Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/551925/Gau-11326.inp" -scrdir="/scratch/webmo-13362/551925/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11327. 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 29-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- C6H5O2NCl(+1) meta arenium nitration of chlorobenzene ----------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Cl 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 N 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 O 13 B14 1 A13 2 D12 0 Variables: B1 1.47727 B2 1.36227 B3 1.42555 B4 1.42555 B5 1.36227 B6 1.08571 B7 1.08472 B8 1.69144 B9 1.08472 B10 1.08571 B11 1.10896 B12 1.59581 B13 1.21123 B14 1.21123 A1 120.87537 A2 119.18822 A3 122.41193 A4 119.18822 A5 121.35054 A6 119.37949 A7 118.78218 A8 121.40369 A9 117.75162 A10 107.28746 A11 112.09448 A12 115.26795 A13 115.26795 D1 4.36031 D2 0.3848 D3 -0.3848 D4 177.40264 D5 177.69766 D6 178.59106 D7 -177.5974 D8 172.99374 D9 111.72656 D10 -140.06168 D11 158.20108 D12 -24.47799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 estimate D2E/DX2 ! ! R2 R(1,6) 1.4773 estimate D2E/DX2 ! ! R3 R(1,12) 1.109 estimate D2E/DX2 ! ! R4 R(1,13) 1.5958 estimate D2E/DX2 ! ! R5 R(2,3) 1.3623 estimate D2E/DX2 ! ! R6 R(2,11) 1.0857 estimate D2E/DX2 ! ! R7 R(3,4) 1.4256 estimate D2E/DX2 ! ! R8 R(3,10) 1.0847 estimate D2E/DX2 ! ! R9 R(4,5) 1.4256 estimate D2E/DX2 ! ! R10 R(4,9) 1.6914 estimate D2E/DX2 ! ! R11 R(5,6) 1.3623 estimate D2E/DX2 ! ! R12 R(5,8) 1.0847 estimate D2E/DX2 ! ! R13 R(6,7) 1.0857 estimate D2E/DX2 ! ! R14 R(13,14) 1.2112 estimate D2E/DX2 ! ! R15 R(13,15) 1.2112 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.8663 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.2875 estimate D2E/DX2 ! ! A3 A(2,1,13) 112.0945 estimate D2E/DX2 ! ! A4 A(6,1,12) 107.2875 estimate D2E/DX2 ! ! A5 A(6,1,13) 112.0945 estimate D2E/DX2 ! ! A6 A(12,1,13) 99.4812 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8754 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.7516 estimate D2E/DX2 ! ! A9 A(3,2,11) 121.3505 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.1882 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.4037 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.3795 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.4119 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.7822 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.7822 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.1882 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.3795 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.4037 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.8754 estimate D2E/DX2 ! ! A20 A(1,6,7) 117.7516 estimate D2E/DX2 ! ! A21 A(5,6,7) 121.3505 estimate D2E/DX2 ! ! A22 A(1,13,14) 115.2679 estimate D2E/DX2 ! ! A23 A(1,13,15) 115.2679 estimate D2E/DX2 ! ! A24 A(14,13,15) 129.3978 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -8.7075 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 172.9937 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 111.7266 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -66.5722 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -140.0617 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 41.6395 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 8.7075 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -172.9937 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -111.7266 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 66.5722 estimate D2E/DX2 ! ! D11 D(13,1,6,5) 140.0617 estimate D2E/DX2 ! ! D12 D(13,1,6,7) -41.6395 estimate D2E/DX2 ! ! D13 D(2,1,13,14) 158.2011 estimate D2E/DX2 ! ! D14 D(2,1,13,15) -24.478 estimate D2E/DX2 ! ! D15 D(6,1,13,14) 24.478 estimate D2E/DX2 ! ! D16 D(6,1,13,15) -158.2011 estimate D2E/DX2 ! ! D17 D(12,1,13,14) -88.6605 estimate D2E/DX2 ! ! D18 D(12,1,13,15) 88.6605 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 4.3603 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -177.5974 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -177.4026 estimate D2E/DX2 ! ! D22 D(11,2,3,10) 0.6397 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.3848 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 178.5911 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.6977 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.5086 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.3848 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 177.6977 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -178.5911 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -0.5086 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -4.3603 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 177.4026 estimate D2E/DX2 ! ! D33 D(8,5,6,1) 177.5974 estimate D2E/DX2 ! ! D34 D(8,5,6,7) -0.6397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.477271 3 6 0 1.169214 0.000000 2.176348 4 6 0 2.402721 0.094620 1.468033 5 6 0 2.462130 0.198017 0.047476 6 6 0 1.302630 0.199505 -0.667594 7 1 0 1.304673 0.318384 -1.746777 8 17 0 3.425982 0.305229 -0.438438 9 1 0 3.846641 0.130071 2.348259 10 1 0 1.179633 -0.038811 3.260322 11 1 0 -0.960404 -0.028525 1.982821 12 1 0 -0.391967 -0.983642 -0.329545 13 7 0 -1.133710 0.949218 -0.600239 14 8 0 -0.946588 1.323050 -1.737041 15 8 0 -2.079870 1.149482 0.128981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477271 0.000000 3 C 2.470537 1.362266 0.000000 4 C 2.817294 2.404601 1.425554 0.000000 5 C 2.470537 2.854052 2.498588 1.425554 0.000000 6 C 1.477271 2.517358 2.854052 2.404601 1.362266 7 H 2.203354 3.492567 3.938353 3.404524 2.138583 8 Cl 3.467383 3.937061 3.467459 2.173948 1.084719 9 H 4.508646 3.946161 2.686092 1.691437 2.686092 10 H 3.467383 2.138297 1.084719 2.173948 3.467459 11 H 2.203354 1.085713 2.138583 3.404524 3.938353 12 H 1.108959 2.094223 3.111967 3.493454 3.111967 13 N 1.595806 2.549972 3.730134 4.185025 3.730134 14 O 2.379875 3.602540 4.641303 4.795771 4.008686 15 O 2.379875 2.732225 4.008686 4.795771 4.641303 6 7 8 9 10 6 C 0.000000 7 H 1.085713 0.000000 8 Cl 2.138297 2.492363 0.000000 9 H 3.946161 4.823524 2.823705 0.000000 10 H 3.937061 5.021381 4.341114 2.823705 0.000000 11 H 3.492567 4.377308 5.021381 4.823524 2.492363 12 H 2.094223 2.565620 4.031101 5.135834 4.031101 13 N 2.549972 2.767348 4.607785 5.845386 4.607785 14 O 2.732225 2.465284 4.673510 6.409986 5.599029 15 O 3.602540 3.957818 5.599029 6.409986 4.673510 11 12 13 14 15 11 H 0.000000 12 H 2.565620 0.000000 13 N 2.767348 2.087919 0.000000 14 O 3.957818 2.758529 1.211233 0.000000 15 O 2.465284 2.758529 1.211233 2.190090 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849858 0.152025 0.547427 2 6 0 -0.637021 1.575767 0.215783 3 6 0 0.604602 2.043624 -0.092847 4 6 0 1.690621 1.124804 -0.185244 5 6 0 1.526910 -0.275458 0.026100 6 6 0 0.292215 -0.760737 0.335623 7 1 0 0.119163 -1.824995 0.462819 8 17 0 2.379772 -0.934974 -0.093403 9 1 0 3.220564 1.711769 -0.604418 10 1 0 0.777329 3.094262 -0.300064 11 1 0 -1.496640 2.237834 0.254435 12 1 0 -1.117940 0.100537 1.622263 13 7 0 -2.198806 -0.417022 -0.087493 14 8 0 -2.241520 -1.620489 -0.217607 15 8 0 -3.049951 0.412259 -0.321867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3634509 0.8380797 0.6377126 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 607.6890861422 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.75D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -895.793393029 A.U. after 18 cycles NFock= 18 Conv=0.43D-08 -V/T= 2.0012 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.74217 -19.36791 -19.36707 -14.75632 -10.47117 Alpha occ. eigenvalues -- -10.47047 -10.45139 -10.43298 -10.41444 -10.41219 Alpha occ. eigenvalues -- -9.71190 -7.47660 -7.45913 -7.45532 -1.41154 Alpha occ. eigenvalues -- -1.33835 -1.24772 -1.07106 -0.99345 -0.94370 Alpha occ. eigenvalues -- -0.91191 -0.83131 -0.78845 -0.76413 -0.74079 Alpha occ. eigenvalues -- -0.73515 -0.72394 -0.70512 -0.68327 -0.67606 Alpha occ. eigenvalues -- -0.65389 -0.62206 -0.57544 -0.53906 -0.52624 Alpha occ. eigenvalues -- -0.48906 -0.48599 -0.47420 -0.46649 -0.41673 Alpha virt. eigenvalues -- -0.33405 -0.23197 -0.22841 -0.21066 -0.14877 Alpha virt. eigenvalues -- -0.09085 -0.04902 -0.04425 -0.02032 -0.01036 