Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198784/Gau-1502509.inp" -scrdir="/scratch/webmo-1704971/198784/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1502510. 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; ---------------------------------- C6H4O2NCl ortho-chloronitrobenzene ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 Cl 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.76 B9 1.09 B10 1.52 B11 1.258 B12 1.48 B13 1.09 A1 120. A2 120. A3 119.99999 A4 119.99999 A5 120. A6 119.99999 A7 120. A8 120. A9 120. A10 119.99999 A11 120.00002 A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 30. D10 -150. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.52 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.76 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(11,12) 1.258 estimate D2E/DX2 ! ! R14 R(11,13) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(2,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 30.0 estimate D2E/DX2 ! ! D14 D(1,2,11,13) -150.0 estimate D2E/DX2 ! ! D15 D(3,2,11,12) -150.0 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 30.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D19 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 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= 73 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.991511 0.000000 2.304500 10 17 0 1.233653 0.000000 3.226750 11 7 0 -1.316359 0.000000 2.184500 12 8 0 -2.332839 -0.544730 1.681905 13 8 0 -1.402218 0.640859 3.515789 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454535 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454535 2.184034 1.090000 9 H 4.609000 4.087366 2.762955 1.760000 2.762955 10 Cl 3.454536 2.184034 1.090000 2.184034 3.454535 11 N 2.550459 1.520000 2.550459 3.859238 4.369000 12 O 2.927059 2.409383 3.636410 4.837807 5.115362 13 O 3.838969 2.598154 3.043068 4.444930 5.267322 14 H 1.090000 2.184034 3.454535 3.939000 3.454535 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 4.087366 4.946835 2.907976 0.000000 10 Cl 3.939000 5.029000 4.355242 2.907976 0.000000 11 N 3.859238 4.732519 5.459000 5.309226 2.754786 12 O 4.329962 5.015569 6.184713 6.378225 3.924683 13 O 5.023428 5.969929 6.330119 5.565090 2.728014 14 H 2.184034 2.514500 4.355242 5.699000 4.355242 11 12 13 14 11 N 0.000000 12 O 1.258000 0.000000 13 O 1.480000 2.373774 0.000000 14 H 2.754786 2.680448 4.136508 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.554858 1.667951 0.117801 2 6 0 -0.206415 0.467777 0.021654 3 6 0 0.455549 -0.790846 -0.061235 4 6 0 1.878787 -0.849295 -0.047977 5 6 0 2.640061 0.350879 0.048169 6 6 0 1.978097 1.609502 0.131059 7 1 0 2.560610 2.527852 0.204628 8 1 0 3.729097 0.306155 0.058314 9 1 0 2.696659 -2.404351 -0.150389 10 17 0 -0.126964 -1.709196 -0.134805 11 7 0 -1.725070 0.530145 0.007508 12 8 0 -2.308863 1.535488 -0.473153 13 8 0 -2.516945 -0.591885 0.559217 14 1 0 0.048336 2.631026 0.181227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9206654 1.1338753 0.7332287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 599.3408743529 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.53D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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. EnCoef did 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -895.677098378 A.U. after 20 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.9996 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56717 -19.19219 -19.15289 -14.55102 -10.27539 Alpha occ. eigenvalues -- -10.25960 -10.24486 -10.22790 -10.22690 -10.20978 Alpha occ. eigenvalues -- -9.53474 -7.29807 -7.28484 -7.27989 -1.17396 Alpha occ. eigenvalues -- -1.16022 -0.96262 -0.87625 -0.82335 -0.75151 Alpha occ. eigenvalues -- -0.71414 -0.68977 -0.62049 -0.59619 -0.56929 Alpha occ. eigenvalues -- -0.55347 -0.53340 -0.49975 -0.49193 -0.48708 Alpha occ. eigenvalues -- -0.43539 -0.41636 -0.37238 -0.35650 -0.33286 Alpha occ. eigenvalues -- -0.31435 -0.30617 -0.29015 -0.27355 -0.23987 Alpha virt. eigenvalues -- -0.13202 -0.08663 -0.06259 -0.04826 -0.00303 Alpha virt. eigenvalues -- 0.00890 0.01460 0.02675 0.03448 0.03701 Alpha virt. eigenvalues -- 0.05105 0.05767 0.06692 0.07173 0.07658 Alpha virt. eigenvalues -- 0.08529 0.09085 0.09295 0.10568 0.11640 Alpha virt. eigenvalues -- 0.12345 0.12534 0.12739 0.13923 0.14598 Alpha virt. eigenvalues -- 0.15535 0.16312 0.16542 0.16881 0.17425 Alpha virt. eigenvalues -- 0.17789 0.18661 0.18874 0.19848 0.20282 Alpha virt. eigenvalues -- 0.20816 0.21134 0.21968 0.22832 0.23880 Alpha virt. eigenvalues -- 0.24076 0.24890 0.25111 0.25576 0.26424 Alpha virt. eigenvalues -- 0.27384 0.28312 0.28755 0.30827 0.31515 Alpha virt. eigenvalues -- 0.31853 0.32833 0.34762 0.35776 0.38486 Alpha virt. eigenvalues -- 0.39334 0.39927 0.40932 0.43113 0.44062 Alpha virt. eigenvalues -- 0.44895 0.45903 0.47362 0.48013 0.48527 Alpha virt. eigenvalues -- 0.50365 0.51011 0.51452 0.52807 0.54875 Alpha virt. eigenvalues -- 0.56029 0.56573 0.57411 0.59554 0.60343 Alpha virt. eigenvalues -- 0.60894 0.62888 0.63373 0.64268 0.65177 Alpha virt. eigenvalues -- 0.65821 0.67951 0.69393 0.70679 0.72866 Alpha virt. eigenvalues -- 0.73339 0.75821 0.76339 0.77112 0.78882 Alpha virt. eigenvalues -- 0.79183 0.81375 0.82391 0.87452 0.87550 Alpha virt. eigenvalues -- 0.88644 0.90739 0.91613 0.94436 0.97752 Alpha virt. eigenvalues -- 0.99028 1.01689 1.03484 1.05965 1.08574 Alpha virt. eigenvalues -- 1.08844 1.09781 1.11088 1.13406 1.14274 Alpha virt. eigenvalues -- 1.15263 1.16238 1.16818 1.17572 1.20349 Alpha virt. eigenvalues -- 1.21073 1.22070 1.24072 1.25407 1.26298 Alpha virt. eigenvalues -- 1.28498 1.29467 1.30898 1.31662 1.36394 Alpha virt. eigenvalues -- 1.39130 1.41288 1.43228 1.46279 1.48494 Alpha virt. eigenvalues -- 1.50058 1.51754 1.53037 1.54700 1.57114 Alpha virt. eigenvalues -- 1.58916 1.63201 1.64367 1.66987 1.67912 Alpha virt. eigenvalues -- 1.69997 1.71283 1.72918 1.75168 1.77498 Alpha virt. eigenvalues -- 1.82339 1.83099 1.84318 1.85082 1.95338 Alpha virt. eigenvalues -- 1.98060 2.06961 2.09684 2.13405 2.17292 Alpha virt. eigenvalues -- 2.20998 2.23030 2.26237 2.31744 2.34924 Alpha virt. eigenvalues -- 2.38682 2.41038 2.44797 2.48027 2.52163 Alpha virt. eigenvalues -- 2.53493 2.53760 2.58968 2.60153 2.62190 Alpha virt. eigenvalues -- 2.65212 2.67307 2.68953 2.75438 2.78379 Alpha virt. eigenvalues -- 2.78490 2.79928 2.80821 2.84959 2.89584 Alpha virt. eigenvalues -- 2.97604 3.02547 3.04884 3.08972 3.11934 Alpha virt. eigenvalues -- 3.16023 3.17051 3.21545 3.25910 3.27203 Alpha virt. eigenvalues -- 3.29221 3.31653 3.38570 3.39186 3.40853 Alpha virt. eigenvalues -- 3.40924 3.42151 3.48141 3.48355 3.51699 Alpha virt. eigenvalues -- 3.52235 3.53084 3.53845 3.56840 3.57284 Alpha virt. eigenvalues -- 3.62023 3.65701 3.66792 3.70346 3.72352 Alpha virt. eigenvalues -- 3.75404 3.78560 3.83971 3.86500 3.87692 Alpha virt. eigenvalues -- 3.90423 3.97856 4.02556 4.14682 4.22783 Alpha virt. eigenvalues -- 4.27963 4.49321 4.52962 4.63466 4.65933 Alpha virt. eigenvalues -- 4.83590 4.88327 4.94832 4.98137 4.99311 Alpha virt. eigenvalues -- 5.01944 5.04738 5.05741 5.08876 5.27938 Alpha virt. eigenvalues -- 5.34403 5.69748 6.03630 6.71085 6.75997 Alpha virt. eigenvalues -- 6.77362 6.79792 6.89030 6.92354 6.93996 Alpha virt. eigenvalues -- 7.10090 7.22019 7.30474 10.40545 23.64680 Alpha virt. eigenvalues -- 23.87469 23.92599 23.97743 24.06465 24.36207 Alpha virt. eigenvalues -- 26.17134 27.09405 29.05056 35.43356 49.90270 Alpha virt. eigenvalues -- 49.93176 216.63028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.188714 2.306341 -6.823010 -4.883792 0.200236 -0.179855 2 C 2.306341 19.974331 -8.540721 -6.254201 -1.933761 -0.362881 3 C -6.823010 -8.540721 24.066276 1.411163 -0.214805 -1.157558 4 C -4.883792 -6.254201 1.411163 15.006152 0.496289 1.039669 5 C 0.200236 -1.933761 -0.214805 0.496289 6.819192 0.308037 6 C -0.179855 -0.362881 -1.157558 1.039669 0.308037 6.148277 7 H -0.059812 0.028678 -0.001527 0.019455 -0.062590 0.415779 8 H 0.019369 0.012187 0.050957 -0.029795 0.361499 -0.082266 9 H 0.009831 -0.001186 -0.005919 0.142458 0.106684 0.001309 10 Cl 1.231997 1.485963 -3.681182 -0.951947 0.093455 0.040333 11 N -0.393675 -0.022327 0.155587 0.281178 0.009406 0.040373 12 O -0.030875 -0.082793 0.107577 -0.042981 0.008510 0.042651 13 O 0.093013 -0.029350 -0.118691 0.063670 0.011973 -0.008308 14 H 0.411792 -0.133520 0.109299 0.007858 0.030693 -0.081049 7 8 9 10 11 12 1 C -0.059812 0.019369 0.009831 1.231997 -0.393675 -0.030875 2 C 0.028678 0.012187 -0.001186 1.485963 -0.022327 -0.082793 3 C -0.001527 0.050957 -0.005919 -3.681182 0.155587 0.107577 4 C 0.019455 -0.029795 0.142458 -0.951947 0.281178 -0.042981 5 C -0.062590 0.361499 0.106684 0.093455 0.009406 0.008510 6 C 0.415779 -0.082266 0.001309 0.040333 0.040373 0.042651 7 H 0.563273 -0.004758 -0.000125 0.000912 -0.000401 0.000104 8 H -0.004758 0.561432 -0.005393 0.001449 -0.000033 -0.000006 9 H -0.000125 -0.005393 0.621982 0.021327 0.000061 0.000015 10 Cl 0.000912 0.001449 0.021327 18.466378 -0.187886 0.007288 11 N -0.000401 -0.000033 0.000061 -0.187886 6.715164 0.268542 12 O 0.000104 -0.000006 0.000015 0.007288 0.268542 7.827708 13 O 0.000021 -0.000011 0.000036 -0.029667 0.203353 -0.035057 14 H -0.004251 -0.000294 0.000010 -0.004573 -0.003337 0.005311 13 14 1 C 0.093013 0.411792 2 C -0.029350 -0.133520 3 C -0.118691 0.109299 4 C 0.063670 0.007858 5 C 0.011973 0.030693 6 C -0.008308 -0.081049 7 H 0.000021 -0.004251 8 H -0.000011 -0.000294 9 H 0.000036 0.000010 10 Cl -0.029667 -0.004573 11 N 0.203353 -0.003337 12 O -0.035057 0.005311 13 O 8.078247 -0.000238 14 H -0.000238 0.528291 Mulliken charges: 1 1 C -0.090273 2 C -0.446761 3 C 0.642553 4 C -0.305178 5 C -0.234817 6 C -0.164510 7 H 0.105242 8 H 0.115663 9 H 0.108912 10 Cl 0.506153 11 N -0.066007 12 O -0.075995 13 O -0.228992 14 H 0.134008 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043735 2 C -0.446761 3 C 0.642553 4 C -0.196265 5 C -0.119153 6 C -0.059268 10 Cl 0.506153 11 N -0.066007 12 O -0.075995 13 O -0.228992 Electronic spatial extent (au): = 1472.2845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3361 Y= -0.5249 Z= -0.4223 Tot= 5.3785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8909 YY= -57.9883 ZZ= -65.6379 XY= 1.5150 XZ= 1.3539 YZ= 2.2928 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0519 YY= 6.8507 ZZ= -0.7988 XY= 1.5150 XZ= 1.3539 YZ= 2.2928 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.7042 YYY= -5.8945 ZZZ= -2.7298 XYY= 4.5961 XXY= -1.9950 XXZ= -2.8750 XZZ= -12.6591 YZZ= -5.1963 YYZ= 2.3387 XYZ= -2.5439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1175.2544 YYYY= -632.3809 ZZZZ= -92.3818 XXXY= 11.1647 XXXZ= 10.8687 YYYX= 9.5625 YYYZ= 5.5682 ZZZX= 1.7329 ZZZY= -2.5385 XXYY= -295.9562 XXZZ= -227.3107 YYZZ= -135.3872 XXYZ= 9.0519 YYXZ= -2.4685 ZZXY= -2.6488 N-N= 5.993408743529D+02 E-N=-3.311789798295D+03 KE= 8.960513158522D+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 0.016117367 -0.003472636 0.001081765 2 6 -0.046647503 0.002645796 -0.071606920 3 6 0.007482257 0.003669259 -1.795326360 4 6 0.071320709 -0.000049991 -0.084743544 5 6 -0.000872544 0.000043947 0.034495257 6 6 -0.017547225 0.000203642 0.021634209 7 1 -0.000621420 0.000477589 0.006206778 8 1 -0.004456615 -0.000017101 0.002048294 9 1 -0.080801867 0.000024018 -0.040832958 10 17 0.009164872 -0.002337537 1.959143707 11 7 -0.026396428 0.019185139 0.056479352 12 8 0.056741726 0.030903482 0.019948886 13 8 0.012317134 -0.051104469 -0.111982045 14 1 0.004199537 -0.000171139 0.003453578 ------------------------------------------------------------------- Cartesian Forces: Max 1.959143707 RMS 0.411612330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.959143659 RMS 0.248643979 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.06593 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22492 0.24485 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30367 0.34570 Eigenvalues --- 0.34813 0.34813 0.34813 0.38497 0.38661 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.80350 Eigenvalues --- 11.14761 RFO step: Lambda=-4.12769805D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.06216594 RMS(Int)= 0.00090692 Iteration 2 RMS(Cart)= 0.00203013 RMS(Int)= 0.00022087 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00022087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02407 0.00000 -0.02205 -0.02209 2.66982 R2 2.69191 -0.04335 0.00000 -0.04159 -0.04197 2.64994 R3 2.05980 -0.00536 0.00000 -0.00547 -0.00547 2.05433 R4 2.69191 0.06098 0.00000 0.05848 0.05881 2.75072 R5 2.87238 -0.05472 0.00000 -0.05924 -0.05924 2.81314 R6 2.69191 0.04538 0.00000 0.04349 0.04386 2.73578 R7 2.05980 1.95914 0.00000 0.13144 0.13144 2.19124 R8 2.69191 -0.04485 0.00000 -0.04230 -0.04226 2.64966 R9 3.32592 -0.09039 0.00000 -0.14645 -0.14645 3.17947 R10 2.69191 -0.02199 0.00000 -0.02208 -0.02242 2.66950 R11 2.05980 -0.00488 0.00000 -0.00498 -0.00498 2.05482 R12 2.05980 -0.00621 0.00000 -0.00633 -0.00633 2.05348 R13 2.37728 -0.06720 0.00000 -0.04285 -0.04285 2.33442 R14 2.79680 -0.12357 0.00000 -0.12636 -0.12636 2.67044 A1 2.09439 0.00653 0.00000 0.00662 0.00618 2.10058 A2 2.09440 -0.00418 0.00000 -0.00455 -0.00433 2.09006 A3 2.09440 -0.00235 0.00000 -0.00207 -0.00185 2.09255 A4 2.09440 0.03029 0.00000 0.03758 0.03788 2.13228 A5 2.09440 -0.03011 0.00000 -0.03630 -0.03645 2.05795 A6 2.09439 -0.00018 0.00000 -0.00129 -0.00144 2.09296 A7 2.09440 -0.08239 0.00000 -0.09337 -0.09260 2.00180 A8 2.09439 0.05063 0.00000 0.05773 0.05734 2.15174 A9 2.09440 0.03175 0.00000 0.03564 0.03525 2.12965 A10 2.09439 0.03859 0.00000 0.04780 0.04823 2.14262 A11 2.09440 -0.02767 0.00000 -0.03525 -0.03546 2.05894 A12 2.09440 -0.01092 0.00000 -0.01256 -0.01277 2.08163 A13 2.09440 0.00591 0.00000 0.00412 0.00381 2.09820 A14 2.09440 -0.00249 0.00000 -0.00143 -0.00127 2.09313 A15 2.09439 -0.00342 0.00000 -0.00269 -0.00254 2.09186 A16 2.09440 0.00107 0.00000 -0.00276 -0.00350 2.09089 A17 2.09440 -0.00117 0.00000 0.00051 0.00088 2.09528 A18 2.09439 0.00011 0.00000 0.00225 0.00262 2.09701 A19 2.09439 -0.00494 0.00000 -0.00578 -0.00580 2.08860 A20 2.09440 -0.00540 0.00000 -0.00631 -0.00633 2.08807 A21 2.09439 0.01034 0.00000 0.01210 0.01208 2.10648 D1 0.00000 -0.00079 0.00000 -0.00143 -0.00144 -0.00144 D2 3.14159 -0.00070 0.00000 -0.00126 -0.00127 3.14032 D3 3.14159 -0.00021 0.00000 -0.00039 -0.00040 3.14119 D4 -0.00000 -0.00012 0.00000 -0.00022 -0.00023 -0.00023 D5 -0.00000 0.00053 0.00000 0.00096 0.00094 0.00094 D6 3.14159 0.00060 0.00000 0.00107 0.00107 -3.14053 D7 3.14159 -0.00005 0.00000 -0.00009 -0.00010 3.14149 D8 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 D9 -0.00000 0.00048 0.00000 0.00086 0.00085 0.00085 D10 3.14159 0.00136 0.00000 0.00245 0.00246 -3.13913 D11 3.14159 0.00039 0.00000 0.00069 0.00068 -3.14091 D12 -0.00000 0.00127 0.00000 0.00229 0.00229 0.00229 D13 0.52360 -0.00410 0.00000 -0.00766 -0.00766 0.51594 D14 -2.61799 0.00135 0.00000 0.00253 0.00253 -2.61547 D15 -2.61799 -0.00401 0.00000 -0.00749 -0.00749 -2.62549 D16 0.52360 0.00144 0.00000 0.00269 0.00269 0.52629 D17 0.00000 0.00010 0.00000 0.00018 0.00019 0.00019 D18 3.14159 0.00012 0.00000 0.00022 0.00022 -3.14137 D19 3.14159 -0.00078 0.00000 -0.00141 -0.00140 3.14019 D20 -0.00000 -0.00076 0.00000 -0.00137 -0.00136 -0.00136 D21 -0.00000 -0.00036 0.00000 -0.00066 -0.00065 -0.00065 D22 3.14159 -0.00016 0.00000 -0.00029 -0.00029 3.14130 D23 3.14159 -0.00038 0.00000 -0.00069 -0.00069 3.14091 D24 0.00000 -0.00018 0.00000 -0.00033 -0.00033 -0.00033 D25 0.00000 0.00005 0.00000 0.00008 0.00008 0.00008 D26 3.14159 -0.00002 0.00000 -0.00003 -0.00004 3.14155 D27 3.14159 -0.00015 0.00000 -0.00028 -0.00028 3.14132 D28 -0.00000 -0.00022 0.00000 -0.00040 -0.00040 -0.00040 Item Value Threshold Converged? Maximum Force 1.959144 0.000450 NO RMS Force 0.248644 0.000300 NO Maximum Displacement 0.261899 0.001800 NO RMS Displacement 0.062058 0.001200 NO Predicted change in Energy=-2.145814D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008557 -0.000054 0.024686 2 6 0 0.015847 0.001350 1.437475 3 6 0 1.251961 0.000683 2.206141 4 6 0 2.460155 -0.000397 1.408562 5 6 0 2.443824 -0.000553 0.006519 6 6 0 1.214946 -0.000430 -0.690188 7 1 0 1.203583 -0.000509 -1.776781 8 1 0 3.379817 -0.001106 -0.546907 9 1 0 3.937346 -0.001555 2.213990 10 17 0 1.280505 -0.000576 3.365341 11 7 0 -1.296017 0.003356 2.141104 12 8 0 -2.276686 -0.525761 1.607859 13 8 0 -1.409187 0.621547 3.406798 14 1 0 -0.938023 0.000135 -0.509906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412809 0.000000 3 C 2.510936 1.455619 0.000000 4 C 2.815217 2.444480 1.447710 0.000000 5 C 2.435334 2.818282 2.501774 1.402138 0.000000 6 C 1.402290 2.442292 2.896565 2.440347 1.412636 7 H 2.161797 3.426684 3.983215 3.424234 2.172178 8 H 3.419374 3.905647 3.479518 2.160935 1.087366 9 H 4.497604 3.997642 2.685398 1.682502 2.665247 10 Cl 3.574609 2.305652 1.159553 2.284854 3.554574 11 N 2.486192 1.488652 2.548810 3.826939 4.306144 12 O 2.829336 2.358513 3.617518 4.770051 5.012320 13 O 3.719552 2.508704 2.984754 4.399041 5.176349 14 H 1.087107 2.168447 3.488974 3.902324 3.421050 6 7 8 9 10 6 C 0.000000 7 H 1.086652 0.000000 8 H 2.169608 2.499718 0.000000 9 H 3.980668 4.837325 2.816628 0.000000 10 Cl 4.056059 5.142697 4.439910 2.895586 0.000000 11 N 3.784331 4.647347 5.393408 5.233874 2.852585 12 O 4.212895 4.883027 6.075715 6.265492 4.002271 13 O 4.904917 5.838065 6.241317 5.513299 2.761014 14 H 2.160504 2.488262 4.317999 5.584697 4.465356 11 12 13 14 11 N 0.000000 12 O 1.235324 0.000000 13 O 1.413134 2.303270 0.000000 14 H 2.675074 2.559983 3.993584 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.534324 1.668316 0.102430 2 6 0 -0.206925 0.468515 0.018432 3 6 0 0.435275 -0.835651 -0.056127 4 6 0 1.882388 -0.799276 -0.035982 5 6 0 2.610263 0.396131 0.048815 6 6 0 1.936142 1.635594 0.118329 7 1 0 2.501348 2.561357 0.184060 8 1 0 3.697243 0.369728 0.060816 9 1 0 2.709699 -2.261992 -0.118615 10 17 0 -0.153747 -1.831871 -0.127956 11 7 0 -1.692311 0.566419 0.007186 12 8 0 -2.235395 1.569611 -0.466833 13 8 0 -2.466003 -0.484021 0.550254 14 1 0 0.013967 2.621294 0.155944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8109715 1.1754504 0.7321122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.4337701508 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.58D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004548 0.000244 0.002024 Ang= 0.57 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) = -895.946934358 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0006 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 0.010540003 -0.002941011 0.002139582 2 6 -0.018458662 0.003408280 -0.031502963 3 6 -0.026392020 0.004741456 -1.277740567 4 6 0.061750643 -0.000578920 -0.028305693 5 6 0.000973016 -0.000089297 0.023502313 6 6 -0.010066052 0.000230105 0.011815102 7 1 -0.000135732 0.000473215 0.003633007 8 1 -0.002604314 0.000070571 0.001950326 9 1 -0.083103379 0.000010767 -0.040555772 10 17 0.037446366 -0.002974896 1.354668333 11 7 -0.019284980 0.028107501 0.065686680 12 8 0.030924755 0.016466703 0.010669776 13 8 0.016168583 -0.046731284 -0.099689081 14 1 0.002241772 -0.000193191 0.003728957 ------------------------------------------------------------------- Cartesian Forces: Max 1.354668333 RMS 0.288862734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.355182099 RMS 0.172159832 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-01 DEPred=-2.15D-01 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0071D-01 Trust test= 1.26D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11333523 RMS(Int)= 0.01634958 Iteration 2 RMS(Cart)= 0.01837570 RMS(Int)= 0.00133241 Iteration 3 RMS(Cart)= 0.00008342 RMS(Int)= 0.00133158 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66982 -0.01660 -0.04419 0.00000 -0.04447 2.62535 R2 2.64994 -0.02524 -0.08394 0.00000 -0.08621 2.56373 R3 2.05433 -0.00379 -0.01093 0.00000 -0.01093 2.04340 R4 2.75072 0.02086 0.11761 0.00000 0.11943 2.87015 R5 2.81314 -0.03554 -0.11848 0.00000 -0.11848 2.69466 R6 2.73578 0.01280 0.08772 0.00000 0.08983 2.82560 R7 2.19124 1.35518 0.26287 0.00000 0.26287 2.45411 R8 2.64966 -0.03025 -0.08452 0.00000 -0.08426 2.56540 R9 3.17947 -0.09238 -0.29290 0.00000 -0.29290 2.88657 R10 2.66950 -0.01339 -0.04484 0.00000 -0.04684 2.62265 R11 2.05482 -0.00323 -0.00996 0.00000 -0.00996 2.04487 R12 2.05348 -0.00363 -0.01265 0.00000 -0.01265 2.04082 R13 2.33442 -0.03621 -0.08570 0.00000 -0.08570 2.24872 R14 2.67044 -0.11103 -0.25272 0.00000 -0.25272 2.41772 A1 2.10058 0.00282 0.01236 0.00000 0.00968 2.11026 A2 2.09006 -0.00361 -0.00867 0.00000 -0.00733 2.08273 A3 2.09255 0.00079 -0.00370 0.00000 -0.00236 2.09019 A4 2.13228 0.01756 0.07577 0.00000 0.07742 2.20970 A5 2.05795 -0.01623 -0.07290 0.00000 -0.07372 1.98422 A6 2.09296 -0.00133 -0.00287 0.00000 -0.00370 2.08926 A7 2.00180 -0.04309 -0.18520 0.00000 -0.18028 1.82152 A8 2.15174 0.02603 0.11469 0.00000 0.11223 2.26397 A9 2.12965 0.01707 0.07050 0.00000 0.06804 2.19769 A10 2.14262 0.02472 0.09645 0.00000 0.09885 2.24147 A11 2.05894 -0.01900 -0.07091 0.00000 -0.07211 1.98682 A12 2.08163 -0.00572 -0.02554 0.00000 -0.02673 2.05489 A13 2.09820 0.00104 0.00762 0.00000 0.00577 2.10398 A14 2.09313 -0.00088 -0.00254 0.00000 -0.00162 2.09151 A15 2.09186 -0.00016 -0.00508 0.00000 -0.00415 2.08770 A16 2.09089 -0.00305 -0.00701 0.00000 -0.01145 2.07944 A17 2.09528 0.00135 0.00177 0.00000 0.00399 2.09927 A18 2.09701 0.00170 0.00524 0.00000 0.00746 2.10447 A19 2.08860 -0.00096 -0.01159 0.00000 -0.01169 2.07691 A20 2.08807 -0.00956 -0.01266 0.00000 -0.01275 2.07531 A21 2.10648 0.01050 0.02416 0.00000 0.02407 2.13054 D1 -0.00144 -0.00059 -0.00288 0.00000 -0.00293 -0.00437 D2 3.14032 -0.00036 -0.00254 0.00000 -0.00255 3.13777 D3 3.14119 -0.00018 -0.00080 0.00000 -0.00087 3.14032 D4 -0.00023 0.00006 -0.00046 0.00000 -0.00050 -0.00073 D5 0.00094 0.00054 0.00189 0.00000 0.00179 0.00273 D6 -3.14053 0.00052 0.00213 0.00000 0.00207 -3.13846 D7 3.14149 0.00012 -0.00020 0.00000 -0.00028 3.14122 D8 0.00002 0.00010 0.00005 0.00000 0.00000 0.00003 D9 0.00085 0.00015 0.00170 0.00000 0.00168 0.00253 D10 -3.13913 0.00099 0.00492 0.00000 0.00501 -3.13412 D11 -3.14091 -0.00009 0.00136 0.00000 0.00128 -3.13964 D12 0.00229 0.00075 0.00458 0.00000 0.00461 0.00690 D13 0.51594 -0.00268 -0.01532 0.00000 -0.01532 0.50062 D14 -2.61547 -0.00009 0.00505 0.00000 0.00505 -2.61042 D15 -2.62549 -0.00246 -0.01499 0.00000 -0.01498 -2.64047 D16 0.52629 0.00013 0.00538 0.00000 0.00538 0.53167 D17 0.00019 0.00033 0.00037 0.00000 0.00040 0.00058 D18 -3.14137 0.00025 0.00044 0.00000 0.00044 -3.14093 D19 3.14019 -0.00049 -0.00280 0.00000 -0.00271 3.13748 D20 -0.00136 -0.00057 -0.00273 0.00000 -0.00267 -0.00403 D21 -0.00065 -0.00037 -0.00130 0.00000 -0.00127 -0.00192 D22 3.14130 -0.00027 -0.00059 0.00000 -0.00061 3.14069 D23 3.14091 -0.00028 -0.00137 0.00000 -0.00131 3.13959 D24 -0.00033 -0.00019 -0.00066 0.00000 -0.00066 -0.00098 D25 0.00008 -0.00009 0.00016 0.00000 0.00011 0.00019 D26 3.14155 -0.00006 -0.00009 0.00000 -0.00017 3.14138 D27 3.14132 -0.00018 -0.00055 0.00000 -0.00055 3.14077 D28 -0.00040 -0.00016 -0.00080 0.00000 -0.00083 -0.00123 Item Value Threshold Converged? Maximum Force 1.355182 0.000450 NO RMS Force 0.172160 0.000300 NO Maximum Displacement 0.511341 0.001800 NO RMS Displacement 0.123780 0.001200 NO Predicted change in Energy=-2.548834D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025141 0.000173 0.068430 2 6 0 0.050576 0.004207 1.457467 3 6 0 1.286178 0.002341 2.340698 4 6 0 2.430308 -0.001013 1.378038 5 6 0 2.391216 -0.001546 0.021050 6 6 0 1.176191 -0.001063 -0.649647 7 1 0 1.144557 -0.001286 -1.729140 8 1 0 3.314006 -0.003306 -0.544097 9 1 0 3.802203 -0.004295 2.049726 10 17 0 1.380334 -0.001618 3.635931 11 7 0 -1.244528 0.009978 2.054141 12 8 0 -2.152085 -0.488506 1.467719 13 8 0 -1.400381 0.581152 3.188310 14 1 0 -0.927088 0.000911 -0.443931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389276 0.000000 3 C 2.598734 1.518819 0.000000 4 C 2.738595 2.381063 1.495245 0.000000 5 C 2.366549 2.746256 2.569414 1.357552 0.000000 6 C 1.356669 2.388926 2.992368 2.384181 1.387847 7 H 2.117629 3.369168 4.072303 3.362695 2.148796 8 H 3.345419 3.828353 3.526210 2.115545 1.082098 9 H 4.265179 3.798098 2.532803 1.527505 2.471117 10 Cl 3.816231 2.552253 1.298658 2.490086 3.753565 11 N 2.356948 1.425955 2.546889 3.736530 4.165600 12 O 2.633843 2.257119 3.581155 4.609123 4.792865 13 O 3.478980 2.331085 2.875947 4.276702 4.974663 14 H 1.081321 2.138025 3.557064 3.819906 3.350724 6 7 8 9 10 6 C 0.000000 7 H 1.079957 0.000000 8 H 2.140420 2.472011 0.000000 9 H 3.765975 4.619840 2.639367 0.000000 10 Cl 4.290438 5.370250 4.605619 2.895083 0.000000 11 N 3.629114 4.474491 5.247023 5.046753 3.064652 12 O 3.974702 4.617915 5.844738 6.002228 4.173270 13 O 4.659142 5.567518 6.041349 5.357798 2.876171 14 H 2.113316 2.437926 4.242279 5.346452 4.687161 11 12 13 14 11 N 0.000000 12 O 1.189973 0.000000 13 O 1.279402 2.160939 0.000000 14 H 2.518176 2.322617 3.708619 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.526082 1.662918 0.076086 2 6 0 -0.196581 0.478031 0.013724 3 6 0 0.373526 -0.928483 -0.045499 4 6 0 1.855228 -0.729687 -0.017263 5 6 0 2.549138 0.435334 0.047241 6 6 0 1.882576 1.651706 0.094717 7 1 0 2.434132 2.578765 0.146237 8 1 0 3.631003 0.417502 0.060907 9 1 0 2.653745 -2.030805 -0.069530 10 17 0 -0.240748 -2.070729 -0.112236 11 7 0 -1.609735 0.668560 0.007188 12 8 0 -2.054357 1.672516 -0.451527 13 8 0 -2.357445 -0.230879 0.525655 14 1 0 -0.003427 2.604997 0.113022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6019105 1.2752755 0.7271836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 593.4723141806 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.63D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.007882 0.000264 0.013316 Ang= 1.77 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) = -896.247917316 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0016 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 -0.005046753 -0.001595130 0.003526026 2 6 0.028273778 0.002027353 0.027770345 3 6 -0.045764292 0.004871090 -0.679414462 4 6 0.064763203 -0.001096239 0.078244099 5 6 0.007188120 -0.000331835 -0.004173701 6 6 0.007832963 0.000398482 -0.014813672 7 1 0.000684698 0.000499994 -0.001738196 8 1 0.001303571 0.000150243 0.001377626 9 1 -0.083859758 0.000047515 -0.038967657 10 17 0.042612314 -0.002450098 0.613780704 11 7 0.003557909 0.034857527 0.064967655 12 8 -0.035130084 -0.021114435 -0.024221308 13 8 0.014646189 -0.015994026 -0.030398642 14 1 -0.001061857 -0.000270442 0.004061183 ------------------------------------------------------------------- Cartesian Forces: Max 0.679414462 RMS 0.144109673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.615259525 RMS 0.079305597 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.567 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.94577. Iteration 1 RMS(Cart)= 0.10845061 RMS(Int)= 0.01306341 Iteration 2 RMS(Cart)= 0.01466744 RMS(Int)= 0.00163319 Iteration 3 RMS(Cart)= 0.00006021 RMS(Int)= 0.00163278 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00495 -0.04206 0.00000 -0.04244 2.58291 R2 2.56373 0.02129 -0.08154 0.00000 -0.08430 2.47943 R3 2.04340 -0.00099 -0.01034 0.00000 -0.01034 2.03306 R4 2.87015 -0.03738 0.11295 0.00000 0.11498 2.98513 R5 2.69466 0.01969 -0.11205 0.00000 -0.11205 2.58261 R6 2.82560 -0.03574 0.08496 0.00000 0.08738 2.91298 R7 2.45411 0.61526 0.24861 0.00000 0.24861 2.70272 R8 2.56540 0.00661 -0.07969 0.00000 -0.07932 2.48609 R9 2.88657 -0.09245 -0.27702 0.00000 -0.27702 2.60955 R10 2.62265 0.00940 -0.04430 0.00000 -0.04670 2.57595 R11 2.04487 0.00039 -0.00942 0.00000 -0.00942 2.03545 R12 2.04082 0.00172 -0.01197 0.00000 -0.01197 2.02886 R13 2.24872 0.04757 -0.08105 0.00000 -0.08105 2.16767 R14 2.41772 -0.03587 -0.23901 0.00000 -0.23901 2.17871 A1 2.11026 -0.00092 0.00915 0.00000 0.00581 2.11606 A2 2.08273 -0.00371 -0.00693 0.00000 -0.00526 2.07748 A3 2.09019 0.00463 -0.00223 0.00000 -0.00056 2.08964 A4 2.20970 -0.00893 0.07322 0.00000 0.07505 2.28475 A5 1.98422 0.01751 -0.06973 0.00000 -0.07064 1.91358 A6 2.08926 -0.00858 -0.00350 0.00000 -0.00441 2.08485 A7 1.82152 0.02453 -0.17050 0.00000 -0.16419 1.65733 A8 2.26397 -0.01472 0.10614 0.00000 0.10298 2.36694 A9 2.19769 -0.00981 0.06435 0.00000 0.06119 2.25888 A10 2.24147 -0.00268 0.09349 0.00000 0.09627 2.33774 A11 1.98682 -0.00137 -0.06820 0.00000 -0.06960 1.91723 A12 2.05489 0.00405 -0.02529 0.00000 -0.02668 2.02821 A13 2.10398 -0.00584 0.00546 0.00000 0.00326 2.10724 A14 2.09151 0.00102 -0.00153 0.00000 -0.00043 2.09108 A15 2.08770 0.00482 -0.00393 0.00000 -0.00283 2.08487 A16 2.07944 -0.00616 -0.01083 0.00000 -0.01621 2.06323 A17 2.09927 0.00383 0.00377 0.00000 0.00647 2.10574 A18 2.10447 0.00233 0.00705 0.00000 0.00975 2.11422 A19 2.07691 0.00572 -0.01105 0.00000 -0.01118 2.06573 A20 2.07531 -0.01489 -0.01206 0.00000 -0.01219 2.06313 A21 2.13054 0.00927 0.02276 0.00000 0.02264 2.15318 D1 -0.00437 -0.00012 -0.00277 0.00000 -0.00281 -0.00717 D2 3.13777 -0.00018 -0.00241 0.00000 -0.00239 3.13538 D3 3.14032 0.00006 -0.00083 0.00000 -0.00093 3.13939 D4 -0.00073 0.00000 -0.00047 0.00000 -0.00051 -0.00124 D5 0.00273 0.00056 0.00169 0.00000 0.00155 0.00428 D6 -3.13846 0.00039 0.00195 0.00000 0.00185 -3.13661 D7 3.14122 0.00036 -0.00026 0.00000 -0.00035 3.14086 D8 0.00003 0.00020 0.00000 0.00000 -0.00005 -0.00003 D9 0.00253 -0.00041 0.00159 0.00000 0.00158 0.00411 D10 -3.13412 0.00031 0.00474 0.00000 0.00491 -3.12921 D11 -3.13964 -0.00034 0.00121 0.00000 0.00112 -3.13852 D12 0.00690 0.00038 0.00436 0.00000 0.00445 0.01135 D13 0.50062 0.00081 -0.01449 0.00000 -0.01449 0.48613 D14 -2.61042 -0.00279 0.00477 0.00000 0.00476 -2.60566 D15 -2.64047 0.00076 -0.01417 0.00000 -0.01416 -2.65463 D16 0.53167 -0.00284 0.00509 0.00000 0.00509 0.53677 D17 0.00058 0.00064 0.00038 0.00000 0.00041 0.00100 D18 -3.14093 0.00042 0.00042 0.00000 0.00041 -3.14052 D19 3.13748 -0.00007 -0.00256 0.00000 -0.00239 3.13510 D20 -0.00403 -0.00029 -0.00252 0.00000 -0.00239 -0.00642 D21 -0.00192 -0.00032 -0.00120 0.00000 -0.00114 -0.00306 D22 3.14069 -0.00042 -0.00057 0.00000 -0.00061 3.14008 D23 3.13959 -0.00008 -0.00124 0.00000 -0.00114 3.13845 D24 -0.00098 -0.00019 -0.00062 0.00000 -0.00061 -0.00159 D25 0.00019 -0.00036 0.00010 0.00000 0.00002 0.00020 D26 3.14138 -0.00020 -0.00016 0.00000 -0.00029 3.14109 D27 3.14077 -0.00026 -0.00052 0.00000 -0.00051 3.14026 D28 -0.00123 -0.00009 -0.00078 0.00000 -0.00082 -0.00204 Item Value Threshold Converged? Maximum Force 0.615260 0.000450 NO RMS Force 0.079306 0.000300 NO Maximum Displacement 0.465973 0.001800 NO RMS Displacement 0.117282 0.001200 NO Predicted change in Energy=-3.972800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040157 0.000726 0.102974 2 6 0 0.086887 0.007088 1.468977 3 6 0 1.315409 0.004358 2.461982 4 6 0 2.384389 -0.001317 1.351386 5 6 0 2.335012 -0.002394 0.036734 6 6 0 1.138030 -0.001483 -0.615471 7 1 0 1.090246 -0.001890 -1.688032 8 1 0 3.248844 -0.005458 -0.533423 9 1 0 3.645343 -0.006271 1.914317 10 17 0 1.481464 -0.002139 3.882513 11 7 0 -1.183785 0.016126 1.972032 12 8 0 -2.021342 -0.454175 1.345045 13 8 0 -1.366214 0.540786 2.982318 14 1 0 -0.917814 0.002170 -0.386657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366818 0.000000 3 C 2.681642 1.579662 0.000000 4 C 2.655929 2.300524 1.541484 0.000000 5 C 2.295813 2.665610 2.630868 1.315580 0.000000 6 C 1.312056 2.334502 3.082567 2.328506 1.363135 7 H 2.076149 3.312630 4.156122 3.303463 2.127030 8 H 3.271194 3.742691 3.565209 2.073597 1.077115 9 H 4.034648 3.586239 2.393458 1.380913 2.289608 10 Cl 4.045034 2.787487 1.430219 2.687356 3.939361 11 N 2.234200 1.366658 2.546795 3.621791 4.015925 12 O 2.449378 2.161655 3.548480 4.428948 4.570952 13 O 3.249642 2.164841 2.783812 4.125632 4.761364 14 H 1.075849 2.110173 3.619674 3.731669 3.280268 6 7 8 9 10 6 C 0.000000 7 H 1.073624 0.000000 8 H 2.112412 2.447995 0.000000 9 H 3.561808 4.416498 2.479646 0.000000 10 Cl 4.511077 5.584266 4.756484 2.925096 0.000000 11 N 3.476536 4.309015 5.091755 4.829525 3.279303 12 O 3.745689 4.368764 5.612918 5.712793 4.348877 13 O 4.416943 5.304796 5.827313 5.153213 3.035521 14 H 2.068542 2.392885 4.169249 5.110476 4.897181 11 12 13 14 11 N 0.000000 12 O 1.147082 0.000000 13 O 1.152921 2.024797 0.000000 14 H 2.373678 2.103525 3.441100 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.846674 1.522762 0.056532 2 6 0 -0.079746 0.518830 0.011182 3 6 0 0.096765 -1.050241 -0.035637 4 6 0 1.637474 -1.011952 -0.005295 5 6 0 2.525822 -0.042820 0.043416 6 6 0 2.132402 1.261915 0.075409 7 1 0 2.851816 2.057838 0.115662 8 1 0 3.576481 -0.279699 0.056855 9 1 0 2.139203 -2.298070 -0.038314 10 17 0 -0.782780 -2.176392 -0.096539 11 7 0 -1.337261 1.053997 0.008183 12 8 0 -1.482051 2.102643 -0.433601 13 8 0 -2.188552 0.448069 0.495402 14 1 0 0.509077 2.543961 0.081633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4262549 1.3918793 0.7193267 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.2903857562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.59D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993431 0.005956 -0.000578 0.114272 Ang= 13.14 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) = -896.311686247 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0012 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 -0.025800308 0.000554835 0.003666599 2 6 0.071965931 -0.003007201 0.060557087 3 6 -0.044412578 0.004022177 -0.417675821 4 6 0.084712695 -0.001430004 0.169591709 5 6 0.016715572 -0.000549745 -0.038742645 6 6 0.030007327 0.000699958 -0.050607716 7 1 0.001273945 0.000548662 -0.007092363 8 1 0.005286598 0.000197006 0.000397081 9 1 -0.075866121 0.000063456 -0.034804598 10 17 0.025785270 -0.001386252 0.254310518 11 7 0.046616286 0.003217662 -0.000267319 12 8 -0.118995275 -0.071042676 -0.082476451 13 8 -0.014850879 0.068229772 0.139581734 14 1 -0.002438462 -0.000117650 0.003562186 ------------------------------------------------------------------- Cartesian Forces: Max 0.417675821 RMS 0.091562790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.255587933 RMS 0.052096852 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00248 0.01397 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.06399 0.15995 0.16000 0.16000 Eigenvalues --- 0.16004 0.21995 0.22311 0.24286 0.24967 Eigenvalues --- 0.24999 0.25000 0.25460 0.30907 0.34781 Eigenvalues --- 0.34813 0.34813 0.36787 0.37729 0.41229 Eigenvalues --- 0.41318 0.41790 0.41790 0.57474 0.92156 Eigenvalues --- 1.66589 RFO step: Lambda=-1.70949984D-01 EMin= 2.30048183D-03 Quartic linear search produced a step of -0.17560. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.09968124 RMS(Int)= 0.01754931 Iteration 2 RMS(Cart)= 0.01883551 RMS(Int)= 0.00026055 Iteration 3 RMS(Cart)= 0.00002429 RMS(Int)= 0.00025987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58291 0.03626 0.00745 0.02925 0.03672 2.61963 R2 2.47943 0.08060 0.01480 0.07804 0.09248 2.57191 R3 2.03306 0.00055 0.00182 -0.00353 -0.00172 2.03134 R4 2.98513 -0.06841 -0.02019 -0.05611 -0.07595 2.90918 R5 2.58261 0.10203 0.01968 0.12608 0.14575 2.72836 R6 2.91298 -0.06358 -0.01534 -0.05950 -0.07454 2.83845 R7 2.70272 0.25559 -0.04366 0.16755 0.12390 2.82662 R8 2.48609 0.05168 0.01393 0.03566 0.04957 2.53566 R9 2.60955 -0.08346 0.04864 -0.37887 -0.33023 2.27932 R10 2.57595 0.03750 0.00820 0.03600 0.04382 2.61977 R11 2.03545 0.00427 0.00165 0.00264 0.00429 2.03974 R12 2.02886 0.00703 0.00210 0.00608 0.00818 2.03704 R13 2.16767 0.16109 0.01423 0.09342 0.10765 2.27532 R14 2.17871 0.15571 0.04197 0.11784 0.15981 2.33852 A1 2.11606 -0.00019 -0.00102 0.00703 0.00565 2.12171 A2 2.07748 -0.00426 0.00092 -0.01634 -0.01524 2.06224 A3 2.08964 0.00445 0.00010 0.00931 0.00958 2.09922 A4 2.28475 -0.03822 -0.01318 -0.05166 -0.06445 2.22029 A5 1.91358 0.06100 0.01240 0.09420 0.10641 2.02000 A6 2.08485 -0.02278 0.00077 -0.04254 -0.04196 2.04289 A7 1.65733 0.08027 0.02883 0.08420 0.11389 1.77122 A8 2.36694 -0.04543 -0.01808 -0.04551 -0.06403 2.30291 A9 2.25888 -0.03485 -0.01075 -0.03871 -0.04989 2.20899 A10 2.33774 -0.02829 -0.01691 -0.02660 -0.04321 2.29453 A11 1.91723 0.01526 0.01222 0.00835 0.02042 1.93765 A12 2.02821 0.01303 0.00468 0.01825 0.02279 2.05100 A13 2.10724 -0.01016 -0.00057 -0.01190 -0.01290 2.09433 A14 2.09108 0.00189 0.00008 -0.00196 -0.00167 2.08941 A15 2.08487 0.00827 0.00050 0.01386 0.01457 2.09945 A16 2.06323 -0.00342 0.00285 -0.00106 0.00101 2.06425 A17 2.10574 0.00332 -0.00114 0.00412 0.00337 2.10910 A18 2.11422 0.00010 -0.00171 -0.00306 -0.00438 2.10983 A19 2.06573 0.01215 0.00196 0.02077 0.02226 2.08799 A20 2.06313 -0.01566 0.00214 -0.03793 -0.03627 2.02686 A21 2.15318 0.00404 -0.00397 0.01958 0.01514 2.16831 D1 -0.00717 0.00046 0.00049 0.00156 0.00194 -0.00524 D2 3.13538 -0.00047 0.00042 -0.00215 -0.00189 3.13349 D3 3.13939 0.00064 0.00016 0.00249 0.00260 -3.14119 D4 -0.00124 -0.00028 0.00009 -0.00121 -0.00122 -0.00247 D5 0.00428 0.00065 -0.00027 0.00303 0.00269 0.00697 D6 -3.13661 0.00037 -0.00032 0.00179 0.00150 -3.13512 D7 3.14086 0.00044 0.00006 0.00201 0.00194 -3.14038 D8 -0.00003 0.00016 0.00001 0.00077 0.00075 0.00072 D9 0.00411 -0.00101 -0.00028 -0.00442 -0.00472 -0.00061 D10 -3.12921 -0.00039 -0.00086 -0.00076 -0.00157 -3.13078 D11 -3.13852 0.00002 -0.00020 -0.00035 -0.00078 -3.13930 D12 0.01135 0.00064 -0.00078 0.00330 0.00237 0.01372 D13 0.48613 0.00662 0.00254 0.02901 0.03162 0.51775 D14 -2.60566 -0.00485 -0.00084 -0.02389 -0.02465 -2.63031 D15 -2.65463 0.00583 0.00249 0.02581 0.02822 -2.62641 D16 0.53677 -0.00563 -0.00089 -0.02709 -0.02805 0.50872 D17 0.00100 0.00092 -0.00007 0.00435 0.00436 0.00536 D18 -3.14052 0.00058 -0.00007 0.00270 0.00277 -3.13775 D19 3.13510 0.00023 0.00042 0.00093 0.00127 3.13637 D20 -0.00642 -0.00012 0.00042 -0.00072 -0.00032 -0.00674 D21 -0.00306 -0.00026 0.00020 -0.00135 -0.00103 -0.00409 D22 3.14008 -0.00057 0.00011 -0.00276 -0.00256 3.13752 D23 3.13845 0.00010 0.00020 0.00038 0.00065 3.13910 D24 -0.00159 -0.00021 0.00011 -0.00103 -0.00088 -0.00248 D25 0.00020 -0.00066 -0.00000 -0.00307 -0.00299 -0.00279 D26 3.14109 -0.00037 0.00005 -0.00182 -0.00179 3.13930 D27 3.14026 -0.00036 0.00009 -0.00167 -0.00147 3.13879 D28 -0.00204 -0.00007 0.00014 -0.00043 -0.00027 -0.00231 Item Value Threshold Converged? Maximum Force 0.255588 0.000450 NO RMS Force 0.052097 0.000300 NO Maximum Displacement 0.356291 0.001800 NO RMS Displacement 0.106040 0.001200 NO Predicted change in Energy=-1.101277D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053144 0.000859 0.043601 2 6 0 0.060185 0.006665 1.429821 3 6 0 1.290912 0.007867 2.354635 4 6 0 2.414236 0.000336 1.357532 5 6 0 2.411288 -0.000557 0.015723 6 6 0 1.209136 0.001395 -0.674727 7 1 0 1.190062 0.002834 -1.752513 8 1 0 3.347564 -0.002813 -0.521357 9 1 0 3.485195 -0.004110 1.912386 10 17 0 1.421933 0.001804 3.844656 11 7 0 -1.237153 0.015879 2.063343 12 8 0 -2.173768 -0.499711 1.509583 13 8 0 -1.298965 0.564483 3.170859 14 1 0 -0.897142 0.001198 -0.458849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386250 0.000000 3 C 2.621640 1.539470 0.000000 4 C 2.702068 2.355169 1.502042 0.000000 5 C 2.358309 2.743612 2.593419 1.341812 0.000000 6 C 1.360997 2.397757 3.030473 2.362699 1.386325 7 H 2.125703 3.376964 4.108389 3.342303 2.148968 8 H 3.342514 3.822832 3.535713 2.097936 1.079386 9 H 3.907858 3.458854 2.238438 1.206165 2.179591 10 Cl 4.040000 2.772329 1.495782 2.677770 3.954687 11 N 2.396758 1.443788 2.544804 3.719013 4.183795 12 O 2.712713 2.292014 3.602188 4.617678 4.848042 13 O 3.453348 2.278083 2.771913 4.170645 4.903073 14 H 1.074941 2.117446 3.564171 3.776832 3.342294 6 7 8 9 10 6 C 0.000000 7 H 1.077955 0.000000 8 H 2.143926 2.484068 0.000000 9 H 3.445813 4.324253 2.437632 0.000000 10 Cl 4.524390 5.601969 4.771807 2.826791 0.000000 11 N 3.671725 4.522422 5.263141 4.724803 3.200628 12 O 4.057876 4.712661 5.903960 5.694887 4.316614 13 O 4.625599 5.545295 5.961922 4.979481 2.859002 14 H 2.117311 2.455603 4.245168 4.982735 4.888584 11 12 13 14 11 N 0.000000 12 O 1.204047 0.000000 13 O 1.237489 2.158154 0.000000 14 H 2.545049 2.399044 3.695068 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.876604 1.577087 0.072206 2 6 0 -0.066450 0.562397 0.019821 3 6 0 0.198645 -0.952955 -0.038503 4 6 0 1.700029 -0.994689 -0.023233 5 6 0 2.615613 -0.015352 0.032130 6 6 0 2.211016 1.309630 0.083306 7 1 0 2.934224 2.107601 0.130211 8 1 0 3.665858 -0.264431 0.036560 9 1 0 2.101721 -2.131080 -0.069005 10 17 0 -0.724782 -2.127540 -0.109187 11 7 0 -1.446110 0.987882 0.024401 12 8 0 -1.742066 2.053489 -0.451648 13 8 0 -2.257638 0.200419 0.527097 14 1 0 0.527151 2.592951 0.109642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4813698 1.2710422 0.6999118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.7511728149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.64D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.005004 -0.002880 -0.019237 Ang= -2.30 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) = -896.426380000 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0026 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 -0.005004425 -0.001087802 0.007575666 2 6 0.032420529 0.000186268 0.056469588 3 6 -0.028746258 0.002355214 -0.293617174 4 6 0.048997920 -0.001116102 0.122623233 5 6 -0.006842101 -0.000037957 -0.024415172 6 6 0.009258588 0.000265667 -0.011378943 7 1 -0.000624239 0.000327359 -0.003042486 8 1 0.002693708 0.000162505 0.000272852 9 1 -0.047038792 0.000005333 -0.026810131 10 17 0.014880819 -0.001520752 0.163126844 11 7 0.009259153 0.014601858 0.026325487 12 8 -0.021569300 -0.012007412 -0.015359612 13 8 -0.002242440 -0.001521533 -0.002779220 14 1 -0.005443163 -0.000612648 0.001009066 ------------------------------------------------------------------- Cartesian Forces: Max 0.293617174 RMS 0.058008465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163807999 RMS 0.026452487 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.15D-01 DEPred=-1.10D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5125D+00 Trust test= 1.04D+00 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.01361 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.06982 0.15972 0.16000 0.16002 Eigenvalues --- 0.16011 0.20788 0.22037 0.23203 0.24935 Eigenvalues --- 0.24998 0.25053 0.26034 0.30858 0.34052 Eigenvalues --- 0.34813 0.34816 0.34910 0.38022 0.40866 Eigenvalues --- 0.41404 0.41740 0.41796 0.61476 0.95118 Eigenvalues --- 1.43885 RFO step: Lambda=-8.45649912D-02 EMin= 2.30034117D-03 Quartic linear search produced a step of 0.85186. Iteration 1 RMS(Cart)= 0.06542622 RMS(Int)= 0.06212027 Iteration 2 RMS(Cart)= 0.02743898 RMS(Int)= 0.03681262 Iteration 3 RMS(Cart)= 0.02424107 RMS(Int)= 0.01174261 Iteration 4 RMS(Cart)= 0.01111349 RMS(Int)= 0.00208688 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00208688 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00208688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61963 0.00115 0.03128 -0.03162 -0.00060 2.61903 R2 2.57191 0.02084 0.07878 -0.00005 0.07522 2.64713 R3 2.03134 0.00434 -0.00146 0.01540 0.01394 2.04529 R4 2.90918 -0.05882 -0.06470 -0.12879 -0.19027 2.71890 R5 2.72836 0.01668 0.12416 -0.03445 0.08971 2.81807 R6 2.83845 -0.05347 -0.06349 -0.11569 -0.17573 2.66272 R7 2.82662 0.16381 0.10554 0.06158 0.16713 2.99375 R8 2.53566 0.02882 0.04223 0.05162 0.09414 2.62980 R9 2.27932 -0.05410 -0.28130 -0.40639 -0.68769 1.59163 R10 2.61977 0.01084 0.03733 0.00719 0.04125 2.66103 R11 2.03974 0.00220 0.00366 0.00381 0.00747 2.04721 R12 2.03704 0.00305 0.00697 0.00422 0.01119 2.04823 R13 2.27532 0.02898 0.09170 -0.03203 0.05967 2.33499 R14 2.33852 -0.00305 0.13614 -0.15222 -0.01609 2.32243 A1 2.12171 -0.00200 0.00481 -0.00666 -0.00572 2.11599 A2 2.06224 -0.00249 -0.01298 -0.01383 -0.02487 2.03737 A3 2.09922 0.00449 0.00816 0.02050 0.03060 2.12982 A4 2.22029 -0.01600 -0.05491 -0.04261 -0.09450 2.12579 A5 2.02000 0.00452 0.09065 -0.04593 0.04320 2.06320 A6 2.04289 0.01148 -0.03574 0.08856 0.05130 2.09419 A7 1.77122 0.05044 0.09702 0.13464 0.23883 2.01005 A8 2.30291 -0.02447 -0.05454 -0.05389 -0.11206 2.19086 A9 2.20899 -0.02598 -0.04250 -0.08086 -0.12699 2.08200 A10 2.29453 -0.02716 -0.03681 -0.10772 -0.14073 2.15381 A11 1.93765 0.01605 0.01739 0.06898 0.08448 2.02212 A12 2.05100 0.01111 0.01941 0.03874 0.05625 2.10725 A13 2.09433 -0.00306 -0.01099 0.01322 -0.00089 2.09344 A14 2.08941 -0.00008 -0.00142 -0.01290 -0.01277 2.07664 A15 2.09945 0.00314 0.01241 -0.00032 0.01366 2.11310 A16 2.06425 -0.00224 0.00086 0.00908 0.00288 2.06713 A17 2.10910 0.00054 0.00287 -0.01120 -0.00480 2.10430 A18 2.10983 0.00170 -0.00373 0.00212 0.00191 2.11175 A19 2.08799 -0.00493 0.01896 -0.04075 -0.02221 2.06578 A20 2.02686 0.00524 -0.03089 0.04701 0.01569 2.04255 A21 2.16831 -0.00030 0.01289 -0.00592 0.00654 2.17486 D1 -0.00524 -0.00038 0.00165 -0.00642 -0.00519 -0.01043 D2 3.13349 0.00008 -0.00161 0.00340 0.00117 3.13466 D3 -3.14119 -0.00038 0.00222 -0.00745 -0.00538 3.13662 D4 -0.00247 0.00008 -0.00104 0.00237 0.00098 -0.00148 D5 0.00697 0.00051 0.00229 0.00651 0.00864 0.01561 D6 -3.13512 0.00033 0.00127 0.00373 0.00527 -3.12985 D7 -3.14038 0.00048 0.00166 0.00745 0.00865 -3.13172 D8 0.00072 0.00031 0.00064 0.00466 0.00528 0.00600 D9 -0.00061 -0.00016 -0.00402 0.00033 -0.00413 -0.00474 D10 -3.13078 0.00068 -0.00134 0.01158 