664285 -1.192563 -0.676975 13 8 0 -1.741886 -1.387064 -0.185758 14 8 0 -0.152285 -1.675140 -1.647673 15 1 0 -0.327883 0.836756 -0.274684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463286 0.000000 3 C 2.451024 1.367034 0.000000 4 C 2.791272 2.393570 1.402949 0.000000 5 C 2.447480 2.840605 2.473534 1.417220 0.000000 6 C 1.463511 2.511251 2.843755 2.402881 1.365459 7 H 2.200204 3.487149 3.925845 3.398905 2.140002 8 Cl 4.057555 4.562834 4.036607 2.711996 1.724530 9 H 3.876179 3.370694 2.153190 1.084985 2.152499 10 H 3.444016 2.134594 1.082266 2.153756 3.442633 11 H 2.191162 1.083467 2.148578 3.392870 3.922828 12 N 1.639160 2.544763 3.726199 4.187944 3.760355 13 O 2.392887 2.756697 4.061714 4.848907 4.697844 14 O 2.411525 3.541869 4.548258 4.708452 3.978195 15 H 1.106650 2.085528 3.120048 3.503398 3.112253 6 7 8 9 10 6 C 0.000000 7 H 1.083081 0.000000 8 Cl 2.701634 2.883320 0.000000 9 H 3.369919 4.278594 2.819251 0.000000 10 H 3.924613 5.006574 4.864692 2.468524 0.000000 11 H 3.481678 4.367431 5.645449 4.287347 2.497300 12 N 2.590097 2.825599 5.207077 5.244293 4.587831 13 O 3.637158 3.989687 6.257171 5.885876 4.719971 14 O 2.749154 2.557727 5.126185 5.716764 5.481465 15 H 2.089996 2.557927 4.606560 4.559357 4.034893 11 12 13 14 15 11 H 0.000000 12 N 2.738967 0.000000 13 O 2.456671 1.200146 0.000000 14 O 3.889509 1.198866 2.178765 0.000000 15 H 2.541727 2.095982 2.636795 2.868023 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.951691 0.124860 0.550255 2 6 0 0.940371 1.535297 0.160711 3 6 0 -0.236115 2.137508 -0.188581 4 6 0 -1.412977 1.375966 -0.246160 5 6 0 -1.443406 -0.006553 0.064048 6 6 0 -0.282470 -0.645799 0.392791 7 1 0 -0.258528 -1.712367 0.579676 8 17 0 -2.939048 -0.857376 -0.050673 9 1 0 -2.337043 1.849051 -0.561572 10 1 0 -0.264936 3.186358 -0.453881 11 1 0 1.880052 2.074377 0.177807 12 7 0 2.262704 -0.624765 -0.087048 13 8 0 3.250817 0.056029 -0.109437 14 8 0 2.092694 -1.762101 -0.425932 15 1 0 1.254683 0.072227 1.613316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2322881 0.7124067 0.5563837 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.2150856728 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.26D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.000493 0.000592 -0.004225 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.765884958 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053647 -0.004967604 0.000517364 2 6 0.000240353 0.001687413 0.000606372 3 6 -0.001166168 -0.000162415 -0.000585224 4 6 0.000780088 0.001039547 -0.001136067 5 6 0.000186518 -0.001651184 0.000998638 6 6 -0.000006386 0.002143317 -0.000546116 7 1 -0.000141730 -0.000228154 -0.000093816 8 17 -0.000304713 0.000051589 -0.000087920 9 1 -0.000005607 -0.000114221 0.000054224 10 1 -0.000010785 -0.000032355 0.000073988 11 1 0.000085163 -0.000106881 0.000054590 12 7 0.001809320 0.002402375 0.001759077 13 8 -0.001003260 -0.000691233 -0.000336109 14 8 0.000235933 -0.000192189 -0.001285410 15 1 0.000354924 0.000821994 0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004967604 RMS 0.001146964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731468 RMS 0.000532074 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.63D-04 DEPred=-3.33D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.0091D+00 1.1695D+00 Trust test= 1.09D+00 RLast= 3.90D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00106 0.00558 0.01120 0.01511 0.01799 Eigenvalues --- 0.02188 0.02598 0.02803 0.02842 0.03350 Eigenvalues --- 0.05808 0.06676 0.07467 0.15772 0.15957 Eigenvalues --- 0.15995 0.16050 0.16647 0.20619 0.21938 Eigenvalues --- 0.22097 0.22582 0.23472 0.24904 0.26102 Eigenvalues --- 0.27831 0.30816 0.31697 0.32256 0.33159 Eigenvalues --- 0.33222 0.33255 0.34605 0.44935 0.52798 Eigenvalues --- 0.54762 0.57019 0.93921 0.94269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.06941024D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20351 -1.20351 Iteration 1 RMS(Cart)= 0.07275489 RMS(Int)= 0.00686406 Iteration 2 RMS(Cart)= 0.00763238 RMS(Int)= 0.00023386 Iteration 3 RMS(Cart)= 0.00008065 RMS(Int)= 0.00022228 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76521 -0.00010 -0.00172 -0.00194 -0.00362 2.76159 R2 2.76564 0.00002 -0.00183 0.00162 -0.00020 2.76544 R3 3.09756 -0.00169 -0.00364 -0.00392 -0.00756 3.09001 R4 2.09126 0.00048 0.00489 0.00223 0.00713 2.09839 R5 2.58332 -0.00074 0.00165 -0.00184 -0.00015 2.58317 R6 2.04746 -0.00004 -0.00147 0.00092 -0.00055 2.04691 R7 2.65119 0.00080 0.00162 -0.00272 -0.00111 2.65008 R8 2.04519 0.00008 -0.00056 0.00103 0.00048 2.04566 R9 2.67816 -0.00091 -0.00067 -0.00371 -0.00442 2.67374 R10 2.05032 0.00002 -0.00042 0.00066 0.00025 2.05057 R11 2.58034 -0.00020 -0.00544 0.00752 0.00204 2.58238 R12 3.25889 -0.00025 0.00126 -0.00084 0.00042 3.25931 R13 2.04673 0.00008 -0.00084 0.00083 -0.00000 2.04672 R14 2.26795 0.00087 -0.00036 0.00146 0.00111 2.26905 R15 2.26553 0.00122 -0.00062 0.00036 -0.00026 2.26527 A1 2.06281 0.00017 -0.00115 0.00473 0.00265 2.06545 A2 1.92143 0.00173 0.02331 0.01878 0.04187 1.96329 A3 1.87936 -0.00053 -0.00480 -0.01521 -0.01986 1.85950 A4 1.97340 -0.00133 -0.00171 0.00257 -0.00003 1.97337 A5 1.88514 -0.00024 -0.00530 -0.01580 -0.02129 1.86385 A6 1.70394 0.00013 -0.01416 0.00125 -0.01262 1.69132 A7 2.09358 -0.00029 -0.00293 -0.00076 -0.00374 2.08983 A8 2.05858 0.00022 0.00214 0.00151 0.00367 2.06225 A9 2.13087 0.00007 0.00074 -0.00078 -0.00003 2.13085 A10 2.08666 0.00021 0.00000 0.00245 0.00236 2.08902 A11 2.10886 -0.00011 -0.00086 -0.00218 -0.00302 2.10584 A12 2.08708 -0.00010 0.00091 -0.00063 0.00031 2.08739 A13 2.13951 -0.00006 -0.00131 0.00063 -0.00084 2.13867 A14 2.08252 -0.00003 0.00162 -0.00101 0.00066 2.08318 A15 2.06088 0.00009 -0.00006 -0.00003 -0.00004 2.06084 A16 2.08419 -0.00000 -0.00063 0.00236 0.00111 2.08530 A17 2.07755 0.00030 0.00050 0.00190 0.00205 2.07960 A18 2.12048 -0.00028 -0.00103 -0.00176 -0.00314 2.11734 A19 2.09020 0.00006 -0.00084 -0.00116 -0.00230 2.08790 A20 2.07299 -0.00019 -0.00072 0.00022 -0.00061 2.07238 A21 2.11923 0.00014 0.00069 0.00225 0.00283 2.12207 A22 1.98924 0.00129 0.00752 0.00257 0.01004 1.99928 A23 2.01566 -0.00054 -0.00184 -0.00534 -0.00723 2.00843 A24 2.27789 -0.00076 -0.00549 0.00213 -0.00341 2.27448 D1 0.13092 -0.00034 0.04589 -0.02933 0.01645 0.14737 D2 -3.02916 -0.00023 0.04250 -0.03117 0.01119 -3.01798 D3 2.43509 -0.00035 0.06630 -0.00115 0.06561 2.50070 D4 -0.72500 -0.00023 0.06291 -0.00298 0.06035 -0.66465 D5 -2.00916 0.00030 0.05794 0.00129 0.05915 -1.95002 D6 1.11394 0.00042 0.05456 -0.00055 0.05388 1.16782 D7 -0.15139 0.00077 -0.07449 0.07462 0.00005 -0.15134 D8 3.03176 0.00046 -0.03720 0.03923 0.00191 3.03366 D9 -2.43219 -0.00062 -0.10686 0.03836 -0.06820 -2.50040 D10 0.75095 -0.00093 -0.06957 0.00297 -0.06634 0.68461 D11 1.98578 -0.00002 -0.08632 0.04426 -0.04198 1.94380 D12 -1.11427 -0.00033 -0.04903 0.00887 -0.04012 -1.15438 D13 0.64653 -0.00016 -0.17184 -0.04109 -0.21324 0.43328 D14 -2.52218 -0.00056 -0.16615 -0.06256 -0.22902 -2.75119 D15 2.99619 0.00050 -0.15312 -0.01390 -0.16685 2.82935 D16 -0.17251 0.00010 -0.14743 -0.03537 -0.18262 -0.35513 D17 -1.30892 -0.00014 -0.16721 -0.03035 -0.19743 -1.50635 D18 1.80556 -0.00054 -0.16151 -0.05182 -0.21320 1.59236 D19 -0.06503 -0.00007 -0.01326 -0.00633 -0.01953 -0.08456 D20 3.11331 0.00007 -0.01504 0.00521 -0.00982 3.10349 D21 3.09585 -0.00019 -0.00973 -0.00445 -0.01410 3.08175 D22 -0.00900 -0.00005 -0.01152 0.00709 -0.00439 -0.01339 D23 0.01620 0.00007 0.00705 -0.00012 0.00691 0.02312 D24 -3.09985 0.00018 -0.00337 0.01914 0.01577 -3.08408 D25 3.12151 -0.00007 0.00877 -0.01155 -0.00276 3.11875 D26 0.00547 0.00004 -0.00166 0.00772 0.00609 0.01156 D27 -0.03710 0.00039 -0.03588 0.04573 0.00984 -0.02725 D28 -3.13220 -0.00015 0.02384 -0.01445 0.00945 -3.12276 D29 3.07925 0.00028 -0.02555 0.02667 0.00111 3.08036 D30 -0.01586 -0.00026 0.03417 -0.03351 0.00071 -0.01514 D31 0.10519 -0.00081 0.06892 -0.08186 -0.01286 0.09232 D32 -3.07909 -0.00050 0.03061 -0.04557 -0.01487 -3.09395 D33 -3.08407 -0.00023 0.00768 -0.02005 -0.01231 -3.09638 D34 0.01484 0.00008 -0.03063 0.01625 -0.01432 0.00052 Item Value Threshold Converged? Maximum Force 0.001731 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.370541 0.001800 NO RMS Displacement 0.076054 0.001200 NO Predicted change in Energy=-2.491548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229907 -0.089924 0.105476 2 6 0 0.010487 -0.146480 1.549171 3 6 0 1.059564 0.051965 2.402762 4 6 0 2.354648 0.206635 1.887542 5 6 0 2.627979 0.193527 0.499373 6 6 0 1.606074 -0.007419 -0.385361 7 1 0 1.782922 -0.067380 -1.452221 8 17 0 4.258167 0.363569 -0.037608 9 1 0 3.190538 0.309985 2.571707 10 1 0 0.907413 0.048252 3.474528 11 1 0 -0.996368 -0.324735 1.906578 12 7 0 -0.676083 -1.181281 -0.708078 13 8 0 -1.677749 -1.520934 -0.139698 14 8 0 -0.260616 -1.479058 -1.792358 15 1 0 -0.295573 0.817919 -0.258839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461369 0.000000 3 C 2.446628 1.366954 0.000000 4 C 2.788948 2.394635 1.402361 0.000000 5 C 2.446681 2.840590 2.470396 1.414883 0.000000 6 C 1.463408 2.511504 2.841800 2.402554 1.366537 7 H 2.199723 3.486565 3.924077 3.399407 2.142641 8 Cl 4.056230 4.562982 4.035289 2.711865 1.724753 9 H 3.873959 3.371449 2.153176 1.085115 2.150489 10 H 3.439276 2.132932 1.082518 2.153625 3.439913 11 H 2.191542 1.083176 2.148246 3.392938 3.922335 12 N 1.635161 2.576308 3.769707 4.224794 3.776885 13 O 2.397301 2.755274 4.053516 4.832641 4.678363 14 O 2.402516 3.607642 4.656817 4.819008 4.048896 15 H 1.110421 2.071869 3.083375 3.464721 3.084138 6 7 8 9 10 6 C 0.000000 7 H 1.083079 0.000000 8 Cl 2.700399 2.883346 0.000000 9 H 3.369795 4.279694 2.819792 0.000000 10 H 3.923005 5.005271 4.864368 2.469058 0.000000 11 H 3.482295 4.367174 5.644799 4.286659 2.494388 12 N 2.586569 2.800219 5.213723 5.285038 4.638254 13 O 3.624165 3.976402 6.228713 5.865509 4.712540 14 O 2.762227 2.506906 5.185925 5.844331 5.606876 15 H 2.076886 2.555006 4.581694 4.519177 3.997198 11 12 13 14 15 11 H 0.000000 12 N 2.769960 0.000000 13 O 2.466255 1.200731 0.000000 14 O 3.944100 1.198728 2.177454 0.000000 15 H 2.546724 2.084084 2.719345 2.762066 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.951811 0.135820 0.507019 2 6 0 0.914288 1.557996 0.172943 3 6 0 -0.280888 2.155503 -0.115329 4 6 0 -1.446194 1.378714 -0.187973 5 6 0 -1.447764 -0.015363 0.053773 6 6 0 -0.271619 -0.649582 0.339906 7 1 0 -0.226512 -1.721587 0.487659 8 17 0 -2.927141 -0.890823 -0.086899 9 1 0 -2.382470 1.849228 -0.469894 10 1 0 -0.330493 3.215300 -0.330306 11 1 0 1.845758 2.110701 0.185216 12 7 0 2.279096 -0.611518 -0.087584 13 8 0 3.217088 0.113706 -0.277254 14 8 0 2.176988 -1.798441 -0.220760 15 1 0 1.231027 0.070323 1.579764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1982846 0.7134008 0.5514158 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.5777876549 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.33D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 0.000394 0.000243 -0.006478 Ang= 0.74 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766122871 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001703730 -0.002302012 -0.001613491 2 6 -0.000084300 0.000275198 0.000186616 3 6 -0.002027247 -0.000775344 0.000201087 4 6 0.001612276 0.000332583 -0.000974791 5 6 0.000527788 -0.001158866 0.000357422 6 6 -0.000445286 0.001266350 -0.000397762 7 1 -0.000273792 -0.000525111 -0.000146738 8 17 -0.000233788 0.000176578 -0.000064806 9 1 -0.000205262 0.000264297 0.000066924 10 1 0.000128111 0.000110901 -0.000041851 11 1 -0.000113626 0.000063680 0.000073509 12 7 0.001487165 0.002598879 0.003130449 13 8 -0.000388747 -0.000395712 0.000233403 14 8 0.001164769 -0.000446509 -0.001561101 15 1 0.000555668 0.000515089 0.000551130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130449 RMS 0.001029285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003324165 RMS 0.000595824 Search for a local minimum. Step number 11 out of a maximum of 83 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 DE= -2.38D-04 DEPred=-2.49D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 1.6971D+00 1.5756D+00 Trust test= 9.55D-01 RLast= 5.25D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00125 0.00557 0.01149 0.01505 0.01796 Eigenvalues --- 0.02160 0.02683 0.02754 0.02861 0.03308 Eigenvalues --- 0.05852 0.06681 0.07449 0.14701 0.15818 Eigenvalues --- 0.15970 0.16003 0.16103 0.20982 0.21931 Eigenvalues --- 0.22103 0.22472 0.23440 0.24904 0.26193 Eigenvalues --- 0.28630 0.30953 0.31731 0.32245 0.33159 Eigenvalues --- 0.33236 0.33257 0.34604 0.45011 0.52949 Eigenvalues --- 0.54821 0.56686 0.93740 0.94192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.54298280D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03832 -0.04969 0.01137 Iteration 1 RMS(Cart)= 0.00998496 RMS(Int)= 0.00005680 Iteration 2 RMS(Cart)= 0.00006117 RMS(Int)= 0.00001366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76159 -0.00021 -0.00012 0.00134 0.00122 2.76280 R2 2.76544 -0.00045 0.00001 -0.00044 -0.00043 2.76501 R3 3.09001 -0.00332 -0.00026 -0.01802 -0.01828 3.07173 R4 2.09839 -0.00002 0.00023 0.00021 0.00044 2.09883 R5 2.58317 -0.00061 -0.00002 -0.00187 -0.00189 2.58128 R6 2.04691 0.00012 -0.00001 0.00005 0.00004 2.04695 R7 2.65008 0.00179 -0.00006 0.00414 0.00408 2.65416 R8 2.04566 -0.00006 0.00002 -0.00025 -0.00023 2.04543 R9 2.67374 -0.00015 -0.00016 -0.00170 -0.00187 2.67187 R10 2.05057 -0.00009 0.00001 -0.00022 -0.00021 2.05036 R11 2.58238 0.00002 0.00013 -0.00205 -0.00192 2.58046 R12 3.25931 -0.00018 0.00000 -0.00036 -0.00036 3.25895 R13 2.04672 0.00013 0.00001 0.00021 0.00022 2.04694 R14 2.26905 0.00055 0.00005 0.00094 0.00098 2.27004 R15 2.26527 0.00193 -0.00000 0.00346 0.00346 2.26873 A1 2.06545 0.00088 0.00011 0.00103 0.00113 2.06658 A2 1.96329 0.00015 0.00138 0.00486 0.00622 1.96951 A3 1.85950 -0.00042 -0.00072 -0.00244 -0.00320 1.85630 A4 1.97337 -0.00116 0.00001 -0.00977 -0.00977 1.96360 A5 1.86385 -0.00028 -0.00077 -0.00299 -0.00374 1.86012 A6 1.69132 0.00084 -0.00035 0.01132 0.01098 1.70230 A7 2.08983 -0.00052 -0.00012 -0.00214 -0.00225 2.08759 A8 2.06225 0.00029 0.00012 0.00119 0.00131 2.06356 A9 2.13085 0.00023 -0.00001 0.00092 0.00091 2.13175 A10 2.08902 -0.00002 0.00009 0.00060 0.00068 2.08970 A11 2.10584 0.00016 -0.00011 0.00086 0.00075 2.10659 A12 2.08739 -0.00013 0.00000 -0.00118 -0.00119 2.08621 A13 2.13867 0.00003 -0.00002 0.00036 0.00033 2.13900 A14 2.08318 -0.00019 0.00001 -0.00142 -0.00141 2.08178 A15 2.06084 0.00016 -0.00000 0.00116 0.00116 2.06200 A16 2.08530 -0.00031 0.00005 -0.00091 -0.00088 2.08442 A17 2.07960 0.00035 0.00007 0.00211 0.00217 2.08178 A18 2.11734 -0.00002 -0.00011 -0.00082 -0.00094 2.11640 A19 2.08790 -0.00004 -0.00008 0.00139 0.00129 2.08920 A20 2.07238 -0.00033 -0.00002 -0.00291 -0.00295 2.06942 A21 2.12207 0.00038 0.00010 0.00202 0.00209 2.12416 A22 1.99928 0.00056 0.00031 0.00608 0.00637 2.00565 A23 2.00843 -0.00076 -0.00026 -0.00317 -0.00345 2.00498 A24 2.27448 0.00022 -0.00008 -0.00239 -0.00249 2.27199 D1 0.14737 0.00006 0.00020 0.00141 0.00161 0.14898 D2 -3.01798 0.00008 0.00003 0.00034 0.00037 -3.01761 D3 2.50070 -0.00064 0.00189 -0.00733 -0.00542 2.49527 D4 -0.66465 -0.00061 0.00172 -0.00840 -0.00667 -0.67132 D5 -1.95002 0.00018 0.00172 0.00660 0.00831 -1.94171 D6 1.16782 0.00021 0.00155 0.00553 0.00707 1.17489 D7 -0.15134 0.00009 0.00071 0.00336 0.00406 -0.14728 D8 3.03366 -0.00018 0.00042 -0.00956 -0.00912 3.02454 D9 -2.50040 0.00023 -0.00160 0.00592 0.00431 -2.49608 D10 0.68461 -0.00004 -0.00189 -0.00700 -0.00887 0.67574 D11 1.94380 -0.00011 -0.00079 -0.00155 -0.00236 1.94144 D12 -1.15438 -0.00037 -0.00107 -0.01447 -0.01555 -1.16993 D13 0.43328 -0.00023 -0.00655 -0.00277 -0.00931 0.42398 D14 -2.75119 0.00012 -0.00721 0.00832 0.00113 -2.75006 D15 2.82935 0.00003 -0.00495 -0.00645 -0.01137 2.81798 D16 -0.35513 0.00038 -0.00561 0.00465 -0.00093 -0.35606 D17 -1.50635 -0.00021 -0.00599 -0.00700 -0.01302 -1.51937 D18 1.59236 0.00014 -0.00664 0.00409 -0.00259 1.58978 D19 -0.08456 -0.00001 -0.00062 -0.00067 -0.00130 -0.08586 D20 3.10349 -0.00010 -0.00023 -0.00745 -0.00769 3.09579 D21 3.08175 -0.00004 -0.00045 0.00044 -0.00001 3.08175 D22 -0.01339 -0.00012 -0.00006 -0.00634 -0.00640 -0.01979 D23 0.02312 -0.00009 0.00020 -0.00493 -0.00473 0.01838 D24 -3.08408 -0.00015 0.00064 -0.00875 -0.00811 -3.09219 D25 3.11875 -0.00000 -0.00019 0.00183 0.00164 3.12039 D26 0.01156 -0.00006 0.00025 -0.00199 -0.00174 0.00981 D27 -0.02725 0.00029 0.00072 0.01007 0.01079 -0.01646 D28 -3.12276 -0.00010 0.00014 0.00087 0.00100 -3.12176 D29 3.08036 0.00034 0.00028 0.01380 0.01409 3.09445 D30 -0.01514 -0.00005 -0.00030 0.00459 0.00429 -0.01085 D31 0.09232 -0.00032 -0.00114 -0.00900 -0.01014 0.08218 D32 -3.09395 -0.00007 -0.00086 0.00417 0.00334 -3.09062 D33 -3.09638 0.00008 -0.00054 0.00050 -0.00006 -3.09645 D34 0.00052 0.00034 -0.00026 0.01367 0.01342 0.01394 Item Value Threshold Converged? Maximum Force 0.003324 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.037028 0.001800 NO RMS Displacement 0.009996 0.001200 NO Predicted change in Energy=-7.736909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224904 -0.088355 0.108797 2 6 0 0.006351 -0.146131 1.553227 3 6 0 1.057173 0.051508 2.403253 4 6 0 2.353362 0.204822 1.884541 5 6 0 2.624879 0.185274 0.497100 6 6 0 1.600087 -0.007890 -0.384454 7 1 0 1.772428 -0.075972 -1.451683 8 17 0 4.253149 0.352121 -0.046052 9 1 0 3.188782 0.315114 2.568021 10 1 0 0.907724 0.054560 3.475278 11 1 0 -1.000069 -0.323172 1.912527 12 7 0 -0.666642 -1.174497 -0.708303 13 8 0 -1.665447 -1.534671 -0.146461 14 8 0 -0.241022 -1.463675 -1.792998 15 1 0 -0.294350 0.825604 -0.249822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462013 0.000000 3 C 2.444742 1.365955 0.000000 4 C 2.787392 2.396122 1.404519 0.000000 5 C 2.446535 2.842872 2.471642 1.413893 0.000000 6 C 1.463181 2.512711 2.840703 2.400210 1.365522 7 H 2.197745 3.486178 3.922802 3.398046 2.143053 8 Cl 4.055214 4.565221 4.037787 2.712577 1.724563 9 H 3.872357 3.372006 2.154157 1.085005 2.150246 10 H 3.438003 2.132376 1.082396 2.154738 3.440240 11 H 2.192975 1.083199 2.147892 3.394858 3.924563 12 N 1.625488 2.573903 3.762500 4.212574 3.759798 13 O 2.393828 2.758966 4.053352 4.827176 4.666827 14 O 2.392784 3.604766 4.646462 4.799895 4.022060 15 H 1.110654 2.070188 3.076467 3.457059 3.080554 6 7 8 9 10 6 C 0.000000 7 H 1.083196 0.000000 8 Cl 2.698679 2.883234 0.000000 9 H 3.368293 4.279839 2.822698 0.000000 10 H 3.921836 5.003968 4.866228 2.468650 0.000000 11 H 3.483724 4.366435 5.646977 4.287604 2.494904 12 N 2.569807 2.776407 5.193600 5.274233 4.635899 13 O 3.612674 3.956058 6.212878 5.861199 4.718459 14 O 2.737332 2.469048 5.152330 5.826331 5.601730 15 H 2.074061 2.555167 4.576621 4.509218 3.989469 11 12 13 14 15 11 H 0.000000 12 N 2.775730 0.000000 13 O 2.479897 1.201251 0.000000 14 O 3.950672 1.200558 2.178327 0.000000 15 H 2.548230 2.085476 2.731573 2.761346 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.956222 0.141559 0.509758 2 6 0 0.920611 1.563867 0.173224 3 6 0 -0.274424 2.159598 -0.114574 4 6 0 -1.441348 1.381248 -0.186218 5 6 0 -1.441913 -0.012648 0.050737 6 6 0 -0.266971 -0.643941 0.343362 7 1 0 -0.217090 -1.716620 0.485441 8 17 0 -2.919309 -0.891245 -0.088847 9 1 0 -2.378531 1.854098 -0.460694 10 1 0 -0.326777 3.220124 -0.324639 11 1 0 1.852078 2.116639 0.184733 12 7 0 2.266923 -0.614750 -0.083765 13 8 0 3.210899 0.097988 -0.293330 14 8 0 2.150268 -1.802884 -0.210526 15 1 0 1.227722 0.081243 1.585026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1895428 0.7184159 0.5540087 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.1804230744 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.33D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000735 -0.000210 0.001062 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766214517 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001666154 -0.001901893 -0.001618920 2 6 -0.000157477 -0.000050884 -0.000123622 3 6 -0.000607877 -0.000138503 0.000164613 4 6 0.000399471 0.000311702 0.000001428 5 6 0.001003900 0.000033554 0.000333983 6 6 -0.000233138 0.000410803 -0.000682859 7 1 -0.000178580 -0.000092939 0.000033275 8 17 -0.000039242 0.000003155 0.000088062 9 1 -0.000077165 -0.000008577 0.000091525 10 1 0.000148177 -0.000097971 0.000040958 11 1 -0.000141760 0.000150838 -0.000003534 12 7 0.001783938 0.000988333 0.002030746 13 8 -0.000292071 0.000221942 0.000143220 14 8 -0.000235880 -0.000281796 -0.000981968 15 1 0.000293860 0.000452235 0.000483094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030746 RMS 0.000695102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909304 RMS 0.000367593 Search for a local minimum. Step number 12 out of a maximum of 83 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 DE= -9.16D-05 DEPred=-7.74D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 2.6498D+00 1.5322D-01 Trust test= 1.18D+00 RLast= 5.11D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00106 0.00557 0.01160 0.01478 0.01791 Eigenvalues --- 0.02176 0.02561 0.02799 0.02854 0.03282 Eigenvalues --- 0.04921 0.07117 0.07705 0.14392 0.15878 Eigenvalues --- 0.15983 0.16005 0.16506 0.20471 0.21792 Eigenvalues --- 0.21944 0.22282 0.23441 0.25393 0.27432 Eigenvalues --- 0.29420 0.30609 0.31794 0.32257 0.33163 Eigenvalues --- 0.33226 0.33253 0.34700 0.45814 0.52673 Eigenvalues --- 0.54467 0.58396 0.92536 0.94194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-7.34513205D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56743 -0.36323 -0.19682 -0.00739 Iteration 1 RMS(Cart)= 0.01706254 RMS(Int)= 0.00034122 Iteration 2 RMS(Cart)= 0.00035376 RMS(Int)= 0.00004543 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76280 -0.00005 -0.00006 0.00015 0.00012 2.76292 R2 2.76501 0.00041 -0.00029 0.00166 0.00140 2.76641 R3 3.07173 -0.00191 -0.01194 -0.00544 -0.01737 3.05435 R4 2.09883 0.00008 0.00174 -0.00038 0.00136 2.10019 R5 2.58128 0.00001 -0.00109 -0.00003 -0.00112 2.58016 R6 2.04695 0.00011 -0.00010 0.00039 0.00030 2.04725 R7 2.65416 0.00050 0.00210 0.00036 0.00243 2.65659 R8 2.04543 0.00002 -0.00004 0.00005 0.00001 2.04544 R9 2.67187 0.00029 -0.00197 0.00055 -0.00145 2.67042 R10 2.05036 -0.00000 -0.00007 0.00002 -0.00005 2.05032 R11 2.58046 0.00109 -0.00071 0.00200 0.00129 2.58176 R12 3.25895 -0.00006 -0.00011 -0.00042 -0.00053 3.25842 R13 2.04694 -0.00006 0.00012 -0.00028 -0.00016 2.04678 R14 2.27004 0.00024 0.00078 0.00009 0.00087 2.27091 R15 2.26873 0.00087 0.00191 0.00074 0.00265 2.27138 A1 2.06658 0.00017 0.00118 -0.00037 0.00070 2.06728 A2 1.96951 -0.00075 0.01222 -0.00721 0.00497 1.97448 A3 1.85630 -0.00021 -0.00590 -0.00310 -0.00909 1.84720 A4 1.96360 0.00060 -0.00556 0.00552 -0.00024 1.96336 A5 1.86012 -0.00021 -0.00650 -0.00020 -0.00677 1.85335 A6 1.70230 0.00041 0.00356 0.00659 0.01022 1.71251 A7 2.08759 0.00006 -0.00206 0.00083 -0.00120 2.08639 A8 2.06356 -0.00007 0.00151 -0.00088 0.00061 2.06417 A9 2.13175 0.00001 0.00052 0.00000 0.00049 2.13225 A10 2.08970 0.00009 0.00087 -0.00002 0.00083 2.09054 A11 2.10659 0.00009 -0.00020 0.00103 0.00084 2.10742 A12 2.08621 -0.00018 -0.00060 -0.00096 -0.00156 2.08465 A13 2.13900 0.00005 0.00001 0.00044 0.00042 2.13942 A14 2.08178 -0.00015 -0.00065 -0.00106 -0.00170 2.08007 A15 2.06200 0.00010 0.00065 0.00058 0.00125 2.06326 A16 2.08442 -0.00023 -0.00027 -0.00054 -0.00084 2.08358 A17 2.08178 -0.00001 0.00165 -0.00033 0.00132 2.08310 A18 2.11640 0.00023 -0.00118 0.00077 -0.00042 2.11598 A19 2.08920 -0.00014 0.00026 -0.00019 0.00009 2.08929 A20 2.06942 -0.00012 -0.00181 -0.00058 -0.00243 2.06699 A21 2.12416 0.00025 0.00177 0.00079 0.00252 2.12667 A22 2.00565 -0.00065 0.00571 -0.00428 0.00142 2.00707 A23 2.00498 0.00087 -0.00345 0.00467 0.00121 2.00619 A24 2.27199 -0.00024 -0.00215 -0.00062 -0.00278 2.26921 D1 0.14898 -0.00013 0.00456 -0.00304 0.00152 0.15050 D2 -3.01761 -0.00018 0.00275 -0.00514 -0.00240 -3.02001 D3 2.49527 0.00014 0.01073 -0.00309 0.00777 2.50305 D4 -0.67132 0.00009 0.00893 -0.00519 0.00386 -0.66746 D5 -1.94171 0.00020 0.01715 -0.00009 0.01701 -1.92469 D6 1.17489 0.00015 0.01535 -0.00218 0.01310 1.18798 D7 -0.14728 0.00007 0.00186 -0.00125 0.00058 -0.14670 D8 3.02454 -0.00001 -0.00501 -0.00188 -0.00691 3.01763 D9 -2.49608 0.00037 -0.01214 0.00420 -0.00786 -2.50394 D10 0.67574 0.00030 -0.01901 0.00357 -0.01535 0.66039 D11 1.94144 -0.00026 -0.01044 -0.00571 -0.01614 1.92529 D12 -1.16993 -0.00033 -0.01731 -0.00634 -0.02364 -1.19357 D13 0.42398 0.00005 -0.04988 0.00225 -0.04765 0.37632 D14 -2.75006 -0.00033 -0.04714 -0.00441 -0.05158 -2.80164 D15 2.81798 0.00016 -0.04146 -0.00011 -0.04152 2.77645 D16 -0.35606 -0.00023 -0.03873 -0.00677 -0.04545 -0.40151 D17 -1.51937 0.00031 -0.04873 0.00464 -0.04412 -1.56349 D18 1.58978 -0.00008 -0.04599 -0.00203 -0.04805 1.54173 D19 -0.08586 0.00015 -0.00481 0.00510 0.00031 -0.08555 D20 3.09579 0.00008 -0.00646 0.00356 -0.00291 3.09289 D21 3.08175 0.00021 -0.00294 0.00730 0.00438 3.08613 D22 -0.01979 0.00014 -0.00460 0.00576 0.00117 -0.01862 D23 0.01838 -0.00009 -0.00123 -0.00312 -0.00436 0.01402 D24 -3.09219 -0.00006 -0.00140 -0.00167 -0.00308 -3.09527 D25 3.12039 -0.00001 0.00042 -0.00155 -0.00114 3.11925 D26 0.00981 0.00002 0.00025 -0.00010 0.00015 0.00996 D27 -0.01646 0.00001 0.00791 -0.00132 0.00660 -0.00986 D28 -3.12176 0.00002 0.00264 0.00187 0.00453 -3.11723 D29 3.09445 -0.00003 0.00806 -0.00278 0.00528 3.09972 D30 -0.01085 -0.00002 0.00279 0.00041 0.00321 -0.00764 D31 0.08218 -0.00002 -0.00796 0.00336 -0.00457 0.07761 D32 -3.09062 0.00005 -0.00095 0.00399 0.00309 -3.08752 D33 -3.09645 -0.00003 -0.00250 0.00008 -0.00243 -3.09888 D34 0.01394 0.00004 0.00450 0.00071 0.00524 0.01918 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.084036 0.001800 NO RMS Displacement 0.017066 0.001200 NO Predicted change in Energy=-3.696893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224920 -0.095504 0.108643 2 6 0 0.004274 -0.148758 1.552992 3 6 0 1.053891 0.054306 2.402275 4 6 0 2.351469 0.209254 1.884037 5 6 0 2.625739 0.180690 0.498075 6 6 0 1.601117 -0.015562 -0.384055 7 1 0 1.772311 -0.093796 -1.450684 8 17 0 4.254233 0.343311 -0.044801 9 1 0 3.184294 0.326686 2.569454 10 1 0 0.904487 0.063813 3.474275 11 1 0 -1.002856 -0.323121 1.912084 12 7 0 -0.663256 -1.169952 -0.709348 13 8 0 -1.640142 -1.565744 -0.132153 14 8 0 -0.265272 -1.419205 -1.815779 15 1 0 -0.283897 0.828223 -0.242046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462075 0.000000 3 C 2.443437 1.365361 0.000000 4 C 2.786954 2.397309 1.405806 0.000000 5 C 2.447830 2.844902 2.472379 1.413128 0.000000 6 C 1.463919 2.513921 2.840418 2.399544 1.366206 7 H 2.196798 3.485835 3.922162 3.398180 2.145074 8 Cl 4.056041 4.566971 4.039046 2.712728 1.724283 9 H 3.871916 3.372206 2.154242 1.084981 2.150328 10 H 3.437248 2.132346 1.082403 2.154940 3.440078 11 H 2.193546 1.083356 2.147777 3.396426 3.926824 12 N 1.616293 2.570334 3.758935 4.209087 3.754942 13 O 2.387058 2.748030 4.038032 4.811299 4.652414 14 O 2.386603 3.610444 4.658691 4.815376 4.033798 15 H 1.111372 2.063903 3.062851 3.442166 3.071329 6 7 8 9 10 6 C 0.000000 7 H 1.083109 0.000000 8 Cl 2.698687 2.885742 0.000000 9 H 3.368501 4.281590 2.824778 0.000000 10 H 3.921518 5.003317 4.866498 2.466845 0.000000 11 H 3.485329 4.366045 5.648939 4.287961 2.495619 12 N 2.562384 2.763996 5.187801 5.272011 4.634943 13 O 3.601705 3.943348 6.196433 5.844241 4.704989 14 O 2.739243 2.457997 5.164180 5.846188 5.617148 15 H 2.070125 2.557130 4.568224 4.492708 3.975880 11 12 13 14 15 11 H 0.000000 12 N 2.775672 0.000000 13 O 2.475713 1.201712 0.000000 14 O 3.955047 1.201960 2.178609 0.000000 15 H 2.546129 2.086860 2.753644 2.743704 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.958549 0.139794 0.503702 2 6 0 0.921662 1.564717 0.178281 3 6 0 -0.274698 2.160924 -0.100052 4 6 0 -1.442749 1.382046 -0.172829 5 6 0 -1.441679 -0.013646 0.048469 6 6 0 -0.264871 -0.646076 0.334258 7 1 0 -0.209647 -1.720184 0.462196 8 17 0 -2.917261 -0.893704 -0.097507 9 1 0 -2.380815 1.858774 -0.437303 10 1 0 -0.330404 3.223364 -0.299339 11 1 0 1.852440 2.118854 0.193985 12 7 0 2.262879 -0.612169 -0.084241 13 8 0 3.193421 0.105936 -0.334299 14 8 0 2.164995 -1.807311 -0.166480 15 1 0 1.217099 0.081776 1.583023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1846121 0.7198863 0.5544688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.3895230261 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.35D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000198 -0.000068 -0.000601 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766254753 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975827 -0.001129044 -0.001463735 2 6 -0.000097686 -0.000226195 0.000274912 3 6 0.000201934 0.000262642 0.000171903 4 6 -0.000276182 -0.000038116 0.000549729 5 6 0.000582762 0.000458961 -0.000213348 6 6 -0.000082941 -0.000396986 -0.000201696 7 1 -0.000065118 0.000148434 -0.000059004 8 17 0.000047048 -0.000013341 0.000100700 9 1 0.000021474 -0.000033333 0.000012612 10 1 0.000075421 -0.000105674 0.000030491 11 1 0.000040418 0.000085875 -0.000071484 12 7 0.001260353 0.001215644 0.000559660 13 8 -0.000559410 -0.000217181 0.000143783 14 8 -0.000226669 -0.000234810 0.000013051 15 1 0.000054422 0.000223126 0.000152424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463735 RMS 0.000467733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131618 RMS 0.000233070 Search for a local minimum. Step number 13 out of a maximum of 83 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 DE= -4.02D-05 DEPred=-3.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.6498D+00 3.7385D-01 Trust test= 1.09D+00 RLast= 1.25D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00134 0.00555 0.01173 0.01459 0.01801 Eigenvalues --- 0.02291 0.02514 0.02794 0.02845 0.03218 Eigenvalues --- 0.04042 0.07078 0.07769 0.12934 0.15878 Eigenvalues --- 0.15986 0.16005 0.16439 0.19544 0.21944 Eigenvalues --- 0.22151 0.22371 0.23443 0.25703 0.26789 Eigenvalues --- 0.29488 0.30864 0.31976 0.32220 0.33162 Eigenvalues --- 0.33251 0.33301 0.34693 0.45823 0.52077 Eigenvalues --- 0.54500 0.59965 0.92255 0.95423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-3.21301130D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76301 0.82019 -0.56417 0.03153 -0.05056 Iteration 1 RMS(Cart)= 0.00309191 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76292 0.00045 0.00054 0.00075 0.00130 2.76422 R2 2.76641 0.00034 -0.00066 0.00183 0.00117 2.76758 R3 3.05435 -0.00113 -0.00684 -0.00339 -0.01023 3.04413 R4 2.10019 0.00011 0.00028 0.00025 0.00052 2.10071 R5 2.58016 0.00027 -0.00077 0.00033 -0.00044 2.57971 R6 2.04725 -0.00007 -0.00012 0.00003 -0.00009 2.04716 R7 2.65659 -0.00018 0.00185 -0.00074 0.00111 2.65770 R8 2.04544 0.00002 -0.00015 0.00015 -0.00001 2.04544 R9 2.67042 0.00051 -0.00086 0.00067 -0.00020 2.67023 R10 2.05032 0.00002 -0.00012 0.00012 -0.00000 2.05032 R11 2.58176 0.00071 -0.00161 0.00226 0.00065 2.58240 R12 3.25842 0.00001 -0.00002 -0.00034 -0.00036 3.25806 R13 2.04678 0.00004 0.00013 -0.00011 0.00003 2.04681 R14 2.27091 0.00059 0.00037 0.00045 0.00082 2.27173 R15 2.27138 -0.00004 0.00136 -0.00007 0.00129 2.27267 A1 2.06728 -0.00018 0.00050 -0.00077 -0.00031 2.06697 A2 1.97448 -0.00031 0.00423 -0.00268 0.00154 1.97602 A3 1.84720 0.00001 -0.00029 -0.00364 -0.00400 1.84321 A4 1.96336 0.00052 -0.00571 0.00661 0.00084 1.96420 A5 1.85335 -0.00007 -0.00120 -0.00223 -0.00343 1.84991 A6 1.71251 0.00005 0.00314 0.00229 0.00545 1.71796 A7 2.08639 0.00020 -0.00122 0.00099 -0.00023 2.08615 A8 2.06417 -0.00015 0.00078 -0.00089 -0.00011 2.06406 A9 2.13225 -0.00006 0.00044 -0.00017 0.00027 2.13252 A10 2.09054 0.00001 0.00024 -0.00007 0.00016 2.09069 A11 2.10742 0.00006 0.00014 0.00053 0.00067 2.10809 A12 2.08465 -0.00007 -0.00028 -0.00051 -0.00079 2.08385 A13 2.13942 0.00006 0.00002 0.00041 0.00042 2.13984 A14 2.08007 -0.00003 -0.00034 -0.00048 -0.00081 2.07927 A15 2.06326 -0.00003 0.00038 0.00000 0.00039 2.06364 A16 2.08358 -0.00006 -0.00032 -0.00009 -0.00043 2.08316 A17 2.08310 -0.00015 0.00101 -0.00061 0.00038 2.08348 A18 2.11598 0.00021 -0.00055 0.00062 0.00005 2.11602 A19 2.08929 -0.00003 0.00065 -0.00048 0.00015 2.08943 A20 2.06699 -0.00004 -0.00119 0.00005 -0.00117 2.06582 A21 2.12667 0.00007 0.00071 0.00033 0.00101 2.12768 A22 2.00707 -0.00003 0.00389 -0.00260 0.00129 2.00836 A23 2.00619 0.00038 -0.00252 0.00346 0.00094 2.00714 A24 2.26921 -0.00035 -0.00109 -0.00108 -0.00217 2.26704 D1 0.15050 -0.00006 0.00282 -0.00102 0.00181 0.15230 D2 -3.02001 -0.00011 0.00278 -0.00355 -0.00078 -3.02079 D3 