Alpha virt. eigenvalues -- 0.00311 0.01159 0.03968 0.05697 0.08803 Alpha virt. eigenvalues -- 0.11273 0.17966 0.20691 0.21110 0.24829 Alpha virt. eigenvalues -- 0.27689 0.29588 0.31404 0.32176 0.36289 Alpha virt. eigenvalues -- 0.38168 0.38703 0.39575 0.40626 0.41705 Alpha virt. eigenvalues -- 0.43997 0.44756 0.46137 0.46974 0.48938 Alpha virt. eigenvalues -- 0.51467 0.52841 0.53057 0.54703 0.56909 Alpha virt. eigenvalues -- 0.60522 0.62211 0.63984 0.65547 0.67351 Alpha virt. eigenvalues -- 0.68257 0.69373 0.71157 0.73491 0.74897 Alpha virt. eigenvalues -- 0.75495 0.77978 0.80219 0.82668 0.85931 Alpha virt. eigenvalues -- 0.87055 0.88489 0.89751 0.93082 0.95014 Alpha virt. eigenvalues -- 0.97643 1.01775 1.08881 1.11685 1.19702 Alpha virt. eigenvalues -- 1.20777 1.22785 1.24849 1.26751 1.26997 Alpha virt. eigenvalues -- 1.30483 1.35457 1.47127 1.48324 1.53110 Alpha virt. eigenvalues -- 1.54954 1.58200 1.60556 1.63527 1.64971 Alpha virt. eigenvalues -- 1.66567 1.69626 1.73932 1.75995 1.79929 Alpha virt. eigenvalues -- 1.80741 1.82655 1.85807 1.87059 1.93593 Alpha virt. eigenvalues -- 1.96084 1.98709 2.00579 2.02288 2.08108 Alpha virt. eigenvalues -- 2.14726 2.21688 2.24567 2.29288 2.32773 Alpha virt. eigenvalues -- 2.33999 2.37006 2.41077 2.47640 2.50453 Alpha virt. eigenvalues -- 2.54955 2.58710 2.69167 2.71268 2.73395 Alpha virt. eigenvalues -- 2.86174 2.94450 2.96062 3.21176 3.49612 Alpha virt. eigenvalues -- 3.65313 3.72866 3.84447 3.95028 3.97304 Alpha virt. eigenvalues -- 4.06860 4.14659 4.30993 4.61443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392052 0.350828 -0.028385 -0.040347 -0.011403 0.284087 2 C 0.350828 4.969902 0.545273 -0.026859 -0.016117 -0.072645 3 C -0.028385 0.545273 4.861243 0.439906 -0.048451 -0.012390 4 C -0.040347 -0.026859 0.439906 5.332287 0.448163 -0.046191 5 C -0.011403 -0.016117 -0.048451 0.448163 4.773340 0.556288 6 C 0.284087 -0.072645 -0.012390 -0.046191 0.556288 5.433243 7 H -0.032845 0.003456 -0.000267 0.005890 -0.031949 0.361641 8 Cl 0.021157 0.002927 0.019292 -0.238916 0.165362 -0.260501 9 H 0.000281 0.000726 -0.007045 0.276353 -0.027634 0.000672 10 H 0.004312 -0.034661 0.364413 -0.025928 0.003071 0.000138 11 H -0.035242 0.355388 -0.026155 0.004757 -0.000013 0.004141 12 H 0.333344 -0.019424 -0.000902 0.000044 -0.001904 -0.019417 13 N 0.155102 -0.019042 0.001523 -0.000343 0.001441 -0.027346 14 O -0.107110 0.003797 0.000004 0.000021 0.001428 0.006496 15 O -0.103577 0.003962 0.001037 0.000009 0.000056 0.004398 7 8 9 10 11 12 1 C -0.032845 0.021157 0.000281 0.004312 -0.035242 0.333344 2 C 0.003456 0.002927 0.000726 -0.034661 0.355388 -0.019424 3 C -0.000267 0.019292 -0.007045 0.364413 -0.026155 -0.000902 4 C 0.005890 -0.238916 0.276353 -0.025928 0.004757 0.000044 5 C -0.031949 0.165362 -0.027634 0.003071 -0.000013 -0.001904 6 C 0.361641 -0.260501 0.000672 0.000138 0.004141 -0.019417 7 H 0.446968 -0.008579 -0.000039 0.000006 -0.000073 -0.000254 8 Cl -0.008579 16.963432 0.014974 -0.000760 -0.000032 -0.000272 9 H -0.000039 0.014974 0.546302 -0.001277 -0.000038 0.000002 10 H 0.000006 -0.000760 -0.001277 0.460712 -0.004393 -0.000134 11 H -0.000073 -0.000032 -0.000038 -0.004393 0.436628 -0.000225 12 H -0.000254 -0.000272 0.000002 -0.000134 -0.000225 0.427320 13 N -0.003697 -0.000227 0.000000 -0.000023 -0.004013 -0.023125 14 O 0.011732 -0.000014 0.000000 0.000001 0.000110 -0.001560 15 O 0.000123 0.000003 0.000000 0.000003 0.010869 -0.000657 13 14 15 1 C 0.155102 -0.107110 -0.103577 2 C -0.019042 0.003797 0.003962 3 C 0.001523 0.000004 0.001037 4 C -0.000343 0.000021 0.000009 5 C 0.001441 0.001428 0.000056 6 C -0.027346 0.006496 0.004398 7 H -0.003697 0.011732 0.000123 8 Cl -0.000227 -0.000014 0.000003 9 H 0.000000 0.000000 0.000000 10 H -0.000023 0.000001 0.000003 11 H -0.004013 0.000110 0.010869 12 H -0.023125 -0.001560 -0.000657 13 N 5.809795 0.303211 0.295239 14 O 0.303211 8.160065 -0.084732 15 O 0.295239 -0.084732 8.166070 Mulliken charges: 1 1 C -0.182253 2 C -0.047510 3 C -0.109095 4 C -0.128847 5 C 0.188322 6 C -0.212613 7 H 0.247889 8 Cl 0.322154 9 H 0.196722 10 H 0.234521 11 H 0.258291 12 H 0.307163 13 N 0.511505 14 O -0.293448 15 O -0.292801 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124910 2 C 0.210781 3 C 0.125426 4 C 0.067875 5 C 0.188322 6 C 0.035276 8 Cl 0.322154 13 N 0.511505 14 O -0.293448 15 O -0.292801 Electronic spatial extent (au): = 1606.9024 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8715 Y= 3.0526 Z= 1.4245 Tot= 5.9227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0325 YY= -47.4063 ZZ= -56.6235 XY= -0.0599 XZ= -4.9820 YZ= -1.5528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3216 YY= 2.9478 ZZ= -6.2694 XY= -0.0599 XZ= -4.9820 YZ= -1.5528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.8871 YYY= 16.4393 ZZZ= 1.5088 XYY= 11.6475 XXY= 8.0787 XXZ= 0.4197 XZZ= -5.2135 YZZ= -5.9076 YYZ= -2.3822 XYZ= -3.5140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.1694 YYYY= -453.2651 ZZZZ= -79.7979 XXXY= 20.6265 XXXZ= -30.1106 YYYX= -5.3327 YYYZ= -10.1245 ZZZX= -0.2859 ZZZY= 2.2901 XXYY= -272.6582 XXZZ= -219.3729 YYZZ= -106.4136 XXYZ= -9.7639 YYXZ= -9.9287 ZZXY= -2.8480 N-N= 6.076890861422D+02 E-N=-3.311973135590D+03 KE= 8.947434985707D+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 0.009597007 0.005388834 0.000494580 2 6 -0.016749196 -0.002363894 -0.008151627 3 6 0.033637303 0.000972841 0.002695122 4 6 -0.013775788 -0.008887737 0.111943188 5 6 -1.715971329 -0.192859935 0.884363008 6 6 -0.107236822 -0.008932432 0.011125571 7 1 0.003773788 0.000221369 0.000700912 8 17 1.891555505 0.208716669 -0.953453504 9 1 -0.077848208 -0.001088527 -0.052387692 10 1 -0.001368872 -0.000288624 0.000397697 11 1 -0.000053038 0.000459723 -0.000256802 12 1 -0.001642885 -0.001142538 0.001878254 13 7 -0.002344767 -0.001056461 0.001312774 14 8 -0.000198967 0.000005972 0.000350065 15 8 -0.001373732 0.000854739 -0.001011547 ------------------------------------------------------------------- Cartesian Forces: Max 1.891555505 RMS 0.430230656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.128524283 RMS 0.250051954 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00243 0.01175 0.01601 0.01714 Eigenvalues --- 0.01752 0.01962 0.01989 0.02208 0.02257 Eigenvalues --- 0.04003 0.06566 0.07014 0.07535 0.15986 Eigenvalues --- 0.15991 0.15993 0.15995 0.18513 0.20565 Eigenvalues --- 0.21974 0.23455 0.24096 0.24985 0.25000 Eigenvalues --- 0.25000 0.32710 0.33249 0.34373 0.35313 Eigenvalues --- 0.35313 0.35430 0.40035 0.40997 0.49433 Eigenvalues --- 0.52492 0.99375 0.99375 11.79199 RFO step: Lambda=-4.21238525D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.04567430 RMS(Int)= 0.00082815 Iteration 2 RMS(Cart)= 0.00134748 RMS(Int)= 0.00027503 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00027503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79164 -0.00926 0.00000 -0.01255 -0.01307 2.77856 R2 2.79164 0.00044 0.00000 0.00095 0.00089 2.79252 R3 2.09563 0.00104 0.00000 0.00126 0.00126 2.09689 R4 3.01564 0.00242 0.00000 0.00332 0.00332 3.01896 R5 2.57431 0.00704 0.00000 0.00514 0.00470 2.57901 R6 2.05170 -0.00008 0.00000 -0.00010 -0.00010 2.05160 R7 2.69391 -0.01845 0.00000 -0.02030 -0.02021 2.67369 R8 2.04982 0.00039 0.00000 0.00046 0.00046 2.05028 R9 2.69391 0.06680 0.00000 0.07382 0.07432 2.76822 R10 3.19635 -0.09374 0.00000 -0.17129 -0.17129 3.02507 R11 2.57431 0.08857 0.00000 0.08656 0.08699 2.66130 R12 2.04982 2.12852 0.00000 0.15814 0.15814 2.20796 R13 2.05170 -0.00067 0.00000 -0.00078 -0.00078 2.05092 R14 2.28890 -0.00036 0.00000 -0.00023 -0.00023 2.28867 R15 2.28890 0.00061 0.00000 0.00039 0.00039 2.28929 A1 2.03970 0.00867 0.00000 0.01114 0.01065 2.05035 A2 1.87252 -0.00291 0.00000 -0.00456 -0.00448 1.86804 A3 1.95642 -0.00489 0.00000 -0.00605 -0.00584 1.95058 A4 1.87252 -0.00139 0.00000 -0.00133 -0.00123 1.87129 A5 1.95642 -0.00150 0.00000 -0.00107 -0.00083 1.95558 A6 1.73627 0.00076 0.00000 -0.00003 -0.00013 1.73615 A7 2.10967 -0.00170 0.00000 -0.00792 -0.00895 2.10072 A8 2.05515 0.00059 0.00000 0.00356 0.00407 2.05922 A9 2.11797 0.00112 0.00000 0.00438 0.00489 2.12286 A10 2.08023 0.00607 0.00000 0.00457 0.00414 2.08437 A11 2.11889 -0.00446 0.00000 -0.00451 -0.00429 2.11461 A12 2.08357 -0.00162 0.00000 -0.00008 0.00013 2.08370 A13 2.13649 0.03692 0.00000 0.05271 0.05326 2.18976 A14 2.07314 -0.01165 0.00000 -0.01572 -0.01600 2.05714 A15 2.07314 -0.02527 0.00000 -0.03699 -0.03727 2.03587 A16 2.08023 -0.07632 0.00000 -0.09984 -0.09882 1.98141 A17 2.08357 0.03796 0.00000 0.04966 0.04915 2.13272 A18 2.11889 0.03838 0.00000 0.05022 0.04972 2.16861 A19 2.10967 0.02642 0.00000 0.03947 0.03985 2.14953 A20 2.05515 -0.00931 0.00000 -0.01364 -0.01384 2.04132 A21 2.11797 -0.01712 0.00000 -0.02584 -0.02602 2.09194 A22 2.01181 -0.00108 0.00000 -0.00146 -0.00146 2.01035 A23 2.01181 0.00257 0.00000 0.00347 0.00347 2.01528 A24 2.25842 -0.00150 0.00000 -0.00203 -0.00203 2.25639 D1 -0.15197 0.00005 0.00000 0.00069 0.00078 -0.15120 D2 3.01931 -0.00015 0.00000 0.00025 0.00034 3.01965 D3 1.95000 0.00171 0.00000 0.00278 0.00272 1.95272 D4 -1.16190 0.00150 0.00000 0.00234 0.00229 -1.15962 D5 -2.44454 -0.00120 0.00000 -0.00246 -0.00244 -2.44698 D6 0.72675 -0.00141 0.00000 -0.00290 -0.00287 0.72387 D7 0.15197 0.00129 0.00000 0.00156 0.00148 0.15345 D8 -3.01931 0.00084 0.00000 0.00074 0.00065 -3.01866 D9 -1.95000 0.00044 0.00000 0.00118 0.00123 -1.94876 D10 1.16190 -0.00000 0.00000 0.00037 0.00040 1.16231 D11 2.44454 0.00098 0.00000 0.00241 0.00241 2.44695 D12 -0.72675 0.00054 0.00000 0.00160 0.00159 -0.72516 D13 2.76113 0.00364 0.00000 0.00544 0.00529 2.76642 D14 -0.42722 0.00347 0.00000 0.00508 0.00493 -0.42229 D15 0.42722 -0.00275 0.00000 -0.00381 -0.00367 0.42355 D16 -2.76113 -0.00292 0.00000 -0.00418 -0.00403 -2.76516 D17 -1.54742 -0.00102 0.00000 -0.00191 -0.00191 -1.54932 D18 1.54742 -0.00119 0.00000 -0.00227 -0.00227 1.54515 D19 0.07610 0.00028 0.00000 0.00034 0.00038 0.07648 D20 -3.09966 0.00005 0.00000 -0.00000 0.00002 -3.09964 D21 -3.09626 0.00048 0.00000 0.00077 0.00081 -3.09545 D22 0.01116 0.00025 0.00000 0.00043 0.00045 0.01161 D23 0.00672 -0.00017 0.00000 -0.00025 -0.00023 0.00649 D24 3.11700 -0.00059 0.00000 -0.00107 -0.00107 3.11593 D25 -3.10141 0.00012 0.00000 0.00017 0.00021 -3.10120 D26 0.00888 -0.00030 0.00000 -0.00064 -0.00063 0.00825 D27 -0.00672 -0.00078 0.00000 -0.00148 -0.00151 -0.00823 D28 3.10141 0.00054 0.00000 0.00108 0.00103 3.10244 D29 -3.11700 -0.00059 0.00000 -0.00103 -0.00102 -3.11802 D30 -0.00888 0.00073 0.00000 0.00153 0.00152 -0.00735 D31 -0.07610 0.00085 0.00000 0.00164 0.00157 -0.07453 D32 3.09626 0.00114 0.00000 0.00221 0.00217 3.09843 D33 3.09966 -0.00042 0.00000 -0.00089 -0.00093 3.09872 D34 -0.01116 -0.00013 0.00000 -0.00031 -0.00034 -0.01150 Item Value Threshold Converged? Maximum Force 2.128524 0.000450 NO RMS Force 0.250052 0.000300 NO Maximum Displacement 0.270090 0.001800 NO RMS Displacement 0.045740 0.001200 NO Predicted change in Energy=-2.277787D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002281 -0.000667 0.012093 2 6 0 -0.010427 -0.000016 1.482423 3 6 0 1.163306 0.000156 2.178779 4 6 0 2.388082 0.093865 1.476664 5 6 0 2.527993 0.202273 0.022515 6 6 0 1.297595 0.196357 -0.662605 7 1 0 1.279358 0.312180 -1.741553 8 17 0 3.568907 0.315180 -0.496051 9 1 0 3.740492 0.126978 2.332492 10 1 0 1.172770 -0.038308 3.263019 11 1 0 -0.971544 -0.027728 1.986549 12 1 0 -0.396012 -0.985289 -0.314651 13 7 0 -1.138822 0.948920 -0.586875 14 8 0 -0.952708 1.321348 -1.724176 15 8 0 -2.085625 1.151348 0.141253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470353 0.000000 3 C 2.460309 1.364756 0.000000 4 C 2.804949 2.400352 1.414858 0.000000 5 C 2.538420 2.935272 2.559823 1.464881 0.000000 6 C 1.477740 2.520046 2.851314 2.403360 1.408298 7 H 2.194481 3.486407 3.934441 3.410843 2.164048 8 Cl 3.620960 4.101870 3.611215 2.309747 1.168402 9 H 4.405552 3.848133 2.584879 1.600796 2.609945 10 H 3.456975 2.138210 1.084963 2.164605 3.520706 11 H 2.199700 1.085660 2.143668 3.400273 4.019588 12 H 1.109624 2.085405 3.101574 3.482034 3.173923 13 N 1.597562 2.540817 3.721396 4.174729 3.791354 14 O 2.380266 3.593908 4.632074 4.786749 4.051979 15 O 2.384144 2.725954 4.004036 4.787029 4.711720 6 7 8 9 10 6 C 0.000000 7 H 1.085300 0.000000 8 Cl 2.280508 2.606400 0.000000 9 H 3.865639 4.763331 2.839985 0.000000 10 H 3.934612 5.017962 4.471804 2.736127 0.000000 11 H 3.495315 4.368163 5.186192 4.727250 2.495510 12 H 2.094198 2.554670 4.176686 5.035391 4.019648 13 N 2.551120 2.754326 4.751062 5.745084 4.597800 14 O 2.730640 2.449661 4.792251 6.317372 5.589135 15 O 3.606158 3.946172 5.751441 6.308288 4.666674 11 12 13 14 15 11 H 0.000000 12 H 2.558062 0.000000 13 N 2.757596 2.089746 0.000000 14 O 3.948397 2.759935 1.211112 0.000000 15 O 2.456932 2.761857 1.211439 2.189115 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883577 0.147541 0.547106 2 6 0 -0.730137 1.571047 0.212406 3 6 0 0.498649 2.078695 -0.095707 4 6 0 1.609384 1.206533 -0.181877 5 6 0 1.570150 -0.242834 0.027101 6 6 0 0.287859 -0.730393 0.345403 7 1 0 0.133434 -1.795954 0.481819 8 17 0 2.517565 -0.915441 -0.096056 9 1 0 3.025993 1.836283 -0.580854 10 1 0 0.633033 3.134388 -0.306892 11 1 0 -1.614024 2.200525 0.246466 12 1 0 -1.153159 0.093675 1.622136 13 7 0 -2.212601 -0.470394 -0.088550 14 8 0 -2.212652 -1.675144 -0.212530 15 8 0 -3.093553 0.325494 -0.329527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3107197 0.8047704 0.6147317 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 596.7076134467 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.97D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999876 0.001377 0.000489 -0.015693 Ang= 1.81 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.102381428 A.U. after 16 cycles NFock= 16 Conv=0.73D-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 0.010392115 0.004373083 0.000247751 2 6 -0.011203589 -0.001933397 -0.002566143 3 6 0.020604708 0.000422859 0.000134070 4 6 0.032399979 -0.002396414 0.066892894 5 6 -1.153599555 -0.125330350 0.581316736 6 6 -0.038610112 -0.005057060 0.015789676 7 1 0.002417828 0.000449108 -0.000726978 8 17 1.220032127 0.131240690 -0.607465591 9 1 -0.078965562 -0.001144870 -0.053479093 10 1 -0.000491946 -0.000311508 0.000041585 11 1 0.000051366 0.000386242 -0.000176678 12 1 -0.000666530 -0.000709983 0.001089618 13 7 -0.001992988 -0.000082525 -0.000538041 14 8 -0.000329761 0.000153615 0.000131193 15 8 -0.000038081 -0.000059492 -0.000690998 ------------------------------------------------------------------- Cartesian Forces: Max 1.220032127 RMS 0.281907799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.369202758 RMS 0.160800349 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.09D-01 DEPred=-2.28D-01 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0068D-01 Trust test= 1.36D+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)= 0.07428291 RMS(Int)= 0.02192395 Iteration 2 RMS(Cart)= 0.02298807 RMS(Int)= 0.00164050 Iteration 3 RMS(Cart)= 0.00007354 RMS(Int)= 0.00163980 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77856 -0.00453 -0.02615 0.00000 -0.02917 2.74939 R2 2.79252 -0.00320 0.00177 0.00000 0.00135 2.79387 R3 2.09689 0.00055 0.00251 0.00000 0.00251 2.09940 R4 3.01896 0.00210 0.00664 0.00000 0.00664 3.02559 R5 2.57901 0.00326 0.00941 0.00000 0.00690 2.58591 R6 2.05160 -0.00014 -0.00020 0.00000 -0.00020 2.05140 R7 2.67369 -0.01222 -0.04042 0.00000 -0.03987 2.63382 R8 2.05028 0.00005 0.00092 0.00000 0.00092 2.05121 R9 2.76822 0.01854 0.14863 0.00000 0.15140 2.91962 R10 3.02507 -0.09533 -0.34257 0.00000 -0.34257 2.68250 R11 2.66130 0.02546 0.17397 0.00000 0.17626 2.83755 R12 2.20796 1.36920 0.31627 0.00000 0.31627 2.52423 R13 2.05092 0.00073 -0.00156 0.00000 -0.00156 2.04936 R14 2.28867 -0.00013 -0.00046 0.00000 -0.00046 2.28821 R15 2.28929 -0.00039 0.00078 0.00000 0.00078 2.29006 A1 2.05035 0.00400 0.02129 0.00000 0.01831 2.06866 A2 1.86804 -0.00163 -0.00896 0.00000 -0.00843 1.85961 A3 1.95058 -0.00157 -0.01168 0.00000 -0.01041 1.94016 A4 1.87129 -0.00076 -0.00247 0.00000 -0.00187 1.86941 A5 1.95558 -0.00087 -0.00167 0.00000 -0.00027 1.95531 A6 1.73615 0.00013 -0.00025 0.00000 -0.00084 1.73531 A7 2.10072 -0.00574 -0.01790 0.00000 -0.02400 2.07673 A8 2.05922 0.00273 0.00814 0.00000 0.01118 2.07040 A9 2.12286 0.00301 0.00978 0.00000 0.01284 2.13570 A10 2.08437 0.00072 0.00829 0.00000 0.00576 2.09013 A11 2.11461 -0.00088 -0.00858 0.00000 -0.00731 2.10730 A12 2.08370 0.00015 0.00027 0.00000 0.00153 2.08523 