0.01015 -3.12062 D11 -3.13930 -0.00062 -0.00067 -0.00941 -0.01058 3.13330 D12 0.01372 0.00022 0.00202 0.00184 0.00370 0.01742 D13 0.51775 -0.00122 0.02693 -0.03711 -0.01032 0.50742 D14 -2.63031 0.00021 -0.02100 0.01866 -0.00249 -2.63280 D15 -2.62641 -0.00086 0.02404 -0.02853 -0.00433 -2.63074 D16 0.50872 0.00058 -0.02389 0.02725 0.00350 0.51222 D17 0.00536 0.00053 0.00372 0.00574 0.00971 0.01507 D18 -3.13775 0.00039 0.00236 0.00411 0.00700 -3.13075 D19 3.13637 -0.00028 0.00108 -0.00456 -0.00370 3.13267 D20 -0.00674 -0.00042 -0.00027 -0.00619 -0.00641 -0.01315 D21 -0.00409 -0.00037 -0.00088 -0.00588 -0.00614 -0.01023 D22 3.13752 -0.00030 -0.00218 -0.00404 -0.00568 3.13184 D23 3.13910 -0.00022 0.00055 -0.00418 -0.00331 3.13579 D24 -0.00248 -0.00016 -0.00075 -0.00233 -0.00285 -0.00533 D25 -0.00279 -0.00011 -0.00255 -0.00074 -0.00278 -0.00557 D26 3.13930 0.00007 -0.00152 0.00205 0.00061 3.13991 D27 3.13879 -0.00017 -0.00125 -0.00260 -0.00325 3.13554 D28 -0.00231 0.00000 -0.00023 0.00020 0.00014 -0.00217 Item Value Threshold Converged? Maximum Force 0.163808 0.000450 NO RMS Force 0.026452 0.000300 NO Maximum Displacement 0.547153 0.001800 NO RMS Displacement 0.097358 0.001200 NO Predicted change in Energy=-6.463056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065357 0.001964 0.045471 2 6 0 0.069325 0.013823 1.431345 3 6 0 1.294309 0.016175 2.185998 4 6 0 2.473348 -0.000437 1.414629 5 6 0 2.478510 -0.000497 0.023007 6 6 0 1.260967 0.004185 -0.684431 7 1 0 1.245152 0.005782 -1.768190 8 1 0 3.428107 -0.004630 -0.498401 9 1 0 3.195654 -0.007414 1.847778 10 17 0 1.401897 0.002314 3.766501 11 7 0 -1.242750 0.019708 2.140061 12 8 0 -2.210745 -0.513528 1.587423 13 8 0 -1.279836 0.562428 3.242087 14 1 0 -0.902668 -0.003743 -0.438583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385930 0.000000 3 C 2.468274 1.438782 0.000000 4 C 2.770021 2.404124 1.409050 0.000000 5 C 2.413258 2.790662 2.465997 1.391631 0.000000 6 C 1.400801 2.428294 2.870648 2.424034 1.408156 7 H 2.163631 3.408762 3.954507 3.411574 2.174764 8 H 3.406454 3.873717 3.429217 2.138052 1.083337 9 H 3.612084 3.154013 1.931337 0.842254 1.960646 10 Cl 3.953783 2.688650 1.584222 2.584438 3.895235 11 N 2.469569 1.491260 2.537477 3.786297 4.281367 12 O 2.797140 2.345459 3.595036 4.715279 4.969881 13 O 3.513121 2.323787 2.835478 4.212221 4.980414 14 H 1.082319 2.107537 3.422796 3.851219 3.412541 6 7 8 9 10 6 C 0.000000 7 H 1.083876 0.000000 8 H 2.175129 2.525424 0.000000 9 H 3.186727 4.108510 2.357668 0.000000 10 Cl 4.453163 5.536912 4.721755 2.626625 0.000000 11 N 3.774466 4.632956 5.364605 4.448100 3.104798 12 O 4.181164 4.844900 6.033764 5.436275 4.250372 13 O 4.710080 5.638111 6.039664 4.722163 2.789342 14 H 2.177571 2.526079 4.331188 4.692941 4.795185 11 12 13 14 11 N 0.000000 12 O 1.235623 0.000000 13 O 1.228976 2.182244 0.000000 14 H 2.601080 2.464884 3.743012 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.772401 1.622804 0.079210 2 6 0 -0.104590 0.550791 0.029437 3 6 0 0.362528 -0.808836 -0.028066 4 6 0 1.763276 -0.961372 -0.035765 5 6 0 2.650832 0.108715 0.025851 6 6 0 2.159402 1.426866 0.088123 7 1 0 2.835267 2.272731 0.138176 8 1 0 3.715488 -0.091596 0.024451 9 1 0 2.046317 -1.753545 -0.077500 10 17 0 -0.557693 -2.095498 -0.114398 11 7 0 -1.568203 0.836598 0.032065 12 8 0 -1.958909 1.902768 -0.455166 13 8 0 -2.302839 -0.015884 0.525993 14 1 0 0.332012 2.610798 0.115821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5625394 1.2257965 0.7030874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4305158496 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.44D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999347 -0.002256 -0.000495 -0.036058 Ang= -4.14 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) = -896.422439415 A.U. after 16 cycles NFock= 16 Conv=0.23D-08 -V/T= 2.0023 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 0.004256226 -0.000515868 -0.005244610 2 6 0.010047024 -0.000410119 0.019468501 3 6 -0.020288142 0.001104022 -0.116555851 4 6 -0.290122592 0.003182602 -0.168297155 5 6 -0.018257847 0.000174500 -0.000612574 6 6 0.003064062 0.000010003 0.013415035 7 1 -0.000766104 0.000122798 0.001737429 8 1 -0.000696230 -0.000019997 -0.000619457 9 1 0.295187594 -0.003118986 0.172229804 10 17 0.009057082 -0.002080774 0.095043290 11 7 -0.002617835 -0.000752090 -0.002239827 12 8 0.013021763 0.005755834 0.002746550 13 8 -0.003093179 -0.002874260 -0.008984975 14 1 0.001208177 -0.000577665 -0.002086160 ------------------------------------------------------------------- Cartesian Forces: Max 0.295187594 RMS 0.077737716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.341747932 RMS 0.045029128 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 3.94D-03 DEPred=-6.46D-02 R=-6.10D-02 Trust test=-6.10D-02 RLast= 8.54D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.01309 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.11308 0.16000 0.16002 0.16007 Eigenvalues --- 0.16110 0.22027 0.22892 0.24901 0.24996 Eigenvalues --- 0.25047 0.25949 0.29619 0.32342 0.34812 Eigenvalues --- 0.34815 0.34841 0.38324 0.40444 0.41354 Eigenvalues --- 0.41659 0.41783 0.53703 0.60164 0.85348 Eigenvalues --- 1.33733 RFO step: Lambda=-1.08718175D-01 EMin= 2.30033666D-03 Quartic linear search produced a step of -0.44532. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.03388574 RMS(Int)= 0.03267876 Iteration 2 RMS(Cart)= 0.02389783 RMS(Int)= 0.00749216 Iteration 3 RMS(Cart)= 0.00718122 RMS(Int)= 0.00059283 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00059283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61903 -0.00150 0.00027 0.00314 0.00347 2.62250 R2 2.64713 -0.01506 -0.03350 0.05325 0.02075 2.66788 R3 2.04529 -0.00014 -0.00621 0.00966 0.00345 2.04874 R4 2.71890 -0.01558 0.08473 -0.15280 -0.06902 2.64989 R5 2.81807 -0.01045 -0.03995 0.07057 0.03062 2.84869 R6 2.66272 -0.00439 0.07826 -0.13507 -0.05782 2.60489 R7 2.99375 0.09545 -0.07442 0.13438 0.05995 3.05370 R8 2.62980 -0.00508 -0.04192 0.06988 0.02788 2.65768 R9 1.59163 0.34175 0.30624 0.15276 0.45900 2.05063 R10 2.66103 -0.01573 -0.01837 0.02292 0.00549 2.66652 R11 2.04721 -0.00031 -0.00333 0.00559 0.00227 2.04948 R12 2.04823 -0.00173 -0.00498 0.00763 0.00265 2.05088 R13 2.33499 -0.01391 -0.02657 0.05250 0.02593 2.36092 R14 2.32243 -0.00923 0.00716 0.00043 0.00759 2.33002 A1 2.11599 -0.00146 0.00255 -0.00846 -0.00483 2.11116 A2 2.03737 0.00319 0.01108 -0.01326 -0.00273 2.03464 A3 2.12982 -0.00173 -0.01363 0.02172 0.00756 2.13738 A4 2.12579 -0.00024 0.04208 -0.07074 -0.02954 2.09625 A5 2.06320 -0.01332 -0.01924 0.02712 0.00833 2.07152 A6 2.09419 0.01356 -0.02284 0.04360 0.02121 2.11540 A7 2.01005 0.00265 -0.10635 0.18945 0.08112 2.09117 A8 2.19086 0.00253 0.04990 -0.08673 -0.03583 2.15503 A9 2.08200 -0.00520 0.05655 -0.10296 -0.04541 2.03659 A10 2.15381 -0.00659 0.06267 -0.10696 -0.04540 2.10841 A11 2.02212 0.00656 -0.03762 0.06735 0.03029 2.05241 A12 2.10725 0.00003 -0.02505 0.03961 0.01511 2.12236 A13 2.09344 0.00390 0.00040 -0.00085 0.00044 2.09388 A14 2.07664 -0.00105 0.00568 -0.00840 -0.00317 2.07347 A15 2.11310 -0.00285 -0.00608 0.00926 0.00273 2.11583 A16 2.06713 0.00174 -0.00128 -0.00258 -0.00185 2.06528 A17 2.10430 -0.00168 0.00214 -0.00181 -0.00068 2.10363 A18 2.11175 -0.00006 -0.00085 0.00438 0.00252 2.11427 A19 2.06578 -0.00852 0.00989 -0.02153 -0.01166 2.05411 A20 2.04255 0.00770 -0.00699 0.01477 0.00776 2.05031 A21 2.17486 0.00082 -0.00291 0.00673 0.00379 2.17865 D1 -0.01043 -0.00058 0.00231 -0.00564 -0.00318 -0.01360 D2 3.13466 -0.00026 -0.00052 -0.00020 -0.00054 3.13412 D3 3.13662 -0.00050 0.00239 -0.00534 -0.00289 3.13373 D4 -0.00148 -0.00017 -0.00044 0.00010 -0.00025 -0.00173 D5 0.01561 0.00027 -0.00385 0.00672 0.00293 0.01854 D6 -3.12985 0.00022 -0.00235 0.00450 0.00208 -3.12777 D7 -3.13172 0.00020 -0.00385 0.00629 0.00259 -3.12914 D8 0.00600 0.00014 -0.00235 0.00408 0.00173 0.00773 D9 -0.00474 0.00043 0.00184 -0.00191 0.00009 -0.00465 D10 -3.12062 0.00117 -0.00452 0.01026 0.00578 -3.11484 D11 3.13330 0.00004 0.00471 -0.00748 -0.00265 3.13065 D12 0.01742 0.00079 -0.00165 0.00468 0.00305 0.02047 D13 0.50742 -0.00100 0.00460 -0.01215 -0.00749 0.49993 D14 -2.63280 0.00204 0.00111 0.00538 0.00655 -2.62625 D15 -2.63074 -0.00065 0.00193 -0.00658 -0.00472 -2.63546 D16 0.51222 0.00238 -0.00156 0.01095 0.00932 0.52155 D17 0.01507 -0.00006 -0.00432 0.00690 0.00249 0.01756 D18 -3.13075 0.00013 -0.00312 0.00569 0.00240 -3.12836 D19 3.13267 -0.00064 0.00165 -0.00455 -0.00284 3.12983 D20 -0.01315 -0.00045 0.00285 -0.00576 -0.00293 -0.01608 D21 -0.01023 -0.00024 0.00273 -0.00459 -0.00207 -0.01230 D22 3.13184 0.00003 0.00253 -0.00357 -0.00122 3.13061 D23 3.13579 -0.00046 0.00147 -0.00336 -0.00200 3.13379 D24 -0.00533 -0.00019 0.00127 -0.00235 -0.00115 -0.00648 D25 -0.00557 0.00014 0.00124 -0.00119 -0.00011 -0.00568 D26 3.13991 0.00021 -0.00027 0.00105 0.00076 3.14066 D27 3.13554 -0.00013 0.00145 -0.00224 -0.00098 3.13456 D28 -0.00217 -0.00007 -0.00006 0.00001 -0.00011 -0.00228 Item Value Threshold Converged? Maximum Force 0.341748 0.000450 NO RMS Force 0.045029 0.000300 NO Maximum Displacement 0.358064 0.001800 NO RMS Displacement 0.061766 0.001200 NO Predicted change in Energy=-1.082131D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046555 0.000930 0.035137 2 6 0 0.057756 0.015284 1.422784 3 6 0 1.276476 0.017646 2.116359 4 6 0 2.463648 0.000105 1.416045 5 6 0 2.470271 0.000995 0.009676 6 6 0 1.251234 0.004981 -0.700975 7 1 0 1.234225 0.006596 -1.786117 8 1 0 3.423086 -0.002680 -0.508346 9 1 0 3.385133 -0.010139 1.989020 10 17 0 1.384520 -0.002113 3.728569 11 7 0 -1.258753 0.020018 2.157101 12 8 0 -2.237586 -0.518204 1.597575 13 8 0 -1.293024 0.570494 3.259858 14 1 0 -0.926914 -0.007783 -0.441990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387766 0.000000 3 C 2.417534 1.402259 0.000000 4 C 2.783747 2.405950 1.378451 0.000000 5 C 2.423849 2.795945 2.421474 1.406385 0.000000 6 C 1.411782 2.436154 2.817476 2.439619 1.411060 7 H 2.174295 3.417777 3.902721 3.430068 2.180072 8 H 3.419993 3.880082 3.390786 2.150304 1.084536 9 H 3.868318 3.375309 2.112681 1.085145 2.180573 10 Cl 3.928307 2.660310 1.615947 2.551919 3.874149 11 N 2.491370 1.507462 2.535558 3.795502 4.303187 12 O 2.815673 2.362997 3.592339 4.733202 4.995488 13 O 3.538036 2.346850 2.866280 4.223455 5.005037 14 H 1.084144 2.108907 3.376496 3.866299 3.427090 6 7 8 9 10 6 C 0.000000 7 H 1.085277 0.000000 8 H 2.180391 2.534541 0.000000 9 H 3.433631 4.344922 2.497665 0.000000 10 Cl 4.431554 5.516741 4.701830 2.651141 0.000000 11 N 3.803796 4.665200 5.387462 4.647025 3.075206 12 O 4.210572 4.876296 6.061673 5.659180 4.234044 13 O 4.741439 5.671581 6.063793 4.882347 2.777914 14 H 2.193528 2.545075 4.350510 4.950107 4.768262 11 12 13 14 11 N 0.000000 12 O 1.249346 0.000000 13 O 1.232993 2.200146 0.000000 14 H 2.620337 2.477543 3.764588 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.731998 1.642094 0.079361 2 6 0 -0.117047 0.545415 0.031274 3 6 0 0.412185 -0.751964 -0.023961 4 6 0 1.778388 -0.934924 -0.035931 5 6 0 2.652853 0.164695 0.027832 6 6 0 2.133858 1.475362 0.090180 7 1 0 2.791193 2.337439 0.140787 8 1 0 3.722022 -0.017221 0.026641 9 1 0 2.148660 -1.953407 -0.091887 10 17 0 -0.499178 -2.083055 -0.118289 11 7 0 -1.605794 0.782217 0.031743 12 8 0 -2.023638 1.852268 -0.459441 13 8 0 -2.320178 -0.088874 0.532868 14 1 0 0.261823 2.618392 0.113220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5808609 1.2124812 0.7027515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.5479228239 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.39D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998821 -0.002895 -0.000369 -0.048452 Ang= -5.56 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999922 -0.000624 0.000133 -0.012444 Ang= -1.43 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) = -896.485948226 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 0.005105823 -0.000254231 -0.008492664 2 6 -0.006520210 -0.000903560 0.000728461 3 6 -0.012326177 0.000856537 -0.050589219 4 6 0.008501811 0.000609408 -0.028725580 5 6 -0.012424341 0.000086155 0.006041244 6 6 -0.001295479 -0.000081212 0.019943077 7 1 -0.000501013 0.000059295 0.002912620 8 1 -0.002019044 -0.000042344 -0.001028667 9 1 -0.000835775 -0.000176602 -0.003691697 10 17 0.006393607 -0.002246811 0.079007442 11 7 -0.009422223 -0.002079807 -0.005654804 12 8 0.025972631 0.012563252 0.010885696 13 8 -0.003429607 -0.007875514 -0.018595048 14 1 0.002799997 -0.000514567 -0.002740860 ------------------------------------------------------------------- Cartesian Forces: Max 0.079007442 RMS 0.017022152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079279703 RMS 0.013008462 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -5.96D-02 DEPred=-1.08D-01 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-01 DXNew= 7.1352D-01 2.1454D+00 Trust test= 5.50D-01 RLast= 7.15D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.01294 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01767 0.15927 0.16000 0.16002 0.16040 Eigenvalues --- 0.20794 0.22027 0.23031 0.24905 0.25009 Eigenvalues --- 0.25067 0.26187 0.30861 0.34708 0.34813 Eigenvalues --- 0.34827 0.34876 0.38364 0.40639 0.41325 Eigenvalues --- 0.41769 0.42091 0.57488 0.60880 0.85471 Eigenvalues --- 1.21903 RFO step: Lambda=-1.18570740D-02 EMin= 2.30009441D-03 Quartic linear search produced a step of -0.04857. Iteration 1 RMS(Cart)= 0.05636192 RMS(Int)= 0.00213705 Iteration 2 RMS(Cart)= 0.00241190 RMS(Int)= 0.00014605 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00014600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 -0.00197 -0.00014 0.00327 0.00314 2.62564 R2 2.66788 -0.02215 -0.00466 -0.02919 -0.03362 2.63426 R3 2.04874 -0.00130 -0.00084 -0.00344 -0.00428 2.04445 R4 2.64989 0.00813 0.01259 0.00145 0.01382 2.66370 R5 2.84869 -0.01796 -0.00584 -0.00665 -0.01250 2.83619 R6 2.60489 0.01704 0.01134 0.01936 0.03046 2.63536 R7 3.05370 0.07928 -0.01103 0.08416 0.07313 3.12683 R8 2.65768 -0.01458 -0.00593 -0.01538 -0.02132 2.63637 R9 2.05063 -0.00266 0.01111 -0.02358 -0.01247 2.03816 R10 2.66652 -0.01868 -0.00227 -0.03562 -0.03766 2.62886 R11 2.04948 -0.00128 -0.00047 -0.00219 -0.00266 2.04682 R12 2.05088 -0.00290 -0.00067 -0.00573 -0.00640 2.04448 R13 2.36092 -0.03064 -0.00416 -0.01329 -0.01745 2.34347 R14 2.33002 -0.02005 0.00041 0.00823 0.00864 2.33866 A1 2.11116 -0.00001 0.00051 -0.00289 -0.00213 2.10903 A2 2.03464 0.00379 0.00134 0.01762 0.01883 2.05347 A3 2.13738 -0.00378 -0.00185 -0.01476 -0.01673 2.12064 A4 2.09625 0.00461 0.00602 -0.00045 0.00536 2.10160 A5 2.07152 -0.01767 -0.00250 -0.03740 -0.03979 2.03173 A6 2.11540 0.01305 -0.00352 0.03783 0.03442 2.14982 A7 2.09117 -0.01781 -0.01554 -0.01161 -0.02769 2.06347 A8 2.15503 0.01057 0.00718 0.01529 0.02263 2.17766 A9 2.03659 0.00722 0.00837 -0.00428 0.00427 2.04086 A10 2.10841 0.00364 0.00904 -0.00351 0.00526 2.11367 A11 2.05241 0.00094 -0.00557 0.01883 0.01337 2.06578 A12 2.12236 -0.00458 -0.00347 -0.01528 -0.01863 2.10372 A13 2.09388 0.00379 0.00002 0.00583 0.00606 2.09994 A14 2.07347 0.00002 0.00077 0.00419 0.00484 2.07832 A15 2.11583 -0.00381 -0.00080 -0.01002 -0.01094 2.10489 A16 2.06528 0.00578 -0.00005 0.01248 0.01290 2.07818 A17 2.10363 -0.00345 0.00027 -0.00887 -0.00884 2.09479 A18 2.11427 -0.00233 -0.00022 -0.00361 -0.00407 2.11020 A19 2.05411 -0.00830 0.00165 -0.03003 -0.02838 2.02573 A20 2.05031 0.00828 -0.00114 0.02655 0.02542 2.07572 A21 2.17865 -0.00002 -0.00050 0.00345 0.00296 2.18161 D1 -0.01360 -0.00054 0.00041 -0.01711 -0.01671 -0.03031 D2 3.13412 -0.00035 -0.00003 -0.01535 -0.01539 3.11873 D3 3.13373 -0.00044 0.00040 -0.01268 -0.01225 3.12148 D4 -0.00173 -0.00024 -0.00004 -0.01093 -0.01093 -0.01266 D5 0.01854 0.00024 -0.00056 0.00865 0.00806 0.02660 D6 -3.12777 0.00017 -0.00036 0.00709 0.00672 -3.12105 D7 -3.12914 0.00015 -0.00055 0.00407 0.00355 -3.12559 D8 0.00773 0.00009 -0.00034 0.00252 0.00221 0.00995 D9 -0.00465 0.00066 0.00020 0.01390 0.01408 0.00942 D10 -3.11484 0.00129 -0.00077 0.03749 0.03686 -3.07798 D11 3.13065 0.00035 0.00064 0.01183 0.01239 -3.14014 D12 0.02047 0.00098 -0.00033 0.03541 0.03517 0.05564 D13 0.49993 -0.00032 0.00087 0.08912 0.08999 0.58992 D14 -2.62625 0.00214 -0.00020 0.09061 0.09042 -2.53583 D15 -2.63546 -0.00009 0.00044 0.09104 0.09147 -2.54399 D16 0.52155 0.00238 -0.00062 0.09253 0.09190 0.61344 D17 0.01756 -0.00029 -0.00059 -0.00222 -0.00287 0.01469 D18 -3.12836 -0.00002 -0.00046 0.00598 0.00554 -3.12281 D19 3.12983 -0.00078 0.00032 -0.02388 -0.02348 3.10635 D20 -0.01608 -0.00051 0.00045 -0.01568 -0.01506 -0.03115 D21 -0.01230 -0.00027 0.00040 -0.00643 -0.00604 -0.01833 D22 3.13061 0.00005 0.00034 0.00104 0.00138 3.13200 D23 3.13379 -0.00058 0.00026 -0.01506 -0.01472 3.11907 D24 -0.00648 -0.00025 0.00019 -0.00759 -0.00730 -0.01378 D25 -0.00568 0.00016 0.00014 0.00313 0.00327 -0.00242 D26 3.14066 0.00023 -0.00007 0.00471 0.00463 -3.13790 D27 3.13456 -0.00017 0.00021 -0.00452 -0.00426 3.13030 D28 -0.00228 -0.00010 -0.00000 -0.00294 -0.00290 -0.00518 Item Value Threshold Converged? Maximum Force 0.079280 0.000450 NO RMS Force 0.013008 0.000300 NO Maximum Displacement 0.184828 0.001800 NO RMS Displacement 0.056177 0.001200 NO Predicted change in Energy=-6.423004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051325 0.001513 0.057942 2 6 0 0.068228 0.019341 1.447153 3 6 0 1.292312 0.011177 2.146039 4 6 0 2.474273 -0.003524 1.406052 5 6 0 2.451480 0.007512 0.011177 6 6 0 1.239291 0.011568 -0.671339 7 1 0 1.210521 0.016681 -1.752834 8 1 0 3.389328 0.004585 -0.530671 9 1 0 3.411865 -0.027616 1.938594 10 17 0 1.438231 -0.055888 3.792873 11 7 0 -1.267736 0.037040 2.130847 12 8 0 -2.178684 -0.584009 1.563092 13 8 0 -1.390831 0.668299 3.188170 14 1 0 -0.912977 -0.010551 -0.432402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389428 0.000000 3 C 2.429051 1.409571 0.000000 4 C 2.772743 2.406505 1.394572 0.000000 5 C 2.400618 2.782455 2.429263 1.395105 0.000000 6 C 1.393993 2.420632 2.817877 2.416808 1.391131 7 H 2.150088 3.397758 3.899735 3.402358 2.156803 8 H 3.389504 3.865451 3.400338 2.142028 1.083128 9 H 3.851095 3.379886 2.130034 1.078545 2.153720 10 Cl 3.984534 2.717530 1.654645 2.602506 3.915599 11 N 2.457258 1.500849 2.560223 3.811771 4.280939 12 O 2.753407 2.329396 3.569577 4.691655 4.919019 13 O 3.510376 2.362443 2.952473 4.308865 5.029242 14 H 1.081878 2.120468 3.392953 3.854014 3.393620 6 7 8 9 10 6 C 0.000000 7 H 1.081890 0.000000 8 H 2.154645 2.498205 0.000000 9 H 3.396080 4.298200 2.469577 0.000000 10 Cl 4.469151 5.550855 4.743782 2.708206 0.000000 11 N 3.760063 4.607076 5.364044 4.683995 3.176983 12 O 4.126736 4.779425 5.977712 5.630703 4.281694 13 O 4.716423 5.621847 6.092635 5.011150 2.982231 14 H 2.165603 2.500705 4.303453 4.932157 4.835616 11 12 13 14 11 N 0.000000 12 O 1.240110 0.000000 13 O 1.237567 2.197696 0.000000 14 H 2.588120 2.431638 3.714528 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.676532 1.651107 0.067566 2 6 0 -0.139225 0.526884 0.033307 3 6 0 0.425852 -0.763610 -0.013617 4 6 0 1.815933 -0.875431 -0.012883 5 6 0 2.629941 0.255804 0.050492 6 6 0 2.064695 1.526226 0.092576 7 1 0 2.686968 2.410061 0.138386 8 1 0 3.705763 0.130446 0.058113 9 1 0 2.250661 -1.861024 -0.066546 10 17 0 -0.438956 -2.168262 -0.143664 11 7 0 -1.619305 0.775637 0.039264 12 8 0 -2.002603 1.796867 -0.550689 13 8 0 -2.357906 -0.021180 0.631821 14 1 0 0.195700 2.620126 0.083800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5145533 1.2143213 0.6966618 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.9535089346 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.48D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999929 0.004604 0.002297 -0.010733 Ang= 1.36 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) = -896.493798124 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 0.000657399 0.000941057 -0.003027904 2 6 -0.001939958 0.000864435 0.005686254 3 6 -0.006464587 0.000909429 -0.041520086 4 6 -0.003315466 0.000778099 -0.012177390 5 6 -0.000538585 -0.000029144 0.005572559 6 6 -0.004292670 -0.000281602 0.005857950 7 1 -0.000272917 -0.000038014 0.000043479 8 1 -0.000281021 0.000070244 -0.000339465 9 1 0.001831667 -0.000110489 0.000909512 10 17 -0.000352285 -0.001303419 0.047153150 11 7 -0.004824232 -0.001184415 0.003449457 12 8 0.014318140 0.010958897 0.009741336 13 8 0.004621054 -0.011364817 -0.020498552 14 1 0.000853461 -0.000210260 -0.000850301 ------------------------------------------------------------------- Cartesian Forces: Max 0.047153150 RMS 0.011250827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046952288 RMS 0.007801649 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -7.85D-03 DEPred=-6.42D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.2000D+00 7.0710D-01 Trust test= 1.22D+00 RLast= 2.36D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00253 0.01297 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01768 Eigenvalues --- 0.01812 0.15583 0.15980 0.16001 0.16003 Eigenvalues --- 0.19760 0.21861 0.22688 0.24417 0.25005 Eigenvalues --- 0.25048 0.28802 0.31205 0.34466 0.34807 Eigenvalues --- 0.34814 0.35338 0.38376 0.40638 0.41304 Eigenvalues --- 0.41751 0.49730 0.54333 0.60585 0.75975 Eigenvalues --- 0.90641 RFO step: Lambda=-7.38634521D-03 EMin= 2.34601834D-03 Quartic linear search produced a step of 0.52872. Iteration 1 RMS(Cart)= 0.05304092 RMS(Int)= 0.00273900 Iteration 2 RMS(Cart)= 0.00289387 RMS(Int)= 0.00050956 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00050952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 -0.00156 0.00166 0.00227 0.00396 2.62959 R2 2.63426 -0.00766 -0.01777 -0.01265 -0.03040 2.60386 R3 2.04445 -0.00037 -0.00226 -0.00261 -0.00487 2.03958 R4 2.66370 -0.00699 0.00730 -0.03617 -0.02886 2.63484 R5 2.83619 -0.01591 -0.00661 -0.03713 -0.04374 2.79245 R6 2.63536 0.00192 0.01611 -0.00289 0.01320 2.64855 R7 3.12683 0.04695 0.03867 0.07742 0.11609 3.24291 R8 2.63637 -0.00566 -0.01127 -0.00920 -0.02049 2.61587 R9 2.03816 0.00204 -0.00659 0.01175 0.00516 2.04331 R10 2.62886 -0.00113 -0.01991 -0.00162 -0.02154 2.60731 R11 2.04682 -0.00007 -0.00141 0.00030 -0.00111 2.04571 R12 2.04448 -0.00004 -0.00338 0.00057 -0.00281 2.04166 R13 2.34347 -0.02047 -0.00923 -0.02051 -0.02974 2.31373 R14 2.33866 -0.02377 0.00457 -0.04014 -0.03557 2.30309 A1 2.10903 -0.00285 -0.00113 -0.01831 -0.01937 2.08965 A2 2.05347 0.00260 0.00996 0.01965 0.02956 2.08303 A3 2.12064 0.00025 -0.00885 -0.00126 -0.01015 2.11049 A4 2.10160 0.00550 0.00283 0.01547 0.01820 2.11981 A5 2.03173 0.00009 -0.02104 0.02240 0.00119 2.03293 A6 2.14982 -0.00559 0.01820 -0.03765 -0.01961 2.13021 A7 2.06347 -0.00446 -0.01464 0.00418 -0.01052 2.05295 A8 2.17766 -0.00481 