2.50305 0.00020 -0.00097 0.00555 0.00464 2.50768 D4 -0.66746 0.00015 -0.00101 0.00302 0.00205 -0.66541 D5 -1.92469 0.00014 0.00437 0.00517 0.00952 -1.91517 D6 1.18798 0.00008 0.00434 0.00264 0.00694 1.19492 D7 -0.14670 -0.00003 -0.00090 -0.00126 -0.00216 -0.14886 D8 3.01763 0.00009 -0.00521 0.00382 -0.00139 3.01625 D9 -2.50394 0.00006 -0.00141 -0.00389 -0.00527 -2.50921 D10 0.66039 0.00017 -0.00572 0.00118 -0.00450 0.65589 D11 1.92529 -0.00018 -0.00198 -0.00820 -0.01019 1.91510 D12 -1.19357 -0.00007 -0.00629 -0.00312 -0.00941 -1.20298 D13 0.37632 0.00005 -0.00541 0.00218 -0.00321 0.37311 D14 -2.80164 0.00004 0.00154 -0.00327 -0.00170 -2.80334 D15 2.77645 -0.00000 -0.00640 0.00527 -0.00111 2.77534 D16 -0.40151 -0.00001 0.00056 -0.00018 0.00040 -0.40111 D17 -1.56349 0.00011 -0.00792 0.00599 -0.00198 -1.56547 D18 1.54173 0.00010 -0.00096 0.00054 -0.00047 1.54126 D19 -0.08555 0.00007 -0.00176 0.00201 0.00025 -0.08530 D20 3.09289 0.00007 -0.00462 0.00387 -0.00075 3.09213 D21 3.08613 0.00013 -0.00172 0.00466 0.00295 3.08908 D22 -0.01862 0.00013 -0.00458 0.00652 0.00194 -0.01668 D23 0.01402 -0.00001 -0.00130 -0.00084 -0.00214 0.01188 D24 -3.09527 -0.00001 -0.00384 0.00173 -0.00211 -3.09738 D25 3.11925 -0.00000 0.00154 -0.00266 -0.00112 3.11813 D26 0.00996 -0.00001 -0.00100 -0.00009 -0.00109 0.00887 D27 -0.00986 -0.00010 0.00341 -0.00159 0.00182 -0.00805 D28 -3.11723 -0.00001 0.00069 0.00103 0.00173 -3.11550 D29 3.09972 -0.00009 0.00591 -0.00415 0.00176 3.10149 D30 -0.00764 0.00000 0.00319 -0.00152 0.00168 -0.00596 D31 0.07761 0.00012 -0.00218 0.00258 0.00040 0.07801 D32 -3.08752 0.00001 0.00222 -0.00268 -0.00043 -3.08796 D33 -3.09888 0.00002 0.00063 -0.00012 0.00050 -3.09838 D34 0.01918 -0.00010 0.00502 -0.00538 -0.00034 0.01884 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.011016 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-1.292910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224454 -0.099059 0.108209 2 6 0 0.003857 -0.151975 1.553273 3 6 0 1.053120 0.053593 2.402012 4 6 0 2.350834 0.211145 1.883307 5 6 0 2.625875 0.180203 0.497655 6 6 0 1.601325 -0.019012 -0.384428 7 1 0 1.771626 -0.098938 -1.451088 8 17 0 4.254081 0.343681 -0.045221 9 1 0 3.182702 0.332516 2.569198 10 1 0 0.904571 0.064259 3.474116 11 1 0 -1.003329 -0.325662 1.912396 12 7 0 -0.662750 -1.166642 -0.709150 13 8 0 -1.639943 -1.564370 -0.132899 14 8 0 -0.266141 -1.414961 -1.817025 15 1 0 -0.278971 0.829861 -0.237384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462762 0.000000 3 C 2.443669 1.365126 0.000000 4 C 2.787237 2.397724 1.406393 0.000000 5 C 2.448771 2.845988 2.473087 1.413023 0.000000 6 C 1.464539 2.514810 2.840782 2.399449 1.366550 7 H 2.196622 3.486259 3.922486 3.398503 2.145987 8 Cl 4.056779 4.567851 4.039709 2.712772 1.724093 9 H 3.872203 3.372224 2.154268 1.084980 2.150476 10 H 3.437814 2.132530 1.082400 2.154978 3.440298 11 H 2.194058 1.083310 2.147682 3.396972 3.927914 12 N 1.610882 2.567580 3.756662 4.207234 3.753055 13 O 2.383536 2.745926 4.036850 4.810805 4.651702 14 O 2.383025 3.609285 4.658044 4.815105 4.033119 15 H 1.111649 2.061661 3.056708 3.434532 3.066018 6 7 8 9 10 6 C 0.000000 7 H 1.083123 0.000000 8 Cl 2.698837 2.887033 0.000000 9 H 3.368713 4.282521 2.825449 0.000000 10 H 3.921832 5.003604 4.866522 2.465912 0.000000 11 H 3.486210 4.366326 5.649836 4.288058 2.496215 12 N 2.559010 2.759828 5.186242 5.270914 4.633716 13 O 3.599613 3.940040 6.195794 5.844434 4.705055 14 O 2.736501 2.453226 5.163770 5.846978 5.617369 15 H 2.068265 2.557478 4.563097 4.484132 3.970158 11 12 13 14 15 11 H 0.000000 12 N 2.774121 0.000000 13 O 2.474451 1.202148 0.000000 14 O 3.954568 1.202643 2.178517 0.000000 15 H 2.545876 2.087073 2.755994 2.744933 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960120 0.138669 0.500135 2 6 0 0.923137 1.564534 0.175770 3 6 0 -0.273511 2.161115 -0.099351 4 6 0 -1.442550 1.382450 -0.169849 5 6 0 -1.441733 -0.013670 0.048056 6 6 0 -0.264152 -0.646961 0.330373 7 1 0 -0.207734 -1.721262 0.456266 8 17 0 -2.917494 -0.893160 -0.097273 9 1 0 -2.380975 1.860858 -0.429977 10 1 0 -0.330242 3.223783 -0.297108 11 1 0 1.853858 2.118653 0.192261 12 7 0 2.261079 -0.611622 -0.082538 13 8 0 3.192737 0.105321 -0.333863 14 8 0 2.164227 -1.807591 -0.163950 15 1 0 1.211363 0.084382 1.581658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1858393 0.7201807 0.5545520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.4849762945 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 -0.000009 0.000108 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) = -896.766269174 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512119 -0.000770778 -0.000984369 2 6 -0.000102000 -0.000196264 0.000144554 3 6 0.000670823 0.000396000 0.000047085 4 6 -0.000587653 -0.000160659 0.000746588 5 6 0.000255836 0.000473479 -0.000382619 6 6 -0.000026981 -0.000399365 0.000001146 7 1 0.000013177 0.000142690 -0.000031903 8 17 0.000083349 -0.000002361 0.000089199 9 1 0.000064562 -0.000050721 -0.000023984 10 1 0.000008747 -0.000095566 0.000020849 11 1 0.000027326 0.000003590 -0.000087198 12 7 0.000980185 0.000685615 -0.000011530 13 8 -0.000535781 -0.000107420 0.000186918 14 8 -0.000297589 -0.000090140 0.000248691 15 1 -0.000041884 0.000171900 0.000036574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984369 RMS 0.000366559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620209 RMS 0.000202806 Search for a local minimum. Step number 14 out of a maximum of 83 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 DE= -1.44D-05 DEPred=-1.29D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 2.6498D+00 7.6878D-02 Trust test= 1.12D+00 RLast= 2.56D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00139 0.00464 0.01156 0.01518 0.01801 Eigenvalues --- 0.02208 0.02697 0.02783 0.02836 0.03047 Eigenvalues --- 0.04257 0.07049 0.07938 0.13029 0.15892 Eigenvalues --- 0.15993 0.16059 0.16429 0.18554 0.21977 Eigenvalues --- 0.22100 0.22331 0.23476 0.25589 0.26338 Eigenvalues --- 0.29177 0.30840 0.31941 0.32274 0.33163 Eigenvalues --- 0.33255 0.33278 0.34692 0.45432 0.52290 Eigenvalues --- 0.54894 0.59703 0.92131 0.96003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-2.71841817D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66800 -2.00000 0.36087 -0.05091 0.06375 RFO-DIIS coefs: -0.04172 Iteration 1 RMS(Cart)= 0.00939139 RMS(Int)= 0.00006198 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76422 0.00032 0.00218 -0.00042 0.00175 2.76597 R2 2.76758 0.00023 0.00142 -0.00012 0.00129 2.76887 R3 3.04413 -0.00062 -0.01178 -0.00153 -0.01331 3.03082 R4 2.10071 0.00015 0.00045 0.00063 0.00108 2.10179 R5 2.57971 0.00035 -0.00036 0.00052 0.00016 2.57987 R6 2.04716 -0.00005 -0.00028 0.00018 -0.00010 2.04706 R7 2.65770 -0.00055 0.00124 -0.00132 -0.00008 2.65762 R8 2.04544 0.00002 -0.00005 0.00005 0.00001 2.04544 R9 2.67023 0.00050 0.00017 0.00064 0.00081 2.67104 R10 2.05032 0.00003 -0.00001 0.00006 0.00005 2.05036 R11 2.58240 0.00042 0.00037 0.00032 0.00069 2.58310 R12 3.25806 0.00005 -0.00040 0.00007 -0.00033 3.25773 R13 2.04681 0.00002 0.00007 0.00001 0.00008 2.04689 R14 2.27173 0.00056 0.00107 0.00048 0.00156 2.27329 R15 2.27267 -0.00031 0.00136 -0.00032 0.00104 2.27370 A1 2.06697 -0.00025 -0.00082 -0.00013 -0.00098 2.06599 A2 1.97602 -0.00029 0.00098 -0.00076 0.00022 1.97624 A3 1.84321 0.00007 -0.00347 -0.00240 -0.00587 1.83734 A4 1.96420 0.00059 0.00114 0.00439 0.00554 1.96974 A5 1.84991 -0.00004 -0.00330 -0.00191 -0.00523 1.84468 A6 1.71796 -0.00007 0.00580 -0.00005 0.00575 1.72371 A7 2.08615 0.00022 -0.00008 0.00030 0.00021 2.08637 A8 2.06406 -0.00018 -0.00035 -0.00071 -0.00106 2.06301 A9 2.13252 -0.00004 0.00034 0.00040 0.00074 2.13326 A10 2.09069 0.00001 -0.00005 -0.00007 -0.00012 2.09057 A11 2.10809 -0.00001 0.00090 -0.00040 0.00049 2.10858 A12 2.08385 -0.00000 -0.00081 0.00041 -0.00040 2.08346 A13 2.13984 0.00002 0.00055 -0.00019 0.00036 2.14020 A14 2.07927 0.00005 -0.00078 0.00054 -0.00024 2.07902 A15 2.06364 -0.00007 0.00026 -0.00037 -0.00011 2.06354 A16 2.08316 0.00002 -0.00050 0.00032 -0.00019 2.08297 A17 2.08348 -0.00019 0.00024 -0.00054 -0.00031 2.08317 A18 2.11602 0.00017 0.00022 0.00028 0.00049 2.11652 A19 2.08943 -0.00002 0.00027 -0.00054 -0.00028 2.08915 A20 2.06582 0.00003 -0.00125 0.00059 -0.00066 2.06516 A21 2.12768 -0.00002 0.00087 -0.00009 0.00078 2.12847 A22 2.00836 -0.00013 0.00190 -0.00202 -0.00012 2.00824 A23 2.00714 0.00035 0.00117 0.00137 0.00254 2.00968 A24 2.26704 -0.00022 -0.00289 0.00047 -0.00242 2.26462 D1 0.15230 -0.00005 0.00378 0.00172 0.00550 0.15780 D2 -3.02079 -0.00009 0.00074 0.00129 0.00203 -3.01876 D3 2.50768 0.00027 0.00585 0.00776 0.01360 2.52129 D4 -0.66541 0.00023 0.00281 0.00733 0.01013 -0.65528 D5 -1.91517 0.00010 0.01118 0.00611 0.01728 -1.89789 D6 1.19492 0.00006 0.00813 0.00567 0.01381 1.20873 D7 -0.14886 -0.00003 -0.00627 -0.00284 -0.00911 -0.15797 D8 3.01625 0.00008 -0.00161 -0.00101 -0.00264 3.01361 D9 -2.50921 0.00002 -0.00827 -0.00669 -0.01496 -2.52417 D10 0.65589 0.00013 -0.00361 -0.00486 -0.00849 0.64741 D11 1.91510 -0.00013 -0.01377 -0.00750 -0.02126 1.89385 D12 -1.20298 -0.00001 -0.00911 -0.00567 -0.01478 -1.21776 D13 0.37311 0.00009 0.00894 0.00418 0.01310 0.38621 D14 -2.80334 -0.00000 0.01361 -0.00058 0.01301 -2.79033 D15 2.77534 0.00003 0.00997 0.00795 0.01792 2.79326 D16 -0.40111 -0.00006 0.01464 0.00319 0.01783 -0.38328 D17 -1.56547 0.00014 0.00952 0.00718 0.01672 -1.54876 D18 1.54126 0.00005 0.01419 0.00242 0.01663 1.55789 D19 -0.08530 0.00005 0.00025 -0.00039 -0.00014 -0.08543 D20 3.09213 0.00007 -0.00082 0.00150 0.00069 3.09282 D21 3.08908 0.00009 0.00344 0.00008 0.00351 3.09259 D22 -0.01668 0.00010 0.00236 0.00197 0.00434 -0.01234 D23 0.01188 0.00002 -0.00217 0.00016 -0.00201 0.00987 D24 -3.09738 0.00001 -0.00320 0.00091 -0.00229 -3.09967 D25 3.11813 0.00001 -0.00108 -0.00172 -0.00280 3.11533 D26 0.00887 -0.00001 -0.00211 -0.00098 -0.00308 0.00579 D27 -0.00805 -0.00013 -0.00031 -0.00137 -0.00168 -0.00973 D28 -3.11550 -0.00002 0.00203 -0.00342 -0.00140 -3.11689 D29 3.10149 -0.00011 0.00068 -0.00209 -0.00141 3.10008 D30 -0.00596 0.00000 0.00302 -0.00415 -0.00112 -0.00708 D31 0.07801 0.00015 0.00457 0.00267 0.00724 0.08525 D32 -3.08796 0.00003 -0.00027 0.00078 0.00050 -3.08745 D33 -3.09838 0.00002 0.00217 0.00475 0.00693 -3.09145 D34 0.01884 -0.00009 -0.00266 0.00286 0.00019 0.01903 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.043750 0.001800 NO RMS Displacement 0.009395 0.001200 NO Predicted change in Energy=-1.306899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225806 -0.106850 0.106661 2 6 0 0.005389 -0.160377 1.552668 3 6 0 1.053473 0.050986 2.401573 4 6 0 2.350368 0.214945 1.882912 5 6 0 2.626603 0.182456 0.497094 6 6 0 1.603708 -0.026854 -0.385138 7 1 0 1.774318 -0.108880 -1.451632 8 17 0 4.253930 0.356396 -0.044614 9 1 0 3.181108 0.343047 2.568988 10 1 0 0.905307 0.060721 3.473743 11 1 0 -1.001752 -0.335963 1.910829 12 7 0 -0.666493 -1.161018 -0.708711 13 8 0 -1.654843 -1.541218 -0.137965 14 8 0 -0.266737 -1.423231 -1.812845 15 1 0 -0.268875 0.830481 -0.230589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463689 0.000000 3 C 2.444702 1.365209 0.000000 4 C 2.787899 2.397677 1.406353 0.000000 5 C 2.449482 2.846496 2.473674 1.413454 0.000000 6 C 1.465223 2.515461 2.841580 2.400003 1.366916 7 H 2.196855 3.486773 3.923311 3.399394 2.146812 8 Cl 4.057494 4.568201 4.039806 2.712731 1.723918 9 H 3.872889 3.372170 2.154102 1.085006 2.150816 10 H 3.439047 2.132900 1.082403 2.154699 3.440657 11 H 2.194178 1.083256 2.148141 3.397203 3.928405 12 N 1.603839 2.562527 3.755144 4.208471 3.755446 13 O 2.377835 2.742505 4.039721 4.817652 4.658878 14 O 2.379067 3.604931 4.655920 4.815753 4.035526 15 H 1.112221 2.058404 3.047047 3.421433 3.055037 6 7 8 9 10 6 C 0.000000 7 H 1.083165 0.000000 8 Cl 2.699354 2.888712 0.000000 9 H 3.369254 4.283536 2.825250 0.000000 10 H 3.922549 5.004325 4.866162 2.465270 0.000000 11 H 3.486465 4.366266 5.650249 4.288420 2.497385 12 N 2.558289 2.759798 5.191737 5.273476 4.632075 13 O 3.601743 3.941632 6.206711 5.853586 4.707973 14 O 2.736199 2.454364 5.170121 5.848746 5.614607 15 H 2.065303 2.558903 4.551385 4.469631 3.961477 11 12 13 14 15 11 H 0.000000 12 N 2.766786 0.000000 13 O 2.465101 1.202971 0.000000 14 O 3.948183 1.203192 2.178527 0.000000 15 H 2.546246 2.086329 2.748535 2.753681 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960955 0.134264 0.490271 2 6 0 0.924084 1.561277 0.166754 3 6 0 -0.273082 2.159698 -0.102468 4 6 0 -1.443344 1.382527 -0.168186 5 6 0 -1.443361 -0.014554 0.046332 6 6 0 -0.264409 -0.650508 0.318536 7 1 0 -0.207820 -1.725229 0.441084 8 17 0 -2.921700 -0.890666 -0.090908 9 1 0 -2.382639 1.862897 -0.421582 10 1 0 -0.329723 3.222421 -0.299969 11 1 0 1.855553 2.114045 0.182734 12 7 0 2.262437 -0.610088 -0.079279 13 8 0 3.200366 0.107392 -0.308739 14 8 0 2.166123 -1.805442 -0.176867 15 1 0 1.199494 0.085978 1.575537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1951729 0.7187075 0.5536367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.5025939955 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000287 0.000088 0.000103 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766289864 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071984 -0.000448510 -0.000101961 2 6 -0.000127852 0.000010446 0.000032060 3 6 0.000812238 0.000290083 -0.000119479 4 6 -0.000587064 -0.000182825 0.000551400 5 6 -0.000115440 0.000335925 -0.000283553 6 6 -0.000008584 -0.000113691 0.000021743 7 1 0.000076114 0.000090904 -0.000005360 8 17 0.000078745 -0.000068861 0.000039250 9 1 0.000073640 -0.000048030 -0.000053916 10 1 -0.000074537 -0.000026033 0.000006308 11 1 0.000017139 -0.000070014 -0.000061719 12 7 0.000386362 0.000205919 -0.000316192 13 8 -0.000336656 -0.000073725 0.000062577 14 8 -0.000173909 0.000004256 0.000297445 15 1 -0.000092179 0.000094158 -0.000068603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812238 RMS 0.000235804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607236 RMS 0.000121121 Search for a local minimum. Step number 15 out of a maximum of 83 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= -2.07D-05 DEPred=-1.31D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 2.6498D+00 1.8737D-01 Trust test= 1.58D+00 RLast= 6.25D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00137 0.00380 0.01096 0.01495 0.01798 Eigenvalues --- 0.02117 0.02673 0.02750 0.02851 0.03001 Eigenvalues --- 0.04773 0.07011 0.07828 0.13425 0.15877 Eigenvalues --- 0.15964 0.16087 0.16262 0.17919 0.21497 Eigenvalues --- 0.21995 0.22262 0.23472 0.25046 0.26563 Eigenvalues --- 0.28707 0.30897 0.31814 0.32318 0.33171 Eigenvalues --- 0.33257 0.33277 0.34689 0.45279 0.52722 Eigenvalues --- 0.55274 0.57556 0.92085 0.94968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.28825866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20250 0.98985 -1.60172 0.24810 0.16027 RFO-DIIS coefs: -0.02129 0.02230 Iteration 1 RMS(Cart)= 0.00907065 RMS(Int)= 0.00009941 Iteration 2 RMS(Cart)= 0.00010407 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76597 0.00009 0.00169 -0.00119 0.00050 2.76647 R2 2.76887 0.00006 0.00119 -0.00090 0.00029 2.76916 R3 3.03082 -0.00004 -0.00475 0.00157 -0.00319 3.02763 R4 2.10179 0.00014 0.00012 0.00042 0.00054 2.10233 R5 2.57987 0.00026 0.00023 0.00034 0.00058 2.58045 R6 2.04706 -0.00002 -0.00023 0.00023 0.00000 2.04706 R7 2.65762 -0.00061 -0.00038 -0.00088 -0.00126 2.65636 R8 2.04544 0.00002 0.00004 -0.00000 0.00003 2.04548 R9 2.67104 0.00023 0.00084 0.00012 0.00096 2.67200 R10 2.05036 0.00002 0.00007 -0.00002 0.00005 2.05041 R11 2.58310 0.00002 0.00079 -0.00050 0.00030 2.58339 R12 3.25773 0.00005 -0.00024 0.00026 0.00002 3.25775 R13 2.04689 0.00001 0.00009 -0.00004 0.00006 2.04694 R14 2.27329 0.00033 0.00079 -0.00001 0.00077 2.27406 R15 2.27370 -0.00033 0.00012 -0.00028 -0.00016 2.27354 A1 2.06599 -0.00015 -0.00102 0.00068 -0.00032 2.06567 A2 1.97624 -0.00004 -0.00163 0.00017 -0.00147 1.97477 A3 1.83734 0.00005 -0.00161 -0.00014 -0.00172 1.83563 A4 1.96974 0.00025 0.00383 0.00046 0.00431 1.97405 A5 1.84468 -0.00002 -0.00166 -0.00018 -0.00185 1.84284 A6 1.72371 -0.00011 0.00198 -0.00154 0.00043 1.72414 A7 2.08637 0.00008 0.00068 -0.00029 0.00038 2.08675 A8 2.06301 -0.00010 -0.00085 -0.00011 -0.00096 2.06205 