A13 2.18976 0.02007 0.10653 0.00000 0.10963 2.29939 A14 2.05714 -0.00547 -0.03199 0.00000 -0.03354 2.02360 A15 2.03587 -0.01460 -0.07454 0.00000 -0.07609 1.95978 A16 1.98141 -0.03207 -0.19764 0.00000 -0.19118 1.79022 A17 2.13272 0.01567 0.09831 0.00000 0.09507 2.22779 A18 2.16861 0.01642 0.09944 0.00000 0.09622 2.26483 A19 2.14953 0.01306 0.07971 0.00000 0.08177 2.23130 A20 2.04132 -0.00400 -0.02767 0.00000 -0.02871 2.01261 A21 2.09194 -0.00906 -0.05205 0.00000 -0.05307 2.03887 A22 2.01035 0.00020 -0.00292 0.00000 -0.00292 2.00743 A23 2.01528 0.00043 0.00694 0.00000 0.00694 2.02222 A24 2.25639 -0.00064 -0.00406 0.00000 -0.00406 2.25233 D1 -0.15120 0.00042 0.00155 0.00000 0.00211 -0.14908 D2 3.01965 0.00019 0.00069 0.00000 0.00126 3.02091 D3 1.95272 0.00079 0.00544 0.00000 0.00513 1.95784 D4 -1.15962 0.00057 0.00457 0.00000 0.00427 -1.15535 D5 -2.44698 -0.00060 -0.00488 0.00000 -0.00474 -2.45171 D6 0.72387 -0.00083 -0.00575 0.00000 -0.00559 0.71828 D7 0.15345 0.00043 0.00295 0.00000 0.00247 0.15593 D8 -3.01866 0.00011 0.00130 0.00000 0.00072 -3.01794 D9 -1.94876 0.00050 0.00246 0.00000 0.00278 -1.94598 D10 1.16231 0.00018 0.00081 0.00000 0.00103 1.16334 D11 2.44695 0.00115 0.00483 0.00000 0.00488 2.45183 D12 -0.72516 0.00083 0.00318 0.00000 0.00313 -0.72203 D13 2.76642 0.00190 0.01058 0.00000 0.00968 2.77610 D14 -0.42229 0.00170 0.00985 0.00000 0.00895 -0.41334 D15 0.42355 -0.00153 -0.00733 0.00000 -0.00645 0.41711 D16 -2.76516 -0.00173 -0.00806 0.00000 -0.00717 -2.77233 D17 -1.54932 -0.00042 -0.00381 0.00000 -0.00380 -1.55312 D18 1.54515 -0.00062 -0.00454 0.00000 -0.00452 1.54063 D19 0.07648 0.00016 0.00076 0.00000 0.00102 0.07750 D20 -3.09964 -0.00007 0.00005 0.00000 0.00018 -3.09946 D21 -3.09545 0.00038 0.00161 0.00000 0.00184 -3.09361 D22 0.01161 0.00015 0.00089 0.00000 0.00101 0.01262 D23 0.00649 -0.00032 -0.00046 0.00000 -0.00037 0.00612 D24 3.11593 -0.00060 -0.00214 0.00000 -0.00218 3.11376 D25 -3.10120 -0.00008 0.00043 0.00000 0.00063 -3.10056 D26 0.00825 -0.00036 -0.00125 0.00000 -0.00117 0.00708 D27 -0.00823 -0.00036 -0.00302 0.00000 -0.00317 -0.01139 D28 3.10244 0.00047 0.00207 0.00000 0.00178 3.10422 D29 -3.11802 -0.00023 -0.00204 0.00000 -0.00197 -3.11999 D30 -0.00735 0.00060 0.00305 0.00000 0.00298 -0.00438 D31 -0.07453 0.00049 0.00315 0.00000 0.00275 -0.07178 D32 3.09843 0.00071 0.00434 0.00000 0.00407 3.10250 D33 3.09872 -0.00033 -0.00187 0.00000 -0.00215 3.09658 D34 -0.01150 -0.00010 -0.00067 0.00000 -0.00083 -0.01233 Item Value Threshold Converged? Maximum Force 1.369203 0.000450 NO RMS Force 0.160800 0.000300 NO Maximum Displacement 0.542396 0.001800 NO RMS Displacement 0.092047 0.001200 NO Predicted change in Energy=-2.126863D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007671 -0.001864 0.040469 2 6 0 -0.035641 -0.000335 1.495113 3 6 0 1.148368 0.000122 2.181160 4 6 0 2.351703 0.092809 1.484052 5 6 0 2.659653 0.211629 -0.025274 6 6 0 1.290275 0.190077 -0.640941 7 1 0 1.236494 0.300042 -1.718485 8 17 0 3.855931 0.335433 -0.606535 9 1 0 3.528430 0.121515 2.277473 10 1 0 1.161090 -0.038046 3.265866 11 1 0 -0.997956 -0.026660 1.996797 12 1 0 -0.403697 -0.988280 -0.282586 13 7 0 -1.147791 0.948029 -0.560586 14 8 0 -0.959178 1.317747 -1.698101 15 8 0 -2.098925 1.154380 0.161455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454914 0.000000 3 C 2.432897 1.368407 0.000000 4 C 2.767588 2.389186 1.393760 0.000000 5 C 2.676662 3.101792 2.682735 1.544996 0.000000 6 C 1.478453 2.521316 2.832043 2.377327 1.501568 7 H 2.175549 3.469260 3.912153 3.397481 2.213631 8 Cl 3.931896 4.435538 3.900586 2.586913 1.335767 9 H 4.186098 3.650963 2.385101 1.419516 2.462830 10 H 3.430816 2.137557 1.085452 2.146985 3.624862 11 H 2.192829 1.085555 2.154394 3.390781 4.186127 12 H 1.110953 2.066813 3.075043 3.447027 3.300016 13 N 1.601074 2.522335 3.699736 4.142271 3.914777 14 O 2.381042 3.575874 4.607227 4.752736 4.137364 15 O 2.392672 2.714618 3.994550 4.762802 4.854659 6 7 8 9 10 6 C 0.000000 7 H 1.084475 0.000000 8 Cl 2.570001 2.845897 0.000000 9 H 3.678474 4.610045 2.910415 0.000000 10 H 3.915592 4.996372 4.732562 2.570346 0.000000 11 H 3.498662 4.347737 5.519843 4.537500 2.504425 12 H 2.094393 2.532154 4.472313 4.821531 3.992870 13 N 2.554430 2.728632 5.041291 5.532156 4.576572 14 O 2.729334 2.420147 5.034056 6.113491 5.565489 15 O 3.613917 3.922892 6.059768 6.100120 4.656923 11 12 13 14 15 11 H 0.000000 12 H 2.544297 0.000000 13 N 2.740927 2.092905 0.000000 14 O 3.932073 2.762245 1.210870 0.000000 15 O 2.444477 2.768025 1.211850 2.187158 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952939 0.140248 0.544748 2 6 0 -0.913917 1.553988 0.203289 3 6 0 0.289234 2.129130 -0.103593 4 6 0 1.435297 1.339209 -0.175228 5 6 0 1.654388 -0.176483 0.028951 6 6 0 0.273919 -0.664308 0.362177 7 1 0 0.156123 -1.731176 0.517104 8 17 0 2.794548 -0.860511 -0.099169 9 1 0 2.632323 2.012691 -0.533803 10 1 0 0.356926 3.189724 -0.324417 11 1 0 -1.839523 2.120634 0.227669 12 1 0 -1.225020 0.081897 1.620287 13 7 0 -2.238498 -0.572432 -0.089968 14 8 0 -2.154650 -1.775293 -0.200876 15 8 0 -3.174670 0.154199 -0.343281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350127 0.7392840 0.5711271 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.1092926385 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 8.52D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999555 0.003336 0.001005 -0.029628 Ang= 3.42 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.409076215 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0052 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 0.010840878 0.002458637 -0.001147275 2 6 -0.003604409 -0.001327294 0.008192816 3 6 -0.004891697 -0.000500915 -0.002263668 4 6 0.113490747 0.006509790 0.012721618 5 6 -0.557500451 -0.056661641 0.262378031 6 6 0.053448700 0.001587672 0.002812910 7 1 -0.000886646 0.000813668 -0.002847980 8 17 0.462035399 0.047689108 -0.223773472 9 1 -0.075300854 -0.001106331 -0.050415146 10 1 0.001218921 -0.000404518 -0.000465949 11 1 0.000280790 0.000257250 -0.000017841 12 1 0.001034535 -0.000028330 -0.000544580 13 7 -0.002155830 0.002183182 -0.004771557 14 8 -0.000513826 0.000323330 0.000030301 15 8 0.002503742 -0.001793606 0.000111793 ------------------------------------------------------------------- Cartesian Forces: Max 0.557500451 RMS 0.122305701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.515582266 RMS 0.062153909 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.049 exceeds DXMaxT= 0.505 scaled by 0.962 Quartic linear search produced a step of 1.68279. Iteration 1 RMS(Cart)= 0.09209293 RMS(Int)= 0.06100947 Iteration 2 RMS(Cart)= 0.04572159 RMS(Int)= 0.02631921 Iteration 3 RMS(Cart)= 0.02544870 RMS(Int)= 0.00477695 Iteration 4 RMS(Cart)= 0.00001635 RMS(Int)= 0.00477693 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74939 0.00888 -0.04909 0.00000 -0.05754 2.69185 R2 2.79387 -0.00774 0.00227 0.00000 0.00090 2.79477 R3 2.09940 -0.00019 0.00423 0.00000 0.00423 2.10362 R4 3.02559 0.00228 0.01117 0.00000 0.01117 3.03676 R5 2.58591 0.00166 0.01161 0.00000 0.00498 2.59089 R6 2.05140 -0.00026 -0.00033 0.00000 -0.00033 2.05107 R7 2.63382 0.00281 -0.06709 0.00000 -0.06505 2.56877 R8 2.05121 -0.00044 0.00155 0.00000 0.00155 2.05276 R9 2.91962 -0.04711 0.25477 0.00000 0.26173 3.18135 R10 2.68250 -0.09062 -0.57647 0.00000 -0.57647 2.10602 R11 2.83755 -0.05805 0.29660 0.00000 0.30181 3.13937 R12 2.52423 0.51558 0.53222 0.00000 0.53222 3.05646 R13 2.04936 0.00296 -0.00262 0.00000 -0.00262 2.04674 R14 2.28821 -0.00001 -0.00077 0.00000 -0.00077 2.28744 R15 2.29006 -0.00220 0.00131 0.00000 0.00131 2.29137 A1 2.06866 -0.00028 0.03081 0.00000 0.02189 2.09055 A2 1.85961 -0.00007 -0.01418 0.00000 -0.01254 1.84707 A3 1.94016 0.00266 -0.01752 0.00000 -0.01371 1.92646 A4 1.86941 -0.00050 -0.00315 0.00000 -0.00142 1.86800 A5 1.95531 -0.00159 -0.00046 0.00000 0.00365 1.95896 A6 1.73531 -0.00033 -0.00142 0.00000 -0.00309 1.73222 A7 2.07673 -0.00496 -0.04038 0.00000 -0.05796 2.01877 A8 2.07040 0.00260 0.01881 0.00000 0.02757 2.09797 A9 2.13570 0.00236 0.02160 0.00000 0.03041 2.16611 A10 2.09013 -0.00381 0.00969 0.00000 0.00271 2.09284 A11 2.10730 0.00313 -0.01230 0.00000 -0.00881 2.09849 A12 2.08523 0.00068 0.00257 0.00000 0.00603 2.09126 A13 