0.01197 -0.03986 -0.02798 2.14967 A9 2.04086 0.00929 0.00226 0.03689 0.03909 2.07995 A10 2.11367 0.00045 0.00278 -0.01008 -0.00733 2.10634 A11 2.06578 -0.00011 0.00707 0.00966 0.01672 2.08250 A12 2.10372 -0.00034 -0.00985 0.00040 -0.00945 2.09427 A13 2.09994 0.00057 0.00320 0.00231 0.00550 2.10545 A14 2.07832 0.00016 0.00256 0.00155 0.00411 2.08242 A15 2.10489 -0.00073 -0.00578 -0.00382 -0.00960 2.09529 A16 2.07818 0.00079 0.00682 0.00680 0.01365 2.09183 A17 2.09479 -0.00067 -0.00467 -0.00554 -0.01024 2.08455 A18 2.11020 -0.00011 -0.00215 -0.00122 -0.00339 2.10681 A19 2.02573 0.00327 -0.01501 0.01775 0.00049 2.02623 A20 2.07572 -0.00443 0.01344 -0.02648 -0.01529 2.06043 A21 2.18161 0.00115 0.00156 0.01053 0.00983 2.19144 D1 -0.03031 0.00008 -0.00884 0.01026 0.00151 -0.02880 D2 3.11873 -0.00018 -0.00814 -0.02062 -0.02897 3.08976 D3 3.12148 -0.00007 -0.00648 0.00182 -0.00462 3.11685 D4 -0.01266 -0.00033 -0.00578 -0.02906 -0.03511 -0.04777 D5 0.02660 -0.00023 0.00426 -0.01163 -0.00751 0.01909 D6 -3.12105 -0.00013 0.00356 -0.00538 -0.00184 -3.12290 D7 -3.12559 -0.00006 0.00188 -0.00275 -0.00104 -3.12663 D8 0.00995 0.00004 0.00117 0.00351 0.00462 0.01457 D9 0.00942 0.00011 0.00744 -0.00013 0.00718 0.01661 D10 -3.07798 -0.00068 0.01949 -0.02895 -0.00911 -3.08708 D11 -3.14014 0.00042 0.00655 0.03320 0.03948 -3.10066 D12 0.05564 -0.00037 0.01860 0.00437 0.02319 0.07883 D13 0.58992 -0.00045 0.04758 0.12855 0.17580 0.76572 D14 -2.53583 0.00032 0.04780 0.01016 0.05786 -2.47797 D15 -2.54399 -0.00077 0.04836 0.09648 0.14494 -2.39905 D16 0.61344 -0.00000 0.04859 -0.02191 0.02700 0.64044 D17 0.01469 -0.00017 -0.00152 -0.00837 -0.00989 0.00479 D18 -3.12281 -0.00011 0.00293 -0.00462 -0.00159 -3.12441 D19 3.10635 0.00015 -0.01241 0.01586 0.00370 3.11005 D20 -0.03115 0.00021 -0.00796 0.01962 0.01200 -0.01915 D21 -0.01833 0.00007 -0.00319 0.00720 0.00418 -0.01416 D22 3.13200 0.00003 0.00073 0.00244 0.00322 3.13522 D23 3.11907 0.00001 -0.00778 0.00339 -0.00412 3.11496 D24 -0.01378 -0.00003 -0.00386 -0.00137 -0.00507 -0.01885 D25 -0.00242 0.00007 0.00173 0.00270 0.00445 0.00204 D26 -3.13790 -0.00003 0.00245 -0.00360 -0.00126 -3.13916 D27 3.13030 0.00011 -0.00225 0.00756 0.00548 3.13579 D28 -0.00518 0.00001 -0.00153 0.00127 -0.00023 -0.00541 Item Value Threshold Converged? Maximum Force 0.046952 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.181077 0.001800 NO RMS Displacement 0.053827 0.001200 NO Predicted change in Energy=-4.460874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048311 0.007634 0.040899 2 6 0 0.071171 0.010417 1.432230 3 6 0 1.272187 -0.008364 2.140240 4 6 0 2.462677 -0.009642 1.400585 5 6 0 2.434592 0.012949 0.016794 6 6 0 1.233395 0.020371 -0.661975 7 1 0 1.210011 0.035738 -1.742015 8 1 0 3.367556 0.017472 -0.532256 9 1 0 3.409668 -0.040206 1.921572 10 17 0 1.351353 -0.084079 3.852816 11 7 0 -1.239469 0.064687 2.112586 12 8 0 -2.112341 -0.664265 1.658914 13 8 0 -1.331485 0.734109 3.126858 14 1 0 -0.900998 -0.000690 -0.472554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391521 0.000000 3 C 2.430095 1.394300 0.000000 4 C 2.770958 2.391799 1.401555 0.000000 5 C 2.386408 2.754855 2.420880 1.384261 0.000000 6 C 1.377903 2.395111 2.802631 2.401289 1.379731 7 H 2.128173 3.372452 3.883004 3.383367 2.143252 8 H 3.368381 3.837370 3.396096 2.134342 1.082542 9 H 3.852004 3.374549 2.148872 1.081274 2.140509 10 Cl 4.029521 2.739897 1.716076 2.693328 3.987215 11 N 2.439984 1.477703 2.512870 3.770723 4.230100 12 O 2.781697 2.296585 3.480935 4.628828 4.881575 13 O 3.457564 2.315802 2.881630 4.234247 4.937196 14 H 1.079301 2.138560 3.398453 3.850070 3.371321 6 7 8 9 10 6 C 0.000000 7 H 1.080403 0.000000 8 H 2.138102 2.473631 0.000000 9 H 3.378543 4.273889 2.454867 0.000000 10 Cl 4.517540 5.597899 4.827447 2.822815 0.000000 11 N 3.716882 4.567137 5.312447 4.654241 3.124562 12 O 4.129068 4.805658 5.940981 5.563363 4.140893 13 O 4.630690 5.536502 5.998639 4.952859 2.897252 14 H 2.142885 2.463578 4.269010 4.931048 4.877383 11 12 13 14 11 N 0.000000 12 O 1.224375 0.000000 13 O 1.218745 2.172566 0.000000 14 H 2.608024 2.539851 3.698786 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.895021 1.574716 0.066969 2 6 0 -0.048007 0.552207 0.028179 3 6 0 0.333509 -0.787864 -0.024019 4 6 0 1.705571 -1.073754 -0.015604 5 6 0 2.639286 -0.053823 0.048378 6 6 0 2.237620 1.265542 0.088356 7 1 0 2.965348 2.062666 0.136043 8 1 0 3.693366 -0.300170 0.059585 9 1 0 2.032304 -2.102970 -0.071402 10 17 0 -0.789279 -2.079390 -0.151393 11 7 0 -1.466854 0.962352 0.075731 12 8 0 -1.776455 1.913486 -0.630376 13 8 0 -2.241697 0.272802 0.715637 14 1 0 0.561920 2.601193 0.083699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5357990 1.2193881 0.7095981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.3861681166 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.58D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997964 0.003417 -0.003656 0.063582 Ang= 7.31 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) = -896.497200422 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0029 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 -0.002237332 -0.000184794 0.003969011 2 6 -0.005580666 0.006248963 -0.002516145 3 6 0.004792405 0.001623681 -0.014499610 4 6 -0.003005726 -0.001394676 0.005832912 5 6 0.008169638 0.000134356 0.002429387 6 6 -0.004438204 -0.000068267 -0.007945102 7 1 0.000511620 -0.000128765 -0.001574465 8 1 0.000678155 0.000113594 0.000271971 9 1 -0.000477599 0.000045432 0.001624475 10 17 0.003022519 -0.000866247 0.010036957 11 7 0.009237029 -0.016839019 0.008530215 12 8 -0.005153369 0.004132306 -0.004324138 13 8 -0.003494656 0.006976623 -0.002700253 14 1 -0.002023814 0.000206812 0.000864787 ------------------------------------------------------------------- Cartesian Forces: Max 0.016839019 RMS 0.005406095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010193988 RMS 0.003253944 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.40D-03 DEPred=-4.46D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.2000D+00 8.8435D-01 Trust test= 7.63D-01 RLast= 2.95D-01 DXMaxT set to 8.84D-01 ITU= 1 1 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00445 0.01335 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01793 Eigenvalues --- 0.01803 0.15851 0.15999 0.16001 0.16028 Eigenvalues --- 0.19411 0.21998 0.23217 0.24897 0.25041 Eigenvalues --- 0.25494 0.29030 0.29822 0.34804 0.34810 Eigenvalues --- 0.34868 0.36364 0.38359 0.39829 0.41461 Eigenvalues --- 0.42057 0.44327 0.51897 0.60838 0.75977 Eigenvalues --- 0.91929 RFO step: Lambda=-1.31509566D-02 EMin= 1.94527342D-03 Quartic linear search produced a step of -0.19584. Iteration 1 RMS(Cart)= 0.06721429 RMS(Int)= 0.05481916 Iteration 2 RMS(Cart)= 0.05433474 RMS(Int)= 0.02403457 Iteration 3 RMS(Cart)= 0.00850212 RMS(Int)= 0.02293782 Iteration 4 RMS(Cart)= 0.00020724 RMS(Int)= 0.02293742 Iteration 5 RMS(Cart)= 0.00002771 RMS(Int)= 0.02293742 Iteration 6 RMS(Cart)= 0.00000416 RMS(Int)= 0.02293742 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.02293742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 -0.00056 -0.00077 0.01108 0.01030 2.63989 R2 2.60386 0.00630 0.00595 -0.03988 -0.03391 2.56995 R3 2.03958 0.00137 0.00095 -0.00647 -0.00552 2.03407 R4 2.63484 0.00408 0.00565 -0.02316 -0.01753 2.61732 R5 2.79245 -0.00004 0.00857 -0.05319 -0.04463 2.74783 R6 2.64855 -0.00545 -0.00258 0.02460 0.02199 2.67055 R7 3.24291 0.01019 -0.02273 0.20133 0.17860 3.42151 R8 2.61587 0.00254 0.00401 -0.03309 -0.02908 2.58679 R9 2.04331 0.00036 -0.00101 -0.00227 -0.00328 2.04003 R10 2.60731 0.01017 0.00422 -0.02651 -0.02226 2.58505 R11 2.04571 0.00045 0.00022 -0.00168 -0.00147 2.04424 R12 2.04166 0.00156 0.00055 -0.00321 -0.00266 2.03900 R13 2.31373 0.00282 0.00582 -0.03789 -0.03206 2.28167 R14 2.30309 0.00185 0.00697 -0.01445 -0.00748 2.29561 A1 2.08965 0.00057 0.00379 -0.02285 -0.01904 2.07062 A2 2.08303 -0.00204 -0.00579 0.03873 0.03293 2.11596 A3 2.11049 0.00147 0.00199 -0.01586 -0.01389 2.09661 A4 2.11981 -0.00099 -0.00357 0.02021 0.01665 2.13646 A5 2.03293 -0.00221 -0.00023 -0.01714 -0.01734 2.01559 A6 2.13021 0.00321 0.00384 -0.00315 0.00073 2.13095 A7 2.05295 0.00331 0.00206 -0.01976 -0.01778 2.03517 A8 2.14967 0.00249 0.00548 -0.01819 -0.01270 2.13697 A9 2.07995 -0.00582 -0.00765 0.03753 0.02985 2.10980 A10 2.10634 0.00067 0.00144 -0.00325 -0.00184 2.10451 A11 2.08250 -0.00202 -0.00327 0.01846 0.01520 2.09770 A12 2.09427 0.00135 0.00185 -0.01528 -0.01342 2.08086 A13 2.10545 -0.00116 -0.00108 0.00634 0.00528 2.11073 A14 2.08242 -0.00001 -0.00080 0.00711 0.00629 2.08872 A15 2.09529 0.00117 0.00188 -0.01348 -0.01161 2.08368 A16 2.09183 -0.00239 -0.00267 0.01919 0.01657 2.10839 A17 2.08455 0.00175 0.00201 -0.01192 -0.00993 2.07462 A18 2.10681 0.00064 0.00066 -0.00728 -0.00664 2.10017 A19 2.02623 0.00202 -0.00010 0.02219 -0.06599 1.96024 A20 2.06043 0.00141 0.00299 0.02100 -0.06308 1.99736 A21 2.19144 -0.00184 -0.00193 0.03608 -0.08062 2.11082 D1 -0.02880 0.00009 -0.00030 -0.00437 -0.00474 -0.03354 D2 3.08976 0.00069 0.00567 -0.00823 -0.00258 3.08718 D3 3.11685 -0.00001 0.00091 -0.00954 -0.00870 3.10815 D4 -0.04777 0.00059 0.00688 -0.01340 -0.00655 -0.05432 D5 0.01909 0.00005 0.00147 -0.00168 -0.00018 0.01891 D6 -3.12290 -0.00007 0.00036 -0.00081 -0.00040 -3.12330 D7 -3.12663 0.00015 0.00020 0.00370 0.00385 -3.12278 D8 0.01457 0.00003 -0.00090 0.00457 0.00363 0.01820 D9 0.01661 -0.00027 -0.00141 0.00554 0.00416 0.02077 D10 -3.08708 0.00051 0.00178 0.01793 0.01950 -3.06758 D11 -3.10066 -0.00083 -0.00773 0.00977 0.00209 -3.09858 D12 0.07883 -0.00005 -0.00454 0.02217 0.01742 0.09625 D13 0.76572 -0.00783 -0.03443 -0.35270 -0.35304 0.41269 D14 -2.47797 0.00787 -0.01133 0.44287 0.39756 -2.08040 D15 -2.39905 -0.00728 -0.02839 -0.35625 -0.35066 -2.74971 D16 0.64044 0.00841 -0.00529 0.43932 0.39994 1.04038 D17 0.00479 0.00037 0.00194 -0.00067 0.00130 0.00609 D18 -3.12441 0.00019 0.00031 0.00546 0.00587 -3.11854 D19 3.11005 -0.00021 -0.00072 -0.01375 -0.01472 3.09533 D20 -0.01915 -0.00039 -0.00235 -0.00762 -0.01015 -0.02930 D21 -0.01416 -0.00022 -0.00082 -0.00517 -0.00603 -0.02019 D22 3.13522 -0.00017 -0.00063 -0.00088 -0.00150 3.13372 D23 3.11496 -0.00006 0.00081 -0.01109 -0.01036 3.10460 D24 -0.01885 -0.00001 0.00099 -0.00681 -0.00583 -0.02468 D25 0.00204 0.00002 -0.00087 0.00613 0.00527 0.00731 D26 -3.13916 0.00014 0.00025 0.00525 0.00550 -3.13365 D27 3.13579 -0.00005 -0.00107 0.00191 0.00084 3.13662 D28 -0.00541 0.00008 0.00005 0.00103 0.00107 -0.00434 Item Value Threshold Converged? Maximum Force 0.010194 0.000450 NO RMS Force 0.003254 0.000300 NO Maximum Displacement 0.429028 0.001800 NO RMS Displacement 0.118503 0.001200 NO Predicted change in Energy=-8.915437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033423 -0.046713 0.093274 2 6 0 0.099542 -0.063275 1.488581 3 6 0 1.302518 -0.053710 2.174912 4 6 0 2.477611 0.000177 1.391734 5 6 0 2.402529 0.047310 0.025735 6 6 0 1.193418 0.019768 -0.613468 7 1 0 1.145898 0.050037 -1.690989 8 1 0 3.311212 0.095650 -0.559224 9 1 0 3.447217 -0.011231 1.866215 10 17 0 1.392920 -0.188048 3.978242 11 7 0 -1.181959 -0.063909 2.175692 12 8 0 -2.072008 -0.498845 1.485419 13 8 0 -1.364464 0.894226 2.899826 14 1 0 -0.911230 -0.085308 -0.421252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396971 0.000000 3 C 2.438004 1.385024 0.000000 4 C 2.768077 2.380886 1.413194 0.000000 5 C 2.371933 2.730549 2.416442 1.368872 0.000000 6 C 1.359961 2.371091 2.791481 2.381254 1.367950 7 H 2.104889 3.349234 3.870463 3.358441 2.127503 8 H 3.345134 3.812294 3.395977 2.123733 1.081766 9 H 3.846890 3.369309 2.167218 1.079536 2.117113 10 Cl 4.118395 2.808345 1.810585 2.811051 4.086198 11 N 2.411206 1.454086 2.484498 3.743147 4.181296 12 O 2.564241 2.214805 3.472891 4.577863 4.738190 13 O 3.273559 2.247607 2.921793 4.223175 4.813305 14 H 1.076381 2.160928 3.412000 3.844277 3.346398 6 7 8 9 10 6 C 0.000000 7 H 1.078993 0.000000 8 H 2.119846 2.443677 0.000000 9 H 3.351029 4.237160 2.431599 0.000000 10 Cl 4.600738 5.679603 4.934463 2.951619 0.000000 11 N 3.664538 4.514768 5.262491 4.639808 3.145568 12 O 3.916286 4.554751 5.789045 5.553793 4.279776 13 O 4.432909 5.300015 5.870664 5.004046 3.152375 14 H 2.116018 2.421224 4.228569 4.922809 4.967415 11 12 13 14 11 N 0.000000 12 O 1.207408 0.000000 13 O 1.214785 2.107561 0.000000 14 H 2.611105 2.270201 3.492058 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.912959 1.522534 -0.033778 2 6 0 -0.046948 0.507875 -0.057687 3 6 0 0.291207 -0.834840 -0.025186 4 6 0 1.668692 -1.138718 0.060315 5 6 0 2.600640 -0.137539 0.114397 6 6 0 2.224620 1.176731 0.063486 7 1 0 2.968003 1.957955 0.099505 8 1 0 3.650797 -0.386759 0.187050 9 1 0 1.998384 -2.166650 0.067897 10 17 0 -0.943682 -2.151130 -0.168877 11 7 0 -1.429948 0.955669 -0.091754 12 8 0 -1.539889 2.070424 -0.542383 13 8 0 -2.097912 0.596963 0.857381 14 1 0 0.630439 2.559625 -0.090530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4286964 1.2725436 0.7068331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 579.1802369148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.66D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999547 0.007904 -0.000914 0.029041 Ang= 3.45 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) = -896.466513757 A.U. after 17 cycles NFock= 17 Conv=0.31D-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 -0.005713437 -0.001251923 0.010201141 2 6 0.018463268 -0.020000549 0.011294559 3 6 0.015342661 -0.002313404 0.002504732 4 6 -0.004361059 -0.000929740 0.029114907 5 6 0.017111832 0.000564390 -0.004547955 6 6 -0.002780644 0.001890110 -0.021378813 7 1 0.000617901 0.000171380 -0.003197622 8 1 0.002071558 -0.000099628 0.001025143 9 1 0.000184273 0.000319372 0.003942337 10 17 0.000044441 0.002290639 -0.029274570 11 7 -0.006601408 0.065910432 -0.056609198 12 8 -0.035588420 -0.050218857 0.002710474 13 8 0.004471967 0.003455760 0.050803745 14 1 -0.003262933 0.000212018 0.003411122 ------------------------------------------------------------------- Cartesian Forces: Max 0.065910432 RMS 0.020598717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042775209 RMS 0.016062688 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 3.07D-02 DEPred=-8.92D-03 R=-3.44D+00 Trust test=-3.44D+00 RLast= 7.91D-01 DXMaxT set to 4.42D-01 ITU= -1 1 1 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01322 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01772 0.01801 Eigenvalues --- 0.12910 0.15832 0.16000 0.16002 0.16010 Eigenvalues --- 0.19148 0.21992 0.23120 0.24909 0.25100 Eigenvalues --- 0.25753 0.28424 0.30623 0.34801 0.34811 Eigenvalues --- 0.34837 0.36045 0.38321 0.39664 0.41526 Eigenvalues --- 0.41873 0.43003 0.49890 0.60917 0.75967 Eigenvalues --- 0.94364 RFO step: Lambda=-1.86563929D-03 EMin= 2.26026116D-03 Quartic linear search produced a step of -0.84618. Iteration 1 RMS(Cart)= 0.08061937 RMS(Int)= 0.03943877 Iteration 2 RMS(Cart)= 0.04400707 RMS(Int)= 0.00593136 Iteration 3 RMS(Cart)= 0.00535890 RMS(Int)= 0.00314684 Iteration 4 RMS(Cart)= 0.00004889 RMS(Int)= 0.00314658 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00314658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00014 -0.00871 -0.00247 -0.01116 2.62874 R2 2.56995 0.02406 0.02869 0.01773 0.04642 2.61638 R3 2.03407 0.00123 0.00467 0.00375 0.00842 2.04249 R4 2.61732 0.00390 0.01483 -0.00015 0.01471 2.63203 R5 2.74783 0.03177 0.03776 0.00896 0.04672 2.79455 R6 2.67055 -0.01611 -0.01861 -0.02133 -0.03995 2.63060 R7 3.42151 -0.02933 -0.15112 0.02210 -0.12902 3.29249 R8 2.58679 0.01398 0.02461 0.00943 0.03401 2.62080 R9 2.04003 0.00189 0.00278 -0.00080 0.00198 2.04201 R10 2.58505 0.02390 0.01884 0.02572 0.04453 2.62958 R11 2.04424 0.00118 0.00124 0.00141 0.00265 2.04689 R12 2.03900 0.00317 0.00225 0.00455 0.00681 2.04581 R13 2.28167 0.04278 0.02713 0.00797 0.03510 2.31677 R14 2.29561 0.03234 0.00633 0.00290 0.00923 2.30484 A1 2.07062 0.00139 0.01611 0.00291 0.01906 2.08968 A2 2.11596 -0.00532 -0.02786 -0.01294 -0.04082 2.07514 A3 2.09661 0.00393 0.01175 0.01003 0.02175 2.11836 A4 2.13646 -0.00784 -0.01409 -0.00914 -0.02324 2.11321 A5 2.01559 0.01297 0.01467 -0.00443 0.01015 2.02573 A6 2.13095 -0.00515 -0.00062 0.01401 0.01329 2.14424 A7 2.03517 0.01905 0.01505 0.02101 0.03611 2.07128 A8 2.13697 -0.00693 0.01075 0.00328 0.01401 2.15098 A9 2.10980 -0.01208 -0.02526 -0.02539 -0.05062 2.05918 A10 2.10451 -0.00353 0.00155 -0.00473 -0.00321 2.10129 A11 2.09770 -0.00175 -0.01286 -0.00722 -0.02008 2.07762 A12 2.08086 0.00528 0.01135 0.01203 0.02339 2.10425 A13 2.11073 -0.00440 -0.00447 -0.00364 -0.00814 2.10258 A14 2.08872 0.00017 -0.00533 -0.00224 -0.00754 2.08118 A15 2.08368 0.00423 0.00983 0.00584 0.01569 2.09936 A16 2.10839 -0.00468 -0.01402 -0.00659 -0.02063 2.08776 A17 2.07462 0.00312 0.00840 0.00611 0.01452 2.08914 A18 2.10017 0.00156 0.00561 0.00048 0.00610 2.10627 A19 1.96024 0.04224 0.05584 0.01350 0.08374 2.04398 A20 1.99736 0.01857 0.05338 0.00377 0.07155 2.06891 A21 2.11082 0.00225 0.06822 -0.02362 0.05901 2.16983 D1 -0.03354 -0.00022 0.00401 -0.00352 0.00053 -0.03301 D2 3.08718 -0.00090 0.00219 0.01995 0.02209 3.10926 D3 3.10815 0.00039 0.00736 -0.00183 0.00549 3.11364 D4 -0.05432 -0.00029 0.00554 0.02164 0.02705 -0.02727 D5 0.01891 0.00033 0.00015 0.00485 0.00488 0.02379 D6 -3.12330 0.00026 0.00034 -0.00020 0.00011 -3.12319 D7 -3.12278 -0.00028 -0.00326 0.00318 -0.00021 -3.12299 D8 0.01820 -0.00035 -0.00307 -0.00187 -0.00498 0.01321 D9 0.02077 0.00031 -0.00352 -0.00347 -0.00713 0.01364 D10 -3.06758 -0.00024 -0.01650 0.02063 0.00441 -3.06318 D11 -3.09858 0.00082 -0.00177 -0.02824 -0.03010 -3.12868 D12 0.09625 0.00028 -0.01474 -0.00414 -0.01856 0.07769 D13 0.41269 0.04257 0.29873 0.09227 0.39058 0.80327 D14 -2.08040 -0.03963 -0.33641 0.10981 -0.22660 -2.30700 D15 -2.74971 0.04186 0.29672 0.11536 0.41208 -2.33763 D16 1.04038 -0.04034 -0.33842 0.13290 -0.20510 0.83528 D17 0.00609 -0.00021 -0.00110 0.00962 0.00857 0.01466 D18 -3.11854 -0.00045 -0.00497 0.00424 -0.00064 -3.11918 D19 3.09533 0.00047 0.01246 -0.01317 -0.00042 3.09491 D20 -0.02930 0.00024 0.00859 -0.01855 -0.00963 -0.03892 D21 -0.02019 0.00026 0.00510 -0.00877 -0.00350 -0.02369 D22 3.13372 0.00003 0.00127 -0.00536 -0.00407 3.12965 D23 3.10460 0.00043 0.00876 -0.00362 0.00543 3.11003 D24 -0.02468 0.00020 0.00493 -0.00021 0.00485 -0.01982 D25 0.00731 -0.00025 -0.00446 0.00135 -0.00310 0.00421 D26 -3.13365 -0.00019 -0.00466 0.00647 0.00171 -3.13194 D27 3.13662 -0.00005 -0.00071 -0.00211 -0.00269 3.13393 D28 -0.00434 0.00001 -0.00090 0.00301 0.00213 -0.00221 Item Value Threshold Converged? Maximum Force 0.042775 0.000450 NO RMS Force 0.016063 0.000300 NO Maximum Displacement 0.431740 0.001800 NO RMS Displacement 0.110780 0.001200 NO Predicted change in Energy=-3.792205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043552 0.016904 0.049421 2 6 0 0.076014 0.014589 1.440108 3 6 0 1.285097 -0.011466 2.131017 4 6 0 2.470989 -0.018700 1.402029 5 6 0 2.442829 0.017285 0.015915 6 6 0 1.229403 0.032676 -0.665020 7 1 0 1.203430 0.051772 -1.747136 8 1 0 3.376970 0.022219 -0.532361 9 1 0 3.411989 -0.060052 1.931622 10 17 0 1.391316 -0.129900 3.866048 11 7 0 -1.236589 0.040287 2.120768 12 8 0 -2.097040 -0.727312 1.704291 13 8 0 -1.406711 0.836780 3.028650 14 1 0 -0.914621 0.011047 -0.450658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391068 0.000000 3 C 2.423897 1.392809 0.000000 4 C 2.779076 2.395509 1.392054 0.000000 5 C 2.399510 2.762272 2.411395 1.386867 0.000000 6 C 1.384528 2.400458 2.796941 2.411819 1.391515 7 H 2.138726 3.380972 3.879528 3.395425 2.155376 8 H 3.383810 3.845387 3.386834 2.136432 1.083167 9 H 3.859400 3.372816 2.136770 1.080583 2.148298 10 Cl 4.050267 2.763346 1.742309 2.692480 3.993854 11 N 2.435115 1.478812 2.522238 3.777062 4.238992 12 O 2.806170 2.311357 3.483301 4.632535 4.900556 13 O 3.413395 2.323346 2.961603 4.291188 4.956521 14 H 1.080838 2.134565 3.391801 3.859493 3.389720 6 7 8 9 10 6 C 0.000000 7 H 1.082595 0.000000 8 H 2.151686 2.490146 0.000000 9 H 3.393351 4.292260 2.465604 0.000000 10 Cl 4.536874 5.619265 4.828246 2.798214 0.000000 11 N 3.720455 4.573237 5.322062 4.653506 3.159249 12 O 4.154087 4.838638 5.960637 5.553946 4.147135 13 O 4.608566 5.498836 6.018962 5.022713 3.076469 14 H 2.154822 2.483677 4.292383 4.939622 4.896036 11 12 13 14 11 N 0.000000 12 O 1.225984 0.000000 13 O 1.219669 2.162606 0.000000 14 H 2.591669 2.566534 3.609650 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.802142 1.616665 0.058571 2 6 0 -0.081141 0.542374 0.030648 3 6 0 0.383874 -0.769899 -0.009567 4 6 0 1.758079 -0.992056 -0.004831 5 6 0 2.641261 0.075468 0.056666 6 6 0 2.166564 1.383181 0.086041 7 1 0 2.853127 2.219315 0.125060 8 1 0 3.706674 -0.119342 0.070550 9 1 0 2.125526 -2.006904 -0.057051 10 17 0 -0.667057 -2.151403 -0.160009 11 7 0 -1.519972 0.883592 0.045415 12 8 0 -1.891287 1.772089 -0.713356 13 8 0 -2.250358 0.295434 0.825287 14 1 0 0.402943 2.621071 0.063067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4987205 1.2055893 0.7057651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.1891289605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.59D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.006938 -0.000445 -0.025073 Ang= 2.98 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998527 -0.001253 0.000173 -0.054250 Ang= -6.22 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) = -896.498574817 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.000951652 0.000118745 0.001137792 2 6 -0.004172921 -0.000059672 -0.000620547 3 6 0.001137473 -0.001048299 0.000623859 4 6 -0.000716711 0.000437550 -0.000251404 5 6 0.000351644 -0.000056361 -0.001022812 6 6 0.000193188 0.000198845 -0.000933225 7 1 0.000343872 0.000009586 0.000200543 8 1 -0.000203956 -0.000052971 -0.000050038 9 1 0.000366036 0.000019656 0.000699843 10 17 -0.001967947 0.000890597 -0.000320594 11 7 -0.004613234 -0.001800049 0.002539762 12 8 0.003460345 -0.001074479 -0.003409280 13 8 0.005404070 0.002489008 0.001229009 14 1 -0.000533512 -0.000072156 0.000177090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404070 RMS 0.001719916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008219577 RMS 0.001700967 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 DE= -1.37D-03 DEPred=-3.79D-03 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.85D-01 DXMaxT set to 4.42D-01 ITU= 0 -1 1 1 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.01307 0.01759 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.01767 0.01842 Eigenvalues --- 0.10355 0.15875 0.15968 0.16004 0.16029 Eigenvalues --- 0.18133 0.22007 0.23152 0.24725 0.25153 Eigenvalues --- 0.26937 0.27739 0.31471 0.34738 0.34813 Eigenvalues --- 0.34860 0.35680 0.38447 0.40341 