A9 2.13326 0.00002 0.00011 0.00048 0.00059 2.13385 A10 2.09057 0.00003 -0.00029 0.00015 -0.00014 2.09043 A11 2.10858 -0.00010 0.00045 -0.00086 -0.00041 2.10818 A12 2.08346 0.00006 -0.00021 0.00068 0.00047 2.08392 A13 2.14020 -0.00001 0.00038 -0.00036 0.00002 2.14022 A14 2.07902 0.00009 -0.00012 0.00073 0.00060 2.07962 A15 2.06354 -0.00008 -0.00026 -0.00036 -0.00062 2.06291 A16 2.08297 0.00008 -0.00005 0.00031 0.00026 2.08323 A17 2.08317 -0.00013 -0.00051 -0.00028 -0.00078 2.08239 A18 2.11652 0.00005 0.00050 -0.00010 0.00041 2.11692 A19 2.08915 -0.00003 -0.00011 -0.00031 -0.00043 2.08873 A20 2.06516 0.00010 -0.00005 0.00075 0.00070 2.06586 A21 2.12847 -0.00007 -0.00002 -0.00035 -0.00038 2.12809 A22 2.00824 0.00004 -0.00025 -0.00076 -0.00100 2.00723 A23 2.00968 0.00008 0.00174 -0.00027 0.00147 2.01115 A24 2.26462 -0.00012 -0.00144 0.00097 -0.00046 2.26415 D1 0.15780 -0.00005 0.00152 -0.00102 0.00050 0.15831 D2 -3.01876 -0.00004 -0.00039 0.00148 0.00109 -3.01767 D3 2.52129 0.00014 0.00468 0.00072 0.00537 2.52665 D4 -0.65528 0.00015 0.00277 0.00321 0.00595 -0.64932 D5 -1.89789 0.00002 0.00541 -0.00109 0.00435 -1.89355 D6 1.20873 0.00003 0.00350 0.00141 0.00493 1.21366 D7 -0.15797 0.00003 -0.00394 0.00169 -0.00225 -0.16022 D8 3.01361 0.00006 0.00280 -0.00133 0.00147 3.01508 D9 -2.52417 -0.00004 -0.00475 0.00008 -0.00469 -2.52886 D10 0.64741 -0.00001 0.00199 -0.00294 -0.00098 0.64643 D11 1.89385 -0.00001 -0.00782 0.00178 -0.00603 1.88782 D12 -1.21776 0.00002 -0.00108 -0.00124 -0.00232 -1.22007 D13 0.38621 0.00006 0.02323 0.00043 0.02365 0.40986 D14 -2.79033 0.00000 0.02485 -0.00119 0.02364 -2.76668 D15 2.79326 0.00007 0.02414 0.00218 0.02631 2.81957 D16 -0.38328 0.00001 0.02576 0.00056 0.02631 -0.35697 D17 -1.54876 0.00007 0.02448 0.00134 0.02586 -1.52290 D18 1.55789 0.00002 0.02610 -0.00028 0.02585 1.58374 D19 -0.08543 0.00000 0.00062 -0.00078 -0.00016 -0.08559 D20 3.09282 0.00004 0.00196 0.00024 0.00220 3.09502 D21 3.09259 -0.00001 0.00263 -0.00336 -0.00073 3.09185 D22 -0.01234 0.00002 0.00397 -0.00234 0.00162 -0.01072 D23 0.00987 0.00006 -0.00055 0.00211 0.00156 0.01142 D24 -3.09967 0.00005 -0.00037 0.00171 0.00134 -3.09833 D25 3.11533 0.00002 -0.00186 0.00107 -0.00079 3.11454 D26 0.00579 0.00001 -0.00168 0.00068 -0.00100 0.00479 D27 -0.00973 -0.00009 -0.00196 -0.00143 -0.00339 -0.01312 D28 -3.11689 0.00002 -0.00069 0.00085 0.00016 -3.11674 D29 3.10008 -0.00008 -0.00214 -0.00102 -0.00316 3.09692 D30 -0.00708 0.00004 -0.00087 0.00126 0.00039 -0.00670 D31 0.08525 0.00005 0.00419 -0.00054 0.00365 0.08890 D32 -3.08745 0.00003 -0.00277 0.00261 -0.00018 -3.08763 D33 -3.09145 -0.00007 0.00287 -0.00286 0.00001 -3.09144 D34 0.01903 -0.00010 -0.00409 0.00029 -0.00382 0.01521 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.045697 0.001800 NO RMS Displacement 0.009074 0.001200 NO Predicted change in Energy=-5.994631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226721 -0.109681 0.105716 2 6 0 0.006883 -0.164292 1.552038 3 6 0 1.054680 0.049151 2.401269 4 6 0 2.350554 0.216070 1.882805 5 6 0 2.626609 0.186470 0.496368 6 6 0 1.604599 -0.026942 -0.386149 7 1 0 1.775936 -0.106683 -1.452730 8 17 0 4.253968 0.363912 -0.044135 9 1 0 3.181667 0.344573 2.568394 10 1 0 0.906381 0.055949 3.473460 11 1 0 -0.999968 -0.342953 1.909491 12 7 0 -0.669161 -1.159859 -0.707560 13 8 0 -1.671070 -1.517036 -0.144775 14 8 0 -0.259558 -1.443621 -1.802625 15 1 0 -0.266931 0.829581 -0.228596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463953 0.000000 3 C 2.445467 1.365514 0.000000 4 C 2.788338 2.397264 1.405687 0.000000 5 C 2.449445 2.846127 2.473553 1.413963 0.000000 6 C 1.465376 2.515578 2.842164 2.400762 1.367072 7 H 2.197460 3.487334 3.924003 3.400023 2.146758 8 Cl 4.057766 4.567767 4.039123 2.712552 1.723927 9 H 3.873350 3.372117 2.153898 1.085032 2.150902 10 H 3.439633 2.132947 1.082420 2.154404 3.440828 11 H 2.193807 1.083256 2.148760 3.396943 3.928011 12 N 1.602153 2.560073 3.754750 4.209733 3.758210 13 O 2.375922 2.743104 4.045367 4.825785 4.667231 14 O 2.378577 3.600200 4.650625 4.811410 4.033922 15 H 1.112506 2.057527 3.044982 3.418426 3.051514 6 7 8 9 10 6 C 0.000000 7 H 1.083195 0.000000 8 Cl 2.699795 2.888986 0.000000 9 H 3.369643 4.283591 2.824095 0.000000 10 H 3.923132 5.004990 4.865661 2.465639 0.000000 11 H 3.486201 4.366464 5.649793 4.288697 2.497857 12 N 2.560623 2.764590 5.196076 5.274852 4.630491 13 O 3.606750 3.947365 6.217247 5.863099 4.712660 14 O 2.736506 2.460298 5.170240 5.843413 5.607602 15 H 2.064238 2.558984 4.548560 4.466678 3.959847 11 12 13 14 15 11 H 0.000000 12 N 2.761472 0.000000 13 O 2.459443 1.203380 0.000000 14 O 3.942016 1.203106 2.178583 0.000000 15 H 2.546291 2.085442 2.735918 2.764972 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960957 0.132142 0.486029 2 6 0 0.924609 1.558742 0.159456 3 6 0 -0.272604 2.158131 -0.108949 4 6 0 -1.443203 1.382375 -0.171055 5 6 0 -1.444561 -0.014495 0.048129 6 6 0 -0.265533 -0.651849 0.317496 7 1 0 -0.210862 -1.726312 0.443397 8 17 0 -2.924592 -0.888330 -0.085468 9 1 0 -2.382569 1.862391 -0.424964 10 1 0 -0.327656 3.220188 -0.310539 11 1 0 1.857131 2.109816 0.172233 12 7 0 2.264020 -0.610031 -0.077976 13 8 0 3.209479 0.106192 -0.281097 14 8 0 2.162875 -1.802759 -0.198937 15 1 0 1.197056 0.088006 1.572298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2020972 0.7174536 0.5530597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.4630542687 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000094 0.000060 0.000264 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766297731 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122491 -0.000148371 0.000204318 2 6 -0.000082073 0.000034944 -0.000036754 3 6 0.000434070 0.000095395 -0.000097638 4 6 -0.000273772 -0.000052577 0.000173612 5 6 -0.000231874 -0.000039473 -0.000145934 6 6 0.000085603 0.000088988 0.000053837 7 1 0.000059812 -0.000008537 0.000023552 8 17 0.000018599 0.000004036 -0.000011344 9 1 0.000031552 -0.000024859 -0.000035766 10 1 -0.000070757 0.000035231 -0.000001104 11 1 0.000015909 -0.000060488 -0.000021841 12 7 0.000105412 0.000015746 -0.000102509 13 8 -0.000075809 -0.000011041 -0.000061882 14 8 -0.000078852 0.000010906 0.000100629 15 1 -0.000060311 0.000060103 -0.000041177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434070 RMS 0.000112837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294788 RMS 0.000059265 Search for a local minimum. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.87D-06 DEPred=-5.99D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 2.6498D+00 1.9286D-01 Trust test= 1.31D+00 RLast= 6.43D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00120 0.00307 0.01137 0.01514 0.01884 Eigenvalues --- 0.02296 0.02586 0.02692 0.02867 0.03044 Eigenvalues --- 0.04439 0.07016 0.07743 0.13287 0.15557 Eigenvalues --- 0.15891 0.16007 0.16094 0.18775 0.21642 Eigenvalues --- 0.22014 0.22259 0.23416 0.25135 0.26655 Eigenvalues --- 0.28915 0.30977 0.31676 0.32316 0.33173 Eigenvalues --- 0.33253 0.33293 0.34704 0.45898 0.53334 Eigenvalues --- 0.53985 0.56693 0.92294 0.93889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.41484529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51565 -0.28989 -0.80415 0.57515 0.14875 RFO-DIIS coefs: -0.10944 -0.04933 0.01325 Iteration 1 RMS(Cart)= 0.00410546 RMS(Int)= 0.00002204 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76647 -0.00005 -0.00003 -0.00025 -0.00027 2.76620 R2 2.76916 -0.00002 -0.00029 0.00026 -0.00002 2.76914 R3 3.02763 0.00005 -0.00157 0.00059 -0.00098 3.02665 R4 2.10233 0.00009 0.00048 0.00010 0.00058 2.10291 R5 2.58045 0.00009 0.00030 0.00010 0.00040 2.58085 R6 2.04706 -0.00001 0.00003 -0.00003 0.00000 2.04706 R7 2.65636 -0.00029 -0.00078 -0.00017 -0.00095 2.65541 R8 2.04548 0.00001 0.00001 0.00003 0.00004 2.04552 R9 2.67200 0.00002 0.00037 -0.00006 0.00031 2.67231 R10 2.05041 -0.00000 0.00002 -0.00003 -0.00000 2.05041 R11 2.58339 -0.00023 -0.00022 -0.00032 -0.00053 2.58286 R12 3.25775 0.00002 0.00009 0.00004 0.00014 3.25789 R13 2.04694 -0.00001 0.00007 -0.00013 -0.00005 2.04689 R14 2.27406 0.00004 0.00046 -0.00024 0.00022 2.27428 R15 2.27354 -0.00012 -0.00010 -0.00004 -0.00015 2.27339 A1 2.06567 -0.00002 0.00006 0.00010 0.00015 2.06582 A2 1.97477 0.00008 0.00055 -0.00007 0.00047 1.97524 A3 1.83563 -0.00000 -0.00100 -0.00012 -0.00116 1.83447 A4 1.97405 -0.00003 0.00158 -0.00014 0.00141 1.97545 A5 1.84284 0.00001 -0.00138 0.00041 -0.00096 1.84188 A6 1.72414 -0.00005 -0.00037 -0.00018 -0.00053 1.72361 A7 2.08675 -0.00002 -0.00004 -0.00015 -0.00018 2.08657 A8 2.06205 -0.00001 -0.00037 0.00010 -0.00027 2.06178 A9 2.13385 0.00003 0.00044 0.00003 0.00046 2.13430 A10 2.09043 0.00001 -0.00001 0.00001 0.00000 2.09043 A11 2.10818 -0.00007 -0.00048 -0.00017 -0.00065 2.10753 A12 2.08392 0.00006 0.00044 0.00018 0.00062 2.08454 A13 2.14022 -0.00001 -0.00012 0.00003 -0.00010 2.14013 A14 2.07962 0.00005 0.00053 -0.00001 0.00053 2.08015 A15 2.06291 -0.00004 -0.00040 -0.00003 -0.00043 2.06248 A16 2.08323 0.00007 0.00026 0.00008 0.00034 2.08357 A17 2.08239 -0.00003 -0.00031 0.00002 -0.00030 2.08210 A18 2.11692 -0.00004 0.00006 -0.00010 -0.00004 2.11688 A19 2.08873 -0.00002 -0.00026 -0.00012 -0.00037 2.08835 A20 2.06586 0.00007 0.00045 0.00028 0.00072 2.06658 A21 2.12809 -0.00006 -0.00021 -0.00014 -0.00036 2.12773 A22 2.00723 0.00008 -0.00009 -0.00003 -0.00012 2.00712 A23 2.01115 0.00001 0.00004 0.00053 0.00057 2.01171 A24 2.26415 -0.00009 0.00006 -0.00052 -0.00046 2.26369 D1 0.15831 -0.00000 0.00077 0.00073 0.00150 0.15981 D2 -3.01767 0.00001 0.00147 -0.00005 0.00141 -3.01625 D3 2.52665 0.00002 0.00398 0.00053 0.00454 2.53119 D4 -0.64932 0.00003 0.00467 -0.00024 0.00445 -0.64487 D5 -1.89355 0.00000 0.00329 0.00023 0.00350 -1.89004 D6 1.21366 0.00001 0.00398 -0.00054 0.00341 1.21708 D7 -0.16022 0.00003 -0.00055 -0.00008 -0.00063 -0.16085 D8 3.01508 0.00002 0.00014 -0.00059 -0.00045 3.01463 D9 -2.52886 -0.00005 -0.00338 0.00009 -0.00328 -2.53214 D10 0.64643 -0.00006 -0.00269 -0.00043 -0.00309 0.64334 D11 1.88782 0.00002 -0.00287 0.00013 -0.00274 1.88508 D12 -1.22007 0.00001 -0.00218 -0.00038 -0.00256 -1.22263 D13 0.40986 0.00003 0.01001 0.00025 0.01026 0.42012 D14 -2.76668 -0.00002 0.01001 -0.00023 0.00979 -2.75689 D15 2.81957 0.00006 0.01240 0.00017 0.01259 2.83216 D16 -0.35697 0.00001 0.01240 -0.00030 0.01212 -0.34485 D17 -1.52290 0.00003 0.01122 0.00050 0.01170 -1.51121 D18 1.58374 -0.00002 0.01122 0.00003 0.01122 1.59497 D19 -0.08559 -0.00003 -0.00101 -0.00076 -0.00176 -0.08735 D20 3.09502 -0.00002 0.00043 -0.00133 -0.00091 3.09411 D21 3.09185 -0.00003 -0.00171 0.00005 -0.00165 3.09020 D22 -0.01072 -0.00003 -0.00027 -0.00053 -0.00080 -0.01152 D23 0.01142 0.00003 0.00109 0.00015 0.00123 0.01266 D24 -3.09833 0.00003 0.00083 0.00059 0.00143 -3.09690 D25 3.11454 0.00002 -0.00034 0.00072 0.00037 3.11491 D26 0.00479 0.00002 -0.00060 0.00116 0.00056 0.00535 D27 -0.01312 -0.00001 -0.00088 0.00051 -0.00037 -0.01349 D28 -3.11674 -0.00001 -0.00103 0.00047 -0.00055 -3.11728 D29 3.09692 -0.00000 -0.00061 0.00007 -0.00054 3.09638 D30 -0.00670 -0.00001 -0.00076 0.00004 -0.00072 -0.00742 D31 0.08890 -0.00002 0.00060 -0.00053 0.00007 0.08898 D32 -3.08763 -0.00001 -0.00012 0.00001 -0.00010 -3.08773 D33 -3.09144 -0.00001 0.00075 -0.00050 0.00025 -3.09118 D34 0.01521 -0.00000 0.00003 0.00004 0.00008 0.01529 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.020658 0.001800 NO RMS Displacement 0.004106 0.001200 NO Predicted change in Energy=-1.097093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227251 -0.111702 0.106164 2 6 0 0.007799 -0.166916 1.552376 3 6 0 1.055524 0.049096 2.401385 4 6 0 2.350678 0.216993 1.882806 5 6 0 2.626369 0.187333 0.496132 6 6 0 1.604859 -0.027522 -0.386178 7 1 0 1.776688 -0.107150 -1.452661 8 17 0 4.253528 0.366950 -0.044483 9 1 0 3.182201 0.346225 2.567756 10 1 0 0.906732 0.056226 3.473529 11 1 0 -0.998672 -0.347971 1.909700 12 7 0 -0.670461 -1.158862 -0.707961 13 8 0 -1.678739 -1.506105 -0.150107 14 8 0 -0.256431 -1.450720 -1.799142 15 1 0 -0.266017 0.828764 -0.226341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463809 0.000000 3 C 2.445389 1.365725 0.000000 4 C 2.788089 2.397010 1.405183 0.000000 5 C 2.448931 2.845708 2.473187 1.414125 0.000000 6 C 1.465364 2.515557 2.842208 2.400900 1.366790 7 H 2.197888 3.487519 3.924049 3.399981 2.146269 8 Cl 4.057427 4.567405 4.038630 2.712521 1.724000 9 H 3.873094 3.372112 2.153769 1.085029 2.150772 10 H 3.439337 2.132769 1.082443 2.154351 3.440819 11 H 2.193502 1.083257 2.149218 3.396772 3.927550 12 N 1.601634 2.559906 3.755825 4.210977 3.759144 13 O 2.375464 2.745229 4.050303 4.830942 4.671114 14 O 2.378468 3.598700 4.649204 4.809888 4.032622 15 H 1.112811 2.056742 3.042909 3.416118 3.049475 6 7 8 9 10 6 C 0.000000 7 H 1.083167 0.000000 8 Cl 2.699595 2.888334 0.000000 9 H 3.369484 4.283079 2.823467 0.000000 10 H 3.923230 5.005084 4.865594 2.466229 0.000000 11 H 3.485990 4.366474 5.649386 4.288898 2.497899 12 N 2.561358 2.765721 5.197497 5.276231 4.631289 13 O 3.608871 3.948885 6.221839 5.869126 4.717655 14 O 2.736122 2.461463 5.169380 5.841490 5.605791 15 H 2.063723 2.559773 4.546717 4.464307 3.957423 11 12 13 14 15 11 H 0.000000 12 N 2.759967 0.000000 13 O 2.458977 1.203496 0.000000 14 O 3.939859 1.203028 2.178381 0.000000 15 H 2.546402 2.084751 2.730056 2.769447 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960801 0.132369 0.482907 2 6 0 0.924190 1.558516 0.155034 3 6 0 -0.273746 2.157938 -0.111140 4 6 0 -1.443896 1.382298 -0.171728 5 6 0 -1.444752 -0.014620 0.048196 6 6 0 -0.265740 -0.651934 0.316298 7 1 0 -0.211504 -1.726338 0.442649 8 17 0 -2.925180 -0.888310 -0.082843 9 1 0 -2.383792 1.861547 -0.425112 10 1 0 -0.328506 3.220026 -0.312769 11 1 0 1.857069 2.109040 0.165218 12 7 0 2.264848 -0.609843 -0.077285 13 8 0 3.214073 0.104828 -0.268651 14 8 0 2.161406 -1.801340 -0.207331 15 1 0 1.195882 0.090590 1.569801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045102 0.7170069 0.5527832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.4545315991 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000042 0.000024 0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.766299119 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054215 0.000005573 0.000040641 2 6 -0.000059171 0.000025757 -0.000047858 3 6 0.000075606 -0.000014321 0.000011755 4 6 -0.000022912 -0.000004966 0.000008815 5 6 -0.000021753 -0.000004378 0.000013346 6 6 -0.000022654 0.000010175 -0.000025665 7 1 0.000001053 0.000000618 0.000003169 8 17 0.000001713 -0.000004941 -0.000008052 9 1 0.000001248 -0.000000268 -0.000001896 10 1 -0.000014806 0.000018070 -0.000003691 11 1 0.000000152 -0.000020112 0.000005121 12 7 -0.000045250 -0.000042547 -0.000001959 13 8 0.000020112 0.000029831 0.000037112 14 8 0.000038088 0.000002708 -0.000040909 15 1 -0.000005641 -0.000001199 0.000010071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075606 RMS 0.000026080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058641 RMS 0.000015111 Search for a local minimum. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.39D-06 DEPred=-1.10D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 2.6498D+00 8.9821D-02 Trust test= 1.27D+00 RLast= 2.99D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 -1 0 0 1 0 Eigenvalues --- 0.00111 0.00382 0.01074 0.01491 0.01855 Eigenvalues --- 0.02249 0.02487 0.02711 0.02830 0.03020 Eigenvalues --- 0.04186 0.07025 0.07617 0.13134 0.15382 Eigenvalues --- 0.15885 0.15992 0.16106 0.18492 0.21772 Eigenvalues --- 0.22000 0.22276 0.23254 0.25205 0.27131 Eigenvalues --- 0.29380 0.30889 0.31972 0.32207 0.33162 Eigenvalues --- 0.33253 0.33366 0.34707 0.45785 0.50928 Eigenvalues --- 0.53808 0.56183 0.92309 0.94687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.07181093D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97202 0.13243 -0.15483 -0.02605 0.09073 RFO-DIIS coefs: 0.00685 -0.01753 -0.00576 0.00214 Iteration 1 RMS(Cart)= 0.00037037 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76620 -0.00003 -0.00011 -0.00000 -0.00011 2.76609 R2 2.76914 -0.00003 -0.00011 -0.00002 -0.00013 2.76900 R3 3.02665 0.00000 0.00049 -0.00012 0.00038 3.02703 R4 2.10291 -0.00000 -0.00001 -0.00001 -0.00002 2.10289 R5 2.58085 0.00003 0.00002 0.00006 0.00008 2.58093 R6 2.04706 0.00001 0.00002 -0.00001 0.00001 2.04707 R7 2.65541 -0.00003 -0.00007 -0.00001 -0.00009 2.65532 R8 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R9 2.67231 0.00000 -0.00001 0.00003 0.00002 2.67233 R10 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R11 2.58286 -0.00001 -0.00004 0.00002 -0.00002 2.58284 R12 3.25789 0.00000 0.00003 0.00000 0.00003 3.25792 R13 2.04689 -0.00000 0.00001 -0.00002 -0.00001 2.04688 R14 2.27428 -0.00001 -0.00003 -0.00001 -0.00004 2.27423 R15 2.27339 0.00005 -0.00005 0.00006 0.00000 2.27340 A1 2.06582 0.00003 0.00008 0.00005 0.00014 2.06596 A2 1.97524 -0.00001 0.00002 -0.00019 -0.00017 1.97507 A3 1.83447 -0.00001 0.00019 -0.00013 0.00006 1.83453 A4 1.97545 -0.00001 -0.00014 0.00004 -0.00010 1.97535 A5 1.84188 0.00000 0.00012 0.00011 0.00023 1.84211 A6 1.72361 0.00001 -0.00029 0.00014 -0.00015 1.72346 A7 2.08657 -0.00001 -0.00002 -0.00002 -0.00003 2.08653 A8 2.06178 0.00001 0.00002 0.00003 0.00005 2.06183 A9 2.13430 0.00000 0.00002 -0.00001 0.00000 2.13430 A10 2.09043 -0.00000 0.00001 -0.00003 -0.00002 2.09042 A11 2.10753 -0.00001 -0.00008 -0.00001 -0.00009 2.10743 A12 2.08454 0.00002 0.00006 0.00005 0.00011 2.08466 A13 2.14013 -0.00000 -0.00003 0.00001 -0.00002 2.14011 A14 2.08015 0.00000 0.00007 -0.00003 0.00004 2.08019 A15 2.06248 0.00000 -0.00003 0.00002 -0.00002 2.06246 A16 2.08357 0.00001 0.00003 0.00003 0.00006 2.08363 A17 2.08210 0.00001 -0.00002 0.00001 -0.00000 2.08210 A18 2.11688 -0.00002 -0.00002 -0.00004 -0.00006 2.11683 A19 2.08835 -0.00002 -0.00001 -0.00005 -0.00006 2.08829 A20 2.06658 0.00001 0.00008 0.00001 0.00009 2.06667 A21 2.12773 0.00001 -0.00006 0.00004 -0.00002 2.12771 A22 2.00712 -0.00006 -0.00002 -0.00022 -0.00024 2.00688 A23 2.01171 -0.00000 -0.00014 0.00012 -0.00002 2.01170 A24 2.26369 0.00006 0.00016 0.00010 0.00025 2.26394 D1 0.15981 0.00000 -0.00037 0.00007 -0.00030 0.15951 D2 -3.01625 0.00001 -0.00003 0.00022 0.00019 -3.01607 D3 2.53119 -0.00001 -0.00049 -0.00003 -0.00051 2.53068 D4 -0.64487 0.00000 -0.00015 0.00012 -0.00003 -0.64490 D5 -1.89004 -0.00001 -0.00071 -0.00001 -0.00072 -1.89076 D6 1.21708 0.00000 -0.00037 0.00014 -0.00023 1.21685 D7 -0.16085 0.00000 0.00063 -0.00005 0.00059 -0.16026 D8 3.01463 -0.00000 0.00019 0.00009 0.00028 3.01491 D9 -2.53214 0.00001 0.00068 0.00015 0.00083 -2.53131 D10 0.64334 0.00000 0.00023 0.00029 0.00052 0.64386 D11 1.88508 0.00000 0.00102 -0.00010 0.00092 1.88599 D12 -1.22263 -0.00000 0.00057 0.00004 0.00061 -1.22202 D13 0.42012 -0.00001 0.00043 -0.00002 0.00041 0.42053 D14 -2.75689 -0.00001 0.00043 -0.00004 0.00038 -2.75651 D15 2.83216 0.00000 0.00041 -0.00010 0.00031 2.83248 D16 -0.34485 0.00000 0.00041 -0.00013 0.00029 -0.34456 D17 -1.51121 0.00000 0.00036 0.00011 0.00047 -1.51074 D18 1.59497 0.00000 0.00036 0.00009 0.00045 1.59541 D19 -0.08735 -0.00000 -0.00005 -0.00002 -0.00007 -0.08742 D20 3.09411 -0.00001 0.00007 -0.00024 -0.00018 3.09393 D21 3.09020 -0.00001 -0.00040 -0.00017 -0.00058 3.08963 D22 -0.01152 -0.00001 -0.00029 -0.00040 -0.00069 -0.01221 D23 0.01266 0.00000 0.00024 -0.00005 0.00019 0.01284 D24 -3.09690 0.00000 0.00022 -0.00004 0.00019 -3.09671 D25 3.11491 0.00001 0.00013 0.00017 0.00029 3.11520 D26 0.00535 0.00001 0.00011 0.00019 0.00029 0.00564 D27 -0.01349 0.00000 0.00002 0.00007 0.00010 -0.01339 D28 -3.11728 0.00000 0.00005 -0.00001 0.00004 -3.11725 D29 3.09638 0.00000 0.00004 0.00006 0.00010 3.09648 D30 -0.00742 0.00000 0.00007 -0.00003 0.00004 -0.00738 D31 0.08898 -0.00001 -0.00047 -0.00003 -0.00049 0.08849 D32 -3.08773 0.00000 -0.00000 -0.00017 -0.00017 -3.08790 D33 -3.09118 -0.00001 -0.00049 0.00006 -0.00043 -3.09161 D34 0.01529 -0.00000 -0.00002 -0.00008 -0.00011 0.01519 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.064081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4638 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4654 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6016 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1128 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4052 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4141 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3668 -DE/DX = 0.0 ! ! R12 R(5,8) 1.724 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2035 -DE/DX = 0.0 ! ! R15 R(12,14) 1.203 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3629 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.173 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.1075 -DE/DX = 0.0 ! ! A4 A(6,1,12) 113.1852 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.532 -DE/DX = 0.0 ! ! A6 A(12,1,15) 98.7556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5514 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.1312 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.2866 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.773 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7523 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6202 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1839 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1715 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3797 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.2955 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2884 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6539 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4065 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.91 -DE/DX = 0.0 ! ! A22 A(1,12,13) 114.9992 -DE/DX = -0.0001 ! ! A23 A(1,12,14) 115.2626 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.6999 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 9.1564 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.8187 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 145.0265 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -36.9486 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -108.2914 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 69.7334 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.216 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.7256 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -145.081 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 36.8606 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 108.0069 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -70.0515 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 24.0712 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -157.9584 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 162.271 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -19.7585 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -86.5857 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 91.3848 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.0049 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.2795 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.0555 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.6601 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.7252 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.4394 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 178.4711 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.3065 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.7728 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.6072 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.4095 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.425 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.0981 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -176.9138 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.1119 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.8762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227251 -0.111702 0.106164 2 6 0 0.007799 -0.166916 1.552376 3 6 0 1.055524 0.049096 2.401385 4 6 0 2.350678 0.216993 1.882806 5 6 0 2.626369 0.187333 0.496132 6 6 0 1.604859 -0.027522 -0.386178 7 1 0 1.776688 -0.107150 -1.452661 8 17 0 4.253528 0.366950 -0.044483 9 1 0 3.182201 0.346225 2.567756 10 1 0 0.906732 0.056226 3.473529 11 1 0 -0.998672 -0.347971 1.909700 12 7 0 -0.670461 -1.158862 -0.707961 13 8 0 -1.678739 -1.506105 -0.150107 14 8 0 -0.256431 -1.450720 -1.799142 15 1 0 -0.266017 0.828764 -0.226341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463809 0.000000 3 C 2.445389 1.365725 0.000000 4 C 2.788089 2.397010 1.405183 0.000000 5 C 2.448931 2.845708 2.473187 1.414125 0.000000 6 C 1.465364 2.515557 2.842208 2.400900 1.366790 7 H 2.197888 3.487519 3.924049 3.399981 2.146269 8 Cl 4.057427 4.567405 4.038630 2.712521 1.724000 9 H 3.873094 3.372112 2.153769 1.085029 2.150772 10 H 3.439337 2.132769 1.082443 2.154351 3.440819 11 H 2.193502 1.083257 2.149218 3.396772 3.927550 12 N 1.601634 2.559906 3.755825 4.210977 3.759144 13 O 2.375464 2.745229 4.050303 4.830942 4.671114 14 O 2.378468 3.598700 4.649204 4.809888 4.032622 15 H 1.112811 2.056742 3.042909 3.416118 3.049475 6 7 8 9 10 6 C 0.000000 7 H 1.083167 0.000000 8 Cl 2.699595 2.888334 0.000000 9 H 3.369484 4.283079 2.823467 0.000000 10 H 3.923230 5.005084 4.865594 2.466229 0.000000 11 H 3.485990 4.366474 5.649386 4.288898 2.497899 12 N 2.561358 2.765721 5.197497 5.276231 4.631289 13 O 3.608871 3.948885 6.221839 5.869126 4.717655 14 O 2.736122 2.461463 5.169380 5.841490 5.605791 15 H 2.063723 2.559773 4.546717 4.464307 3.957423 11 12 13 14 15 11 H 0.000000 12 N 2.759967 0.000000 13 O 2.458977 1.203496 0.000000 14 O 3.939859 1.203028 2.178381 0.000000 15 H 2.546402 2.084751 2.730056 2.769447 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960801 0.132369 0.482907 2 6 0 0.924190 1.558516 0.155034 3 6 0 -0.273746 2.157938 -0.111140 4 6 0 -1.443896 1.382298 -0.171728 5 6 0 -1.444752 -0.014620 0.048196 6 6 0 -0.265740 -0.651934 0.316298 7 1 0 -0.211504 -1.726338 0.442649 8 17 0 -2.925180 -0.888310 -0.082843 9 1 0 -2.383792 1.861547 -0.425112 10 1 0 -0.328506 3.220026 -0.312769 11 1 0 1.857069 2.109040 0.165218 12 7 0 2.264848 -0.609843 -0.077285 13 8 0 3.214073 0.104828 -0.268651 14 8 0 2.161406 -1.801340 -0.207331 15 1 0 1.195882 0.090590 1.569801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045102 0.7170069 0.5527832 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.73876 -19.36003 -19.35974 -14.75272 -10.46114 Alpha occ. eigenvalues -- -10.45977 -10.44740 -10.43791 -10.43574 -10.41052 Alpha occ. eigenvalues -- -9.65265 -7.41795 -7.40734 -7.40660 -1.43940 Alpha occ. eigenvalues -- -1.27517 -1.12159 -1.06131 -1.01266 -0.96682 Alpha occ. eigenvalues -- -0.90216 -0.83712 -0.81347 -0.76118 -0.75147 Alpha occ. eigenvalues -- -0.72765 -0.71774 -0.69851 -0.68723 -0.65951 Alpha occ. eigenvalues -- -0.64803 -0.60939 -0.59002 -0.58467 -0.53255 Alpha occ. eigenvalues -- -0.51355 -0.50428 -0.49859 -0.49439 -0.46535 Alpha virt. eigenvalues -- -0.35039 -0.25493 -0.23952 -0.17195 -0.16198 Alpha virt. eigenvalues -- -0.14363 -0.12424 -0.11520 -0.10831 -0.09903 Alpha virt. eigenvalues -- -0.09032 -0.08213 -0.07713 -0.06090 -0.05393 Alpha virt. eigenvalues -- -0.04628 -0.03711 -0.03283 -0.02331 -0.01382 Alpha virt. eigenvalues -- -0.01117 -0.00679 -0.00314 0.00288 0.00412 Alpha virt. eigenvalues -- 0.01680 0.02308 0.02729 0.03307 0.03495 Alpha virt. eigenvalues -- 0.03642 0.04884 0.05178 0.05391 0.05648 Alpha virt. eigenvalues -- 0.06628 0.07387 0.08214 0.08743 0.09693 Alpha virt. eigenvalues -- 0.10542 0.10826 0.11926 0.12175 0.12365 Alpha virt. eigenvalues -- 0.13830 0.14009 0.15148 0.16206 0.17323 Alpha virt. eigenvalues -- 0.17506 0.19767 0.21553 0.21907 0.23156 Alpha virt. eigenvalues -- 0.23844 0.24298 0.26140 0.26814 0.28226 Alpha virt. eigenvalues -- 0.28657 0.29076 0.29584 0.30555 0.30927 Alpha virt. eigenvalues -- 0.31844 0.32281 0.33620 0.34308 0.34865 Alpha virt. eigenvalues -- 0.34921 0.36143 0.37552 0.38240 0.40738 Alpha virt. eigenvalues -- 0.41398 0.41938 0.43838 0.44571 0.44953 Alpha virt. eigenvalues -- 0.47425 0.47772 0.48497 0.49422 0.51412 Alpha virt. eigenvalues -- 0.52667 0.53893 0.56408 0.57773 0.58628 Alpha virt. eigenvalues -- 0.60223 0.60911 0.61192 0.63137 0.64129 Alpha virt. eigenvalues -- 0.66170 0.67112 0.69293 0.69885 0.72549 Alpha virt. eigenvalues -- 0.74481 0.75170 0.77153 0.81311 0.85057 Alpha virt. eigenvalues -- 0.87115 0.88117 0.88945 0.91199 0.93082 Alpha virt. eigenvalues -- 0.93234 0.94953 0.96766 0.97230 0.98691 Alpha virt. eigenvalues -- 1.00421 1.00842 1.02346 1.03542 1.06215 Alpha virt. eigenvalues -- 1.07104 1.08030 1.10140 1.10404 1.11343 Alpha virt. eigenvalues -- 1.11928 1.12776 1.15161 1.18759 1.22401 Alpha virt. eigenvalues -- 1.26285 1.28880 1.30356 1.33091 1.34787 Alpha virt. eigenvalues -- 1.36733 1.40268 1.42768 1.44922 1.45466 Alpha virt. eigenvalues -- 1.48901 1.50839 1.53118 1.53768 1.56591 Alpha virt. eigenvalues -- 1.61276 1.62373 1.64952 1.68298 1.71447 Alpha virt. eigenvalues -- 1.74646 1.83602 1.85734 1.89212 1.95387 Alpha virt. eigenvalues -- 1.97516 2.05782 2.09725 2.11701 2.12911 Alpha virt. eigenvalues -- 2.15553 2.19017 2.19638 2.21830 2.28252 Alpha virt. eigenvalues -- 2.30308 2.31014 2.31825 2.35016 2.37258 Alpha virt. eigenvalues -- 2.39494 2.40731 2.41587 2.46012 2.48974 Alpha virt. eigenvalues -- 2.50689 2.54106 2.56362 2.56721 2.59656 Alpha virt. eigenvalues -- 2.61339 2.62151 2.62259 2.69040 2.71617 Alpha virt. eigenvalues -- 2.76725 2.81376 2.83489 2.92426 2.93368 Alpha virt. eigenvalues -- 2.94865 2.97523 2.99875 3.03321 3.05930 Alpha virt. eigenvalues -- 3.07849 3.11299 3.12363 3.14211 3.19643 Alpha virt. eigenvalues -- 3.22788 3.23993 3.26326 3.28770 3.32916 Alpha virt. eigenvalues -- 3.33960 3.34471 3.36139 3.39028 3.39975 Alpha virt. eigenvalues -- 3.42781 3.44510 3.49846 3.51058 3.52928 Alpha virt. eigenvalues -- 3.54543 3.57496 3.58725 3.59898 3.64685 Alpha virt. eigenvalues -- 3.68408 3.70847 3.77236 3.82403 3.88266 Alpha virt. eigenvalues -- 4.05172 4.18502 4.23528 4.28218 4.36312 Alpha virt. eigenvalues -- 4.44336 4.55265 4.63933 4.64585 4.75969 Alpha virt. eigenvalues -- 4.80889 4.86016 4.86881 4.91766 4.93558 Alpha virt. eigenvalues -- 5.11493 5.20849 5.78302 6.15380 6.53671 Alpha virt. eigenvalues -- 6.58419 6.61901 6.62800 6.75138 6.78733 Alpha virt. eigenvalues -- 6.83543 6.97715 7.07690 7.08521 9.72757 Alpha virt. eigenvalues -- 23.41152 23.68203 23.68782 23.76884 23.80561 Alpha virt. eigenvalues -- 23.97893 25.70784 26.09237 27.24413 35.35281 Alpha virt. eigenvalues -- 49.75077 49.82713 215.72754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.891536 -0.221971 -0.056507 -1.217667 -0.432319 -0.019671 2 C -0.221971 7.171989 0.088104 0.174327 -0.401426 -1.244621 3 C -0.056507 0.088104 6.558857 0.746190 -0.429131 -1.175793 4 C -1.217667 0.174327 0.746190 8.949138 0.123873 -3.062008 5 C -0.432319 -0.401426 -0.429131 0.123873 8.914683 -2.131372 6 C -0.019671 -1.244621 -1.175793 -3.062008 -2.131372 13.339804 7 H 0.003231 0.009468 -0.000669 0.008248 -0.014056 0.350070 8 Cl -0.069393 0.036376 0.072599 0.319578 -0.605284 0.372919 9 H 0.009375 0.012746 -0.025817 0.386444 -0.037604 -0.001625 10 H 0.025622 -0.060119 0.436214 -0.068602 0.027379 -0.005318 11 H -0.038845 0.403341 -0.040475 0.022001 -0.005490 0.018260 12 N 0.008737 0.084470 -0.080989 0.012203 -0.116167 0.140564 13 O -0.140529 0.060299 0.140424 -0.001375 -0.027630 -0.059159 14 O -0.211935 -0.052131 -0.020152 0.016107 0.162394 0.079615 15 H 0.364363 -0.022196 -0.008283 0.005096 -0.012205 -0.011542 7 8 9 10 11 12 1 C 0.003231 -0.069393 0.009375 0.025622 -0.038845 0.008737 2 C 0.009468 0.036376 0.012746 -0.060119 0.403341 0.084470 3 C -0.000669 0.072599 -0.025817 0.436214 -0.040475 -0.080989 4 C 0.008248 0.319578 0.386444 -0.068602 0.022001 0.012203 5 C -0.014056 -0.605284 -0.037604 0.027379 -0.005490 -0.116167 6 C 0.350070 0.372919 -0.001625 -0.005318 0.018260 0.140564 7 H 0.441552 -0.006929 0.000063 0.000029 -0.000150 -0.008382 8 Cl -0.006929 16.757500 -0.005274 -0.000353 0.000198 0.003495 9 H 0.000063 -0.005274 0.465939 -0.003680 -0.000168 -0.000119 10 H 0.000029 -0.000353 -0.003680 0.486715 -0.003751 -0.000192 11 H -0.000150 0.000198 -0.000168 -0.003751 0.450061 -0.006963 12 N -0.008382 0.003495 -0.000119 -0.000192 -0.006963 5.836844 13 O -0.000172 -0.000384 0.000008 0.000079 0.003548 0.443193 14 O 0.002939 0.000107 0.000016 0.000014 -0.000307 0.443320 15 H -0.000839 -0.000197 0.000018 -0.000287 -0.000566 0.002418 13 14 15 1 C -0.140529 -0.211935 0.364363 2 C 0.060299 -0.052131 -0.022196 3 C 0.140424 -0.020152 -0.008283 4 C -0.001375 0.016107 0.005096 5 C -0.027630 0.162394 -0.012205 6 C -0.059159 0.079615 -0.011542 7 H -0.000172 0.002939 -0.000839 8 Cl -0.000384 0.000107 -0.000197 9 H 0.000008 0.000016 0.000018 10 H 0.000079 0.000014 -0.000287 11 H 0.003548 -0.000307 -0.000566 12 N 0.443193 0.443320 0.002418 13 O 7.751077 -0.046813 -0.007662 14 O -0.046813 7.751973 -0.006125 15 H -0.007662 -0.006125 0.450951 Mulliken charges: 1 1 C 0.105974 2 C -0.038657 3 C -0.204573 4 C -0.413552 5 C 0.984353 6 C -0.590123 7 H 0.215597 8 Cl 0.125043 9 H 0.199680 10 H 0.166252 11 H 0.199306 12 N 0.237568 13 O -0.114904 14 O -0.119023 15 H 0.247058 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.353032 2 C 0.160649 3 C -0.038321 4 C -0.213872 5 C 0.984353 6 C -0.374526 8 Cl 0.125043 12 N 0.237568 13 O -0.114904 14 O -0.119023 Electronic spatial extent (au): = 1814.2617 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8900 Y= 4.5269 Z= 1.5454 Tot= 5.1433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6706 YY= -46.9782 ZZ= -58.6215 XY= 0.6332 XZ= 4.2508 YZ= -2.0493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0862 YY= 5.7786 ZZ= -5.8648 XY= 0.6332 XZ= 4.2508 YZ= -2.0493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2072 YYY= 25.5557 ZZZ= 2.1182 XYY= -7.7106 XXY= 5.9602 XXZ= 2.4351 XZZ= 8.6661 YZZ= -4.4003 YYZ= -2.8397 XYZ= 1.5462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1494.8991 YYYY= -486.6861 ZZZZ= -80.1445 XXXY= 19.7539 XXXZ= 22.9367 YYYX= 4.4509 YYYZ= -14.0392 ZZZX= 2.9928 ZZZY= 0.9279 XXYY= -320.7022 XXZZ= -265.6126 YYZZ= -115.0265 XXYZ= -3.9408 YYXZ= 6.8327 ZZXY= -3.3134 N-N= 5.704545315991D+02 E-N=-3.239290164453D+03 KE= 8.940733435300D+02 B after Tr= 0.121114 -0.194130 -0.090366 Rot= 0.998616 0.047983 0.016517 0.013808 Ang= 6.03 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Cl,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.46380859 B2=1.36572533 B3=1.40518264 B4=1.41412495 B5=1.36679035 B6=1.08316704 B7=1.72399957 B8=1.08502889 B9=1.08244308 B10=1.08325703 B11=1.60163403 B12=1.20349603 B13=1.20302847 B14=1.1128114 A1=119.55137987 A2=119.77302638 A3=122.6201525 A4=119.37970767 A5=121.91000218 A6=119.29545893 A7=119.18386298 A8=120.75233866 A9=118.13117274 A10=113.17297967 A11=114.99922502 A12=115.26261247 A13=105.1074692 D1=-5.0048507 D2=0.72515628 D3=-0.77275361 D4=-176.91376238 D5=-178.60723324 D6=-177.43943619 D7=177.27946116 D8=-172.81867415 D9=145.02651995 D10=24.07115554 D11=-157.95836463 D12=-108.29143386 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 6H5O2NCl(+1) meta arenium nitration chlorobenzene\\1,1\C,0.2272510864, -0.1117016179,0.1061644066\C,0.0077987908,-0.1669157842,1.5523758951\C ,1.0555241464,0.049096435,2.4013847174\C,2.3506784701,0.2169928047,1.8 828055566\C,2.6263690167,0.1873331999,0.496131695\C,1.6048593876,-0.02 75219792,-0.3861784513\H,1.7766879158,-0.1071498777,-1.4526610775\Cl,4 .2535284209,0.366949955,-0.0444833326\H,3.1822012583,0.3462248195,2.56 77556562\H,0.9067320621,0.0562256687,3.4735288869\H,-0.998672388,-0.34 79711118,1.9097000167\N,-0.6704607439,-1.1588618367,-0.7079612063\O,-1 .6787385432,-1.5061045928,-0.1501072447\O,-0.2564312693,-1.4507195308, -1.7991423006\H,-0.2660173245,0.8287638559,-0.2263414912\\Version=ES64 L-G16RevC.01\State=1-A\HF=-896.7662991\RMSD=6.495e-09\RMSF=2.608e-05\D ipole=0.1137841,1.097149,1.6964631\Quadrupole=1.5648962,-6.0370785,4.4 721824,-1.244833,-0.5045892,-0.1265704\PG=C01 [X(C6H5Cl1N1O2)]\\@ The archive entry for this job was punched. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 1 hours 48 minutes 47.2 seconds. Elapsed time: 0 days 1 hours 49 minutes 9.3 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:19:54 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.chk" -------------------------------------------------- C6H5O2NCl(+1) meta arenium nitration chlorobenzene -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2272510864,-0.1117016179,0.1061644066 C,0,0.0077987908,-0.1669157842,1.5523758951 C,0,1.0555241464,0.049096435,2.4013847174 C,0,2.3506784701,0.2169928047,1.8828055566 C,0,2.6263690167,0.1873331999,0.496131695 C,0,1.6048593876,-0.0275219792,-0.3861784513 H,0,1.7766879158,-0.1071498777,-1.4526610775 Cl,0,4.2535284209,0.366949955,-0.0444833326 H,0,3.1822012583,0.3462248195,2.5677556562 H,0,0.9067320621,0.0562256687,3.4735288869 H,0,-0.998672388,-0.3479711118,1.9097000167 N,0,-0.6704607439,-1.1588618367,-0.7079612063 O,0,-1.6787385432,-1.5061045928,-0.1501072447 O,0,-0.2564312693,-1.4507195308,-1.7991423006 H,0,-0.2660173245,0.8287638559,-0.2263414912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4638 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4654 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.6016 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1128 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3657 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4052 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4141 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3668 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.724 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2035 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.203 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3629 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 113.173 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 105.1075 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 113.1852 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 105.532 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 98.7556 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5514 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.1312 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.2866 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.773 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7523 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.4356 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6202 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.1839 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.1715 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3797 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.2955 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2884 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6539 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.4065 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.91 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 114.9992 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.2626 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.6999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 9.1564 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.8187 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 145.0265 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -36.9486 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -108.2914 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 69.7334 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -9.216 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 172.7256 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -145.081 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 36.8606 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 108.0069 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -70.0515 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 24.0712 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) -157.9584 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) 162.271 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) -19.7585 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -86.5857 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 91.3848 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -5.0049 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 177.2795 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.0555 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -0.6601 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.7252 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -177.4394 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 178.4711 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.3065 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.7728 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -178.6072 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 177.4095 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -0.425 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 5.0981 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -176.9138 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -177.1119 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 0.8762 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 0.227251 -0.111702 0.106164 2 6 0 0.007799 -0.166916 1.552376 3 6 0 1.055524 0.049096 2.401385 4 6 0 2.350678 0.216993 1.882806 5 6 0 2.626369 0.187333 0.496132 6 6 0 1.604859 -0.027522 -0.386178 7 1 0 1.776688 -0.107150 -1.452661 8 17 0 4.253528 0.366950 -0.044483 9 1 0 3.182201 0.346225 2.567756 10 1 0 0.906732 0.056226 3.473529 11 1 0 -0.998672 -0.347971 1.909700 12 7 0 -0.670461 -1.158862 -0.707961 13 8 0 -1.678739 -1.506105 -0.150107 14 8 0 -0.256431 -1.450720 -1.799142 15 1 0 -0.266017 0.828764 -0.226341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463809 0.000000 3 C 2.445389 1.365725 0.000000 4 C 2.788089 2.397010 1.405183 0.000000 5 C 2.448931 2.845708 2.473187 1.414125 0.000000 6 C 1.465364 2.515557 2.842208 2.400900 1.366790 7 H 2.197888 3.487519 3.924049 3.399981 2.146269 8 Cl 4.057427 4.567405 4.038630 2.712521 1.724000 9 H 3.873094 3.372112 2.153769 1.085029 2.150772 10 H 3.439337 2.132769 1.082443 2.154351 3.440819 11 H 2.193502 1.083257 2.149218 3.396772 3.927550 12 N 1.601634 2.559906 3.755825 4.210977 3.759144 13 O 2.375464 2.745229 4.050303 4.830942 4.671114 14 O 2.378468 3.598700 4.649204 4.809888 4.032622 15 H 1.112811 2.056742 3.042909 3.416118 3.049475 6 7 8 9 10 6 C 0.000000 7 H 1.083167 0.000000 8 Cl 2.699595 2.888334 0.000000 9 H 3.369484 4.283079 2.823467 0.000000 10 H 3.923230 5.005084 4.865594 2.466229 0.000000 11 H 3.485990 4.366474 5.649386 4.288898 2.497899 12 N 2.561358 2.765721 5.197497 5.276231 4.631289 13 O 3.608871 3.948885 6.221839 5.869126 4.717655 14 O 2.736122 2.461463 5.169380 5.841490 5.605791 15 H 2.063723 2.559773 4.546717 4.464307 3.957423 11 12 13 14 15 11 H 0.000000 12 N 2.759967 0.000000 13 O 2.458977 1.203496 0.000000 14 O 3.939859 1.203028 2.178381 0.000000 15 H 2.546402 2.084751 2.730056 2.769447 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 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 0.960801 0.132369 0.482907 2 6 0 0.924190 1.558516 0.155034 3 6 0 -0.273746 2.157938 -0.111140 4 6 0 -1.443896 1.382298 -0.171728 5 6 0 -1.444752 -0.014620 0.048196 6 6 0 -0.265740 -0.651934 0.316298 7 1 0 -0.211504 -1.726338 0.442649 8 17 0 -2.925180 -0.888310 -0.082843 9 1 0 -2.383792 1.861547 -0.425112 10 1 0 -0.328506 3.220026 -0.312769 11 1 0 1.857069 2.109040 0.165218 12 7 0 2.264848 -0.609843 -0.077285 13 8 0 3.214073 0.104828 -0.268651 14 8 0 2.161406 -1.801340 -0.207331 15 1 0 1.195882 0.090590 1.569801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045102 0.7170069 0.5527832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 328 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 477 primitive gaussians, 328 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 570.4545315991 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 308 RedAO= T EigKep= 2.36D-06 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198786/Gau-1503095.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) = -896.766299119 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 308 NOA= 40 NOB= 40 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.17453914D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.23D-14 2.08D-09 XBig12= 2.19D+02 8.76D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.23D-14 2.08D-09 XBig12= 8.77D+01 2.88D+00. 45 vectors produced by pass 2 Test12= 2.23D-14 2.08D-09 XBig12= 9.98D-01 1.45D-01. 45 vectors produced by pass 3 Test12= 2.23D-14 2.08D-09 XBig12= 6.47D-03 9.80D-03. 45 vectors produced by pass 4 Test12= 2.23D-14 2.08D-09 XBig12= 3.01D-05 6.89D-04. 45 vectors produced by pass 5 Test12= 2.23D-14 2.08D-09 XBig12= 6.61D-08 2.58D-05. 21 vectors produced by pass 6 Test12= 2.23D-14 2.08D-09 XBig12= 1.12D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 2.23D-14 2.08D-09 XBig12= 1.54D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 294 with 48 vectors. Isotropic polarizability for W= 0.000000 100.04 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.73876 -19.36003 -19.35974 -14.75272 -10.46114 Alpha occ. eigenvalues -- -10.45977 -10.44740 -10.43791 -10.43574 -10.41052 Alpha occ. eigenvalues -- -9.65265 -7.41795 -7.40734 -7.40660 -1.43940 Alpha occ. eigenvalues -- -1.27517 -1.12159 -1.06131 -1.01266 -0.96682 Alpha occ. eigenvalues -- -0.90216 -0.83712 -0.81347 -0.76118 -0.75147 Alpha occ. eigenvalues -- -0.72765 -0.71774 -0.69851 -0.68723 -0.65951 Alpha occ. eigenvalues -- -0.64803 -0.60939 -0.59002 -0.58467 -0.53255 Alpha occ. eigenvalues -- -0.51355 -0.50428 -0.49859 -0.49439 -0.46535 Alpha virt. eigenvalues -- -0.35039 -0.25493 -0.23952 -0.17195 -0.16198 Alpha virt. eigenvalues -- -0.14363 -0.12424 -0.11520 -0.10831 -0.09903 Alpha virt. eigenvalues -- -0.09032 -0.08213 -0.07713 -0.06090 -0.05393 Alpha virt. eigenvalues -- -0.04628 -0.03711 -0.03283 -0.02331 -0.01382 Alpha virt. eigenvalues -- -0.01117 -0.00679 -0.00314 0.00288 0.00412 Alpha virt. eigenvalues -- 0.01680 0.02308 0.02729 0.03307 0.03495 Alpha virt. eigenvalues -- 0.03642 0.04884 0.05178 0.05391 0.05648 Alpha virt. eigenvalues -- 0.06628 0.07387 0.08214 0.08743 0.09693 Alpha virt. eigenvalues -- 0.10542 0.10826 0.11926 0.12175 0.12365 Alpha virt. eigenvalues -- 0.13830 0.14009 0.15148 0.16206 0.17323 Alpha virt. eigenvalues -- 0.17506 0.19767 0.21553 0.21907 0.23156 Alpha virt. eigenvalues -- 0.23844 0.24298 0.26140 0.26814 0.28226 Alpha virt. eigenvalues -- 0.28657 0.29076 0.29584 0.30555 0.30927 Alpha virt. eigenvalues -- 0.31844 0.32281 0.33620 0.34308 0.34865 Alpha virt. eigenvalues -- 0.34921 0.36143 0.37552 0.38240 0.40738 Alpha virt. eigenvalues -- 0.41398 0.41938 0.43838 0.44571 0.44953 Alpha virt. eigenvalues -- 0.47425 0.47772 0.48497 0.49422 0.51412 Alpha virt. eigenvalues -- 0.52667 0.53893 0.56408 0.57773 0.58628 Alpha virt. eigenvalues -- 0.60223 0.60911 0.61192 0.63137 0.64129 Alpha virt. eigenvalues -- 0.66170 0.67112 0.69293 0.69885 0.72549 Alpha virt. eigenvalues -- 0.74481 0.75170 0.77153 0.81311 0.85057 Alpha virt. eigenvalues -- 0.87115 0.88117 0.88945 0.91199 0.93082 Alpha virt. eigenvalues -- 0.93234 0.94953 0.96766 0.97230 0.98691 Alpha virt. eigenvalues -- 1.00421 1.00842 1.02346 1.03542 1.06215 Alpha virt. eigenvalues -- 1.07104 1.08030 1.10140 1.10404 1.11343 Alpha virt. eigenvalues -- 1.11928 1.12776 1.15161 1.18759 1.22401 Alpha virt. eigenvalues -- 1.26285 1.28880 1.30356 1.33091 1.34787 Alpha virt. eigenvalues -- 1.36733 1.40268 1.42768 1.44922 1.45466 Alpha virt. eigenvalues -- 1.48901 1.50839 1.53118 1.53768 1.56591 Alpha virt. eigenvalues -- 1.61276 1.62373 1.64952 1.68298 1.71447 Alpha virt. eigenvalues -- 1.74646 1.83602 1.85734 1.89212 1.95387 Alpha virt. eigenvalues -- 1.97515 2.05782 2.09725 2.11701 2.12911 Alpha virt. eigenvalues -- 2.15553 2.19017 2.19638 2.21830 2.28252 Alpha virt. eigenvalues -- 2.30308 2.31014 2.31825 2.35016 2.37258 Alpha virt. eigenvalues -- 2.39494 2.40731 2.41587 2.46012 2.48974 Alpha virt. eigenvalues -- 2.50689 2.54106 2.56362 2.56721 2.59656 Alpha virt. eigenvalues -- 2.61339 2.62151 2.62259 2.69040 2.71617 Alpha virt. eigenvalues -- 2.76725 2.81376 2.83489 2.92426 2.93368 Alpha virt. eigenvalues -- 2.94865 2.97523 2.99875 3.03321 3.05930 Alpha virt. eigenvalues -- 3.07849 3.11299 3.12363 3.14211 3.19643 Alpha virt. eigenvalues -- 3.22788 3.23993 3.26326 3.28770 3.32916 Alpha virt. eigenvalues -- 3.33960 3.34471 3.36139 3.39028 3.39975 Alpha virt. eigenvalues -- 3.42781 3.44510 3.49846 3.51058 3.52928 Alpha virt. eigenvalues -- 3.54543 3.57496 3.58725 3.59898 3.64685 Alpha