2.29939 -0.01290 0.18448 0.00000 0.19263 2.49202 A14 2.02360 0.00613 -0.05644 0.00000 -0.06051 1.96309 A15 1.95978 0.00677 -0.12804 0.00000 -0.13211 1.82767 A16 1.79022 0.03330 -0.32172 0.00000 -0.30125 1.48898 A17 2.22779 -0.01747 0.15999 0.00000 0.14972 2.37751 A18 2.26483 -0.01583 0.16192 0.00000 0.15170 2.41653 A19 2.23130 -0.01134 0.13760 0.00000 0.14251 2.37380 A20 2.01261 0.00496 -0.04831 0.00000 -0.05078 1.96182 A21 2.03887 0.00638 -0.08931 0.00000 -0.09174 1.94712 A22 2.00743 0.00256 -0.00491 0.00000 -0.00491 2.00252 A23 2.02222 -0.00374 0.01168 0.00000 0.01168 2.03390 A24 2.25233 0.00117 -0.00683 0.00000 -0.00683 2.24551 D1 -0.14908 0.00032 0.00356 0.00000 0.00532 -0.14376 D2 3.02091 0.00014 0.00212 0.00000 0.00387 3.02479 D3 1.95784 -0.00057 0.00862 0.00000 0.00780 1.96565 D4 -1.15535 -0.00076 0.00719 0.00000 0.00636 -1.14899 D5 -2.45171 0.00016 -0.00797 0.00000 -0.00756 -2.45927 D6 0.71828 -0.00003 -0.00940 0.00000 -0.00900 0.70928 D7 0.15593 -0.00070 0.00416 0.00000 0.00274 0.15867 D8 -3.01794 -0.00060 0.00122 0.00000 -0.00053 -3.01847 D9 -1.94598 -0.00002 0.00468 0.00000 0.00569 -1.94029 D10 1.16334 0.00009 0.00174 0.00000 0.00241 1.16575 D11 2.45183 0.00136 0.00821 0.00000 0.00839 2.46022 D12 -0.72203 0.00146 0.00526 0.00000 0.00511 -0.71692 D13 2.77610 0.00000 0.01628 0.00000 0.01360 2.78970 D14 -0.41334 -0.00018 0.01506 0.00000 0.01238 -0.40096 D15 0.41711 -0.00064 -0.01085 0.00000 -0.00823 0.40887 D16 -2.77233 -0.00082 -0.01207 0.00000 -0.00945 -2.78179 D17 -1.55312 0.00065 -0.00639 0.00000 -0.00632 -1.55945 D18 1.54063 0.00047 -0.00761 0.00000 -0.00755 1.53308 D19 0.07750 -0.00033 0.00171 0.00000 0.00249 0.08000 D20 -3.09946 -0.00029 0.00030 0.00000 0.00060 -3.09886 D21 -3.09361 -0.00014 0.00310 0.00000 0.00387 -3.08974 D22 0.01262 -0.00011 0.00169 0.00000 0.00198 0.01460 D23 0.00612 -0.00050 -0.00062 0.00000 -0.00062 0.00549 D24 3.11376 -0.00052 -0.00366 0.00000 -0.00397 3.10978 D25 -3.10056 -0.00058 0.00107 0.00000 0.00157 -3.09899 D26 0.00708 -0.00060 -0.00197 0.00000 -0.00178 0.00530 D27 -0.01139 0.00047 -0.00533 0.00000 -0.00585 -0.01724 D28 3.10422 0.00038 0.00299 0.00000 0.00205 3.10627 D29 -3.11999 0.00048 -0.00331 0.00000 -0.00321 -3.12320 D30 -0.00438 0.00039 0.00501 0.00000 0.00469 0.00032 D31 -0.07178 0.00004 0.00463 0.00000 0.00338 -0.06839 D32 3.10250 -0.00003 0.00685 0.00000 0.00603 3.10854 D33 3.09658 0.00014 -0.00361 0.00000 -0.00452 3.09206 D34 -0.01233 0.00006 -0.00139 0.00000 -0.00187 -0.01419 Item Value Threshold Converged? Maximum Force 0.515582 0.000450 NO RMS Force 0.062154 0.000300 NO Maximum Displacement 0.911688 0.001800 NO RMS Displacement 0.157515 0.001200 NO Predicted change in Energy=-1.843489D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019317 -0.003498 0.099848 2 6 0 -0.089221 -0.001643 1.522598 3 6 0 1.115904 -0.000841 2.176373 4 6 0 2.271774 0.092346 1.467098 5 6 0 2.877071 0.229297 -0.097838 6 6 0 1.285585 0.179478 -0.571702 7 1 0 1.186660 0.280409 -1.645528 8 17 0 4.338375 0.370653 -0.776522 9 1 0 3.173077 0.114308 2.122225 10 1 0 1.149576 -0.039525 3.261436 11 1 0 -1.052566 -0.026239 2.022004 12 1 0 -0.415931 -0.992471 -0.222367 13 7 0 -1.159551 0.945686 -0.517655 14 8 0 -0.954229 1.311095 -1.653233 15 8 0 -2.126122 1.157541 0.183139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424467 0.000000 3 C 2.366578 1.371039 0.000000 4 C 2.669767 2.363517 1.359335 0.000000 5 C 2.912445 3.387924 2.885604 1.683497 0.000000 6 C 1.478929 2.511770 2.759207 2.266465 1.661281 7 H 2.140402 3.427017 3.832889 3.301709 2.292476 8 Cl 4.460661 5.002815 4.386561 3.063025 1.617406 9 H 3.780908 3.318974 2.061105 1.114460 2.242660 10 H 3.370941 2.135325 1.086274 2.120464 3.786981 11 H 2.182384 1.085378 2.174106 3.372421 4.472256 12 H 1.113190 2.033072 3.013935 3.354829 3.514553 13 N 1.606984 2.491119 3.651219 4.054803 4.121138 14 O 2.382333 3.543645 4.546703 4.650689 4.274155 15 O 2.406986 2.699412 3.978136 4.703688 5.096325 6 7 8 9 10 6 C 0.000000 7 H 1.083086 0.000000 8 Cl 3.065620 3.270570 0.000000 9 H 3.290002 4.262559 3.134704 0.000000 10 H 3.841798 4.917523 5.161569 2.327235 0.000000 11 H 3.498082 4.308010 6.086996 4.229168 2.527014 12 H 2.095390 2.492771 4.976808 4.427533 3.936471 13 N 2.562946 2.686894 5.533974 5.141190 4.536986 14 O 2.732588 2.376085 5.446532 5.720231 5.513995 15 O 3.628518 3.884316 6.582543 5.738459 4.651783 11 12 13 14 15 11 H 0.000000 12 H 2.525096 0.000000 13 N 2.721388 2.096812 0.000000 14 O 3.912224 2.764698 1.210461 0.000000 15 O 2.436243 2.777003 1.212541 2.183844 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074313 0.139382 0.535652 2 6 0 -1.203223 1.513159 0.181780 3 6 0 -0.033395 2.160447 -0.121977 4 6 0 1.134401 1.465977 -0.163907 5 6 0 1.786228 -0.073860 0.031501 6 6 0 0.230346 -0.539696 0.380907 7 1 0 0.166007 -1.604735 0.566996 8 17 0 3.251006 -0.747150 -0.099303 9 1 0 2.000097 2.105222 -0.453661 10 1 0 -0.041007 3.219557 -0.363262 11 1 0 -2.178366 1.989699 0.188957 12 1 0 -1.349030 0.076149 1.612557 13 7 0 -2.282869 -0.715354 -0.089820 14 8 0 -2.070708 -1.903892 -0.176906 15 8 0 -3.294913 -0.104773 -0.360398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1824297 0.6370180 0.5053095 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 554.8534692909 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 1.30D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999108 0.007054 0.001679 -0.041602 Ang= 4.84 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.455531724 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007081085 -0.000998447 -0.009073694 2 6 0.002100584 -0.000620846 0.027633274 3 6 -0.048525789 -0.002613774 0.002724655 4 6 0.167237507 0.012778770 -0.041691226 5 6 -0.247437521 -0.024495991 0.095552759 6 6 0.113878545 0.009077627 -0.048691223 7 1 -0.005545943 0.001639095 -0.004725886 8 17 0.012814079 0.001926712 -0.005456112 9 1 -0.012459418 0.000730229 -0.001857781 10 1 0.004296627 -0.000663788 -0.000551156 11 1 0.000797678 0.000057043 0.000169040 12 1 0.003490887 0.000707828 -0.003292628 13 7 -0.003593424 0.006613777 -0.012741348 14 8 -0.000652229 0.000469200 0.000194764 15 8 0.006517333 -0.004607435 0.001806561 ------------------------------------------------------------------- Cartesian Forces: Max 0.247437521 RMS 0.051695845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113620941 RMS 0.025983564 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00244 0.01186 0.01597 0.01702 Eigenvalues --- 0.01751 0.01861 0.01903 0.02204 0.02272 Eigenvalues --- 0.03780 0.06462 0.07271 0.08631 0.15985 Eigenvalues --- 0.15992 0.15995 0.16018 0.19314 0.20562 Eigenvalues --- 0.21983 0.24082 0.24926 0.24985 0.25000 Eigenvalues --- 0.25701 0.32710 0.33062 0.34853 0.35312 Eigenvalues --- 0.35314 0.35429 0.36740 0.40821 0.46440 Eigenvalues --- 0.51213 0.99375 0.99377 1.25724 RFO step: Lambda=-9.50194690D-02 EMin= 2.30000212D-03 Quartic linear search produced a step of -0.41574. Iteration 1 RMS(Cart)= 0.09358947 RMS(Int)= 0.01559305 Iteration 2 RMS(Cart)= 0.02011626 RMS(Int)= 0.00193612 Iteration 3 RMS(Cart)= 0.00044043 RMS(Int)= 0.00191646 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00191646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69185 0.04177 0.02392 0.06712 0.08751 2.77937 R2 2.79477 -0.00916 -0.00037 -0.02234 -0.02332 2.77145 R3 2.10362 -0.00092 -0.00176 -0.00137 -0.00312 2.10050 R4 3.03676 0.00398 -0.00464 0.00982 0.00518 3.04194 R5 2.59089 0.01073 -0.00207 0.01728 0.01236 2.60324 R6 2.05107 -0.00063 0.00014 -0.00110 -0.00096 2.05011 R7 2.56877 0.03513 0.02705 0.04247 0.07019 2.63896 R8 2.05276 -0.00039 -0.00065 -0.00085 -0.00150 2.05126 R9 3.18135 -0.09093 -0.10881 -0.13193 -0.23749 2.94386 R10 2.10602 -0.01115 0.23966 -0.15074 0.08893 2.19495 R11 3.13937 -0.11362 -0.12548 -0.13075 -0.25360 2.88577 R12 3.05646 0.01404 -0.22126 0.10412 -0.11714 2.93931 R13 2.04674 0.00534 0.00109 0.00974 0.01083 2.05757 R14 2.28744 -0.00015 0.00032 -0.00018 0.00014 2.28758 R15 2.29137 -0.00496 -0.00054 -0.00341 -0.00396 2.28741 A1 2.09055 0.00081 -0.00910 0.00673 -0.00582 2.08473 A2 1.84707 0.00092 0.00521 0.00679 0.01249 1.85957 A3 1.92646 0.00586 0.00570 0.01427 0.02162 1.94808 A4 1.86800 -0.00160 0.00059 -0.01322 -0.01217 1.85582 A5 1.95896 -0.00620 -0.00152 -0.01681 -0.01661 