0.41594 Eigenvalues --- 0.41940 0.42374 0.49176 0.61440 0.75959 Eigenvalues --- 0.95328 RFO step: Lambda=-6.65927138D-04 EMin= 2.72215591D-03 Quartic linear search produced a step of -0.19096. Iteration 1 RMS(Cart)= 0.04701980 RMS(Int)= 0.00261808 Iteration 2 RMS(Cart)= 0.00275938 RMS(Int)= 0.00011395 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00011378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 -0.00074 0.00016 -0.00200 -0.00184 2.62690 R2 2.61638 0.00107 -0.00239 0.00348 0.00108 2.61746 R3 2.04249 0.00039 -0.00055 0.00168 0.00112 2.04361 R4 2.63203 -0.00142 0.00054 0.00128 0.00182 2.63385 R5 2.79455 -0.00361 -0.00040 -0.00899 -0.00939 2.78516 R6 2.63060 -0.00008 0.00343 -0.00222 0.00122 2.63182 R7 3.29249 -0.00050 -0.00947 0.01447 0.00500 3.29749 R8 2.62080 0.00120 -0.00094 0.00215 0.00121 2.62201 R9 2.04201 0.00066 0.00025 0.00268 0.00293 2.04494 R10 2.62958 0.00036 -0.00425 0.00516 0.00090 2.63049 R11 2.04689 -0.00015 -0.00023 -0.00024 -0.00047 2.04642 R12 2.04581 -0.00021 -0.00079 0.00027 -0.00052 2.04529 R13 2.31677 -0.00060 -0.00058 -0.00057 -0.00115 2.31562 R14 2.30484 0.00179 -0.00033 0.00686 0.00653 2.31137 A1 2.08968 -0.00010 -0.00000 0.00058 0.00058 2.09025 A2 2.07514 -0.00036 0.00151 -0.00386 -0.00236 2.07278 A3 2.11836 0.00047 -0.00150 0.00329 0.00178 2.12014 A4 2.11321 0.00053 0.00126 -0.00070 0.00058 2.11380 A5 2.02573 0.00364 0.00137 0.00334 0.00471 2.03045 A6 2.14424 -0.00417 -0.00268 -0.00264 -0.00531 2.13892 A7 2.07128 0.00043 -0.00350 0.00276 -0.00079 2.07049 A8 2.15098 -0.00340 -0.00025 -0.00411 -0.00443 2.14654 A9 2.05918 0.00301 0.00397 0.00239 0.00629 2.06547 A10 2.10129 -0.00035 0.00096 -0.00079 0.00019 2.10149 A11 2.07762 -0.00027 0.00093 -0.00325 -0.00233 2.07529 A12 2.10425 0.00061 -0.00190 0.00406 0.00215 2.10639 A13 2.10258 -0.00023 0.00055 -0.00072 -0.00017 2.10241 A14 2.08118 0.00027 0.00024 0.00090 0.00113 2.08231 A15 2.09936 -0.00003 -0.00078 -0.00015 -0.00093 2.09843 A16 2.08776 -0.00027 0.00078 -0.00105 -0.00027 2.08749 A17 2.08914 0.00048 -0.00088 0.00302 0.00215 2.09129 A18 2.10627 -0.00021 0.00010 -0.00198 -0.00188 2.10439 A19 2.04398 -0.00320 -0.00339 -0.00904 -0.01192 2.03206 A20 2.06891 -0.00501 -0.00162 -0.01055 -0.01165 2.05726 A21 2.16983 0.00822 0.00413 0.01844 0.02308 2.19291 D1 -0.03301 0.00008 0.00080 0.00095 0.00176 -0.03124 D2 3.10926 -0.00013 -0.00372 -0.00103 -0.00472 3.10454 D3 3.11364 0.00004 0.00061 -0.00033 0.00028 3.11393 D4 -0.02727 -0.00018 -0.00391 -0.00231 -0.00620 -0.03347 D5 0.02379 -0.00006 -0.00090 -0.00008 -0.00098 0.02282 D6 -3.12319 -0.00004 0.00006 -0.00130 -0.00125 -3.12444 D7 -3.12299 -0.00002 -0.00070 0.00122 0.00053 -3.12245 D8 0.01321 -0.00000 0.00026 -0.00000 0.00026 0.01348 D9 0.01364 0.00002 0.00057 0.00072 0.00129 0.01493 D10 -3.06318 -0.00086 -0.00457 -0.01869 -0.02321 -3.08639 D11 -3.12868 0.00025 0.00535 0.00284 0.00819 -3.12049 D12 0.07769 -0.00063 0.00022 -0.01657 -0.01631 0.06137 D13 0.80327 -0.00035 -0.00717 -0.12415 -0.13132 0.67195 D14 -2.30700 -0.00067 -0.03265 -0.08578 -0.11841 -2.42541 D15 -2.33763 -0.00056 -0.01173 -0.12617 -0.13791 -2.47554 D16 0.83528 -0.00089 -0.03721 -0.08780 -0.12500 0.71029 D17 0.01466 -0.00014 -0.00188 -0.00327 -0.00516 0.00949 D18 -3.11918 -0.00018 -0.00100 -0.00614 -0.00716 -3.12634 D19 3.09491 0.00046 0.00289 0.01486 0.01780 3.11271 D20 -0.03892 0.00042 0.00378 0.01199 0.01580 -0.02312 D21 -0.02369 0.00018 0.00182 0.00422 0.00604 -0.01765 D22 3.12965 0.00007 0.00106 0.00113 0.00219 3.13184 D23 3.11003 0.00022 0.00094 0.00710 0.00805 3.11808 D24 -0.01982 0.00010 0.00019 0.00401 0.00420 -0.01562 D25 0.00421 -0.00007 -0.00041 -0.00247 -0.00289 0.00131 D26 -3.13194 -0.00009 -0.00138 -0.00126 -0.00263 -3.13457 D27 3.13393 0.00004 0.00035 0.00066 0.00101 3.13494 D28 -0.00221 0.00002 -0.00061 0.00187 0.00127 -0.00095 Item Value Threshold Converged? Maximum Force 0.008220 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.178812 0.001800 NO RMS Displacement 0.047163 0.001200 NO Predicted change in Energy=-3.882680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041090 0.002662 0.048962 2 6 0 0.072940 0.005590 1.438689 3 6 0 1.282300 -0.010152 2.131369 4 6 0 2.468944 -0.010777 1.402338 5 6 0 2.441046 0.015371 0.015358 6 6 0 1.227237 0.021389 -0.666021 7 1 0 1.203359 0.035233 -1.747989 8 1 0 3.374503 0.023637 -0.533552 9 1 0 3.410311 -0.037415 1.935383 10 17 0 1.379314 -0.088071 3.871882 11 7 0 -1.232330 0.033740 2.122566 12 8 0 -2.127588 -0.632688 1.616671 13 8 0 -1.345984 0.748560 3.108540 14 1 0 -0.918515 -0.010950 -0.449502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390094 0.000000 3 C 2.424291 1.393774 0.000000 4 C 2.779619 2.396336 1.392699 0.000000 5 C 2.400225 2.762950 2.412643 1.387507 0.000000 6 C 1.385098 2.400511 2.798110 2.412670 1.391993 7 H 2.140318 3.381366 3.880427 3.395347 2.154450 8 H 3.383993 3.845826 3.388253 2.137496 1.082919 9 H 3.861585 3.374403 2.137190 1.082135 2.151454 10 Cl 4.051394 2.763298 1.744955 2.700355 4.001344 11 N 2.433598 1.473842 2.515028 3.770960 4.234897 12 O 2.750372 2.298130 3.504254 4.643363 4.884321 13 O 3.441127 2.313818 2.904890 4.247516 4.944384 14 H 1.081432 2.132726 3.391826 3.860595 3.391672 6 7 8 9 10 6 C 0.000000 7 H 1.082320 0.000000 8 H 2.151349 2.487742 0.000000 9 H 3.396552 4.294547 2.469949 0.000000 10 Cl 4.541769 5.623976 4.837469 2.806696 0.000000 11 N 3.718311 4.573158 5.317704 4.646957 3.145732 12 O 4.110152 4.781449 5.943671 5.578911 4.204871 13 O 4.625749 5.531171 6.006109 4.961491 2.951252 14 H 2.156891 2.488082 4.293981 4.942379 4.894929 11 12 13 14 11 N 0.000000 12 O 1.225375 0.000000 13 O 1.223122 2.178170 0.000000 14 H 2.591527 2.473355 3.663229 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.856323 1.590021 0.058863 2 6 0 -0.063087 0.548086 0.021172 3 6 0 0.355596 -0.780582 -0.023015 4 6 0 1.721833 -1.050500 -0.010608 5 6 0 2.641855 -0.014019 0.056039 6 6 0 2.212380 1.309622 0.090209 7 1 0 2.928622 2.119776 0.135662 8 1 0 3.699788 -0.244614 0.073838 9 1 0 2.052111 -2.079855 -0.059203 10 17 0 -0.752726 -2.122151 -0.152161 11 7 0 -1.486234 0.930926 0.038406 12 8 0 -1.790889 1.927096 -0.606863 13 8 0 -2.249075 0.265604 0.725026 14 1 0 0.489779 2.607412 0.066345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5030373 1.2235089 0.7032856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2865855460 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999822 -0.006672 0.000967 0.017645 Ang= -2.16 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) = -896.498843029 A.U. after 14 cycles NFock= 14 Conv=0.81D-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 0.001332952 -0.000135298 -0.000725818 2 6 -0.001803163 -0.000338290 0.000700385 3 6 0.001250446 0.000652810 0.001171809 4 6 -0.000124759 -0.000233514 0.001324320 5 6 -0.000299386 0.000015149 -0.000513113 6 6 0.000195541 -0.000055784 -0.000253765 7 1 0.000126544 0.000060484 0.000034113 8 1 0.000025485 -0.000004494 0.000000973 9 1 -0.000394116 -0.000025219 -0.000051635 10 17 0.000769947 -0.000270920 -0.001944554 11 7 0.000121089 0.002904887 0.000194215 12 8 -0.000582383 -0.000055186 0.001830621 13 8 -0.000730932 -0.002601558 -0.002174618 14 1 0.000112735 0.000086932 0.000407067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904887 RMS 0.000986251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003204920 RMS 0.000788807 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 11 12 DE= -2.68D-04 DEPred=-3.88D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 7.4365D-01 7.8670D-01 Trust test= 6.91D-01 RLast= 2.62D-01 DXMaxT set to 7.44D-01 ITU= 1 0 -1 1 1 1 -1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01306 0.01758 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01906 Eigenvalues --- 0.11543 0.15756 0.15929 0.16004 0.16016 Eigenvalues --- 0.18279 0.21994 0.22703 0.24530 0.24987 Eigenvalues --- 0.27524 0.29648 0.32233 0.34683 0.34815 Eigenvalues --- 0.34848 0.35557 0.39088 0.40565 0.41690 Eigenvalues --- 0.41738 0.44575 0.47722 0.62394 0.75956 Eigenvalues --- 0.94897 RFO step: Lambda=-5.49366334D-05 EMin= 2.91195444D-03 Quartic linear search produced a step of -0.24605. Iteration 1 RMS(Cart)= 0.01011904 RMS(Int)= 0.00012389 Iteration 2 RMS(Cart)= 0.00012358 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62690 0.00075 0.00045 0.00089 0.00135 2.62824 R2 2.61746 0.00018 -0.00027 0.00102 0.00075 2.61821 R3 2.04361 -0.00029 -0.00028 -0.00026 -0.00054 2.04307 R4 2.63385 0.00152 -0.00045 0.00318 0.00273 2.63658 R5 2.78516 0.00099 0.00231 -0.00019 0.00212 2.78728 R6 2.63182 -0.00087 -0.00030 -0.00063 -0.00094 2.63089 R7 3.29749 -0.00188 -0.00123 -0.00540 -0.00663 3.29086 R8 2.62201 0.00026 -0.00030 0.00105 0.00075 2.62276 R9 2.04494 -0.00037 -0.00072 0.00020 -0.00052 2.04442 R10 2.63049 -0.00046 -0.00022 -0.00073 -0.00095 2.62953 R11 2.04642 0.00002 0.00012 -0.00007 0.00004 2.04646 R12 2.04529 -0.00004 0.00013 -0.00026 -0.00013 2.04516 R13 2.31562 -0.00030 0.00028 -0.00017 0.00011 2.31574 R14 2.31137 -0.00320 -0.00161 -0.00385 -0.00546 2.30591 A1 2.09025 0.00079 -0.00014 0.00285 0.00271 2.09296 A2 2.07278 -0.00071 0.00058 -0.00343 -0.00285 2.06993 A3 2.12014 -0.00008 -0.00044 0.00058 0.00014 2.12028 A4 2.11380 -0.00146 -0.00014 -0.00334 -0.00349 2.11031 A5 2.03045 0.00069 -0.00116 0.00471 0.00356 2.03400 A6 2.13892 0.00078 0.00131 -0.00138 -0.00007 2.13885 A7 2.07049 0.00055 0.00019 0.00065 0.00085 2.07134 A8 2.14654 0.00117 0.00109 0.00131 0.00241 2.14895 A9 2.06547 -0.00173 -0.00155 -0.00214 -0.00369 2.06178 A10 2.10149 0.00027 -0.00005 0.00122 0.00117 2.10265 A11 2.07529 -0.00029 0.00057 -0.00197 -0.00140 2.07389 A12 2.10639 0.00001 -0.00053 0.00076 0.00023 2.10663 A13 2.10241 -0.00005 0.00004 -0.00054 -0.00050 2.10191 A14 2.08231 0.00001 -0.00028 0.00042 0.00015 2.08246 A15 2.09843 0.00004 0.00023 0.00012 0.00035 2.09878 A16 2.08749 -0.00010 0.00007 -0.00083 -0.00076 2.08673 A17 2.09129 0.00018 -0.00053 0.00150 0.00097 2.09226 A18 2.10439 -0.00008 0.00046 -0.00068 -0.00022 2.10418 A19 2.03206 0.00166 0.00293 0.00054 0.00345 2.03551 A20 2.05726 0.00063 0.00287 -0.00261 0.00024 2.05750 A21 2.19291 -0.00222 -0.00568 0.00247 -0.00323 2.18968 D1 -0.03124 0.00001 -0.00043 0.00165 0.00121 -0.03003 D2 3.10454 0.00002 0.00116 -0.00035 0.00082 3.10536 D3 3.11393 0.00007 -0.00007 0.00308 0.00301 3.11693 D4 -0.03347 0.00008 0.00153 0.00108 0.00261 -0.03086 D5 0.02282 0.00007 0.00024 0.00142 0.00166 0.02447 D6 -3.12444 0.00006 0.00031 0.00128 0.00159 -3.12285 D7 -3.12245 0.00000 -0.00013 -0.00006 -0.00020 -3.12265 D8 0.01348 -0.00001 -0.00006 -0.00020 -0.00027 0.01321 D9 0.01493 -0.00010 -0.00032 -0.00404 -0.00436 0.01057 D10 -3.08639 0.00030 0.00571 0.00122 0.00693 -3.07946 D11 -3.12049 -0.00011 -0.00202 -0.00194 -0.00395 -3.12443 D12 0.06137 0.00029 0.00401 0.00333 0.00735 0.06872 D13 0.67195 0.00098 0.03231 -0.00152 0.03079 0.70274 D14 -2.42541 -0.00055 0.02913 -0.01073 0.01840 -2.40701 D15 -2.47554 0.00098 0.03393 -0.00356 0.03037 -2.44517 D16 0.71029 -0.00055 0.03076 -0.01277 0.01798 0.72827 D17 0.00949 0.00012 0.00127 0.00339 0.00466 0.01415 D18 -3.12634 0.00012 0.00176 0.00290 0.00467 -3.12167 D19 3.11271 -0.00020 -0.00438 -0.00155 -0.00593 3.10678 D20 -0.02312 -0.00019 -0.00389 -0.00203 -0.00592 -0.02904 D21 -0.01765 -0.00007 -0.00149 -0.00044 -0.00193 -0.01958 D22 3.13184 -0.00004 -0.00054 -0.00089 -0.00143 3.13041 D23 3.11808 -0.00008 -0.00198 0.00004 -0.00194 3.11614 D24 -0.01562 -0.00005 -0.00103 -0.00041 -0.00145 -0.01706 D25 0.00131 -0.00002 0.00071 -0.00197 -0.00126 0.00005 D26 -3.13457 -0.00001 0.00065 -0.00184 -0.00120 -3.13577 D27 3.13494 -0.00005 -0.00025 -0.00152 -0.00176 3.13317 D28 -0.00095 -0.00004 -0.00031 -0.00139 -0.00170 -0.00265 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.043114 0.001800 NO RMS Displacement 0.010117 0.001200 NO Predicted change in Energy=-6.425316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042643 0.005873 0.047416 2 6 0 0.070339 0.008393 1.437945 3 6 0 1.281301 -0.006954 2.130749 4 6 0 2.467745 -0.012014 1.402355 5 6 0 2.442009 0.014973 0.014950 6 6 0 1.229354 0.023982 -0.667420 7 1 0 1.206848 0.039591 -1.749325 8 1 0 3.376254 0.021058 -0.532689 9 1 0 3.407835 -0.042785 1.936865 10 17 0 1.383353 -0.095310 3.866957 11 7 0 -1.235547 0.036124 2.123082 12 8 0 -2.124259 -0.655265 1.639486 13 8 0 -1.354584 0.763735 3.095392 14 1 0 -0.916663 -0.005272 -0.451066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390806 0.000000 3 C 2.423780 1.395221 0.000000 4 C 2.778003 2.397757 1.392205 0.000000 5 C 2.399603 2.765823 2.413365 1.387906 0.000000 6 C 1.385497 2.403356 2.798822 2.412235 1.391489 7 H 2.141213 3.383979 3.881067 3.394939 2.153810 8 H 3.383743 3.848718 3.388734 2.137961 1.082940 9 H 3.859650 3.374969 2.135655 1.081858 2.151723 10 Cl 4.049275 2.763125 1.741448 2.693902 3.996357 11 N 2.437842 1.474965 2.517228 3.773081 4.238996 12 O 2.768980 2.301591 3.501354 4.642898 4.892764 13 O 3.437550 2.312591 2.910736 4.251866 4.946098 14 H 1.081146 2.131366 3.390695 3.858683 3.390909 6 7 8 9 10 6 C 0.000000 7 H 1.082252 0.000000 8 H 2.151125 2.487342 0.000000 9 H 3.395959 4.294080 2.470581 0.000000 10 Cl 4.538560 5.620674 4.831365 2.797596 0.000000 11 N 3.723277 4.578301 5.321847 4.647785 3.149129 12 O 4.126731 4.802410 5.952428 5.573834 4.192674 13 O 4.624146 5.527803 6.007942 4.967222 2.971459 14 H 2.157094 2.489335 4.293774 4.940132 4.893210 11 12 13 14 11 N 0.000000 12 O 1.225435 0.000000 13 O 1.220235 2.173850 0.000000 14 H 2.594154 2.500237 3.655203 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.843657 1.597596 0.060284 2 6 0 -0.069872 0.549486 0.024595 3 6 0 0.361950 -0.776550 -0.017826 4 6 0 1.730084 -1.034223 -0.010938 5 6 0 2.642571 0.009527 0.054148 6 6 0 2.202572 1.329133 0.089960 7 1 0 2.912401 2.144826 0.135297 8 1 0 3.702338 -0.212814 0.068929 9 1 0 2.067801 -2.060718 -0.062629 10 17 0 -0.727476 -2.128276 -0.154307 11 7 0 -1.497726 0.918863 0.042354 12 8 0 -1.821911 1.891035 -0.629566 13 8 0 -2.248739 0.260986 0.743890 14 1 0 0.468068 2.611367 0.069220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5041914 1.2190475 0.7038562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.1699536501 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.001083 -0.000318 -0.004989 Ang= 0.59 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) = -896.498905870 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.000537570 0.000013064 0.000186263 2 6 -0.000561860 0.000061737 -0.000096086 3 6 0.000308830 -0.000216434 -0.000217059 4 6 -0.000081552 0.000070373 0.000437387 5 6 -0.000074643 0.000049659 -0.000105030 6 6 -0.000114750 -0.000057116 0.000062614 7 1 -0.000011707 0.000006169 0.000012127 8 1 0.000010659 -0.000010968 0.000011820 9 1 -0.000186236 0.000004620 -0.000044017 10 17 0.000001878 0.000040830 -0.000216301 11 7 0.000501083 -0.000153171 -0.000758464 12 8 -0.000036506 0.000012330 0.000198052 13 8 -0.000172442 0.000193772 0.000476169 14 1 -0.000120324 -0.000014865 0.000052524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758464 RMS 0.000237649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512256 RMS 0.000130860 Search for a local minimum. Step number 13 out of a maximum of 73 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 7 8 9 11 12 13 DE= -6.28D-05 DEPred=-6.43D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 1.2507D+00 1.6447D-01 Trust test= 9.78D-01 RLast= 5.48D-02 DXMaxT set to 7.44D-01 ITU= 1 1 0 -1 1 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00301 0.01305 0.01763 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01774 0.01973 Eigenvalues --- 0.11092 0.15509 0.15956 0.15998 0.16009 Eigenvalues --- 0.18509 0.21819 0.22434 0.24629 0.24869 Eigenvalues --- 0.27751 0.28834 0.32560 0.34778 0.34829 Eigenvalues --- 0.34858 0.36021 0.38757 0.40486 0.41387 Eigenvalues --- 0.42058 0.45786 0.47978 0.63954 0.75845 Eigenvalues --- 0.96055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-4.14307997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04755 -0.04755 Iteration 1 RMS(Cart)= 0.00099432 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62824 -0.00029 0.00006 -0.00081 -0.00074 2.62750 R2 2.61821 -0.00016 0.00004 -0.00046 -0.00043 2.61778 R3 2.04307 0.00008 -0.00003 0.00027 0.00024 2.04331 R4 2.63658 -0.00004 0.00013 -0.00016 -0.00003 2.63655 R5 2.78728 -0.00030 0.00010 -0.00124 -0.00114 2.78614 R6 2.63089 -0.00042 -0.00004 -0.00106 -0.00110 2.62978 R7 3.29086 -0.00022 -0.00032 -0.00043 -0.00074 3.29012 R8 2.62276 0.00007 0.00004 0.00018 0.00021 2.62298 R9 2.04442 -0.00018 -0.00002 -0.00027 -0.00030 2.04412 R10 2.62953 -0.00004 -0.00005 -0.00014 -0.00019 2.62935 R11 2.04646 0.00000 0.00000 0.00000 0.00001 2.04647 R12 2.04516 -0.00001 -0.00001 -0.00004 -0.00005 2.04511 R13 2.31574 -0.00006 0.00001 -0.00013 -0.00012 2.31562 R14 2.30591 0.00051 -0.00026 0.00119 0.00093 2.30684 A1 2.09296 0.00012 0.00013 0.00050 0.00062 2.09359 A2 2.06993 -0.00016 -0.00014 -0.00092 -0.00105 2.06888 A3 2.12028 0.00005 0.00001 0.00042 0.00043 2.12071 A4 2.11031 -0.00014 -0.00017 -0.00056 -0.00073 2.10959 A5 2.03400 0.00024 0.00017 0.00078 0.00095 2.03495 A6 2.13885 -0.00010 -0.00000 -0.00021 -0.00022 2.13864 A7 2.07134 0.00017 0.00004 0.00058 0.00062 2.07196 A8 2.14895 -0.00006 0.00011 -0.00005 0.00006 2.14901 A9 2.06178 -0.00011 -0.00018 -0.00036 -0.00054 2.06125 A10 2.10265 -0.00006 0.00006 -0.00020 -0.00015 2.10250 A11 2.07389 -0.00002 -0.00007 -0.00024 -0.00030 2.07359 A12 2.10663 0.00008 0.00001 0.00044 0.00045 2.10708 A13 2.10191 -0.00005 -0.00002 -0.00014 -0.00017 2.10175 A14 2.08246 0.00001 0.00001 -0.00002 -0.00001 2.08244 A15 2.09878 0.00004 0.00002 0.00016 0.00017 2.09896 A16 2.08673 -0.00004 -0.00004 -0.00017 -0.00021 2.08652 A17 2.09226 0.00001 0.00005 -0.00000 0.00004 2.09231 A18 2.10418 0.00003 -0.00001 0.00018 0.00017 2.10435 A19 2.03551 0.00014 0.00016 0.00030 0.00046 2.03597 A20 2.05750 0.00011 0.00001 0.00050 0.00051 2.05801 A21 2.18968 -0.00025 -0.00015 -0.00076 -0.00092 2.18877 D1 -0.03003 -0.00002 0.00006 -0.00142 -0.00136 -0.03139 D2 3.10536 -0.00001 0.00004 -0.00024 -0.00020 3.10516 D3 3.11693 -0.00002 0.00014 -0.00160 -0.00146 3.11548 D4 -0.03086 -0.00001 0.00012 -0.00042 -0.00030 -0.03116 D5 0.02447 -0.00002 0.00008 -0.00109 -0.00101 0.02347 D6 -3.12285 0.00000 0.00008 0.00018 0.00025 -3.12260 D7 -3.12265 -0.00002 -0.00001 -0.00090 -0.00091 -3.12356 D8 0.01321 0.00001 -0.00001 0.00036 0.00035 0.01356 D9 0.01057 0.00005 -0.00021 0.00328 0.00307 0.01365 D10 -3.07946 -0.00001 0.00033 -0.00061 -0.00028 -3.07974 D11 -3.12443 0.00004 -0.00019 0.00203 0.00184 -3.12260 D12 0.06872 -0.00003 0.00035 -0.00186 -0.00151 0.06721 D13 0.70274 0.00010 0.00146 0.00073 0.00219 0.70493 D14 -2.40701 -0.00010 0.00087 -0.00049 0.00039 -2.40662 D15 -2.44517 0.00011 0.00144 0.00193 0.00337 -2.44180 D16 0.72827 -0.00009 0.00086 0.00071 0.00157 0.72983 D17 0.01415 -0.00005 0.00022 -0.00268 -0.00246 0.01169 D18 -3.12167 -0.00003 0.00022 -0.00194 -0.00172 -3.12339 D19 3.10678 0.00002 -0.00028 0.00102 0.00074 3.10752 D20 -0.02904 0.00003 -0.00028 0.00176 0.00148 -0.02756 D21 -0.01958 0.00001 -0.00009 0.00023 0.00014 -0.01944 D22 3.13041 0.00002 -0.00007 0.00110 0.00104 3.13144 D23 3.11614 -0.00001 -0.00009 -0.00053 -0.00062 3.11552 D24 -0.01706 0.00001 -0.00007 0.00034 0.00028 -0.01679 D25 0.00005 0.00003 -0.00006 0.00169 0.00163 0.00168 D26 -3.13577 0.00001 -0.00006 0.00042 0.00036 -3.13541 D27 3.13317 0.00001 -0.00008 0.00081 0.00072 3.13390 D28 -0.00265 -0.00001 -0.00008 -0.00047 -0.00055 -0.00319 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-2.071756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043071 0.005790 0.047234 2 6 0 0.069968 0.008524 1.437386 3 6 0 1.280996 -0.008607 2.129998 4 6 0 2.467308 -0.011918 1.402493 5 6 0 2.442013 0.015585 0.014978 6 6 0 1.229554 0.023523 -0.667553 7 1 0 1.207037 0.039193 -1.749429 8 1 0 3.376444 0.022062 -0.532347 9 1 0 3.406859 -0.042443 1.937646 10 17 0 1.383247 -0.096395 3.865830 11 7 0 -1.235114 0.036881 2.122731 12 8 0 -2.123917 -0.655844 1.641380 13 8 0 -1.354248 0.765104 3.095190 14 1 0 -0.916591 -0.005327 -0.450843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390414 0.000000 3 C 2.422926 1.395204 0.000000 4 C 2.777402 2.397681 1.391621 0.000000 5 C 2.399179 2.765844 2.412853 1.388019 0.000000 6 C 1.385271 2.403254 2.798208 2.412132 1.391391 7 H 2.141012 3.383734 3.880427 3.394925 2.153801 8 H 3.383423 3.848741 3.388203 2.138057 1.082943 9 H 3.858892 3.374566 2.134815 1.081700 2.151963 10 Cl 4.048232 2.762798 1.741055 2.692648 3.995321 11 N 2.437706 1.474361 2.516532 3.772141 4.238436 12 O 2.770360 2.301332 3.500157 4.642311 4.893232 13 O 3.437891 2.312817 2.911140 4.251267 4.945815 14 H 1.081276 2.130469 3.389712 3.858196 3.390819 6 7 8 9 10 6 C 0.000000 7 H 1.082225 0.000000 8 H 2.151144 2.487551 0.000000 9 H 3.395889 4.294229 2.471021 0.000000 10 Cl 4.537572 5.619659 4.830199 2.795677 0.000000 11 N 3.722962 4.577962 5.321289 4.646338 3.148328 12 O 4.127769 4.803740 5.953034 5.572568 4.190627 13 O 4.624306 5.527881 6.007544 4.965902 2.971522 14 H 2.157252 2.489600 4.293896 4.939481 4.891954 11 12 13 14 11 N 0.000000 12 O 1.225372 0.000000 13 O 1.220728 2.173717 0.000000 14 H 2.593554 2.501640 3.655059 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.843564 1.597536 0.059946 2 6 0 -0.070063 0.550016 0.024766 3 6 0 0.362267 -0.775791 -0.019075 4 6 0 1.729742 -1.033758 -0.010388 5 6 0 2.642382 0.009993 0.054935 6 6 0 2.202344 1.329521 0.089323 7 1 0 2.911957 2.145375 0.134502 8 1 0 3.702121 -0.212466 0.070161 9 1 0 2.066862 -2.060309 -0.061569 10 17 0 -0.726454 -2.127674 -0.154618 11 7 0 -1.497555 0.918357 0.043036 12 8 0 -1.823521 1.888704 -0.630543 13 8 0 -2.248599 0.260435 0.745355 14 1 0 0.467205 2.611160 0.068627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5050833 1.2189378 0.7041290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2381057660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000027 -0.000169 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.498907656 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000012520 -0.000002856 0.000008669 2 6 -0.000248259 -0.000024026 0.000062443 3 6 0.000079057 0.000156960 0.000043088 4 6 0.000103784 -0.000063450 0.000068939 5 6 0.000027444 -0.000043120 -0.000055780 6 6 0.000026570 0.000046820 -0.000025526 7 1 -0.000005285 -0.000009978 -0.000002418 8 1 0.000003337 0.000013454 0.000003682 9 1 -0.000066905 0.000005228 -0.000046428 10 17 -0.000038366 -0.000029979 0.000019484 11 7 0.000107492 -0.000054429 -0.000011582 12 8 -0.000028169 0.000000214 -0.000022290 13 8 0.000052762 0.000006774 -0.000033629 14 1 -0.000025982 -0.000001612 -0.000008654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248259 RMS 