virt. eigenvalues -- 3.68408 3.70847 3.77236 3.82403 3.88266 Alpha virt. eigenvalues -- 4.05172 4.18502 4.23528 4.28218 4.36312 Alpha virt. eigenvalues -- 4.44336 4.55265 4.63933 4.64585 4.75969 Alpha virt. eigenvalues -- 4.80889 4.86016 4.86881 4.91766 4.93558 Alpha virt. eigenvalues -- 5.11493 5.20849 5.78302 6.15380 6.53671 Alpha virt. eigenvalues -- 6.58419 6.61901 6.62800 6.75138 6.78733 Alpha virt. eigenvalues -- 6.83543 6.97715 7.07690 7.08521 9.72757 Alpha virt. eigenvalues -- 23.41152 23.68203 23.68782 23.76884 23.80561 Alpha virt. eigenvalues -- 23.97893 25.70784 26.09237 27.24413 35.35281 Alpha virt. eigenvalues -- 49.75077 49.82713 215.72754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.891536 -0.221972 -0.056507 -1.217667 -0.432319 -0.019671 2 C -0.221972 7.171990 0.088104 0.174328 -0.401426 -1.244621 3 C -0.056507 0.088104 6.558857 0.746190 -0.429130 -1.175793 4 C -1.217667 0.174328 0.746190 8.949137 0.123873 -3.062008 5 C -0.432319 -0.401426 -0.429130 0.123873 8.914683 -2.131372 6 C -0.019671 -1.244621 -1.175793 -3.062008 -2.131372 13.339805 7 H 0.003231 0.009468 -0.000669 0.008248 -0.014056 0.350070 8 Cl -0.069393 0.036376 0.072599 0.319578 -0.605284 0.372919 9 H 0.009375 0.012746 -0.025817 0.386444 -0.037604 -0.001625 10 H 0.025622 -0.060119 0.436214 -0.068602 0.027379 -0.005318 11 H -0.038845 0.403341 -0.040475 0.022001 -0.005490 0.018260 12 N 0.008737 0.084470 -0.080989 0.012203 -0.116167 0.140564 13 O -0.140529 0.060299 0.140424 -0.001375 -0.027630 -0.059159 14 O -0.211935 -0.052131 -0.020152 0.016107 0.162394 0.079615 15 H 0.364363 -0.022196 -0.008283 0.005096 -0.012205 -0.011542 7 8 9 10 11 12 1 C 0.003231 -0.069393 0.009375 0.025622 -0.038845 0.008737 2 C 0.009468 0.036376 0.012746 -0.060119 0.403341 0.084470 3 C -0.000669 0.072599 -0.025817 0.436214 -0.040475 -0.080989 4 C 0.008248 0.319578 0.386444 -0.068602 0.022001 0.012203 5 C -0.014056 -0.605284 -0.037604 0.027379 -0.005490 -0.116167 6 C 0.350070 0.372919 -0.001625 -0.005318 0.018260 0.140564 7 H 0.441552 -0.006929 0.000063 0.000029 -0.000150 -0.008382 8 Cl -0.006929 16.757500 -0.005274 -0.000353 0.000198 0.003495 9 H 0.000063 -0.005274 0.465939 -0.003680 -0.000168 -0.000119 10 H 0.000029 -0.000353 -0.003680 0.486715 -0.003751 -0.000192 11 H -0.000150 0.000198 -0.000168 -0.003751 0.450061 -0.006963 12 N -0.008382 0.003495 -0.000119 -0.000192 -0.006963 5.836844 13 O -0.000172 -0.000384 0.000008 0.000079 0.003548 0.443193 14 O 0.002939 0.000107 0.000016 0.000014 -0.000307 0.443320 15 H -0.000839 -0.000197 0.000018 -0.000287 -0.000566 0.002418 13 14 15 1 C -0.140529 -0.211935 0.364363 2 C 0.060299 -0.052131 -0.022196 3 C 0.140424 -0.020152 -0.008283 4 C -0.001375 0.016107 0.005096 5 C -0.027630 0.162394 -0.012205 6 C -0.059159 0.079615 -0.011542 7 H -0.000172 0.002939 -0.000839 8 Cl -0.000384 0.000107 -0.000197 9 H 0.000008 0.000016 0.000018 10 H 0.000079 0.000014 -0.000287 11 H 0.003548 -0.000307 -0.000566 12 N 0.443193 0.443320 0.002418 13 O 7.751077 -0.046813 -0.007662 14 O -0.046813 7.751973 -0.006125 15 H -0.007662 -0.006125 0.450951 Mulliken charges: 1 1 C 0.105974 2 C -0.038657 3 C -0.204573 4 C -0.413551 5 C 0.984353 6 C -0.590124 7 H 0.215597 8 Cl 0.125043 9 H 0.199680 10 H 0.166252 11 H 0.199306 12 N 0.237567 13 O -0.114903 14 O -0.119022 15 H 0.247058 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.353032 2 C 0.160649 3 C -0.038321 4 C -0.213871 5 C 0.984353 6 C -0.374526 8 Cl 0.125043 12 N 0.237567 13 O -0.114903 14 O -0.119022 APT charges: 1 1 C -0.336556 2 C 0.136339 3 C -0.221699 4 C 0.332474 5 C 0.227631 6 C 0.024486 7 H 0.141096 8 Cl -0.172338 9 H 0.128102 10 H 0.109973 11 H 0.140332 12 N 1.496919 13 O -0.631483 14 O -0.613134 15 H 0.237857 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.098699 2 C 0.276671 3 C -0.111725 4 C 0.460576 5 C 0.227631 6 C 0.165582 8 Cl -0.172338 12 N 1.496919 13 O -0.631483 14 O -0.613134 Electronic spatial extent (au): = 1814.2617 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8900 Y= 4.5269 Z= 1.5454 Tot= 5.1433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6706 YY= -46.9782 ZZ= -58.6215 XY= 0.6332 XZ= 4.2508 YZ= -2.0493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0862 YY= 5.7786 ZZ= -5.8648 XY= 0.6332 XZ= 4.2508 YZ= -2.0493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2072 YYY= 25.5557 ZZZ= 2.1182 XYY= -7.7106 XXY= 5.9602 XXZ= 2.4350 XZZ= 8.6661 YZZ= -4.4003 YYZ= -2.8397 XYZ= 1.5462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1494.8990 YYYY= -486.6861 ZZZZ= -80.1445 XXXY= 19.7538 XXXZ= 22.9367 YYYX= 4.4509 YYYZ= -14.0392 ZZZX= 2.9928 ZZZY= 0.9279 XXYY= -320.7022 XXZZ= -265.6126 YYZZ= -115.0265 XXYZ= -3.9408 YYXZ= 6.8327 ZZXY= -3.3134 N-N= 5.704545315991D+02 E-N=-3.239290166827D+03 KE= 8.940733438115D+02 Exact polarizability: 138.642 0.277 107.290 2.402 -2.479 54.198 Approx polarizability: 230.016 5.712 207.457 6.764 -7.925 90.821 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 --- -3.1821 0.0010 0.0019 0.0022 2.9767 5.5213 Low frequencies --- 38.6918 92.9450 140.1117 Diagonal vibrational polarizability: 45.3639408 19.6521953 19.0797678 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 -- 38.6888 92.9443 140.1116 Red. masses -- 13.2996 5.7466 5.8946 Frc consts -- 0.0117 0.0292 0.0682 IR Inten -- 0.6463 6.6816 5.4268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 0.06 0.27 0.03 0.12 -0.10 2 6 -0.00 -0.02 -0.14 0.01 0.03 0.16 0.00 0.09 -0.24 3 6 0.00 -0.04 -0.20 0.05 -0.01 -0.07 -0.07 0.09 0.05 4 6 -0.00 -0.03 -0.13 0.06 -0.03 -0.16 -0.08 0.09 0.27 5 6 -0.01 -0.02 0.01 0.04 0.00 0.06 0.00 0.06 0.11 6 6 -0.01 -0.00 0.04 0.00 0.06 0.34 0.03 0.11 0.06 7 1 -0.02 0.01 0.12 -0.03 0.08 0.51 0.07 0.11 0.08 8 17 -0.03 -0.01 0.14 0.08 -0.05 -0.07 0.12 -0.10 -0.10 9 1 0.00 -0.05 -0.17 0.10 -0.08 -0.41 -0.14 0.10 0.50 10 1 0.01 -0.06 -0.31 0.06 -0.03 -0.20 -0.12 0.09 0.08 11 1 0.00 -0.03 -0.18 0.00 0.04 0.18 0.01 0.08 -0.47 12 7 0.02 0.03 0.02 -0.08 0.01 -0.04 -0.06 -0.04 0.01 13 8 0.18 -0.03 0.60 -0.08 -0.03 -0.14 0.06 -0.17 0.05 14 8 -0.12 0.10 -0.54 -0.18 0.03 -0.14 -0.21 -0.03 0.03 15 1 -0.01 0.09 -0.02 0.24 0.02 0.21 0.05 0.31 -0.09 4 5 6 A A A Frequencies -- 195.6473 291.5852 326.8295 Red. masses -- 5.5732 6.8365 7.1309 Frc consts -- 0.1257 0.3425 0.4488 IR Inten -- 1.6385 10.3337 6.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.05 0.04 0.13 0.01 -0.11 -0.05 0.02 2 6 0.01 -0.12 -0.20 -0.14 0.15 0.09 -0.01 -0.05 0.03 3 6 0.00 -0.09 -0.08 -0.22 0.03 0.09 0.05 0.09 -0.01 4 6 -0.02 -0.05 0.19 -0.13 -0.08 -0.10 -0.09 0.27 -0.05 5 6 -0.02 -0.06 0.19 -0.03 -0.05 -0.01 -0.18 0.27 0.00 6 6 -0.04 -0.07 0.27 0.03 0.07 0.12 -0.22 0.19 0.08 7 1 -0.07 -0.06 0.44 0.09 0.09 0.24 -0.43 0.18 0.17 8 17 -0.10 0.10 -0.12 -0.12 0.04 -0.02 0.04 -0.14 0.01 9 1 -0.05 -0.05 0.33 -0.14 -0.18 -0.25 -0.01 0.40 -0.12 10 1 0.02 -0.11 -0.20 -0.32 0.04 0.18 0.23 0.10 -0.02 11 1 0.05 -0.18 -0.49 -0.23 0.30 0.17 0.03 -0.12 0.03 12 7 0.07 0.01 -0.01 0.23 -0.06 -0.08 0.09 -0.14 -0.06 13 8 -0.01 0.12 -0.01 0.33 -0.21 -0.06 -0.02 0.01 0.03 14 8 0.19 0.01 -0.04 0.08 -0.04 0.01 0.28 -0.14 -0.06 15 1 0.15 0.10 0.02 0.28 0.06 -0.05 0.05 -0.18 -0.03 7 8 9 A A A Frequencies -- 368.9951 400.0721 466.4682 Red. masses -- 3.3707 7.9379 3.8224 Frc consts -- 0.2704 0.7486 0.4900 IR Inten -- 3.0044 1.4296 8.2486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.12 -0.09 -0.07 0.07 0.03 0.00 -0.20 2 6 -0.02 -0.03 -0.12 -0.29 -0.03 0.07 0.03 0.07 0.04 3 6 -0.07 0.06 0.26 -0.25 -0.01 -0.18 0.01 0.01 0.03 4 6 0.03 -0.03 -0.15 -0.19 -0.01 0.04 0.05 -0.06 -0.10 5 6 0.06 -0.03 -0.13 0.10 0.03 0.08 -0.06 0.03 0.40 6 6 -0.01 -0.03 0.13 0.04 -0.09 -0.06 0.02 0.01 0.00 7 1 -0.08 0.01 0.47 -0.01 -0.12 -0.29 0.16 -0.04 -0.41 8 17 0.06 0.04 0.02 0.26 0.18 0.01 -0.01 -0.00 -0.04 9 1 0.04 -0.10 -0.34 -0.31 -0.20 0.14 0.15 -0.16 -0.65 10 1 -0.11 0.10 0.52 -0.19 -0.03 -0.31 -0.04 -0.00 -0.03 11 1 0.01 -0.07 -0.32 -0.35 0.07 0.26 0.00 0.11 0.21 12 7 -0.06 -0.03 -0.02 -0.01 -0.11 -0.01 -0.06 -0.01 -0.07 13 8 -0.09 0.04 0.05 -0.09 -0.02 0.03 -0.05 0.01 0.06 14 8 0.04 -0.05 0.00 0.09 -0.12 -0.04 0.03 -0.04 0.03 15 1 0.03 0.18 -0.11 -0.00 -0.10 0.04 0.01 0.02 -0.18 10 11 12 A A A Frequencies -- 495.9111 584.0795 633.5425 Red. masses -- 6.1982 3.1797 6.1978 Frc consts -- 0.8981 0.6391 1.4657 IR Inten -- 2.3682 6.4771 5.4718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.18 -0.08 0.07 0.01 0.17 -0.25 0.02 0.07 2 6 -0.09 -0.26 0.00 0.01 -0.05 -0.12 -0.12 0.09 -0.05 3 6 -0.00 -0.06 0.07 -0.05 -0.04 0.12 0.02 0.41 -0.02 4 6 -0.05 0.08 -0.07 -0.07 0.01 -0.07 0.23 0.06 0.02 5 6 -0.06 0.09 0.11 -0.03 0.05 0.08 0.09 -0.06 0.07 6 6 -0.16 -0.12 0.02 0.04 0.06 -0.11 -0.05 -0.29 -0.01 7 1 -0.39 -0.12 0.08 0.07 0.02 -0.47 0.02 -0.31 -0.10 8 17 0.09 0.02 -0.00 -0.01 0.00 -0.00 -0.03 -0.04 -0.00 9 1 0.02 0.07 -0.32 0.01 -0.04 -0.46 0.17 -0.16 -0.12 10 1 0.21 -0.06 0.02 0.01 -0.07 -0.00 -0.01 0.39 -0.16 11 1 -0.01 -0.41 -0.19 0.01 -0.04 -0.49 0.08 -0.24 -0.13 12 7 0.08 0.18 -0.04 0.06 -0.03 0.23 0.03 -0.01 0.10 13 8 0.25 -0.02 -0.06 -0.02 -0.01 -0.09 0.04 -0.07 -0.06 14 8 -0.16 0.20 0.10 0.01 0.00 -0.10 0.06 0.01 -0.06 15 1 -0.12 -0.23 -0.06 -0.20 0.18 0.24 -0.28 0.17 0.08 13 14 15 A A A Frequencies -- 683.6317 733.1318 811.4718 Red. masses -- 2.2551 6.5638 1.7279 Frc consts -- 0.6209 2.0786 0.6704 IR Inten -- 67.5018 32.8087 52.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.17 0.32 -0.20 -0.03 -0.02 0.01 0.10 2 6 0.02 0.02 0.02 -0.17 -0.13 -0.00 0.00 -0.06 -0.11 3 6 0.01 -0.04 -0.06 -0.05 0.17 -0.07 0.02 -0.02 -0.02 4 6 -0.00 -0.01 -0.02 -0.08 0.23 -0.06 0.00 0.01 -0.04 5 6 -0.03 0.01 0.02 0.23 0.12 0.03 -0.01 0.00 0.01 6 6 -0.04 -0.01 0.05 0.22 -0.07 0.06 -0.01 -0.01 0.04 7 1 -0.09 0.02 0.31 -0.00 -0.09 -0.06 0.08 -0.06 -0.46 8 17 0.01 0.01 -0.00 -0.12 -0.06 -0.01 0.00 -0.00 0.00 9 1 -0.05 0.06 0.28 -0.21 0.07 0.08 -0.03 0.06 0.15 10 1 -0.06 0.03 0.32 0.26 0.24 0.16 -0.02 0.09 0.57 11 1 -0.05 0.14 0.58 -0.26 0.02 0.29 -0.06 0.04 0.47 12 7 0.05 -0.01 0.21 0.04 -0.03 0.03 -0.09 0.05 -0.05 13 8 -0.00 -0.01 -0.08 -0.04 0.10 0.02 0.01 -0.08 0.01 14 8 -0.00 0.02 -0.07 -0.11 -0.05 0.02 0.07 0.05 0.01 15 1 -0.41 0.27 -0.04 0.40 0.10 -0.03 0.17 0.33 0.06 16 17 18 A A A Frequencies -- 817.8555 909.7410 919.0942 Red. masses -- 5.0278 1.8838 2.7696 Frc consts -- 1.9814 0.9186 1.3784 IR Inten -- 217.5715 36.7669 47.0583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 0.06 0.08 -0.04 0.11 0.15 -0.11 -0.00 2 6 0.01 -0.04 -0.12 0.05 0.09 -0.05 0.10 0.17 -0.02 3 6 0.03 -0.01 -0.01 -0.01 0.03 -0.03 -0.02 0.03 0.01 4 6 0.07 -0.05 -0.01 -0.01 -0.02 -0.08 -0.04 0.01 0.04 5 6 -0.05 -0.03 0.02 -0.04 0.01 0.10 -0.09 -0.02 -0.10 6 6 -0.05 0.02 0.00 -0.03 -0.06 -0.13 -0.16 -0.15 0.10 7 1 0.06 -0.02 -0.39 -0.30 -0.01 0.51 -0.33 -0.24 -0.56 8 17 0.02 0.01 0.00 0.01 0.00 -0.00 0.03 0.01 0.01 9 1 0.08 -0.00 0.08 -0.09 0.01 0.29 0.02 0.02 -0.19 10 1 -0.11 0.08 0.49 -0.20 0.11 0.44 -0.17 -0.03 -0.27 11 1 -0.02 0.01 0.39 0.00 0.19 -0.11 0.01 0.35 0.01 12 7 0.28 -0.15 -0.05 -0.01 0.00 -0.04 0.00 0.00 0.03 13 8 0.02 0.25 0.01 0.00 0.01 0.01 0.02 0.03 -0.01 14 8 -0.21 -0.13 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.00 15 1 0.33 0.10 -0.07 -0.09 -0.41 0.12 0.31 0.06 -0.03 19 20 21 A A A Frequencies -- 1005.1569 1016.3311 1046.3639 Red. masses -- 3.7938 1.4571 1.4397 Frc consts -- 2.2583 0.8868 0.9287 IR Inten -- 9.3124 14.5706 1.7391 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 -0.02 0.04 -0.02 0.05 0.01 0.01 -0.00 2 6 -0.18 -0.06 0.02 -0.04 -0.03 -0.09 -0.02 -0.00 0.03 3 6 -0.03 0.10 -0.07 -0.02 0.00 0.07 -0.01 0.00 0.09 4 6 0.24 -0.17 0.05 0.07 -0.02 0.06 0.04 -0.02 -0.16 5 6 -0.08 -0.01 -0.03 -0.02 0.01 0.00 -0.02 0.00 0.04 6 6 -0.08 0.24 0.03 -0.02 0.03 -0.09 -0.02 -0.01 0.00 7 1 -0.19 0.21 -0.36 -0.27 0.07 0.38 0.00 -0.02 -0.16 8 17 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.20 -0.20 0.21 0.15 -0.03 -0.21 -0.11 0.18 0.77 10 1 -0.28 0.15 0.22 0.03 -0.09 -0.45 0.07 -0.09 -0.43 11 1 -0.18 -0.08 -0.26 -0.18 0.18 0.52 0.01 -0.04 -0.11 12 7 -0.01 0.01 0.05 -0.01 0.00 -0.03 -0.00 -0.00 -0.01 13 8 -0.00 -0.02 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 14 8 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 15 1 0.08 -0.38 -0.03 0.00 0.36 0.06 0.07 0.28 0.00 22 23 24 A A A Frequencies -- 1068.7265 1082.5801 1091.2832 Red. masses -- 1.3957 1.4005 3.1650 Frc consts -- 0.9392 0.9670 2.2207 IR Inten -- 9.7972 116.2223 71.8969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.05 0.03 -0.03 -0.08 0.03 -0.01 2 6 -0.04 0.00 0.11 0.01 -0.01 -0.05 -0.03 0.06 -0.02 3 6 0.00 -0.06 -0.06 0.00 -0.00 0.04 -0.06 -0.20 0.02 4 6 0.04 0.02 0.02 -0.00 0.00 -0.02 0.14 0.01 0.01 5 6 -0.02 -0.00 0.01 0.01 0.00 0.02 0.22 0.23 -0.01 6 6 -0.02 -0.04 -0.08 0.01 -0.01 -0.03 -0.01 -0.05 0.05 7 1 -0.20 -0.02 0.16 -0.02 0.01 0.10 -0.38 -0.10 -0.23 8 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 9 1 0.14 0.14 -0.09 -0.01 0.01 0.05 0.21 0.14 0.07 10 1 -0.05 0.00 0.28 0.04 -0.03 -0.13 -0.36 -0.24 0.03 11 1 0.01 -0.08 -0.37 -0.04 0.07 0.17 -0.25 0.41 -0.17 12 7 0.00 -0.01 0.02 0.02 -0.01 0.09 0.01 -0.00 -0.01 13 8 -0.01 -0.01 0.00 -0.06 -0.05 -0.01 -0.00 -0.01 0.00 14 8 0.01 0.00 -0.00 0.01 0.08 -0.01 0.00 0.01 0.00 15 1 0.48 0.62 -0.09 0.79 -0.46 -0.25 -0.21 -0.20 0.01 25 26 27 A A A Frequencies -- 1132.6050 1207.1219 1310.1229 Red. masses -- 1.4623 1.1537 1.4187 Frc consts -- 1.1052 0.9905 1.4347 IR Inten -- 18.4807 1.9977 4.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.00 -0.00 0.05 -0.01 -0.06 -0.14 0.01 2 6 -0.09 -0.00 -0.02 -0.03 0.00 0.01 0.04 0.00 0.02 3 6 0.02 -0.04 0.01 0.07 0.00 0.01 0.01 -0.00 -0.00 4 6 0.05 0.08 -0.00 -0.02 -0.05 0.00 0.03 0.01 0.00 5 6 -0.10 -0.07 -0.01 0.03 0.01 0.00 -0.02 0.09 -0.01 6 6 0.01 -0.06 0.02 -0.04 0.00 -0.00 -0.04 0.01 -0.02 7 1 0.43 -0.04 0.06 -0.25 -0.02 -0.07 0.69 0.07 0.18 8 17 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.26 0.47 -0.04 -0.25 -0.46 0.05 -0.18 -0.39 0.03 10 1 0.26 -0.02 0.06 0.67 0.05 0.11 -0.18 -0.01 -0.02 11 1 -0.37 0.44 -0.12 -0.22 0.33 -0.14 -0.15 0.33 -0.13 12 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 14 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 15 1 -0.12 -0.22 0.02 -0.03 0.04 -0.01 0.16 0.22 -0.02 28 29 30 A A A Frequencies -- 1345.1649 1359.5772 1427.7342 Red. masses -- 3.1532 5.9474 3.3203 Frc consts -- 3.3617 6.4771 3.9877 IR Inten -- 15.2948 229.3557 79.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.24 -0.00 0.17 0.13 -0.00 -0.01 -0.11 0.02 2 6 -0.06 -0.07 -0.01 0.03 -0.11 0.03 -0.13 0.20 -0.05 3 6 -0.02 -0.04 0.01 -0.01 0.03 -0.00 0.06 -0.03 0.01 4 6 0.06 -0.00 0.01 0.04 0.03 0.00 -0.04 -0.20 0.03 5 6 -0.05 0.16 -0.03 -0.09 0.08 -0.03 -0.11 0.22 -0.05 6 6 -0.11 -0.13 -0.01 -0.06 -0.11 0.01 0.12 -0.06 0.02 7 1 0.42 -0.10 0.09 0.23 -0.11 -0.01 0.21 -0.07 0.09 8 17 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.16 -0.43 0.03 -0.17 -0.38 0.03 0.21 0.25 -0.01 10 1 -0.10 -0.06 -0.02 -0.34 0.00 -0.06 0.56 0.00 0.10 11 1 0.17 -0.47 0.21 -0.02 -0.01 -0.01 0.26 -0.47 0.10 12 7 -0.09 0.06 0.05 0.27 -0.14 -0.14 0.04 -0.02 -0.02 13 8 0.06 0.05 -0.01 -0.26 -0.15 0.06 -0.03 -0.02 0.01 14 8 0.01 -0.12 -0.02 -0.00 0.26 0.04 -0.01 0.04 0.01 15 1 0.11 -0.30 -0.02 -0.48 0.13 0.14 0.02 0.07 0.02 31 32 33 A A A Frequencies -- 1473.0932 1553.7586 1606.7815 Red. masses -- 2.6216 3.1204 5.6101 Frc consts -- 3.3518 4.4384 8.5336 IR Inten -- 108.2522 79.9683 36.4206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.03 -0.06 0.00 0.08 -0.04 0.01 2 6 -0.06 -0.08 0.01 -0.08 0.13 -0.04 -0.26 0.19 -0.06 3 6 0.25 0.06 0.03 0.00 -0.14 0.02 0.34 -0.10 0.07 4 6 -0.10 -0.07 -0.01 0.14 0.24 -0.02 -0.11 0.07 -0.03 5 6 -0.11 0.07 -0.03 -0.16 -0.08 -0.01 0.23 -0.15 0.06 6 6 0.16 -0.05 0.03 0.17 0.00 0.03 -0.27 0.07 -0.05 7 1 -0.31 -0.10 -0.04 -0.32 -0.04 -0.05 0.36 0.14 0.05 8 17 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.09 -0.01 -0.01 -0.35 -0.67 0.05 -0.16 0.02 -0.05 10 1 -0.73 -0.01 -0.11 -0.07 -0.17 0.02 -0.44 -0.18 -0.03 11 1 -0.31 0.29 -0.12 0.13 -0.25 0.06 0.06 -0.41 0.09 12 7 -0.02 0.03 0.01 -0.01 -0.01 -0.00 0.04 -0.02 -0.01 13 8 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 14 8 0.00 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.00 15 1 0.01 0.01 -0.02 -0.03 -0.06 0.01 -0.02 0.02 0.00 34 35 36 A A A Frequencies -- 1687.2288 2893.2455 3184.5037 Red. masses -- 14.1664 1.0754 1.0923 Frc consts -- 23.7606 5.3036 6.5263 IR Inten -- 283.4658 66.4682 7.