1.94235 A6 1.73222 0.00017 0.00128 0.00132 0.00183 1.73405 A7 2.01877 0.01272 0.02410 0.04075 0.05781 2.07658 A8 2.09797 -0.00578 -0.01146 -0.01879 -0.02676 2.07121 A9 2.16611 -0.00693 -0.01264 -0.02194 -0.03105 2.13506 A10 2.09284 -0.00220 -0.00113 0.00985 0.00592 2.09876 A11 2.09849 0.00546 0.00366 0.00784 0.01291 2.11140 A12 2.09126 -0.00324 -0.00251 -0.01762 -0.01875 2.07251 A13 2.49202 -0.06462 -0.08008 -0.14026 -0.21663 2.27539 A14 1.96309 0.02627 0.02516 0.05314 0.07644 2.03953 A15 1.82767 0.03833 0.05492 0.08708 0.14014 1.96782 A16 1.48898 0.09832 0.12524 0.19591 0.32855 1.81752 A17 2.37751 -0.04979 -0.06224 -0.10007 -0.16607 2.21144 A18 2.41653 -0.04856 -0.06307 -0.09601 -0.16278 2.25375 A19 2.37380 -0.04507 -0.05925 -0.11280 -0.16984 2.20396 A20 1.96182 0.01745 0.02111 0.04203 0.06202 2.02384 A21 1.94712 0.02763 0.03814 0.07085 0.10791 2.05503 A22 2.00252 0.00619 0.00204 0.01381 0.01585 2.01838 A23 2.03390 -0.01057 -0.00486 -0.02287 -0.02773 2.00617 A24 2.24551 0.00436 0.00284 0.00901 0.01185 2.25736 D1 -0.14376 -0.00123 -0.00221 -0.00080 -0.00207 -0.14583 D2 3.02479 -0.00129 -0.00161 -0.00127 -0.00178 3.02301 D3 1.96565 -0.00205 -0.00324 -0.00823 -0.01182 1.95383 D4 -1.14899 -0.00211 -0.00264 -0.00870 -0.01153 -1.16052 D5 -2.45927 0.00096 0.00314 0.00226 0.00550 -2.45377 D6 0.70928 0.00090 0.00374 0.00179 0.00580 0.71508 D7 0.15867 -0.00139 -0.00114 -0.00441 -0.00629 0.15238 D8 -3.01847 -0.00033 0.00022 0.00085 -0.00001 -3.01848 D9 -1.94029 -0.00184 -0.00237 -0.00704 -0.00887 -1.94917 D10 1.16575 -0.00078 -0.00100 -0.00178 -0.00259 1.16316 D11 2.46022 0.00162 -0.00349 0.00603 0.00256 2.46278 D12 -0.71692 0.00268 -0.00213 0.01128 0.00884 -0.70807 D13 2.78970 -0.00069 -0.00566 -0.00165 -0.00826 2.78144 D14 -0.40096 -0.00076 -0.00515 -0.00230 -0.00840 -0.40936 D15 0.40887 -0.00163 0.00342 -0.00917 -0.00482 0.40406 D16 -2.78179 -0.00169 0.00393 -0.00982 -0.00496 -2.78674 D17 -1.55945 0.00227 0.00263 0.01101 0.01367 -1.54578 D18 1.53308 0.00220 0.00314 0.01036 0.01353 1.54661 D19 0.08000 -0.00163 -0.00104 -0.00431 -0.00444 0.07556 D20 -3.09886 -0.00074 -0.00025 -0.00249 -0.00222 -3.10108 D21 -3.08974 -0.00153 -0.00161 -0.00371 -0.00459 -3.09433 D22 0.01460 -0.00064 -0.00082 -0.00189 -0.00238 0.01222 D23 0.00549 -0.00052 0.00026 -0.00605 -0.00551 -0.00002 D24 3.10978 -0.00017 0.00165 -0.00450 -0.00307 3.10671 D25 -3.09899 -0.00160 -0.00065 -0.00840 -0.00834 -3.10734 D26 0.00530 -0.00125 0.00074 -0.00685 -0.00591 -0.00061 D27 -0.01724 0.00213 0.00243 0.01133 0.01329 -0.00395 D28 3.10627 0.00069 -0.00085 0.00242 0.00068 3.10696 D29 -3.12320 0.00176 0.00133 0.00988 0.01138 -3.11181 D30 0.00032 0.00032 -0.00195 0.00097 -0.00123 -0.00091 D31 -0.06839 -0.00021 -0.00141 -0.00254 -0.00507 -0.07346 D32 3.10854 -0.00114 -0.00251 -0.00739 -0.01067 3.09786 D33 3.09206 0.00124 0.00188 0.00668 0.00779 3.09985 D34 -0.01419 0.00031 0.00078 0.00183 0.00218 -0.01201 Item Value Threshold Converged? Maximum Force 0.113621 0.000450 NO RMS Force 0.025984 0.000300 NO Maximum Displacement 0.541346 0.001800 NO RMS Displacement 0.105848 0.001200 NO Predicted change in Energy=-6.949474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005158 0.001200 0.049909 2 6 0 -0.035377 -0.001594 1.520374 3 6 0 1.155752 -0.002125 2.212423 4 6 0 2.368274 0.091020 1.525933 5 6 0 2.657381 0.205000 -0.000580 6 6 0 1.272842 0.188927 -0.644608 7 1 0 1.215569 0.300777 -1.726150 8 17 0 4.051907 0.347658 -0.674576 9 1 0 3.334682 0.121304 2.169563 10 1 0 1.171648 -0.041856 3.297059 11 1 0 -0.997348 -0.029099 2.021170 12 1 0 -0.396146 -0.986744 -0.276605 13 7 0 -1.149591 0.951693 -0.564944 14 8 0 -0.967854 1.321464 -1.703207 15 8 0 -2.095496 1.148973 0.164116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470777 0.000000 3 C 2.454422 1.377577 0.000000 4 C 2.796407 2.405441 1.396479 0.000000 5 C 2.670805 3.099505 2.682382 1.557825 0.000000 6 C 1.466588 2.536707 2.865804 2.433270 1.527082 7 H 2.175846 3.492307 3.950656 3.456699 2.250686 8 Cl 4.135782 4.652491 4.104245 2.782575 1.555418 9 H 3.957511 3.434218 2.182845 1.161518 2.274921 10 H 3.454086 2.148288 1.085481 2.141602 3.625296 11 H 2.207086 1.084869 2.161745 3.403982 4.183219 12 H 1.111538 2.080819 3.094046 3.471705 3.289448 13 N 1.609723 2.549270 3.733382 4.181853 3.920344 14 O 2.396518 3.607141 4.646907 4.803236 4.157855 15 O 2.387454 2.721641 4.011383 4.785295 4.848510 6 7 8 9 10 6 C 0.000000 7 H 1.088818 0.000000 8 Cl 2.783756 3.025363 0.000000 9 H 3.489315 4.438405 2.941900 0.000000 10 H 3.949714 5.035073 4.921535 2.444706 0.000000 11 H 3.508229 4.364427 5.736198 4.337180 2.516465 12 H 2.074403 2.521212 4.660921 4.596802 4.015205 13 N 2.540933 2.714051 5.237601 5.317498 4.614148 14 O 2.724700 2.410324 5.215781 5.911899 5.607028 15 O 3.594638 3.905853 6.255883 5.879180 4.680559 11 12 13 14 15 11 H 0.000000 12 H 2.560918 0.000000 13 N 2.770039 2.099609 0.000000 14 O 3.961802 2.773061 1.210538 0.000000 15 O 2.458136 2.764654 1.210447 2.188201 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993937 0.131729 0.540591 2 6 0 -0.994538 1.561485 0.195651 3 6 0 0.200466 2.174766 -0.110245 4 6 0 1.377608 1.426658 -0.179704 5 6 0 1.619754 -0.096354 0.040790 6 6 0 0.235991 -0.649583 0.374133 7 1 0 0.143669 -1.723015 0.531439 8 17 0 2.971363 -0.852918 -0.100936 9 1 0 2.344887 1.996783 -0.477113 10 1 0 0.242670 3.236328 -0.332895 11 1 0 -1.935186 2.101565 0.216515 12 1 0 -1.262868 0.065711 1.617083 13 7 0 -2.261558 -0.631705 -0.093059 14 8 0 -2.150667 -1.832479 -0.199108 15 8 0 -3.210271 0.076473 -0.345267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1516435 0.7002108 0.5424263 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 565.0264774822 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 9.15D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999567 -0.005434 -0.000837 0.028920 Ang= -3.37 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.553840968 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005954768 0.001225906 0.006657905 2 6 0.006366488 -0.000077890 0.003138899 3 6 -0.014196036 -0.000689555 -0.010117706 4 6 0.084326974 0.007735423 -0.032862781 5 6 -0.217893006 -0.019970584 0.090317938 6 6 0.085831533 0.003470751 0.005324580 7 1 -0.000388329 0.000523637 0.000894657 8 17 0.084339413 0.008728805 -0.041143603 9 1 -0.033166900 -0.000540171 -0.020338208 10 1 0.000303615 -0.000352835 -0.000292865 11 1 -0.000284448 0.000104010 -0.000381035 12 1 0.000193432 0.000144697 -0.000058932 13 7 -0.002963008 0.001237850 -0.003120728 14 8 0.000444130 -0.000896142 0.001906465 15 8 0.001131374 -0.000643900 0.000075413 ------------------------------------------------------------------- Cartesian Forces: Max 0.217893006 RMS 0.042830978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094244305 RMS 0.018818681 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.83D-02 DEPred=-6.95D-02 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 8.4853D-01 1.9995D+00 Trust test= 1.41D+00 RLast= 6.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.01174 0.01599 0.01709 Eigenvalues --- 0.01752 0.01911 0.01960 0.02208 0.02265 Eigenvalues --- 0.03811 0.06501 0.07216 0.08544 0.15883 Eigenvalues --- 0.15988 0.15995 0.16044 0.16992 0.19254 Eigenvalues --- 0.20560 0.21992 0.24094 0.24978 0.24999 Eigenvalues --- 0.25079 0.30935 0.32711 0.33558 0.35303 Eigenvalues --- 0.35313 0.35430 0.36448 0.41381 0.46157 Eigenvalues --- 0.51337 0.99367 0.99386 1.30991 RFO step: Lambda=-4.60482290D-02 EMin= 2.30000107D-03 Quartic linear search produced a step of 0.49427. Iteration 1 RMS(Cart)= 0.06039128 RMS(Int)= 0.02044685 Iteration 2 RMS(Cart)= 0.02743326 RMS(Int)= 0.00342609 Iteration 3 RMS(Cart)= 0.00022330 RMS(Int)= 0.00342206 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00342206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77937 -0.00204 0.04326 -0.03279 0.00399 2.78336 R2 2.77145 -0.00248 -0.01153 -0.00114 -0.01346 2.75799 R3 2.10050 -0.00018 -0.00154 0.00031 -0.00123 2.09927 R4 3.04194 0.00124 0.00256 0.00257 0.00513 3.04707 R5 2.60324 -0.00778 0.00611 -0.01858 -0.01797 2.58527 R6 2.05011 0.00007 -0.00048 0.00071 0.00023 2.05034 R7 2.63896 0.00394 0.03469 -0.01114 0.02454 2.66350 R8 2.05126 -0.00028 -0.00074 -0.00050 -0.00124 2.05002 R9 2.94386 -0.06620 -0.11738 -0.13564 -0.24667 2.69719 R10 2.19495 -0.03888 0.04395 -0.37414 -0.33019 1.86476 R11 2.88577 -0.08578 -0.12535 -0.14404 -0.26380 2.62196 R12 2.93931 0.09424 -0.05790 0.05487 -0.00303 2.93629 R13 2.05757 -0.00081 0.00535 -0.00735 -0.00200 2.05557 R14 2.28758 -0.00200 0.00007 -0.00285 -0.00278 2.28481 R15 2.28741 -0.00094 -0.00196 -0.00003 -0.00198 2.28543 A1 2.08473 -0.00306 -0.00288 -0.00477 -0.01369 2.07104 A2 1.85957 0.00055 0.00617 -0.00779 -0.00061 1.85896 A3 1.94808 0.00183 0.01069 -0.00281 0.01061 1.95869 A4 1.85582 0.00046 -0.00602 0.00750 0.00247 1.85829 A5 1.94235 0.00145 -0.00821 0.01311 0.00779 1.95014 A6 1.73405 -0.00102 0.00091 -0.00633 -0.00651 1.72755 A7 2.07658 -0.00453 0.02858 -0.01453 0.00121 2.07779 A8 2.07121 0.00179 -0.01323 0.00288 -0.00396 2.06725 A9 2.13506 0.00274 -0.01535 0.01158 0.00267 2.13773 A10 2.09876 -0.00291 0.00293 0.00232 -0.00010 2.09865 A11 2.11140 0.00174 0.00638 -0.00678 0.00229 2.11369 A12 2.07251 0.00116 -0.00927 0.00445 -0.00217 2.07034 A13 2.27539 -0.01897 -0.10707 -0.02517 -0.12525 2.15014 A14 2.03953 0.00793 0.03778 0.01356 0.04785 2.08738 A15 1.96782 0.01104 0.06927 0.01165 0.07741 2.04523 A16 1.81752 0.04277 0.16239 0.06189 0.23662 2.05414 A17 2.21144 -0.02087 -0.08208 -0.02749 -0.11577 2.09567 A18 2.25375 -0.02190 -0.08046 -0.03429 -0.12090 2.13286 A19 2.20396 -0.01330 -0.08395 -0.01989 -0.09890 2.10506 A20 2.02384 0.00626 0.03066 0.01665 0.04482 2.06867 A21 2.05503 0.00705 0.05334 0.00318 0.05407 2.10909 A22 2.01838 -0.00051 0.00784 -0.00948 -0.00165 2.01673 A23 2.00617 -0.00077 -0.01371 0.00816 -0.00554 2.00063 A24 2.25736 0.00129 0.00586 0.00149 0.00735 2.26470 D1 -0.14583 0.00045 -0.00102 -0.00057 -0.00034 -0.14617 D2 3.02301 0.00051 -0.00088 0.00227 0.00283 3.02584 D3 1.95383 -0.00054 -0.00584 -0.00025 -0.00668 1.94715 D4 -1.16052 -0.00049 -0.00570 0.00258 -0.00351 -1.16402 D5 -2.45377 -0.00065 0.00272 -0.01279 -0.00992 -2.46369 D6 0.71508 -0.00060 0.00287 -0.00996 -0.00675 0.70833 D7 0.15238 -0.00068 -0.00311 -0.00033 -0.00452 0.14786 D8 -3.01848 -0.00053 -0.00000 -0.00252 -0.00389 -3.02237 D9 -1.94917 0.00026 -0.00439 0.00704 0.00337 -1.94580 D10 1.16316 0.00041 -0.00128 0.00485 0.00399 1.16715 D11 2.46278 0.00059 0.00127 0.00502 0.00631 2.46910 D12 -0.70807 0.00074 0.00437 0.00283 0.00694 -0.70114 D13 2.78144 -0.00073 -0.00408 0.00307 -0.00266 2.77878 D14 -0.40936 -0.00066 -0.00415 0.00644 0.00064 -0.40872 D15 0.40406 0.00051 -0.00238 -0.00009 -0.00085 0.40321 D16 -2.78674 0.00058 -0.00245 0.00328 0.00245 -2.78429 D17 -1.54578 0.00000 0.00675 -0.00980 -0.00302 -1.54880 D18 1.54661 0.00008 0.00669 -0.00643 0.00028 1.54688 D19 0.07556 -0.00020 -0.00219 0.00226 0.00105 0.07661 D20 -3.10108 -0.00007 -0.00110 0.00191 0.00147 -3.09961 D21 -3.09433 -0.00028 -0.00227 -0.00084 -0.00236 -3.09669 D22 0.01222 -0.00015 -0.00118 -0.00119 -0.00195 0.01027 D23 -0.00002 -0.00034 -0.00272 -0.00251 -0.00470 -0.00471 D24 3.10671 -0.00022 -0.00152 -0.00085 -0.00242 3.10429 D25 -3.10734 -0.00048 -0.00412 -0.00194 -0.00519 -3.11253 D26 -0.00061 -0.00037 -0.00292 -0.00029 -0.00291 -0.00353 D27 -0.00395 0.00070 0.00657 0.00177 0.00790 0.00395 D28 3.10696 0.00032 0.00034 0.00519 0.00466 3.11161 D29 -3.11181 0.00060 0.00563 0.00010 0.00603 -3.10579 D30 -0.00091 0.00023 -0.00061 0.00352 0.00278 0.00188 D31 -0.07346 -0.00023 -0.00250 -0.00001 -0.00366 -0.07712 D32 3.09786 -0.00036 -0.00528 0.00202 -0.00408 3.09378 D33 3.09985 0.00009 0.00385 -0.00378 -0.00067 3.09918 D34 -0.01201 -0.00004 0.00108 -0.00174 -0.00109 -0.01311 Item Value Threshold Converged? Maximum Force 0.094244 0.000450 NO RMS Force 0.018819 0.000300 NO Maximum Displacement 0.333530 0.001800 NO RMS Displacement 0.077688 0.001200 NO Predicted change in Energy=-4.551217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024270 0.009005 0.050632 2 6 0 -0.000294 0.002849 1.523306 3 6 0 1.184438 -0.000877 2.207415 4 6 0 2.406393 0.094348 1.511460 5 6 0 2.490497 0.192341 0.090020 6 6 0 1.302880 0.197448 -0.627370 7 1 0 1.305117 0.314536 -1.708808 8 17 0 3.875410 0.334124 -0.600093 9 1 0 3.253842 0.122696 2.016214 10 1 0 1.205667 -0.044419 3.291156 11 1 0 -0.962368 -0.027573 2.023999 12 1 0 -0.362578 -0.979894 -0.275701 13 7 0 -1.127325 0.948599 -0.574632 14 8 0 -0.940794 1.315605 -1.711452 15 8 0 -2.074071 1.137811 0.153731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472891 0.000000 3 C 2.449041 1.368068 0.000000 4 C 2.795677 2.408454 1.409466 0.000000 5 C 2.473345 2.879974 2.495292 1.427294 0.000000 6 C 1.459466 2.522209 2.844182 2.408935 1.387483 7 H 2.197623 3.499686 3.930757 3.410487 2.157739 8 Cl 3.919238 4.431664 3.903289 2.583440 1.553816 9 H 3.782404 3.293437 2.081889 0.986788 2.073107 10 H 3.449573 2.140531 1.084823 2.151352 3.457472 11 H 2.206574 1.084991 2.154792 3.409708 3.963699 12 H 1.110884 2.081696 3.085060 3.466286 3.106110 13 N 1.612440 2.562417 3.739724 4.191501 3.755306 14 O 2.396559 3.615457 4.648361 4.804404 4.034945 15 O 2.384926 2.732110 4.016480 4.796540 4.661894 6 7 8 9 10 6 C 0.000000 7 H 1.087760 0.000000 8 Cl 2.576303 2.799293 0.000000 9 H 3.286394 4.208340 2.697427 0.000000 10 H 3.927187 5.013819 4.734199 2.418352 0.000000 11 H 3.494530 4.380910 5.515503 4.218894 2.511244 12 H 2.069675 2.551578 4.448867 4.421207 4.007115 13 N 2.544190 2.757746 5.040395 5.156474 4.623122 14 O 2.731224 2.458915 5.039271 5.737030 5.610976 15 O 3.591407 3.945345 6.050661 5.734629 4.690180 11 12 13 14 15 11 H 0.000000 12 H 2.560329 0.000000 13 N 2.780828 2.096015 0.000000 14 O 3.969658 2.768579 1.209069 0.000000 15 O 2.468179 2.756500 1.209398 2.189711 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931079 0.142260 0.530147 2 6 0 -0.874193 1.574380 0.190727 3 6 0 0.335185 2.137797 -0.111886 4 6 0 1.492403 1.336765 -0.187976 5 6 0 1.484478 -0.071604 0.043543 6 6 0 0.270240 -0.667375 0.353048 7 1 0 0.197260 -1.743266 0.495712 8 17 0 2.796715 -0.891453 -0.098669 9 1 0 2.354031 1.747678 -0.437976 10 1 0 0.421317 3.197207 -0.328850 11 1 0 -1.794041 2.149091 0.218865 12 1 0 -1.194552 0.083431 1.607730 13 7 0 -2.234010 -0.579586 -0.087327 14 8 0 -2.162357 -1.781723 -0.194930 15 8 0 -3.156682 0.164764 -0.326625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2161071 0.7488946 0.5747810 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 577.8795755000 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.15D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999875 0.000085 -0.001206 0.015753 Ang= 1.81 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.579312286 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0054 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 -0.004038575 0.001413415 0.001965868 2 6 -0.001009196 -0.000131915 -0.003633600 3 6 0.003241676 -0.000645727 0.002861201 4 6 -0.083634167 -0.002610078 -0.046823314 5 6 -0.109953805 -0.011312441 0.049837306 6 6 0.004547440 0.000100540 0.001935640 7 1 -0.000650123 0.000071367 0.001339696 8 17 0.116249225 0.011680854 -0.058107854 9 1 0.079551079 0.002774564 0.049278266 10 1 -0.000958761 -0.000175680 0.000504996 11 1 -0.000248154 0.000220109 -0.000226398 12 1 -0.001106466 -0.000433699 0.000229878 13 7 -0.002417771 -0.000683101 0.000313320 14 8 0.000842555 -0.000631050 0.000796151 15 8 -0.000414958 0.000362843 -0.000271154 ------------------------------------------------------------------- Cartesian Forces: Max 0.116249225 RMS 0.033260015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130486603 RMS 0.018852257 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.55D-02 DEPred=-4.55D-02 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.4270D+00 1.8112D+00 Trust test= 5.60D-01 RLast= 6.