0.000061396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149229 RMS 0.000036052 Search for a local minimum. Step number 14 out of a maximum of 73 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 7 8 9 11 12 13 14 DE= -1.79D-06 DEPred=-2.07D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-03 DXNew= 1.2507D+00 2.4648D-02 Trust test= 8.62D-01 RLast= 8.22D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 -1 1 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00299 0.01311 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01768 0.01817 0.02259 Eigenvalues --- 0.11377 0.15068 0.15940 0.15976 0.16009 Eigenvalues --- 0.18375 0.20387 0.22089 0.24407 0.25173 Eigenvalues --- 0.26100 0.28835 0.34405 0.34790 0.34839 Eigenvalues --- 0.34909 0.35976 0.39161 0.39865 0.41352 Eigenvalues --- 0.43014 0.46416 0.47885 0.64080 0.75509 Eigenvalues --- 0.95745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-5.44497888D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54218 0.45357 0.00425 Iteration 1 RMS(Cart)= 0.00054683 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62750 0.00002 0.00033 -0.00038 -0.00005 2.62746 R2 2.61778 0.00005 0.00019 -0.00016 0.00003 2.61782 R3 2.04331 0.00003 -0.00011 0.00021 0.00010 2.04341 R4 2.63655 0.00008 0.00000 0.00031 0.00031 2.63686 R5 2.78614 -0.00015 0.00051 -0.00111 -0.00059 2.78555 R6 2.62978 0.00005 0.00051 -0.00049 0.00002 2.62981 R7 3.29012 0.00002 0.00037 -0.00038 -0.00001 3.29010 R8 2.62298 0.00006 -0.00010 0.00023 0.00013 2.62310 R9 2.04412 -0.00008 0.00014 -0.00024 -0.00010 2.04401 R10 2.62935 0.00003 0.00009 -0.00007 0.00002 2.62937 R11 2.04647 0.00000 -0.00000 0.00000 -0.00000 2.04647 R12 2.04511 0.00000 0.00002 -0.00003 -0.00000 2.04510 R13 2.31562 0.00003 0.00005 -0.00006 -0.00001 2.31561 R14 2.30684 -0.00003 -0.00040 0.00049 0.00009 2.30693 A1 2.09359 0.00001 -0.00030 0.00045 0.00016 2.09374 A2 2.06888 -0.00001 0.00049 -0.00071 -0.00022 2.06866 A3 2.12071 0.00000 -0.00020 0.00026 0.00006 2.12077 A4 2.10959 -0.00002 0.00035 -0.00052 -0.00017 2.10941 A5 2.03495 0.00006 -0.00045 0.00070 0.00025 2.03521 A6 2.13864 -0.00004 0.00010 -0.00018 -0.00008 2.13855 A7 2.07196 0.00001 -0.00029 0.00033 0.00005 2.07201 A8 2.14901 -0.00007 -0.00004 -0.00013 -0.00017 2.14884 A9 2.06125 0.00006 0.00026 -0.00023 0.00003 2.06127 A10 2.10250 -0.00001 0.00006 -0.00005 0.00002 2.10252 A11 2.07359 0.00001 0.00015 -0.00017 -0.00002 2.07357 A12 2.10708 -0.00001 -0.00021 0.00021 0.00001 2.10708 A13 2.10175 -0.00001 0.00008 -0.00013 -0.00005 2.10170 A14 2.08244 -0.00000 0.00001 -0.00000 0.00000 2.08245 A15 2.09896 0.00001 -0.00008 0.00013 0.00005 2.09901 A16 2.08652 0.00001 0.00010 -0.00009 0.00000 2.08653 A17 2.09231 -0.00001 -0.00002 -0.00001 -0.00003 2.09227 A18 2.10435 0.00000 -0.00008 0.00010 0.00003 2.10437 A19 2.03597 0.00005 -0.00023 0.00047 0.00024 2.03621 A20 2.05801 -0.00009 -0.00024 0.00004 -0.00020 2.05781 A21 2.18877 0.00004 0.00043 -0.00048 -0.00004 2.18872 D1 -0.03139 0.00001 0.00062 -0.00015 0.00047 -0.03092 D2 3.10516 0.00001 0.00009 0.00020 0.00029 3.10545 D3 3.11548 0.00001 0.00065 -0.00031 0.00035 3.11582 D4 -0.03116 0.00000 0.00012 0.00004 0.00017 -0.03099 D5 0.02347 0.00001 0.00045 0.00020 0.00065 0.02411 D6 -3.12260 -0.00000 -0.00012 -0.00004 -0.00016 -3.12276 D7 -3.12356 0.00002 0.00042 0.00035 0.00077 -3.12279 D8 0.01356 -0.00000 -0.00016 0.00012 -0.00004 0.01352 D9 0.01365 -0.00004 -0.00139 -0.00006 -0.00144 0.01220 D10 -3.07974 0.00001 0.00010 0.00083 0.00093 -3.07881 D11 -3.12260 -0.00003 -0.00082 -0.00043 -0.00126 -3.12385 D12 0.06721 0.00002 0.00066 0.00045 0.00112 0.06832 D13 0.70493 -0.00002 -0.00113 -0.00030 -0.00143 0.70350 D14 -2.40662 0.00001 -0.00026 -0.00119 -0.00144 -2.40806 D15 -2.44180 -0.00002 -0.00167 0.00006 -0.00161 -2.44341 D16 0.72983 0.00001 -0.00079 -0.00083 -0.00162 0.72821 D17 0.01169 0.00003 0.00111 0.00022 0.00132 0.01302 D18 -3.12339 0.00002 0.00077 0.00018 0.00094 -3.12245 D19 3.10752 -0.00002 -0.00031 -0.00062 -0.00094 3.10658 D20 -0.02756 -0.00003 -0.00065 -0.00066 -0.00132 -0.02888 D21 -0.01944 -0.00000 -0.00006 -0.00018 -0.00024 -0.01967 D22 3.13144 -0.00002 -0.00047 -0.00019 -0.00066 3.13078 D23 3.11552 0.00000 0.00029 -0.00014 0.00015 3.11567 D24 -0.01679 -0.00001 -0.00012 -0.00015 -0.00027 -0.01706 D25 0.00168 -0.00002 -0.00074 -0.00002 -0.00076 0.00091 D26 -3.13541 0.00000 -0.00016 0.00021 0.00005 -3.13536 D27 3.13390 -0.00001 -0.00032 -0.00001 -0.00033 3.13356 D28 -0.00319 0.00001 0.00026 0.00023 0.00048 -0.00271 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-2.722219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043089 0.005872 0.047208 2 6 0 0.069767 0.008834 1.437339 3 6 0 1.280961 -0.007401 2.130014 4 6 0 2.467291 -0.011804 1.402521 5 6 0 2.442058 0.015337 0.014929 6 6 0 1.229584 0.023718 -0.667590 7 1 0 1.207031 0.039056 -1.749468 8 1 0 3.376511 0.021586 -0.532359 9 1 0 3.406758 -0.042527 1.937699 10 17 0 1.383024 -0.096222 3.865796 11 7 0 -1.234983 0.036661 2.122662 12 8 0 -2.124131 -0.655267 1.640813 13 8 0 -1.353686 0.763909 3.095962 14 1 0 -0.916647 -0.005623 -0.450833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390390 0.000000 3 C 2.422929 1.395368 0.000000 4 C 2.777398 2.397865 1.391633 0.000000 5 C 2.399205 2.766054 2.412934 1.388087 0.000000 6 C 1.385288 2.403356 2.798249 2.412165 1.391401 7 H 2.141006 3.383788 3.880465 3.394978 2.153823 8 H 3.383467 3.848952 3.388274 2.138120 1.082943 9 H 3.858830 3.374686 2.134768 1.081646 2.151985 10 Cl 4.048143 2.762804 1.741047 2.692672 3.995394 11 N 2.437607 1.474047 2.516340 3.771973 4.238352 12 O 2.770113 2.301222 3.500529 4.642411 4.893189 13 O 3.438096 2.312443 2.910213 4.250804 4.945786 14 H 1.081328 2.130356 3.389728 3.858237 3.390911 6 7 8 9 10 6 C 0.000000 7 H 1.082222 0.000000 8 H 2.151183 2.487631 0.000000 9 H 3.395880 4.294258 2.471074 0.000000 10 Cl 4.537567 5.619650 4.830283 2.795701 0.000000 11 N 3.722870 4.577863 5.321207 4.646100 3.148037 12 O 4.127608 4.803408 5.952972 5.572641 4.190850 13 O 4.624445 5.528189 6.007539 4.965254 2.970194 14 H 2.157348 2.489670 4.294019 4.939461 4.891828 11 12 13 14 11 N 0.000000 12 O 1.225369 0.000000 13 O 1.220776 2.173731 0.000000 14 H 2.593454 2.501007 3.655535 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.844184 1.597223 0.060049 2 6 0 -0.069974 0.550191 0.025062 3 6 0 0.361944 -0.775946 -0.018028 4 6 0 1.729346 -1.034401 -0.010540 5 6 0 2.642469 0.009039 0.054459 6 6 0 2.202883 1.328713 0.089431 7 1 0 2.912771 2.144341 0.134307 8 1 0 3.702123 -0.213839 0.069371 9 1 0 2.066018 -2.061027 -0.062029 10 17 0 -0.727364 -2.127238 -0.154651 11 7 0 -1.497065 0.918852 0.042922 12 8 0 -1.822653 1.889957 -0.629741 13 8 0 -2.248535 0.260252 0.744229 14 1 0 0.468117 2.611014 0.068461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5052604 1.2190668 0.7041257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2548381007 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000054 0.000003 0.000184 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.498907879 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000047100 0.000002282 -0.000020853 2 6 -0.000033430 0.000024832 0.000047912 3 6 0.000012223 -0.000065918 -0.000004227 4 6 0.000047292 0.000025596 0.000030343 5 6 -0.000000439 0.000011484 -0.000011025 6 6 0.000033260 -0.000015059 -0.000011240 7 1 -0.000003062 0.000002050 -0.000003321 8 1 0.000001698 -0.000002685 0.000002723 9 1 -0.000034846 0.000001456 -0.000030184 10 17 -0.000002165 0.000014832 0.000024175 11 7 0.000031866 0.000024388 0.000063891 12 8 -0.000028813 -0.000020519 -0.000036005 13 8 0.000012549 -0.000007149 -0.000044744 14 1 0.000010967 0.000004411 -0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065918 RMS 0.000026882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046140 RMS 0.000015484 Search for a local minimum. Step number 15 out of a maximum of 73 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 7 8 9 11 12 13 14 15 DE= -2.23D-07 DEPred=-2.72D-07 R= 8.19D-01 Trust test= 8.19D-01 RLast= 4.92D-03 DXMaxT set to 7.44D-01 ITU= 0 1 1 1 0 -1 1 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00309 0.01311 0.01759 0.01764 0.01765 Eigenvalues --- 0.01765 0.01768 0.01770 0.01817 0.03173 Eigenvalues --- 0.11460 0.15208 0.15900 0.15989 0.16013 Eigenvalues --- 0.18453 0.18837 0.22045 0.24263 0.25018 Eigenvalues --- 0.25990 0.28642 0.34114 0.34787 0.34808 Eigenvalues --- 0.34932 0.35829 0.39126 0.39709 0.41285 Eigenvalues --- 0.42750 0.45975 0.48654 0.64751 0.73939 Eigenvalues --- 0.95758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-8.97018204D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62407 0.34370 0.03831 -0.00609 Iteration 1 RMS(Cart)= 0.00028030 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62746 0.00004 0.00005 0.00003 0.00008 2.62754 R2 2.61782 0.00003 0.00001 0.00006 0.00007 2.61788 R3 2.04341 -0.00001 -0.00005 0.00004 -0.00001 2.04341 R4 2.63686 0.00003 -0.00010 0.00015 0.00005 2.63691 R5 2.78555 -0.00002 0.00027 -0.00036 -0.00009 2.78546 R6 2.62981 0.00002 0.00002 0.00002 0.00004 2.62985 R7 3.29010 0.00002 -0.00001 0.00008 0.00007 3.29017 R8 2.62310 0.00001 -0.00005 0.00009 0.00003 2.62314 R9 2.04401 -0.00005 0.00004 -0.00010 -0.00005 2.04396 R10 2.62937 -0.00000 -0.00001 0.00001 0.00000 2.62937 R11 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R12 2.04510 0.00000 0.00000 0.00001 0.00001 2.04511 R13 2.31561 0.00005 0.00001 0.00004 0.00005 2.31566 R14 2.30693 -0.00004 -0.00010 0.00002 -0.00008 2.30686 A1 2.09374 -0.00001 -0.00006 0.00005 -0.00002 2.09372 A2 2.06866 0.00001 0.00010 -0.00004 0.00006 2.06872 A3 2.12077 -0.00001 -0.00004 -0.00001 -0.00005 2.12073 A4 2.10941 -0.00000 0.00007 -0.00009 -0.00002 2.10939 A5 2.03521 -0.00001 -0.00010 0.00010 -0.00000 2.03520 A6 2.13855 0.00002 0.00004 -0.00001 0.00002 2.13858 A7 2.07201 -0.00000 -0.00003 0.00005 0.00002 2.07203 A8 2.14884 -0.00000 0.00008 -0.00012 -0.00005 2.14880 A9 2.06127 0.00001 -0.00002 0.00007 0.00006 2.06133 A10 2.10252 0.00001 0.00001 -0.00001 -0.00001 2.10251 A11 2.07357 0.00001 0.00001 0.00005 0.00006 2.07363 A12 2.10708 -0.00001 -0.00002 -0.00004 -0.00006 2.10703 A13 2.10170 0.00001 0.00002 -0.00001 0.00001 2.10171 A14 2.08245 -0.00001 0.00000 -0.00002 -0.00002 2.08243 A15 2.09901 -0.00000 -0.00002 0.00003 0.00001 2.09901 A16 2.08653 0.00000 0.00000 0.00002 0.00002 2.08655 A17 2.09227 -0.00001 0.00002 -0.00005 -0.00003 2.09224 A18 2.10437 0.00000 -0.00002 0.00003 0.00002 2.10439 A19 2.03621 -0.00001 -0.00008 0.00009 0.00000 2.03622 A20 2.05781 -0.00001 0.00006 -0.00014 -0.00008 2.05773 A21 2.18872 0.00002 0.00003 0.00005 0.00007 2.18880 D1 -0.03092 -0.00000 -0.00012 0.00006 -0.00006 -0.03099 D2 3.10545 -0.00000 -0.00010 -0.00014 -0.00024 3.10521 D3 3.11582 -0.00000 -0.00006 0.00010 0.00004 3.11586 D4 -0.03099 -0.00000 -0.00004 -0.00010 -0.00014 -0.03113 D5 0.02411 -0.00001 -0.00020 -0.00001 -0.00021 0.02390 D6 -3.12276 0.00000 0.00006 -0.00003 0.00003 -3.12273 D7 -3.12279 -0.00001 -0.00026 -0.00005 -0.00031 -3.12310 D8 0.01352 -0.00000 0.00000 -0.00007 -0.00007 0.01345 D9 0.01220 0.00001 0.00042 -0.00005 0.00037 0.01257 D10 -3.07881 -0.00001 -0.00030 -0.00013 -0.00042 -3.07923 D11 -3.12385 0.00002 0.00039 0.00017 0.00056 -3.12329 D12 0.06832 -0.00001 -0.00033 0.00009 -0.00024 0.06809 D13 0.70350 -0.00001 0.00066 -0.00000 0.00065 0.70415 D14 -2.40806 0.00002 0.00064 0.00029 0.00093 -2.40713 D15 -2.44341 -0.00001 0.00068 -0.00021 0.00047 -2.44294 D16 0.72821 0.00002 0.00067 0.00008 0.00075 0.72896 D17 0.01302 -0.00001 -0.00039 -0.00002 -0.00041 0.01260 D18 -3.12245 -0.00001 -0.00027 -0.00006 -0.00033 -3.12278 D19 3.10658 0.00001 0.00029 0.00005 0.00034 3.10692 D20 -0.02888 0.00001 0.00041 0.00001 0.00042 -0.02846 D21 -0.01967 0.00000 0.00007 0.00007 0.00014 -0.01953 D22 3.13078 0.00000 0.00021 -0.00008 0.00013 3.13091 D23 3.11567 0.00000 -0.00005 0.00011 0.00007 3.11574 D24 -0.01706 0.00000 0.00009 -0.00003 0.00005 -0.01701 D25 0.00091 0.00001 0.00023 -0.00005 0.00017 0.00109 D26 -3.13536 -0.00000 -0.00004 -0.00003 -0.00007 -3.13543 D27 3.13356 0.00001 0.00009 0.00010 0.00019 3.13375 D28 -0.00271 -0.00000 -0.00017 0.00012 -0.00006 -0.00276 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.484491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3853 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0813 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3954 -DE/DX = 0.0 ! ! R5 R(2,11) 1.474 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,10) 1.741 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3881 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2254 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2208 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9626 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.5255 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.5113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8604 -DE/DX = 0.0 ! ! A5 A(1,2,11) 116.6088 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.5301 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7172 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.1195 -DE/DX = 0.0 ! ! A9 A(4,3,10) 118.1022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4654 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.8067 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.727 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4183 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3155 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2642 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5492 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8784 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5717 -DE/DX = 0.0 ! ! A19 A(2,11,12) 116.6665 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.9039 -DE/DX = 0.0 ! ! A21 A(12,11,13) 125.4045 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7719 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 177.9289 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 178.5235 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -1.7757 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.3816 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.9211 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -178.9228 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.7745 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6991 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.4027 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -178.9836 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 3.9146 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 40.3073 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -137.9718 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) -139.9973 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 41.7236 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7457 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -178.903 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 177.9941 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -1.6546 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.1271 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.3805 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.5147 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.9777 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0524 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6427 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.54 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043089 0.005872 0.047208 2 6 0 0.069767 0.008834 1.437339 3 6 0 1.280961 -0.007401 2.130014 4 6 0 2.467291 -0.011804 1.402521 5 6 0 2.442058 0.015337 0.014929 6 6 0 1.229584 0.023718 -0.667590 7 1 0 1.207031 0.039056 -1.749468 8 1 0 3.376511 0.021586 -0.532359 9 1 0 3.406758 -0.042527 1.937699 10 17 0 1.383024 -0.096222 3.865796 11 7 0 -1.234983 0.036661 2.122662 12 8 0 -2.124131 -0.655267 1.640813 13 8 0 -1.353686 0.763909 3.095962 14 1 0 -0.916647 -0.005623 -0.450833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390390 0.000000 3 C 2.422929 1.395368 0.000000 4 C 2.777398 2.397865 1.391633 0.000000 5 C 2.399205 2.766054 2.412934 1.388087 0.000000 6 C 1.385288 2.403356 2.798249 2.412165 1.391401 7 H 2.141006 3.383788 3.880465 3.394978 2.153823 8 H 3.383467 3.848952 3.388274 2.138120 1.082943 9 H 3.858830 3.374686 2.134768 1.081646 2.151985 10 Cl 4.048143 2.762804 1.741047 2.692672 3.995394 11 N 2.437607 1.474047 2.516340 3.771973 4.238352 12 O 2.770113 2.301222 3.500529 4.642411 4.893189 13 O 3.438096 2.312443 2.910213 4.250804 4.945786 14 H 1.081328 2.130356 3.389728 3.858237 3.390911 6 7 8 9 10 6 C 0.000000 7 H 1.082222 0.000000 8 H 2.151183 2.487631 0.000000 9 H 3.395880 4.294258 2.471074 0.000000 10 Cl 4.537567 5.619650 4.830283 2.795701 0.000000 11 N 3.722870 4.577863 5.321207 4.646100 3.148037 12 O 4.127608 4.803408 5.952972 5.572641 4.190850 13 O 4.624445 5.528189 6.007539 4.965254 2.970194 14 H 2.157348 2.489670 4.294019 4.939461 4.891828 11 12 13 14 11 N 0.000000 12 O 1.225369 0.000000 13 O 1.220776 2.173731 0.000000 14 H 2.593454 2.501007 3.655535 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.844184 1.597223 0.060049 2 6 0 -0.069974 0.550191 0.025062 3 6 0 0.361944 -0.775946 -0.018028 4 6 0 1.729346 -1.034401 -0.010540 5 6 0 2.642469 0.009039 0.054459 6 6 0 2.202883 1.328713 0.089431 7 1 0 2.912771 2.144341 0.134307 8 1 0 3.702123 -0.213839 0.069371 9 1 0 2.066018 -2.061027 -0.062029 10 17 0 -0.727364 -2.127238 -0.154651 11 7 0 -1.497065 0.918852 0.042922 12 8 0 -1.822653 1.889957 -0.629741 13 8 0 -2.248535 0.260252 0.744229 14 1 0 0.468117 2.611014 0.068461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5052604 1.2190668 0.7041257 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57614 -19.17481 -19.17325 -14.56837 -10.27696 Alpha occ. eigenvalues -- -10.26263 -10.22101 -10.21747 -10.21678 -10.21291 Alpha occ. eigenvalues -- -9.49045 -7.25534 -7.24537 -7.24459 -1.25048 Alpha occ. eigenvalues -- -1.07759 -0.93383 -0.87361 -0.83070 -0.77676 Alpha occ. eigenvalues -- -0.72053 -0.65433 -0.62072 -0.57706 -0.55576 Alpha occ. eigenvalues -- -0.53553 -0.53089 -0.50061 -0.48527 -0.46770 Alpha occ. eigenvalues -- -0.43299 -0.41689 -0.40037 -0.36507 -0.34908 Alpha occ. eigenvalues -- -0.32980 -0.32923 -0.31668 -0.29374 -0.28147 Alpha virt. eigenvalues -- -0.10455 -0.05499 -0.03876 -0.01620 -0.00145 Alpha virt. eigenvalues -- 0.01203 0.01926 0.03857 0.04328 0.04553 Alpha virt. eigenvalues -- 0.05568 0.06805 0.07767 0.07990 0.08533 Alpha virt. eigenvalues -- 0.09551 0.10489 0.11054 0.11767 0.12267 Alpha virt. eigenvalues -- 0.12587 0.13369 0.13702 0.14753 0.16174 Alpha virt. eigenvalues -- 0.16396 0.16936 0.17239 0.17756 0.18491 Alpha virt. eigenvalues -- 0.18797 0.19204 0.19981 0.20357 0.20554 Alpha virt. eigenvalues -- 0.21135 0.22110 0.22713 0.23378 0.24942 Alpha virt. eigenvalues -- 0.25249 0.26298 0.26530 0.27074 0.28275 Alpha virt. eigenvalues -- 0.28753 0.29178 0.30086 0.30483 0.31805 Alpha virt. eigenvalues -- 0.32999 0.34894 0.35750 0.38732 0.40088 Alpha virt. eigenvalues -- 0.41119 0.41477 0.42534 0.44498 0.44769 Alpha virt. eigenvalues -- 0.47307 0.47847 0.48215 0.49052 0.49403 Alpha virt. eigenvalues -- 0.50112 0.50377 0.51720 0.53127 0.53689 Alpha virt. eigenvalues -- 0.55205 0.56481 0.57701 0.58728 0.60942 Alpha virt. eigenvalues -- 0.61620 0.62071 0.63105 0.64219 0.65916 Alpha virt. eigenvalues -- 0.66826 0.68704 0.69112 0.72117 0.73247 Alpha virt. eigenvalues -- 0.73930 0.75111 0.76574 0.77611 0.77893 Alpha virt. eigenvalues -- 0.78717 0.79976 0.80299 0.80847 0.82296 Alpha virt. eigenvalues -- 0.88350 0.88992 0.90098 0.90941 0.94653 Alpha virt. eigenvalues -- 0.95656 0.96513 0.98935 1.02370 1.03959 Alpha virt. eigenvalues -- 1.06884 1.10558 1.10873 1.11623 1.13175 Alpha virt. eigenvalues -- 1.13783 1.14371 1.16024 1.18380 1.20042 Alpha virt. eigenvalues -- 1.20912 1.22887 1.23211 1.24196 1.25614 Alpha virt. eigenvalues -- 1.29041 1.30383 1.31772 1.32506 1.35010 Alpha virt. eigenvalues -- 1.36642 1.38665 1.45885 1.48706 1.49704 Alpha virt. eigenvalues -- 1.52080 1.53657 1.55035 1.58467 1.59872 Alpha virt. eigenvalues -- 1.62001 1.63851 1.65387 1.67654 1.70692 Alpha virt. eigenvalues -- 1.72958 1.75609 1.79229 1.81037 1.84388 Alpha virt. eigenvalues -- 1.90671 1.92224 1.94502 1.97815 2.07464 Alpha virt. eigenvalues -- 2.13153 2.15897 2.21310 2.27085 2.29234 Alpha virt. eigenvalues -- 2.31726 2.34693 2.38007 2.38666 2.44091 Alpha virt. eigenvalues -- 2.48364 2.49391 2.50320 2.54745 2.57381 Alpha virt. eigenvalues -- 2.59712 2.60338 2.60960 2.63405 2.66038 Alpha virt. eigenvalues -- 2.68702 2.72177 2.72967 2.76001 2.79668 Alpha virt. eigenvalues -- 2.81391 2.81972 2.84138 2.88096 2.90489 Alpha virt. eigenvalues -- 2.99922 3.06353 3.07695 3.08203 3.12025 Alpha virt. eigenvalues -- 3.13951 3.17596 3.22014 3.23830 3.25800 Alpha virt. eigenvalues -- 3.26250 3.28877 3.34870 3.36978 3.39117 Alpha virt. eigenvalues -- 3.39868 3.40802 3.43096 3.47881 3.53401 Alpha virt. eigenvalues -- 3.54065 3.55763 3.57173 3.57564 3.58409 Alpha virt. eigenvalues -- 3.61080 3.65635 3.72332 3.72852 3.74147 Alpha virt. eigenvalues -- 3.79515 3.80933 3.83712 3.89490 3.90993 Alpha virt. eigenvalues -- 3.91610 3.97006 4.02174 4.07869 4.30360 Alpha virt. eigenvalues -- 4.35993 4.43160 4.57917 4.61078 4.73257 Alpha virt. eigenvalues -- 4.76555 4.82704 4.88024 4.97529 5.00901 Alpha virt. eigenvalues -- 5.03834 5.06448 5.08965 5.25653 5.34860 Alpha virt. eigenvalues -- 5.38441 5.93829 6.31121 6.73265 6.76942 Alpha virt. eigenvalues -- 6.79130 6.79799 6.93053 6.97001 7.03493 Alpha virt. eigenvalues -- 7.12347 7.24384 7.24848 9.89498 23.55045 Alpha virt. eigenvalues -- 23.96613 23.97577 24.03121 24.05449 24.09583 Alpha virt. eigenvalues -- 25.88686 26.34042 27.46634 35.55534 49.92655 Alpha virt. eigenvalues -- 50.00467 215.89573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 24.101892 -2.003482 -7.267887 -9.453136 1.155434 -1.262839 2 C -2.003482 21.728139 -4.817557 -5.558141 -2.821098 -0.541109 3 C -7.267887 -4.817557 21.782450 -1.514065 -0.389264 -2.255834 4 C -9.453136 -5.558141 -1.514065 20.199138 0.728678 2.196728 5 C 1.155434 -2.821098 -0.389264 0.728678 6.850236 0.161678 6 C -1.262839 -0.541109 -2.255834 2.196728 0.161678 7.455628 7 H -0.065525 0.028239 -0.001710 0.026456 -0.073608 0.427061 8 H 0.028836 -0.006628 0.038804 -0.085305 0.444899 -0.080145 9 H 0.029459 -0.010817 0.038305 0.312377 -0.041800 0.008168 10 Cl 0.751502 1.257552 -1.921520 -0.060827 -0.022406 0.068359 11 N -0.414259 -0.322864 0.484966 0.232827 0.048069 -0.032130 12 O -0.100586 -0.049894 0.074267 -0.007806 -0.004811 0.080231 13 O 0.209666 0.115032 -0.323048 -0.007654 -0.005873 0.004253 14 H 0.433009 -0.125430 0.063302 0.011915 0.020886 -0.059450 7 8 9 10 11 12 1 C -0.065525 0.028836 0.029459 0.751502 -0.414259 -0.100586 2 C 0.028239 -0.006628 -0.010817 1.257552 -0.322864 -0.049894 3 C -0.001710 0.038804 0.038305 -1.921520 0.484966 0.074267 4 C 0.026456 -0.085305 0.312377 -0.060827 0.232827 -0.007806 5 C -0.073608 0.444899 -0.041800 -0.022406 0.048069 -0.004811 6 C 0.427061 -0.080145 0.008168 0.068359 -0.032130 0.080231 7 H 0.568829 -0.004922 -0.000333 0.000595 -0.000856 0.000079 8 H -0.004922 0.568215 -0.005257 -0.000730 0.000273 -0.000007 9 H -0.000333 -0.005257 0.550285 -0.008994 0.000836 0.000041 10 Cl 0.000595 -0.000730 -0.008994 17.078925 -0.169170 0.009387 11 N -0.000856 0.000273 0.000836 -0.169170 6.488336 0.299090 12 O 0.000079 -0.000007 0.000041 0.009387 0.299090 7.897241 13 O 0.000093 -0.000013 -0.000021 0.029504 0.277301 -0.042146 14 H -0.004950 -0.000333 0.000038 -0.001364 0.001313 0.005611 13 14 1 C 0.209666 0.433009 2 C 0.115032 -0.125430 3 C -0.323048 0.063302 4 C -0.007654 0.011915 5 C -0.005873 0.020886 6 C 0.004253 -0.059450 7 H 0.000093 -0.004950 8 H -0.000013 -0.000333 9 H -0.000021 0.000038 10 Cl 0.029504 -0.001364 11 N 0.277301 0.001313 12 O -0.042146 0.005611 13 O 7.891785 -0.000537 14 H -0.000537 0.524949 Mulliken charges: 1 1 C -0.142085 2 C -0.871942 3 C 2.008793 4 C -1.021184 5 C -0.051020 6 C -0.170601 7 H 0.100552 8 H 0.102313 9 H 0.127714 10 Cl -0.010812 11 N 0.106269 12 O -0.160695 13 O -0.148342 14 H 0.131041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011044 2 C -0.871942 3 C 2.008793 4 C -0.893470 5 C 0.051293 6 C -0.070049 10 Cl -0.010812 11 N 0.106269 12 O -0.160695 13 O -0.148342 Electronic spatial extent (au): = 1520.4858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0233 Y= -0.1300 Z= 0.0963 Tot= 5.0259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2108 YY= -61.1865 ZZ= -66.7105 XY= 3.7696 XZ= 0.8044 YZ= 2.1957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4918 YY= 2.5162 ZZ= -3.0079 XY= 3.7696 XZ= 0.8044 YZ= 2.1957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8220 YYY= 0.0423 ZZZ= -0.5108 XYY= 7.2153 XXY= -9.1064 XXZ= -1.9126 XZZ= -9.8490 YZZ= -1.6149 YYZ= 4.5920 XYZ= -2.8834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1003.6760 YYYY= -780.6336 ZZZZ= -105.4771 XXXY= 19.9817 XXXZ= 8.3843 YYYX= 22.7768 YYYZ= 8.4580 ZZZX= -2.0208 ZZZY= -1.6732 XXYY= -297.4220 XXZZ= -208.0680 YYZZ= -160.8777 XXYZ= 6.2836 YYXZ= -6.1614 ZZXY= -3.5641 N-N= 5.782548381007D+02 E-N=-3.269271791334D+03 KE= 8.938067983513D+02 B after Tr= -0.225223 0.035758 -0.138554 Rot= 0.999890 -0.001922 -0.014659 -0.001162 Ang= -1.70 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 Cl,3,B9,4,A8,5,D7,0 N,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 O,11,B12,2,A11,1,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39039032 B2=1.39536795 B3=1.39163342 B4=1.38808714 B5=1.38528842 B6=1.08222204 B7=1.08294314 B8=1.08164614 B9=1.74104715 B10=1.47404732 B11=1.22536859 B12=1.22077595 B13=1.08132808 A1=120.8603928 A2=118.71724689 A3=120.46537286 A4=119.96257937 A5=119.87842604 A6=120.26424329 A7=120.72697819 A8=118.10221245 A9=116.60876743 A10=116.66649701 A11=117.90394227 A12=118.52545171 D1=0.69907266 D2=0.7457271 D3=-1.7718719 D4=-178.92109819 D5=179.5399896 D6=178.51474155 D7=177.99408893 D8=177.92892835 D9=40.30733579 D10=-137.97179484 D11=178.52351126 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4O 2NCl ortho-chloronitrobenzene\\0,1\C,0.0430892055,0.0058723363,0.04720 79602\C,0.0697673291,0.0088335351,1.4373391553\C,1.2809607232,-0.00740 11651,2.1300141979\C,2.4672905302,-0.011804059,1.4025213881\C,2.442058 1687,0.0153373831,0.0149290158\C,1.2295839974,0.0237181058,-0.66758966 27\H,1.2070305918,0.0390559373,-1.7494679511\H,3.3765114791,0.02158615 64,-0.5323586632\H,3.406758369,-0.042527104,1.937698605\Cl,1.383024184 1,-0.0962215126,3.8657962071\N,-1.2349829814,0.036660717,2.1226622776\ O,-2.1241312709,-0.6552672522,1.6408125175\O,-1.3536862646,0.763909231 2,3.0959623647\H,-0.9166471049,-0.0056234763,-0.4508326756\\Version=ES 64L-G16RevC.01\State=1-A\HF=-896.4989079\RMSD=9.053e-09\RMSF=2.688e-05 \Dipole=1.4978163,0.0127706,-1.290857\Quadrupole=-1.7356295,-2.3277109 ,4.0633404,-0.637114,0.5050725,-1.4362265\PG=C01 [X(C6H4Cl1N1O2)]\\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 1 hours 34 minutes 9.4 seconds. Elapsed time: 0 days 1 hours 34 minutes 29.4 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 09:26:25 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-1704971/198784/Gau-1502510.chk" ---------------------------------- C6H4O2NCl ortho-chloronitrobenzene ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0430892055,0.0058723363,0.0472079602 C,0,0.0697673291,0.0088335351,1.4373391553 C,0,1.2809607232,-0.0074011651,2.1300141979 C,0,2.4672905302,-0.011804059,1.4025213881 C,0,2.4420581687,0.0153373831,0.0149290158 C,0,1.2295839974,0.0237181058,-0.6675896627 H,0,1.2070305918,0.0390559373,-1.7494679511 H,0,3.3765114791,0.0215861564,-0.5323586632 H,0,3.406758369,-0.042527104,1.937698605 Cl,0,1.3830241841,-0.0962215126,3.8657962071 N,0,-1.2349829814,0.036660717,2.1226622776 O,0,-2.1241312709,-0.6552672522,1.6408125175 O,0,-1.3536862646,0.7639092312,3.0959623647 H,0,-0.9166471049,-0.0056234763,-0.4508326756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3853 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0813 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3954 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.474 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.741 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3881 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3914 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.2254 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.2208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9626 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.5255 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.5113 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8604 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 116.6088 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.5301 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7172 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 123.1195 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 118.1022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4654 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.8067 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.727 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4183 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.3155 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.2642 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5492 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8784 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.5717 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 116.6665 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 117.9039 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 125.4045 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.7719 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 177.9289 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 178.5235 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -1.7757 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.3816 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -178.9211 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -178.9228 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.7745 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6991 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.4027 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -178.9836 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 3.9146 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) 40.3073 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -137.9718 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) -139.9973 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) 41.7236 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.7457 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -178.903 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) 177.9941 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) -1.6546 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.1271 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.3805 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 178.5147 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.9777 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0524 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.6427 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 179.54 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -0.1551 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 0.043089 0.005872 0.047208 2 6 0 0.069767 0.008834 1.437339 3 6 0 1.280961 -0.007401 2.130014 4 6 0 2.467291 -0.011804 1.402521 5 6 0 2.442058 0.015337 0.014929 6 6 0 1.229584 0.023718 -0.667590 7 1 0 1.207031 0.039056 -1.749468 8 1 0 3.376511 0.021586 -0.532359 9 1 0 3.406758 -0.042527 1.937699 10 17 0 1.383024 -0.096222 3.865796 11 7 0 -1.234983 0.036661 2.122662 12 8 0 -2.124131 -0.655267 1.640813 13 8 0 -1.353686 0.763909 3.095962 14 1 0 -0.916647 -0.005623 -0.450833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390390 0.000000 3 C 2.422929 1.395368 0.000000 4 C 2.777398 2.397865 1.391633 0.000000 5 C 2.399205 2.766054 2.412934 1.388087 0.000000 6 C 1.385288 2.403356 2.798249 2.412165 1.391401 7 H 2.141006 3.383788 3.880465 3.394978 2.153823 8 H 3.383467 3.848952 3.388274 2.138120 1.082943 9 H 3.858830 3.374686 2.134768 1.081646 2.151985 10 Cl 4.048143 2.762804 1.741047 2.692672 3.995394 11 N 2.437607 1.474047 2.516340 3.771973 4.238352 12 O 2.770113 2.301222 3.500529 4.642411 4.893189 13 O 3.438096 2.312443 2.910213 4.250804 4.945786 14 H 1.081328 2.130356 3.389728 3.858237 3.390911 6 7 8 9 10 6 C 0.000000 7 H 1.082222 0.000000 8 H 2.151183 2.487631 0.000000 9 H 3.395880 4.294258 2.471074 0.000000 10 Cl 4.537567 5.619650 4.830283 2.795701 0.000000 11 N 3.722870 4.577863 5.321207 4.646100 3.148037 12 O 4.127608 4.803408 5.952972 5.572641 4.190850 13 O 4.624445 5.528189 6.007539 4.965254 2.970194 14 H 2.157348 2.489670 4.294019 4.939461 4.891828 11 12 13 14 11 N 0.000000 12 O 1.225369 0.000000 13 O 1.220776 2.173731 0.000000 14 H 2.593454 2.501007 3.655535 0.000000 Stoichiometry C6H4ClNO2 Framework group C1[X(C6H4ClNO2)] Deg. of freedom 36 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 0.844184 1.597223 0.060049 2 6 0 -0.069974 0.550191 0.025062 3 6 0 0.361944 -0.775946 -0.018028 4 6 0 1.729346 -1.034401 -0.010540 5 6 0 2.642469 0.009039 0.054459 6 6 0 2.202883 1.328713 0.089431 7 1 0 2.912771 2.144341 0.134307 8 1 0 3.702123 -0.213839 0.069371 9 1 0 2.066018 -2.061027 -0.062029 10 17 0 -0.727364 -2.127238 -0.154651 11 7 0 -1.497065 0.918852 0.042922 12 8 0 -1.822653 1.889957 -0.629741 13 8 0 -2.248535 0.260252 0.744229 14 1 0 0.468117 2.611014 0.068461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5052604 1.2190668 0.7041257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.2548381007 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 302 RedAO= T EigKep= 1.57D-06 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198784/Gau-1502510.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) = -896.498907879 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 302 NOA= 40 NOB= 40 NVA= 262 NVB= 262 **** Warning!!: The largest alpha MO coefficient is 0.16813412D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.33D-14 2.22D-09 XBig12= 1.55D+02 6.26D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.33D-14 2.22D-09 XBig12= 7.35D+01 2.37D+00. 42 vectors produced by pass 2 Test12= 2.33D-14 2.22D-09 XBig12= 1.27D+00 1.51D-01. 42 vectors produced by pass 3 Test12= 2.33D-14 2.22D-09 XBig12= 9.85D-03 1.40D-02. 42 vectors produced by pass 4 Test12= 2.33D-14 2.22D-09 XBig12= 4.57D-05 7.36D-04. 42 vectors produced by pass 5 Test12= 2.33D-14 2.22D-09 XBig12= 1.11D-07 3.60D-05. 22 vectors produced by pass 6 Test12= 2.33D-14 2.22D-09 XBig12= 2.16D-10 1.39D-06. 3 vectors produced by pass 7 Test12= 2.33D-14 2.22D-09 XBig12= 3.48D-13 8.17D-08. 2 vectors produced by pass 8 Test12= 2.33D-14 2.22D-09 XBig12= 5.80D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 279 with 45 vectors. Isotropic polarizability for W= 0.000000 99.44 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57614 -19.17481 -19.17325 -14.56837 -10.27696 Alpha occ. eigenvalues -- -10.26263 -10.22101 -10.21747 -10.21678 -10.21291 Alpha occ. eigenvalues -- -9.49045 -7.25534 -7.24537 -7.24459 -1.25048 Alpha occ. eigenvalues -- -1.07759 -0.93383 -0.87361 -0.83070 -0.77676 Alpha occ. eigenvalues -- -0.72053 -0.65433 -0.62072 -0.57706 -0.55576 Alpha occ. eigenvalues -- -0.53553 -0.53089 -0.50061 -0.48527 -0.46770 Alpha occ. eigenvalues -- -0.43299 -0.41689 -0.40037 -0.36507 -0.34908 Alpha occ. eigenvalues -- -0.32980 -0.32923 -0.31668 -0.29374 -0.28147 Alpha virt. eigenvalues -- -0.10455 -0.05499 -0.03876 -0.01620 -0.00145 Alpha virt. eigenvalues -- 0.01203 0.01926 0.03857 0.04328 0.04553 Alpha virt. eigenvalues -- 0.05568 0.06805 0.07767 0.07990 0.08533 Alpha virt. eigenvalues -- 0.09551 0.10489 0.11054 0.11767 0.12267 Alpha virt. eigenvalues -- 0.12587 0.13369 0.13702 0.14753 0.16174 Alpha virt. eigenvalues -- 0.16396 0.16936 0.17239 0.17756 0.18491 Alpha virt. eigenvalues -- 0.18797 0.19204 0.19981 0.20357 0.20554 Alpha virt. eigenvalues -- 0.21135 0.22110 0.22713 0.23378 0.24942 Alpha virt. eigenvalues -- 0.25249 0.26298 0.26530 0.27074 0.28275 Alpha virt. eigenvalues -- 0.28753 0.29178 0.30086 0.30483 0.31805 Alpha virt. eigenvalues -- 0.32999 0.34894 0.35750 0.38732 0.40088 Alpha virt. eigenvalues -- 0.41119 0.41477 0.42534 0.44498 0.44769 Alpha virt. eigenvalues -- 0.47307 0.47847 0.48215 0.49052 0.49403 Alpha virt. eigenvalues -- 0.50112 0.50377 0.51720 0.53127 0.53689 Alpha virt. eigenvalues -- 0.55205 0.56481 0.57701 0.58728 0.60942 Alpha virt. eigenvalues -- 0.61620 0.62071 0.63105 0.64219 0.65916 Alpha virt. eigenvalues -- 0.66826 0.68704 0.69112 0.72117 0.73247 Alpha virt. eigenvalues -- 0.73930 0.75111 0.76574 0.77611 0.77893 Alpha virt. eigenvalues -- 0.78717 0.79976 0.80299 0.80847 0.82296 Alpha virt. eigenvalues -- 0.88350 0.88992 0.90098 0.90941 0.94653 Alpha virt. eigenvalues -- 0.95656 0.96513 0.98935 1.02370 1.03959 Alpha virt. eigenvalues -- 1.06884 1.10558 1.10873 1.11623 1.13175 Alpha virt. eigenvalues -- 1.13783 1.14371 1.16024 1.18380 1.20042 Alpha virt. eigenvalues -- 1.20912 1.22887 1.23211 1.24196 1.25614 Alpha virt. eigenvalues -- 1.29041 1.30383 1.31772 1.32506 1.35010 Alpha virt. eigenvalues -- 1.36642 1.38665 1.45885 1.48706 1.49704 Alpha virt. eigenvalues -- 1.52080 1.53657 1.55035 1.58467 1.59872 Alpha virt. eigenvalues -- 1.62001 1.63851 1.65387 1.67654 1.70692 Alpha virt. eigenvalues -- 1.72958 1.75609 1.79229 1.81037 1.84388 Alpha virt. eigenvalues -- 1.90671 1.92224 1.94502 1.97815 2.07464 Alpha virt. eigenvalues -- 2.13153 2.15897 2.21310 2.27085 2.29234 Alpha virt. eigenvalues -- 2.31726 2.34693 2.38007 2.38666 2.44091 Alpha virt. eigenvalues -- 2.48364 2.49391 2.50320 2.54745 2.57381 Alpha virt. eigenvalues -- 2.59712 2.60338 2.60960 2.63405 2.66038 Alpha virt. eigenvalues -- 2.68702 2.72177 2.72967 2.76001 2.79668 Alpha virt. eigenvalues -- 2.81391 2.81972 2.84138 2.88096 2.90489 Alpha virt. eigenvalues -- 2.99922 3.06353 3.07695 3.08203 3.12025 Alpha virt. eigenvalues -- 3.13951 3.17596 3.22014 3.23830 3.25800 Alpha virt. eigenvalues -- 3.26250 3.28877 3.34870 3.36978 3.39117 Alpha virt. eigenvalues -- 3.39868 3.40802 3.43096 3.47881 3.53401 Alpha virt. eigenvalues -- 3.54065 3.55763 3.57173 3.57564 3.58409 Alpha virt. eigenvalues -- 3.61080 3.65635 3.72332 3.72852 3.74147 Alpha virt. eigenvalues -- 3.79515 3.80933 3.83712 3.89490 3.90993 Alpha virt. eigenvalues -- 3.91610 3.97006 4.02174 4.07869 4.30360 Alpha virt. eigenvalues -- 4.35993 4.43160 4.57917 4.61078 4.73257 Alpha virt. eigenvalues -- 4.76555 4.82704 4.88024 4.97529 5.00901 Alpha virt. eigenvalues -- 5.03834 5.06448 5.08965 5.25653 5.34860 Alpha virt. eigenvalues -- 5.38441 5.93829 6.31121 6.73265 6.76942 Alpha virt. eigenvalues -- 6.79130 6.79799 6.93053 6.97001 7.03493 Alpha virt. eigenvalues -- 7.12347 7.24384 7.24848 9.89498 23.55045 Alpha virt. eigenvalues -- 23.96613 23.97577 24.03121 24.05449 24.09583 Alpha virt. eigenvalues -- 25.88686 26.34042 27.46634 35.55534 49.92655 Alpha virt. eigenvalues -- 50.00467 215.89573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 24.101894 -2.003482 -7.267888 -9.453137 1.155434 -1.262839 2 C -2.003482 21.728140 -4.817557 -5.558141 -2.821098 -0.541109 3 C -7.267888 -4.817557 21.782450 -1.514065 -0.389265 -2.255834 4 C -9.453137 -5.558141 -1.514065 20.199139 0.728678 2.196729 5 C 1.155434 -2.821098 -0.389265 0.728678 6.850236 0.161678 6 C -1.262839 -0.541109 -2.255834 2.196729 0.161678 7.455629 7 H -0.065525 0.028239 -0.001710 0.026456 -0.073608 0.427061 8 H 0.028836 -0.006628 0.038804 -0.085305 0.444899 -0.080145 9 H 0.029459 -0.010817 0.038305 0.312376 -0.041800 0.008168 10 Cl 0.751503 1.257552 -1.921520 -0.060828 -0.022406 0.068359 11 N -0.414259 -0.322864 0.484966 0.232827 0.048069 -0.032130 12 O -0.100586 -0.049894 0.074267 -0.007806 -0.004811 0.080231 13 O 0.209666 0.115032 -0.323048 -0.007654 -0.005873 0.004253 14 H 0.433009 -0.125430 0.063302 0.011915 0.020886 -0.059450 7 8 9 10 11 12 1 C -0.065525 0.028836 0.029459 0.751503 -0.414259 -0.100586 2 C 0.028239 -0.006628 -0.010817 1.257552 -0.322864 -0.049894 3 C -0.001710 0.038804 0.038305 -1.921520 0.484966 0.074267 4 C 0.026456 -0.085305 0.312376 -0.060828 0.232827 -0.007806 5 C -0.073608 0.444899 -0.041800 -0.022406 0.048069 -0.004811 6 C 0.427061 -0.080145 0.008168 0.068359 -0.032130 0.080231 7 H 0.568829 -0.004922 -0.000333 0.000595 -0.000856 0.000079 8 H -0.004922 0.568215 -0.005257 -0.000730 0.000273 -0.000007 9 H -0.000333 -0.005257 0.550285 -0.008994 0.000836 0.000041 10 Cl 0.000595 -0.000730 -0.008994 17.078925 -0.169170 0.009387 11 N -0.000856 0.000273 0.000836 -0.169170 6.488336 0.299090 12 O 0.000079 -0.000007 0.000041 0.009387 0.299090 7.897241 13 O 0.000093 -0.000013 -0.000021 0.029504 0.277301 -0.042146 14 H -0.004950 -0.000333 0.000038 -0.001364 0.001313 0.005611 13 14 1 C 0.209666 0.433009 2 C 0.115032 -0.125430 3 C -0.323048 0.063302 4 C -0.007654 0.011915 5 C -0.005873 0.020886 6 C 0.004253 -0.059450 7 H 0.000093 -0.004950 8 H -0.000013 -0.000333 9 H -0.000021 0.000038 10 Cl 0.029504 -0.001364 11 N 0.277301 0.001313 12 O -0.042146 0.005611 13 O 7.891785 -0.000537 14 H -0.000537 0.524949 Mulliken charges: 1 1 C -0.142085 2 C -0.871942 3 C 2.008793 4 C -1.021184 5 C -0.051020 6 C -0.170601 7 H 0.100552 8 H 0.102313 9 H 0.127714 10 Cl -0.010812 11 N 0.106269 12 O -0.160695 13 O -0.148342 14 H 0.131041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011044 2 C -0.871942 3 C 2.008793 4 C -0.893470 5 C 0.051293 6 C -0.070049 10 Cl -0.010812 11 N 0.106269 12 O -0.160695 13 O -0.148342 APT charges: 1 1 C -0.009985 2 C -0.108042 3 C 0.403415 4 C -0.156975 5 C 0.060794 6 C -0.081702 7 H 0.050066 8 H 0.047343 9 H 0.066565 10 Cl -0.240679 11 N 1.136796 12 O -0.641647 13 O -0.610152 14 H 0.084203 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074218 2 C -0.108042 3 C 0.403415 4 C -0.090409 5 C 0.108137 6 C -0.031637 10 Cl -0.240679 11 N 1.136796 12 O -0.641647 13 O -0.610152 Electronic spatial extent (au): = 1520.4858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0233 Y= -0.1300 Z= 0.0963 Tot= 5.0259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2108 YY= -61.1865 ZZ= -66.7105 XY= 3.7696 XZ= 0.8044 YZ= 2.1957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4918 YY= 2.5162 ZZ= -3.0079 XY= 3.7696 XZ= 0.8044 YZ= 2.1957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8220 YYY= 0.0423 ZZZ= -0.5108 XYY= 7.2153 XXY= -9.1064 XXZ= -1.9126 XZZ= -9.8490 YZZ= -1.6149 YYZ= 4.5920 XYZ= -2.8834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1003.6760 YYYY= -780.6336 ZZZZ= -105.4771 XXXY= 19.9817 XXXZ= 8.3843 YYYX= 22.7768 YYYZ= 8.4580 ZZZX= -2.0208 ZZZY= -1.6732 XXYY= -297.4220 XXZZ= -208.0680 YYZZ= -160.8777 XXYZ= 6.2836 YYXZ= -6.1614 ZZXY= -3.5641 N-N= 5.782548381007D+02 E-N=-3.269271790861D+03 KE= 8.938067982100D+02 Exact polarizability: 123.491 5.433 114.687 0.034 -3.247 60.153 Approx polarizability: 195.749 13.077 200.083 -3.202 -16.424 104.907 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 --- -3.9619 -3.2158 -0.0028 -0.0013 0.0006 2.0854 Low frequencies --- 50.2036 120.3853 193.9932 Diagonal vibrational polarizability: 7.9062884 8.0888019 6.5041042 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 -- 50.2034 120.3852 193.9932 Red. masses -- 15.4360 5.0969 16.6332 Frc consts -- 0.0229 0.0435 0.3688 IR Inten -- 0.4054 0.5165 1.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.11 -0.01 -0.00 0.28 0.14 0.08 0.04 2 6 0.03 0.00 0.03 0.00 -0.00 0.13 0.13 0.09 0.14 3 6 0.02 0.01 -0.04 0.01 0.01 -0.04 0.06 0.09 0.13 4 6 0.01 -0.00 -0.02 0.01 0.02 -0.28 0.04 -0.01 0.08 5 6 0.01 -0.00 0.07 0.01 0.02 -0.22 0.07 -0.03 -0.06 6 6 0.01 -0.00 0.13 -0.00 0.01 0.14 0.13 -0.00 -0.09 7 1 0.01 -0.01 0.20 -0.01 0.00 0.26 0.19 -0.04 -0.22 8 1 0.01 0.00 0.09 0.01 0.03 -0.41 0.07 -0.06 -0.15 9 1 0.01 0.00 -0.08 0.02 0.03 -0.48 -0.02 -0.03 0.08 10 17 -0.06 0.09 -0.17 -0.00 -0.01 0.12 -0.24 0.38 0.02 11 7 0.02 -0.05 0.04 -0.00 -0.01 -0.03 0.07 -0.21 0.00 12 8 -0.13 -0.45 -0.45 0.10 -0.05 -0.14 -0.12 -0.29 -0.01 13 8 0.18 0.30 0.55 -0.11 0.03 -0.11 0.13 -0.52 -0.21 14 1 0.01 0.01 0.15 -0.01 -0.01 0.46 0.18 0.10 0.01 4 5 6 A A A Frequencies -- 205.4219 308.0521 360.7904 Red. masses -- 6.5692 6.9803 10.2221 Frc consts -- 0.1633 0.3903 0.7840 IR Inten -- 0.1133 0.4987 0.9051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.07 -0.16 -0.04 -0.09 0.01 0.16 0.18 2 6 -0.02 -0.03 0.31 0.04 -0.19 -0.06 0.05 0.12 0.02 3 6 0.00 -0.02 0.28 0.09 -0.15 -0.07 -0.20 0.02 0.12 4 6 0.01 -0.00 0.21 0.14 0.04 -0.04 -0.21 0.09 0.14 5 6 0.01 0.02 -0.15 -0.02 0.21 0.06 -0.18 0.10 -0.14 6 6 -0.01 0.02 -0.27 -0.15 0.17 0.01 -0.01 0.15 -0.02 7 1 -0.02 0.05 -0.60 -0.25 0.26 0.06 0.07 0.08 -0.09 8 1 0.01 0.05 -0.38 0.01 0.35 0.16 -0.20 0.01 -0.35 9 1 0.02 0.00 0.23 0.34 0.10 -0.03 -0.15 0.11 0.21 10 17 0.04 -0.01 -0.13 -0.18 0.02 0.01 -0.10 -0.23 -0.03 11 7 -0.02 -0.01 0.09 0.12 -0.13 0.01 0.21 0.10 -0.07 12 8 0.17 -0.05 -0.06 0.34 -0.02 0.06 0.04 0.04 -0.07 13 8 -0.21 0.08 -0.03 0.02 0.02 0.04 0.43 -0.12 -0.04 14 1 -0.04 -0.02 0.01 -0.36 -0.12 -0.14 -0.06 0.13 0.31 7 8 9 A A A Frequencies -- 420.3773 457.2775 492.1174 Red. masses -- 4.1763 9.9874 3.9420 Frc consts -- 0.4348 1.2304 0.5625 IR Inten -- 0.7430 6.6109 4.9316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.21 -0.23 0.01 0.02 -0.04 -0.05 -0.17 2 6 -0.01 -0.09 -0.20 -0.10 -0.02 -0.10 -0.01 -0.05 0.02 3 6 0.10 -0.07 -0.03 -0.08 0.06 -0.00 0.03 -0.06 0.35 4 6 0.12 -0.05 0.22 -0.19 -0.15 0.04 0.05 -0.03 -0.05 5 6 0.09 0.02 -0.17 -0.29 -0.16 -0.07 0.02 0.01 -0.12 6 6 -0.02 -0.02 -0.02 -0.31 -0.15 0.01 -0.04 -0.02 0.22 7 1 -0.09 0.04 -0.01 -0.23 -0.23 0.07 -0.08 -0.00 0.36 8 1 0.11 0.11 -0.36 -0.27 -0.07 -0.13 0.04 0.08 -0.43 9 1 0.16 -0.05 0.49 -0.31 -0.19 0.11 0.08 -0.00 -0.42 10 17 -0.02 0.04 0.00 0.22 0.21 0.02 -0.00 0.02 -0.03 11 7 -0.05 -0.00 -0.12 0.10 -0.09 -0.05 -0.00 0.03 -0.07 12 8 -0.12 0.08 0.03 0.24 -0.00 0.00 -0.08 0.06 0.00 13 8 0.03 0.06 0.01 0.15 -0.05 0.05 0.07 0.02 -0.01 14 1 -0.08 -0.11 0.53 -0.21 0.01 0.13 -0.06 -0.05 -0.48 10 11 12 A A A Frequencies -- 579.5787 665.1676 716.4869 Red. masses -- 5.0320 6.6195 4.9606 Frc consts -- 0.9959 1.7256 1.5004 IR Inten -- 1.0090 9.0395 8.