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 -0.02 0.00 -0.08 0.00 -0.00 0.00 2 6 0.03 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.07 0.04 -0.02 5 6 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.07 0.04 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.00 8 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.83 -0.43 0.22 10 1 0.07 -0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.24 -0.05 11 1 0.09 -0.04 0.03 -0.01 -0.00 0.00 -0.06 -0.04 -0.00 12 7 0.39 0.72 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 8 -0.29 -0.23 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 -0.04 -0.38 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.04 0.05 -0.01 0.23 -0.05 0.97 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3199.3796 3203.8270 3209.6062 Red. masses -- 1.0905 1.0928 1.0978 Frc consts -- 6.5764 6.6088 6.6629 IR Inten -- 15.4776 33.7233 17.2825 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 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.06 -0.03 -0.00 3 6 -0.00 -0.06 0.01 0.00 -0.01 0.00 0.01 -0.06 0.01 4 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.01 -0.00 0.01 -0.09 0.01 -0.00 0.01 -0.00 7 1 0.00 -0.08 0.01 -0.05 0.97 -0.12 0.01 -0.14 0.02 8 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 -0.19 0.10 -0.05 -0.03 0.02 -0.01 -0.11 0.05 -0.03 10 1 -0.03 0.66 -0.12 -0.01 0.15 -0.03 -0.04 0.66 -0.13 11 1 -0.60 -0.36 -0.01 0.04 0.02 0.00 0.61 0.36 0.01 12 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 818.658602 2517.048468 3264.826486 X 0.999964 -0.007313 0.004385 Y 0.007357 0.999924 -0.009933 Z -0.004312 0.009965 0.999941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10580 0.03441 0.02653 Rotational constants (GHZ): 2.20451 0.71701 0.55278 Zero-point vibrational energy 269243.5 (Joules/Mol) 64.35073 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.66 133.73 201.59 281.49 419.53 (Kelvin) 470.23 530.90 575.61 671.14 713.51 840.36 911.53 983.59 1054.81 1167.53 1176.71 1308.91 1322.37 1446.20 1462.27 1505.48 1537.66 1557.59 1570.11 1629.57 1736.78 1884.97 1935.39 1956.13 2054.19 2119.45 2235.51 2311.80 2427.55 4162.73 4581.79 4603.19 4609.59 4617.91 Zero-point correction= 0.102549 (Hartree/Particle) Thermal correction to Energy= 0.111215 Thermal correction to Enthalpy= 0.112159 Thermal correction to Gibbs Free Energy= 0.067369 Sum of electronic and zero-point Energies= -896.663750 Sum of electronic and thermal Energies= -896.655084 Sum of electronic and thermal Enthalpies= -896.654140 Sum of electronic and thermal Free Energies= -896.698930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.789 31.555 94.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.288 Vibrational 68.011 25.593 22.900 Vibration 1 0.594 1.981 5.325 Vibration 2 0.602 1.954 3.597 Vibration 3 0.615 1.913 2.802 Vibration 4 0.636 1.846 2.174 Vibration 5 0.687 1.689 1.465 Vibration 6 0.710 1.622 1.276 Vibration 7 0.741 1.536 1.084 Vibration 8 0.766 1.470 0.962 Vibration 9 0.824 1.324 0.748 Vibration 10 0.851 1.259 0.668 Vibration 11 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.102878D-30 -30.987677 -71.351763 Total V=0 0.151964D+17 16.181741 37.259835 Vib (Bot) 0.141941D-44 -44.847893 -103.266090 Vib (Bot) 1 0.534842D+01 0.728225 1.676801 Vib (Bot) 2 0.221098D+01 0.344584 0.793435 Vib (Bot) 3 0.145120D+01 0.161726 0.372388 Vib (Bot) 4 0.102083D+01 0.008955 0.020621 Vib (Bot) 5 0.655271D+00 -0.183579 -0.422706 Vib (Bot) 6 0.572803D+00 -0.241994 -0.557213 Vib (Bot) 7 0.493729D+00 -0.306511 -0.705769 Vib (Bot) 8 0.445486D+00 -0.351165 -0.808588 Vib (Bot) 9 0.362672D+00 -0.440486 -1.014257 Vib (Bot) 10 0.332617D+00 -0.478056 -1.100764 Vib (Bot) 11 0.259826D+00 -0.585318 -1.347745 Vib (V=0) 0.209664D+03 2.321525 5.345509 Vib (V=0) 1 0.587174D+01 0.768767 1.770151 Vib (V=0) 2 0.276681D+01 0.441979 1.017695 Vib (V=0) 3 0.203492D+01 0.308547 0.710455 Vib (V=0) 4 0.163671D+01 0.213971 0.492686 Vib (V=0) 5 0.132425D+01 0.121968 0.280843 Vib (V=0) 6 0.126033D+01 0.100485 0.231375 Vib (V=0) 7 0.120269D+01 0.080152 0.184558 Vib (V=0) 8 0.116967D+01 0.068063 0.156722 Vib (V=0) 9 0.111768D+01 0.048318 0.111257 Vib (V=0) 10 0.110053D+01 0.041601 0.095790 Vib (V=0) 11 0.106348D+01 0.026729 0.061546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.928481D+06 5.967773 13.741305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054212 0.000005580 0.000040643 2 6 -0.000059137 0.000025767 -0.000047773 3 6 0.000075655 -0.000014315 0.000011759 4 6 -0.000022854 -0.000004968 0.000008777 5 6 -0.000021789 -0.000004373 0.000013432 6 6 -0.000022593 0.000010182 -0.000025649 7 1 0.000001052 0.000000616 0.000003141 8 17 0.000001699 -0.000004942 -0.000008061 9 1 0.000001202 -0.000000277 -0.000001932 10 1 -0.000014808 0.000018070 -0.000003720 11 1 0.000000121 -0.000020116 0.000005126 12 7 -0.000045254 -0.000042568 -0.000001973 13 8 0.000020031 0.000029810 0.000037165 14 8 0.000038128 0.000002691 -0.000040992 15 1 -0.000005664 -0.000001158 0.000010056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075655 RMS 0.000026082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058656 RMS 0.000015113 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 --- 0.00120 0.00410 0.00937 0.01212 0.01892 Eigenvalues --- 0.02072 0.02314 0.02821 0.03043 0.03123 Eigenvalues --- 0.03964 0.04631 0.07618 0.11001 0.11161 Eigenvalues --- 0.11723 0.12032 0.12648 0.16128 0.17548 Eigenvalues --- 0.17803 0.18958 0.19240 0.25685 0.27127 Eigenvalues --- 0.28817 0.30189 0.31588 0.35733 0.35805 Eigenvalues --- 0.36096 0.36251 0.36689 0.36878 0.40917 Eigenvalues --- 0.44850 0.52396 0.63138 0.82357 Angle between quadratic step and forces= 69.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039422 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76620 -0.00003 0.00000 -0.00012 -0.00012 2.76608 R2 2.76914 -0.00003 0.00000 -0.00013 -0.00013 2.76900 R3 3.02665 0.00000 0.00000 0.00043 0.00043 3.02708 R4 2.10291 -0.00000 0.00000 -0.00002 -0.00002 2.10288 R5 2.58085 0.00003 0.00000 0.00011 0.00011 2.58096 R6 2.04706 0.00001 0.00000 0.00001 0.00001 2.04707 R7 2.65541 -0.00003 0.00000 -0.00010 -0.00010 2.65531 R8 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R9 2.67231 0.00000 0.00000 0.00002 0.00002 2.67233 R10 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R11 2.58286 -0.00001 0.00000 -0.00002 -0.00002 2.58284 R12 3.25789 0.00000 0.00000 0.00003 0.00003 3.25792 R13 2.04689 -0.00000 0.00000 -0.00002 -0.00002 2.04687 R14 2.27428 -0.00001 0.00000 -0.00006 -0.00006 2.27422 R15 2.27339 0.00005 0.00000 0.00001 0.00001 2.27341 A1 2.06582 0.00003 0.00000 0.00014 0.00014 2.06596 A2 1.97524 -0.00001 0.00000 -0.00016 -0.00016 1.97508 A3 1.83447 -0.00001 0.00000 -0.00000 -0.00000 1.83447 A4 1.97545 -0.00001 0.00000 -0.00012 -0.00012 1.97533 A5 1.84188 0.00000 0.00000 0.00029 0.00029 1.84217 A6 1.72361 0.00001 0.00000 -0.00014 -0.00014 1.72347 A7 2.08657 -0.00001 0.00000 -0.00004 -0.00004 2.08652 A8 2.06178 0.00001 0.00000 0.00008 0.00008 2.06186 A9 2.13430 0.00000 0.00000 -0.00002 -0.00002 2.13428 A10 2.09043 -0.00000 0.00000 -0.00002 -0.00002 2.09041 A11 2.10753 -0.00001 0.00000 -0.00011 -0.00011 2.10742 A12 2.08454 0.00002 0.00000 0.00014 0.00014 2.08468 A13 2.14013 -0.00000 0.00000 -0.00002 -0.00002 2.14011 A14 2.08015 0.00000 0.00000 0.00003 0.00003 2.08018 A15 2.06248 0.00000 0.00000 -0.00002 -0.00002 2.06246 A16 2.08357 0.00001 0.00000 0.00007 0.00007 2.08364 A17 2.08210 0.00001 0.00000 0.00000 0.00000 2.08210 A18 2.11688 -0.00002 0.00000 -0.00007 -0.00007 2.11681 A19 2.08835 -0.00002 0.00000 -0.00007 -0.00007 2.08829 A20 2.06658 0.00001 0.00000 0.00008 0.00008 2.06666 A21 2.12773 0.00001 0.00000 -0.00001 -0.00001 2.12772 A22 2.00712 -0.00006 0.00000 -0.00020 -0.00020 2.00691 A23 2.01171 -0.00000 0.00000 -0.00003 -0.00003 2.01169 A24 2.26369 0.00006 0.00000 0.00023 0.00023 2.26392 D1 0.15981 0.00000 0.00000 -0.00023 -0.00023 0.15958 D2 -3.01625 0.00001 0.00000 0.00022 0.00022 -3.01603 D3 2.53119 -0.00001 0.00000 -0.00046 -0.00046 2.53073 D4 -0.64487 0.00000 0.00000 -0.00001 -0.00001 -0.64488 D5 -1.89004 -0.00001 0.00000 -0.00069 -0.00069 -1.89073 D6 1.21708 0.00000 0.00000 -0.00024 -0.00024 1.21684 D7 -0.16085 0.00000 0.00000 0.00063 0.00063 -0.16022 D8 3.01463 -0.00000 0.00000 0.00032 0.00032 3.01495 D9 -2.53214 0.00001 0.00000 0.00087 0.00087 -2.53127 D10 0.64334 0.00000 0.00000 0.00056 0.00056 0.64390 D11 1.88508 0.00000 0.00000 0.00093 0.00093 1.88601 D12 -1.22263 -0.00000 0.00000 0.00061 0.00061 -1.22201 D13 0.42012 -0.00001 0.00000 0.00005 0.00005 0.42017 D14 -2.75689 -0.00001 0.00000 0.00005 0.00005 -2.75685 D15 2.83216 0.00000 0.00000 -0.00005 -0.00005 2.83212 D16 -0.34485 0.00000 0.00000 -0.00005 -0.00005 -0.34490 D17 -1.51121 0.00000 0.00000 0.00017 0.00017 -1.51103 D18 1.59497 0.00000 0.00000 0.00018 0.00018 1.59514 D19 -0.08735 -0.00000 0.00000 -0.00018 -0.00018 -0.08753 D20 3.09411 -0.00001 0.00000 -0.00036 -0.00036 3.09375 D21 3.09020 -0.00001 0.00000 -0.00066 -0.00066 3.08954 D22 -0.01152 -0.00001 0.00000 -0.00083 -0.00083 -0.01236 D23 0.01266 0.00000 0.00000 0.00025 0.00025 0.01291 D24 -3.09690 0.00000 0.00000 0.00027 0.00027 -3.09664 D25 3.11491 0.00001 0.00000 0.00042 0.00042 3.11533 D26 0.00535 0.00001 0.00000 0.00043 0.00043 0.00578 D27 -0.01349 0.00000 0.00000 0.00014 0.00014 -0.01334 D28 -3.11728 0.00000 0.00000 0.00009 0.00009 -3.11720 D29 3.09638 0.00000 0.00000 0.00013 0.00013 3.09651 D30 -0.00742 0.00000 0.00000 0.00008 0.00008 -0.00734 D31 0.08898 -0.00001 0.00000 -0.00059 -0.00059 0.08839 D32 -3.08773 0.00000 0.00000 -0.00026 -0.00026 -3.08799 D33 -3.09118 -0.00001 0.00000 -0.00053 -0.00053 -3.09171 D34 0.01529 -0.00000 0.00000 -0.00020 -0.00020 0.01509 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-5.836340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4638 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4654 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6016 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1128 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4052 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0824 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4141 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3668 -DE/DX = 0.0 ! ! R12 R(5,8) 1.724 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2035 -DE/DX = 0.0 ! ! R15 R(12,14) 1.203 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3629 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.173 -DE/DX = 0.0 ! ! A3 A(2,1,15) 105.1075 -DE/DX = 0.0 ! ! A4 A(6,1,12) 113.1852 -DE/DX = 0.0 ! ! A5 A(6,1,15) 105.532 -DE/DX = 0.0 ! ! A6 A(12,1,15) 98.7556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5514 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.1312 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.2866 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.773 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7523 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.4356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6202 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1839 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1715 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3797 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.2955 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2884 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6539 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4065 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.91 -DE/DX = 0.0 ! ! A22 A(1,12,13) 114.9992 -DE/DX = -0.0001 ! ! A23 A(1,12,14) 115.2626 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.6999 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 9.1564 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.8187 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 145.0265 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -36.9486 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -108.2914 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 69.7334 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -9.216 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 172.7256 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -145.081 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 36.8606 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 108.0069 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -70.0515 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 24.0712 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) -157.9584 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 162.271 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -19.7585 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -86.5857 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 91.3848 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -5.0049 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.2795 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.0555 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.6601 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.7252 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -177.4394 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 178.4711 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.3065 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.7728 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -178.6072 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 177.4095 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -0.425 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 5.0981 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -176.9138 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.1119 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.8762 -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 0.202353D+01 0.514330D+01 0.171562D+02 x 0.113785D+00 0.289214D+00 0.964713D+00 y 0.109715D+01 0.278867D+01 0.930201D+01 z 0.169646D+01 0.431198D+01 0.143832D+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 0.100043D+03 0.148248D+02 0.164949D+02 aniso 0.741771D+02 0.109919D+02 0.122302D+02 xx 0.132121D+03 0.195784D+02 0.217839D+02 yx 0.206131D+02 0.305454D+01 0.339863D+01 yy 0.613380D+02 0.908935D+01 0.101133D+02 zx 0.293554D+01 0.435002D+00 0.484005D+00 zy 0.107265D+02 0.158950D+01 0.176856D+01 zz 0.106669D+03 0.158068D+02 0.175874D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.42092323 -0.29322871 0.07789339 6 -0.14501436 -1.85579512 2.28921619 6 1.73450748 -2.41559844 3.96694928 6 4.22762794 -1.65831013 3.45502261 6 4.89599102 -0.29324884 1.25703874 6 3.06942690 0.30169029 -0.46948198 1 3.50939881 1.26261187 -2.22242500 17 8.01740530 0.49481895 0.75748899 1 5.71944167 -2.18100980 4.76095046 1 1.33966377 -3.49813716 5.65702750 1 -2.07599344 -2.47779905 2.56286175 7 -1.15326028 -1.09334693 -2.38022893 8 -3.10374779 -2.18458608 -1.95935422 8 -0.24710636 -0.45163264 -4.36401562 1 -0.50375734 1.55594048 0.46229477 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.202353D+01 0.514330D+01 0.171562D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.202353D+01 0.514330D+01 0.171562D+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 0.100043D+03 0.148248D+02 0.164949D+02 aniso 0.741771D+02 0.109919D+02 0.122302D+02 xx 0.131029D+03 0.194166D+02 0.216038D+02 yx 0.155065D+02 0.229782D+01 0.255667D+01 yy 0.643905D+02 0.954169D+01 0.106166D+02 zx 0.149456D+02 0.221471D+01 0.246419D+01 zy -0.156124D+02 -0.231352D+01 -0.257414D+01 zz 0.104709D+03 0.155163D+02 0.172642D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Cl1N1O2(1+)\BESSELM AN\17-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C6H5O2NCl(+1) meta arenium nitration chlorobenz ene\\1,1\C,0.2272510864,-0.1117016179,0.1061644066\C,0.0077987908,-0.1 669157842,1.5523758951\C,1.0555241464,0.049096435,2.4013847174\C,2.350 6784701,0.2169928047,1.8828055566\C,2.6263690167,0.1873331999,0.496131 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job was punched. THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 41 minutes 21.4 seconds. Elapsed time: 0 days 0 hours 41 minutes 29.7 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 13:01:24 2024.