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.12 -0.03 0.40 -0.03 0.07 0.08 0.14 2 6 -0.01 -0.07 0.24 0.21 0.12 0.02 0.08 -0.02 -0.17 3 6 0.08 -0.09 -0.01 0.20 -0.03 -0.04 -0.03 -0.04 0.23 4 6 0.10 -0.09 -0.15 0.15 -0.35 0.02 -0.07 -0.01 -0.12 5 6 -0.00 -0.01 0.20 -0.18 -0.06 -0.05 -0.10 -0.00 0.16 6 6 -0.12 -0.04 -0.18 -0.12 0.02 0.04 0.10 0.09 -0.13 7 1 -0.17 0.01 -0.54 0.16 -0.23 0.12 0.21 0.00 -0.36 8 1 0.02 0.13 0.37 -0.12 0.23 -0.04 -0.13 -0.11 0.07 9 1 0.15 -0.06 -0.35 0.23 -0.33 0.13 -0.00 0.04 -0.61 10 17 0.00 0.02 0.01 -0.03 -0.05 -0.00 0.01 0.01 -0.00 11 7 0.03 0.14 -0.05 0.04 0.01 0.04 -0.03 -0.21 -0.22 12 8 -0.15 0.10 -0.06 -0.07 -0.04 0.04 -0.00 -0.00 0.11 13 8 0.17 0.01 -0.06 -0.08 0.07 -0.05 -0.05 0.09 0.05 14 1 -0.17 -0.10 -0.05 -0.03 0.40 -0.04 0.02 0.06 0.27 13 14 15 A A A Frequencies -- 739.1195 757.0560 799.1086 Red. masses -- 6.1065 1.7057 2.5091 Frc consts -- 1.9655 0.5760 0.9440 IR Inten -- 17.5697 54.1245 10.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.02 0.01 -0.03 -0.03 -0.01 -0.02 0.03 2 6 -0.16 0.18 -0.11 0.02 -0.02 -0.07 0.00 0.00 -0.21 3 6 0.09 0.23 0.15 -0.01 -0.05 0.11 0.00 -0.02 0.03 4 6 0.14 0.04 -0.06 -0.01 -0.01 -0.06 0.01 -0.02 0.05 5 6 0.26 -0.09 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.10 6 6 -0.15 -0.20 -0.10 0.01 0.03 -0.09 -0.02 -0.01 0.02 7 1 -0.22 -0.14 0.13 -0.01 0.01 0.57 -0.02 0.02 -0.46 8 1 0.31 0.13 0.24 -0.05 -0.01 0.52 0.01 0.06 -0.56 9 1 -0.13 -0.05 -0.16 0.04 -0.01 0.18 0.04 0.03 -0.58 10 17 -0.06 -0.08 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 7 -0.10 -0.03 -0.03 0.04 0.07 0.10 0.04 0.13 0.19 12 8 0.14 0.06 -0.05 -0.02 -0.03 -0.02 0.01 -0.05 -0.05 13 8 0.03 -0.10 0.09 -0.01 -0.00 -0.04 -0.03 -0.04 -0.04 14 1 0.21 0.25 0.41 -0.04 -0.06 0.55 -0.02 -0.02 0.07 16 17 18 A A A Frequencies -- 867.8252 889.0632 970.7625 Red. masses -- 10.3885 1.5284 1.3791 Frc consts -- 4.6096 0.7118 0.7657 IR Inten -- 29.6249 0.1852 2.0877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.01 -0.01 -0.00 0.10 0.01 -0.00 -0.12 2 6 0.03 0.03 0.00 0.00 0.01 -0.09 -0.01 -0.00 0.04 3 6 -0.04 0.14 -0.00 -0.00 0.00 0.07 0.00 -0.00 0.02 4 6 -0.05 0.21 0.02 0.00 0.01 -0.12 0.01 0.00 -0.09 5 6 0.19 -0.04 0.01 0.01 -0.00 -0.04 -0.01 0.00 0.07 6 6 -0.19 -0.20 -0.01 -0.01 -0.01 0.05 -0.00 -0.00 0.07 7 1 -0.36 -0.06 -0.00 0.00 0.01 -0.42 0.01 0.02 -0.41 8 1 0.20 0.03 -0.04 -0.00 -0.01 0.29 -0.00 0.02 -0.37 9 1 -0.32 0.13 -0.04 -0.02 -0.04 0.64 0.01 -0.02 0.49 10 17 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 7 0.39 -0.10 -0.00 0.01 0.02 0.04 -0.00 -0.01 -0.02 12 8 -0.15 -0.29 0.26 0.01 -0.02 -0.00 -0.00 0.01 0.00 13 8 0.00 0.33 -0.25 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.01 0.06 -0.01 0.00 -0.53 0.04 0.00 0.65 19 20 21 A A A Frequencies -- 999.6500 1058.7381 1074.2321 Red. masses -- 1.3375 2.7549 5.8352 Frc consts -- 0.7875 1.8194 3.9674 IR Inten -- 0.3244 9.5548 31.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.12 0.11 -0.01 0.06 -0.28 0.00 2 6 -0.00 0.00 0.00 -0.04 -0.03 0.00 -0.21 0.11 -0.01 3 6 0.00 -0.00 -0.00 -0.09 -0.05 -0.01 0.16 0.34 0.02 4 6 -0.00 -0.01 0.06 -0.04 -0.13 -0.01 0.06 -0.26 -0.01 5 6 -0.00 0.01 -0.12 0.22 -0.10 0.00 -0.14 0.04 0.00 6 6 -0.00 -0.00 0.10 0.08 0.18 0.01 0.09 0.19 0.00 7 1 0.01 0.02 -0.57 -0.09 0.36 -0.02 -0.17 0.41 0.03 8 1 -0.02 -0.02 0.66 0.20 -0.30 -0.01 -0.11 0.17 -0.01 9 1 0.01 0.02 -0.36 -0.45 -0.28 -0.01 -0.31 -0.38 -0.04 10 17 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.00 11 7 0.00 -0.00 -0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 12 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.07 0.05 13 8 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 0.05 -0.04 14 1 0.02 0.00 0.29 -0.54 -0.03 0.04 0.02 -0.30 -0.03 22 23 24 A A A Frequencies -- 1143.0370 1167.0923 1189.9922 Red. masses -- 2.2263 1.8953 1.1418 Frc consts -- 1.7138 1.5210 0.9526 IR Inten -- 11.4268 3.7777 0.3001 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.01 0.08 -0.05 0.00 -0.03 -0.00 -0.00 2 6 -0.17 0.04 -0.00 0.21 0.00 -0.00 -0.03 0.00 0.00 3 6 -0.18 -0.12 -0.01 -0.03 0.01 0.00 -0.02 -0.01 -0.00 4 6 0.05 -0.11 -0.00 -0.08 -0.04 -0.00 -0.02 -0.02 -0.00 5 6 0.04 0.05 0.00 0.04 0.04 0.00 0.02 0.06 0.00 6 6 -0.01 0.02 -0.00 -0.10 -0.01 -0.00 0.05 -0.04 0.00 7 1 -0.16 0.15 0.02 -0.46 0.30 -0.00 0.49 -0.41 -0.01 8 1 0.13 0.42 0.02 0.13 0.49 0.02 0.14 0.63 0.02 9 1 0.29 -0.05 -0.00 -0.54 -0.19 -0.02 -0.26 -0.10 -0.00 10 17 0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 7 0.03 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 12 8 0.01 -0.03 0.03 -0.01 0.04 -0.02 0.00 -0.01 0.00 13 8 0.01 0.02 -0.01 -0.03 -0.03 0.03 0.00 0.00 -0.00 14 1 0.70 0.26 -0.04 0.18 -0.03 0.01 -0.28 -0.09 0.01 25 26 27 A A A Frequencies -- 1286.2960 1326.6969 1379.8429 Red. masses -- 1.6659 5.1229 14.5354 Frc consts -- 1.6240 5.3127 16.3056 IR Inten -- 5.3101 5.0011 221.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.00 -0.19 -0.08 -0.01 0.00 -0.01 0.01 2 6 0.07 0.06 -0.00 0.06 0.34 0.00 -0.17 0.08 -0.00 3 6 -0.17 0.09 0.00 0.12 -0.16 -0.01 0.05 -0.01 -0.01 4 6 0.06 -0.04 -0.00 -0.24 -0.11 -0.01 -0.00 -0.01 0.00 5 6 0.01 -0.06 -0.00 0.06 0.19 0.01 -0.00 0.02 0.00 6 6 -0.03 -0.01 0.00 0.17 -0.17 0.00 0.02 -0.01 0.00 7 1 -0.09 0.04 -0.01 -0.38 0.31 -0.01 0.02 -0.01 0.00 8 1 0.06 0.19 0.01 -0.00 -0.12 -0.01 -0.02 -0.05 -0.01 9 1 0.65 0.15 0.01 0.56 0.15 0.03 0.01 -0.00 -0.01 10 17 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 7 -0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.70 -0.24 0.01 12 8 0.00 0.00 -0.00 0.03 -0.03 0.03 -0.20 0.36 -0.23 13 8 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.32 -0.18 0.22 14 1 -0.61 -0.28 0.01 -0.18 -0.08 0.00 -0.08 -0.05 -0.05 28 29 30 A A A Frequencies -- 1473.5133 1498.7095 1578.3204 Red. masses -- 2.1004 2.3800 10.5679 Frc consts -- 2.6869 3.1497 15.5106 IR Inten -- 4.4864 26.5143 242.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.00 -0.15 -0.03 -0.00 -0.08 -0.07 -0.00 2 6 -0.10 -0.08 -0.00 0.08 -0.14 -0.00 0.01 0.07 0.01 3 6 0.11 -0.02 0.00 0.02 0.15 0.01 0.09 -0.07 -0.00 4 6 -0.07 0.07 0.00 -0.16 -0.06 -0.01 -0.01 0.10 0.00 5 6 -0.07 -0.14 -0.01 0.07 -0.06 -0.00 -0.03 -0.25 -0.01 6 6 0.12 -0.06 0.00 0.03 0.08 0.00 -0.02 0.15 0.00 7 1 -0.46 0.45 0.01 0.23 -0.07 0.01 0.16 0.01 -0.00 8 1 0.08 0.62 0.03 0.16 0.28 0.02 0.12 0.43 0.02 9 1 0.09 0.15 0.01 0.59 0.19 0.02 0.05 0.14 0.00 10 17 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 11 7 -0.01 -0.02 0.03 0.01 -0.02 0.03 0.16 0.48 -0.40 12 8 -0.00 0.01 -0.01 -0.02 0.03 -0.02 0.07 -0.22 0.15 13 8 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.20 -0.18 0.19 14 1 -0.27 0.01 -0.01 0.53 0.22 0.01 0.16 0.03 0.01 31 32 33 A A A Frequencies -- 1615.3653 1627.9618 3179.4342 Red. masses -- 6.1525 6.0991 1.0875 Frc consts -- 9.4590 9.5237 6.4773 IR Inten -- 25.5554 57.1060 2.0295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.09 -0.00 0.28 0.16 0.01 0.00 -0.01 -0.00 2 6 0.08 -0.21 0.00 -0.14 -0.24 0.00 0.00 -0.00 -0.00 3 6 -0.21 0.19 0.01 0.10 0.11 0.01 -0.00 -0.00 -0.00 4 6 0.21 -0.05 0.00 -0.24 -0.17 -0.01 0.01 -0.02 -0.00 5 6 -0.12 0.19 0.00 0.14 0.28 0.01 -0.07 0.01 -0.00 6 6 0.30 -0.25 -0.00 -0.13 -0.11 -0.01 0.03 0.03 0.00 7 1 -0.42 0.37 0.00 -0.09 -0.17 -0.01 -0.32 -0.36 -0.02 8 1 -0.21 -0.15 -0.01 0.00 -0.43 -0.02 0.80 -0.17 0.01 9 1 -0.22 -0.20 -0.01 0.36 0.02 0.01 -0.09 0.25 0.01 10 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 7 0.05 0.10 -0.07 0.03 0.13 -0.08 -0.00 -0.00 0.00 12 8 0.00 -0.03 0.02 0.01 -0.06 0.03 0.00 0.00 -0.00 13 8 -0.04 -0.04 0.04 -0.03 -0.04 0.03 0.00 0.00 -0.00 14 1 0.11 0.24 0.01 -0.42 -0.09 -0.00 -0.04 0.11 0.00 34 35 36 A A A Frequencies -- 3193.9758 3203.3396 3211.4642 Red. masses -- 1.0913 1.0942 1.0944 Frc consts -- 6.5593 6.6151 6.6500 IR Inten -- 4.2533 0.8391 1.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.03 -0.08 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.00 0.02 -0.07 -0.00 -0.00 0.01 0.00 5 6 -0.03 0.01 -0.00 0.04 -0.01 0.00 -0.01 0.00 -0.00 6 6 -0.04 -0.05 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.00 7 1 0.51 0.59 0.03 -0.08 -0.10 -0.01 0.23 0.26 0.01 8 1 0.38 -0.08 0.01 -0.38 0.08 -0.01 0.12 -0.03 0.00 9 1 -0.12 0.35 0.02 -0.27 0.83 0.04 0.04 -0.12 -0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.10 -0.29 -0.00 -0.08 0.22 0.00 -0.31 0.86 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 156.99306 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1198.956165 1480.428423 2563.095278 X 0.999890 0.014790 0.001203 Y -0.014791 0.999890 0.000868 Z -0.001190 -0.000885 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07224 0.05851 0.03379 Rotational constants (GHZ): 1.50526 1.21907 0.70413 Zero-point vibrational energy 244040.9 (Joules/Mol) 58.32717 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.23 173.21 279.11 295.56 443.22 (Kelvin) 519.10 604.83 657.92 708.05 833.88 957.03 1030.86 1063.43 1089.23 1149.74 1248.61 1279.16 1396.71 1438.27 1523.29 1545.58 1644.58 1679.19 1712.13 1850.69 1908.82 1985.29 2120.06 2156.31 2270.85 2324.15 2342.27 4574.50 4595.42 4608.89 4620.58 Zero-point correction= 0.092950 (Hartree/Particle) Thermal correction to Energy= 0.101007 Thermal correction to Enthalpy= 0.101951 Thermal correction to Gibbs Free Energy= 0.058846 Sum of electronic and zero-point Energies= -896.405958 Sum of electronic and thermal Energies= -896.397901 Sum of electronic and thermal Enthalpies= -896.396957 Sum of electronic and thermal Free Energies= -896.440062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.383 29.573 90.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.062 Rotational 0.889 2.981 29.899 Vibrational 61.605 23.611 19.760 Vibration 1 0.595 1.978 4.809 Vibration 2 0.609 1.932 3.094 Vibration 3 0.635 1.848 2.189 Vibration 4 0.640 1.832 2.084 Vibration 5 0.698 1.658 1.373 Vibration 6 0.735 1.553 1.119 Vibration 7 0.783 1.426 0.891 Vibration 8 0.815 1.345 0.774 Vibration 9 0.848 1.268 0.678 Vibration 10 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.856469D-27 -27.067288 -62.324734 Total V=0 0.486212D+16 15.686826 36.120251 Vib (Bot) 0.145082D-40 -40.838386 -94.033859 Vib (Bot) 1 0.411762D+01 0.614646 1.415276 Vib (Bot) 2 0.169738D+01 0.229778 0.529084 Vib (Bot) 3 0.103017D+01 0.012911 0.029728 Vib (Bot) 4 0.968626D+00 -0.013844 -0.031877 Vib (Bot) 5 0.614526D+00 -0.211460 -0.486905 Vib (Bot) 6 0.507757D+00 -0.294344 -0.677752 Vib (Bot) 7 0.417574D+00 -0.379267 -0.873294 Vib (Bot) 8 0.372794D+00 -0.428531 -0.986730 Vib (Bot) 9 0.336300D+00 -0.473273 -1.089752 Vib (Bot) 10 0.263029D+00 -0.579996 -1.335490 Vib (V=0) 0.823622D+02 1.915728 4.411126 Vib (V=0) 1 0.464787D+01 0.667254 1.536408 Vib (V=0) 2 0.226949D+01 0.355928 0.819554 Vib (V=0) 3 0.164510D+01 0.216193 0.497802 Vib (V=0) 4 0.159006D+01 0.201414 0.463773 Vib (V=0) 5 0.129224D+01 0.111343 0.256376 Vib (V=0) 6 0.121261D+01 0.083722 0.192777 Vib (V=0) 7 0.115144D+01 0.061239 0.141009 Vib (V=0) 8 0.112368D+01 0.050642 0.116608 Vib (V=0) 9 0.110258D+01 0.042408 0.097649 Vib (V=0) 10 0.106496D+01 0.027335 0.062941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.773169D+08 7.888275 18.163423 Rotational 0.763525D+06 5.882823 13.545701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047120 0.000002284 -0.000020859 2 6 -0.000033431 0.000024833 0.000047912 3 6 0.000012253 -0.000065921 -0.000004255 4 6 0.000047294 0.000025595 0.000030381 5 6 -0.000000430 0.000011484 -0.000011005 6 6 0.000033272 -0.000015060 -0.000011232 7 1 -0.000003064 0.000002051 -0.000003332 8 1 0.000001695 -0.000002684 0.000002723 9 1 -0.000034858 0.000001456 -0.000030192 10 17 -0.000002171 0.000014832 0.000024166 11 7 0.000031882 0.000024388 0.000063879 12 8 -0.000028825 -0.000020524 -0.000036005 13 8 0.000012543 -0.000007145 -0.000044734 14 1 0.000010960 0.000004411 -0.000007448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065921 RMS 0.000026885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046150 RMS 0.000015483 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 --- 0.00298 0.01467 0.01735 0.01764 0.01996 Eigenvalues --- 0.02246 0.02477 0.02734 0.02845 0.03402 Eigenvalues --- 0.10964 0.11372 0.11514 0.12292 0.12372 Eigenvalues --- 0.16279 0.18035 0.19387 0.19623 0.21751 Eigenvalues --- 0.22626 0.25173 0.26955 0.34538 0.35643 Eigenvalues --- 0.35947 0.36065 0.36277 0.37461 0.42076 Eigenvalues --- 0.44000 0.46189 0.48404 0.50970 0.57413 Eigenvalues --- 0.76376 Angle between quadratic step and forces= 66.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027393 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62746 0.00004 0.00000 0.00008 0.00008 2.62754 R2 2.61782 0.00003 0.00000 0.00008 0.00008 2.61789 R3 2.04341 -0.00001 0.00000 -0.00002 -0.00002 2.04339 R4 2.63686 0.00003 0.00000 0.00004 0.00004 2.63690 R5 2.78555 -0.00002 0.00000 -0.00008 -0.00008 2.78546 R6 2.62981 0.00002 0.00000 0.00001 0.00001 2.62982 R7 3.29010 0.00002 0.00000 0.00009 0.00009 3.29019 R8 2.62310 0.00001 0.00000 0.00004 0.00004 2.62314 R9 2.04401 -0.00005 0.00000 -0.00013 -0.00013 2.04389 R10 2.62937 -0.00000 0.00000 -0.00002 -0.00002 2.62934 R11 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R12 2.04510 0.00000 0.00000 0.00001 0.00001 2.04511 R13 2.31561 0.00005 0.00000 0.00008 0.00008 2.31569 R14 2.30693 -0.00004 0.00000 -0.00007 -0.00007 2.30686 A1 2.09374 -0.00001 0.00000 -0.00004 -0.00004 2.09371 A2 2.06866 0.00001 0.00000 0.00012 0.00012 2.06878 A3 2.12077 -0.00001 0.00000 -0.00008 -0.00008 2.12069 A4 2.10941 -0.00000 0.00000 -0.00001 -0.00001 2.10940 A5 2.03521 -0.00001 0.00000 -0.00003 -0.00003 2.03518 A6 2.13855 0.00002 0.00000 0.00004 0.00004 2.13860 A7 2.07201 -0.00000 0.00000 0.00003 0.00003 2.07203 A8 2.14884 -0.00000 0.00000 -0.00008 -0.00008 2.14876 A9 2.06127 0.00001 0.00000 0.00009 0.00009 2.06136 A10 2.10252 0.00001 0.00000 -0.00001 -0.00001 2.10250 A11 2.07357 0.00001 0.00000 0.00010 0.00010 2.07366 A12 2.10708 -0.00001 0.00000 -0.00008 -0.00008 2.10700 A13 2.10170 0.00001 0.00000 0.00002 0.00002 2.10171 A14 2.08245 -0.00000 0.00000 -0.00004 -0.00004 2.08241 A15 2.09901 -0.00000 0.00000 0.00002 0.00002 2.09902 A16 2.08653 0.00000 0.00000 0.00002 0.00002 2.08655 A17 2.09227 -0.00001 0.00000 -0.00006 -0.00006 2.09222 A18 2.10437 0.00000 0.00000 0.00004 0.00004 2.10441 A19 2.03621 -0.00001 0.00000 -0.00003 -0.00003 2.03618 A20 2.05781 -0.00001 0.00000 -0.00005 -0.00005 2.05776 A21 2.18872 0.00002 0.00000 0.00007 0.00007 2.18879 D1 -0.03092 -0.00000 0.00000 -0.00010 -0.00010 -0.03103 D2 3.10545 -0.00000 0.00000 -0.00021 -0.00021 3.10524 D3 3.11582 -0.00000 0.00000 0.00000 0.00000 3.11583 D4 -0.03099 -0.00000 0.00000 -0.00010 -0.00010 -0.03109 D5 0.02411 -0.00001 0.00000 -0.00020 -0.00020 0.02392 D6 -3.12276 0.00000 0.00000 0.00003 0.00003 -3.12273 D7 -3.12279 -0.00001 0.00000 -0.00031 -0.00031 -3.12310 D8 0.01352 -0.00000 0.00000 -0.00008 -0.00008 0.01344 D9 0.01220 0.00001 0.00000 0.00040 0.00040 0.01260 D10 -3.07881 -0.00001 0.00000 -0.00035 -0.00035 -3.07916 D11 -3.12385 0.00002 0.00000 0.00051 0.00051 -3.12334 D12 0.06832 -0.00001 0.00000 -0.00024 -0.00024 0.06809 D13 0.70350 -0.00001 0.00000 0.00062 0.00062 0.70411 D14 -2.40806 0.00002 0.00000 0.00090 0.00090 -2.40716 D15 -2.44341 -0.00001 0.00000 0.00051 0.00051 -2.44291 D16 0.72821 0.00002 0.00000 0.00079 0.00079 0.72901 D17 0.01302 -0.00001 0.00000 -0.00040 -0.00040 0.01262 D18 -3.12245 -0.00001 0.00000 -0.00031 -0.00031 -3.12275 D19 3.10658 0.00001 0.00000 0.00031 0.00031 3.10689 D20 -0.02888 0.00001 0.00000 0.00040 0.00040 -0.02848 D21 -0.01967 0.00000 0.00000 0.00010 0.00010 -0.01957 D22 3.13078 0.00000 0.00000 0.00015 0.00015 3.13092 D23 3.11567 0.00000 0.00000 0.00001 0.00001 3.11568 D24 -0.01706 0.00000 0.00000 0.00006 0.00006 -0.01701 D25 0.00091 0.00001 0.00000 0.00020 0.00020 0.00111 D26 -3.13536 -0.00000 0.00000 -0.00003 -0.00003 -3.13539 D27 3.13356 0.00001 0.00000 0.00015 0.00015 3.13372 D28 -0.00271 -0.00000 0.00000 -0.00008 -0.00008 -0.00278 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.669290D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3853 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0813 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3954 -DE/DX = 0.0 ! ! R5 R(2,11) 1.474 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,10) 1.741 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3881 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3914 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2254 -DE/DX = 0.0 ! ! R14 R(11,13) 1.2208 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9626 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.5255 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.5113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8604 -DE/DX = 0.0 ! ! A5 A(1,2,11) 116.6088 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.5301 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7172 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.1195 -DE/DX = 0.0 ! ! A9 A(4,3,10) 118.1022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4654 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.8067 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.727 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4183 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3155 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2642 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5492 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8784 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5717 -DE/DX = 0.0 ! ! A19 A(2,11,12) 116.6665 -DE/DX = 0.0 ! ! A20 A(2,11,13) 117.9039 -DE/DX = 0.0 ! ! A21 A(12,11,13) 125.4045 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.7719 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 177.9289 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 178.5235 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -1.7757 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.3816 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -178.9211 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -178.9228 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.7745 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.6991 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.4027 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -178.9836 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 3.9146 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) 40.3073 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -137.9718 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) -139.9973 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) 41.7236 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.7457 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -178.903 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) 177.9941 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) -1.6546 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.1271 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.3805 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 178.5147 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.9777 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0524 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6427 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 179.54 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -0.1551 -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 0.197735D+01 0.502593D+01 0.167647D+02 x 0.149782D+01 0.380707D+01 0.126990D+02 y 0.127705D-01 0.324595D-01 0.108273D+00 z -0.129086D+01 -0.328103D+01 -0.109443D+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 0.994436D+02 0.147360D+02 0.163960D+02 aniso 0.604297D+02 0.895476D+01 0.996352D+01 xx 0.114077D+03 0.169045D+02 0.188088D+02 yx 0.242982D+01 0.360062D+00 0.400623D+00 yy 0.603595D+02 0.894435D+01 0.995194D+01 zx -0.499253D+01 -0.739816D+00 -0.823156D+00 zy 0.408109D+01 0.604755D+00 0.672881D+00 zz 0.123894D+03 0.183592D+02 0.204274D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.12070162 -0.01143197 0.00351312 6 2.14348720 -0.03384446 -1.67319973 6 4.62934879 -0.00484529 -0.79416668 6 5.05158498 0.01898909 1.80141192 6 3.03404884 -0.01550563 3.47742967 6 0.56118932 -0.02979442 2.58393800 1 -1.01536442 -0.04570025 3.88650187 1 3.40343852 -0.01540764 5.49028190 1 6.97685139 0.07576892 2.48560672 17 7.24042893 0.14238295 -2.79050268 7 1.51466135 -0.10209092 -4.38598161 8 -0.26814879 1.20633791 -5.07275415 8 2.75737012 -1.48889945 -5.74773535 1 -1.77617505 0.01100166 -0.75602363 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197735D+01 0.502593D+01 0.167647D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197735D+01 0.502593D+01 0.167647D+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 0.994436D+02 0.147360D+02 0.163960D+02 aniso 0.604297D+02 0.895476D+01 0.996352D+01 xx 0.114744D+03 0.170033D+02 0.189187D+02 yx -0.487465D+01 -0.722348D+00 -0.803721D+00 yy 0.604011D+02 0.895052D+01 0.995880D+01 zx -0.555752D+01 -0.823539D+00 -0.916311D+00 zy 0.124590D+01 0.184624D+00 0.205422D+00 zz 0.123186D+03 0.182542D+02 0.203106D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\1 7-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C6H4O2NCl ortho-chloronitrobenzene\\0,1\C,0.0430892 055,0.0058723363,0.0472079602\C,0.0697673291,0.0088335351,1.4373391553 \C,1.2809607232,-0.0074011651,2.1300141979\C,2.4672905302,-0.011804059 ,1.4025213881\C,2.4420581687,0.0153373831,0.0149290158\C,1.2295839974, 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HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 35 minutes 50.9 seconds. Elapsed time: 0 days 0 hours 35 minutes 58.0 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 10:02:23 2024.