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00243 0.01169 0.01598 0.01713 Eigenvalues --- 0.01752 0.01965 0.01985 0.02209 0.02259 Eigenvalues --- 0.03804 0.06533 0.07144 0.10871 0.15981 Eigenvalues --- 0.15992 0.15998 0.16039 0.19068 0.20634 Eigenvalues --- 0.21986 0.24081 0.24970 0.24984 0.25003 Eigenvalues --- 0.26315 0.32709 0.32985 0.34636 0.35313 Eigenvalues --- 0.35354 0.35432 0.37863 0.41962 0.46963 Eigenvalues --- 0.51606 0.99327 0.99387 1.11205 RFO step: Lambda=-3.85044682D-02 EMin= 2.29999612D-03 Quartic linear search produced a step of -0.25341. Iteration 1 RMS(Cart)= 0.02950675 RMS(Int)= 0.01903891 Iteration 2 RMS(Cart)= 0.01805392 RMS(Int)= 0.00026128 Iteration 3 RMS(Cart)= 0.00003244 RMS(Int)= 0.00026010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78336 -0.00289 -0.00101 -0.00787 -0.00839 2.77497 R2 2.75799 0.00579 0.00341 -0.00047 0.00299 2.76098 R3 2.09927 0.00070 0.00031 0.00105 0.00136 2.10063 R4 3.04707 0.00054 -0.00130 0.00795 0.00665 3.05372 R5 2.58527 0.00213 0.00455 -0.00942 -0.00444 2.58083 R6 2.05034 0.00011 -0.00006 0.00027 0.00021 2.05055 R7 2.66350 0.00088 -0.00622 0.01359 0.00730 2.67080 R8 2.05002 0.00049 0.00031 0.00020 0.00051 2.05053 R9 2.69719 0.00506 0.06251 -0.14755 -0.08553 2.61166 R10 1.86476 0.09360 0.08367 0.27853 0.36220 2.22696 R11 2.62196 0.00045 0.06685 -0.16073 -0.09433 2.52763 R12 2.93629 0.13049 0.00077 0.10631 0.10708 3.04336 R13 2.05557 -0.00133 0.00051 -0.00415 -0.00364 2.05193 R14 2.28481 -0.00081 0.00070 -0.00295 -0.00224 2.28256 R15 2.28543 0.00022 0.00050 -0.00132 -0.00082 2.28461 A1 2.07104 -0.00107 0.00347 -0.01140 -0.00751 2.06353 A2 1.85896 0.00000 0.00015 -0.00280 -0.00276 1.85620 A3 1.95869 0.00001 -0.00269 0.00861 0.00574 1.96443 A4 1.85829 0.00049 -0.00063 0.00269 0.00200 1.86029 A5 1.95014 0.00147 -0.00197 0.01163 0.00943 1.95957 A6 1.72755 -0.00096 0.00165 -0.01012 -0.00838 1.71916 A7 2.07779 0.00057 -0.00031 -0.00529 -0.00462 2.07317 A8 2.06725 -0.00061 0.00100 -0.00133 -0.00082 2.06643 A9 2.13773 0.00004 -0.00068 0.00654 0.00538 2.14310 A10 2.09865 -0.00016 0.00003 0.00032 0.00077 2.09942 A11 2.11369 -0.00092 -0.00058 -0.00210 -0.00289 2.11079 A12 2.07034 0.00108 0.00055 0.00176 0.00210 2.07244 A13 2.15014 0.00222 0.03174 -0.07206 -0.04085 2.10928 A14 2.08738 -0.00261 -0.01213 0.02264 0.01078 2.09817 A15 2.04523 0.00040 -0.01962 0.04946 0.03011 2.07534 A16 2.05414 -0.00477 -0.05996 0.14262 0.08175 2.13589 A17 2.09567 0.00261 0.02934 -0.06887 -0.03908 2.05659 A18 2.13286 0.00216 0.03064 -0.07381 -0.04272 2.09014 A19 2.10506 0.00323 0.02506 -0.05421 -0.02954 2.07552 A20 2.06867 -0.00226 -0.01136 0.02291 0.01174 2.08041 A21 2.10909 -0.00098 -0.01370 0.03129 0.01779 2.12688 A22 2.01673 -0.00201 0.00042 -0.00634 -0.00593 2.01080 A23 2.00063 0.00166 0.00140 0.00022 0.00163 2.00225 A24 2.26470 0.00035 -0.00186 0.00633 0.00447 2.26917 D1 -0.14617 0.00029 0.00009 0.00117 0.00113 -0.14504 D2 3.02584 0.00032 -0.00072 0.00394 0.00313 3.02898 D3 1.94715 0.00023 0.00169 -0.00502 -0.00332 1.94382 D4 -1.16402 0.00026 0.00089 -0.00225 -0.00132 -1.16534 D5 -2.46369 -0.00088 0.00251 -0.01451 -0.01204 -2.47573 D6 0.70833 -0.00085 0.00171 -0.01173 -0.01003 0.69829 D7 0.14786 -0.00005 0.00114 -0.00303 -0.00188 0.14599 D8 -3.02237 -0.00010 0.00099 -0.00306 -0.00204 -3.02441 D9 -1.94580 0.00026 -0.00085 0.00598 0.00504 -1.94075 D10 1.16715 0.00021 -0.00101 0.00594 0.00488 1.17203 D11 2.46910 0.00049 -0.00160 0.01133 0.00968 2.47878 D12 -0.70114 0.00044 -0.00176 0.01129 0.00952 -0.69162 D13 2.77878 0.00003 0.00067 -0.00073 0.00010 2.77888 D14 -0.40872 0.00013 -0.00016 0.00376 0.00377 -0.40496 D15 0.40321 0.00011 0.00021 -0.00423 -0.00418 0.39903 D16 -2.78429 0.00021 -0.00062 0.00027 -0.00052 -2.78481 D17 -1.54880 -0.00045 0.00077 -0.00612 -0.00535 -1.55416 D18 1.54688 -0.00035 -0.00007 -0.00162 -0.00169 1.54519 D19 0.07661 0.00013 -0.00027 0.00253 0.00226 0.07888 D20 -3.09961 0.00008 -0.00037 0.00188 0.00155 -3.09806 D21 -3.09669 0.00009 0.00060 -0.00052 0.00004 -3.09665 D22 0.01027 0.00004 0.00049 -0.00117 -0.00067 0.00960 D23 -0.00471 -0.00020 0.00119 -0.00705 -0.00580 -0.01052 D24 3.10429 -0.00006 0.00061 -0.00445 -0.00379 3.10050 D25 -3.11253 -0.00011 0.00132 -0.00634 -0.00501 -3.11754 D26 -0.00353 0.00003 0.00074 -0.00374 -0.00300 -0.00652 D27 0.00395 0.00019 -0.00200 0.00955 0.00760 0.01155 D28 3.11161 0.00025 -0.00118 0.00633 0.00516 3.11678 D29 -3.10579 0.00011 -0.00153 0.00741 0.00593 -3.09985 D30 0.00188 0.00017 -0.00071 0.00418 0.00349 0.00537 D31 -0.07712 -0.00001 0.00093 -0.00492 -0.00399 -0.08111 D32 3.09378 0.00005 0.00103 -0.00470 -0.00369 3.09009 D33 3.09918 -0.00008 0.00017 -0.00185 -0.00164 3.09753 D34 -0.01311 -0.00001 0.00028 -0.00163 -0.00135 -0.01445 Item Value Threshold Converged? Maximum Force 0.130487 0.000450 NO RMS Force 0.018852 0.000300 NO Maximum Displacement 0.314617 0.001800 NO RMS Displacement 0.044961 0.001200 NO Predicted change in Energy=-2.689699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016378 0.016460 0.048286 2 6 0 -0.008701 0.006136 1.516488 3 6 0 1.176855 -0.003596 2.194387 4 6 0 2.399959 0.092478 1.492760 5 6 0 2.420749 0.185116 0.113995 6 6 0 1.302488 0.201929 -0.619687 7 1 0 1.326562 0.322243 -1.698565 8 17 0 3.853039 0.326477 -0.608641 9 1 0 3.420331 0.125692 2.081402 10 1 0 1.199414 -0.051890 3.278172 11 1 0 -0.971522 -0.024369 2.015978 12 1 0 -0.371059 -0.972929 -0.278309 13 7 0 -1.142610 0.947692 -0.584867 14 8 0 -0.947621 1.311312 -1.720093 15 8 0 -2.093177 1.133848 0.138573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468453 0.000000 3 C 2.439848 1.365718 0.000000 4 C 2.788144 2.410324 1.413327 0.000000 5 C 2.411174 2.810916 2.431238 1.382031 0.000000 6 C 1.461050 2.514120 2.824365 2.383035 1.337564 7 H 2.204897 3.495628 3.909432 3.374838 2.121655 8 Cl 3.904822 4.419483 3.889457 2.565558 1.610479 9 H 3.966407 3.477309 2.250036 1.178457 2.207575 10 H 3.440408 2.136923 1.085095 2.156350 3.399978 11 H 2.202142 1.085102 2.155872 3.413839 3.894731 12 H 1.111604 2.076335 3.074064 3.456924 3.047813 13 N 1.615960 2.566705 3.742876 4.194964 3.710452 14 O 2.394389 3.613933 4.643871 4.797320 3.997263 15 O 2.388918 2.741428 4.026569 4.806927 4.612615 6 7 8 9 10 6 C 0.000000 7 H 1.085832 0.000000 8 Cl 2.553614 2.751553 0.000000 9 H 3.433213 4.325581 2.732011 0.000000 10 H 3.907474 4.992399 4.721462 2.529084 0.000000 11 H 3.488419 4.381685 5.503464 4.394902 2.511345 12 H 2.073063 2.564471 4.431770 4.598896 3.995404 13 N 2.556537 2.779985 5.034181 5.348373 4.626803 14 O 2.739455 2.480046 5.025094 5.910673 5.608095 15 O 3.601940 3.965903 6.047120 5.932093 4.701512 11 12 13 14 15 11 H 0.000000 12 H 2.554227 0.000000 13 N 2.781829 2.092380 0.000000 14 O 3.967725 2.762050 1.207881 0.000000 15 O 2.474718 2.752815 1.208965 2.190532 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925163 0.146455 0.520267 2 6 0 -0.861465 1.575199 0.187118 3 6 0 0.351834 2.128023 -0.108645 4 6 0 1.505634 1.315438 -0.185743 5 6 0 1.431463 -0.044750 0.047490 6 6 0 0.280376 -0.659352 0.341331 7 1 0 0.223349 -1.735193 0.476772 8 17 0 2.784421 -0.906806 -0.093953 9 1 0 2.544362 1.786885 -0.481617 10 1 0 0.445147 3.188158 -0.320390 11 1 0 -1.779187 2.153432 0.216763 12 1 0 -1.188781 0.087980 1.598575 13 7 0 -2.238703 -0.573409 -0.086145 14 8 0 -2.164246 -1.774256 -0.192924 15 8 0 -3.161403 0.172033 -0.319675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2272982 0.7517160 0.5766863 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 578.0760740062 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 5.64D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000452 0.000053 0.002327 Ang= 0.27 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.588176388 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0056 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 -0.008003728 0.000425802 -0.002186401 2 6 -0.002056579 0.000151145 -0.004429972 3 6 0.008716874 -0.000663404 0.011240171 4 6 0.020911654 -0.001817705 0.057427931 5 6 -0.010731210 -0.003163465 0.013426625 6 6 -0.039437906 -0.000004114 -0.014207745 7 1 -0.001101081 -0.000027722 0.000381706 8 17 0.077288435 0.007419327 -0.039545513 9 1 -0.043015430 -0.001361575 -0.023796042 10 1 -0.001230604 -0.000068262 0.000335461 11 1 0.000000879 0.000243076 0.000376594 12 1 -0.000793385 -0.000261325 0.000110758 13 7 -0.000781812 -0.000846734 0.001594178 14 8 0.000533436 -0.000146051 -0.000410200 15 8 -0.000299542 0.000121007 -0.000317550 ------------------------------------------------------------------- Cartesian Forces: Max 0.077288435 RMS 0.018924505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087132636 RMS 0.014265545 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.86D-03 DEPred=-2.69D-02 R= 3.30D-01 Trust test= 3.30D-01 RLast= 4.18D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.01168 0.01599 0.01715 Eigenvalues --- 0.01752 0.01979 0.01999 0.02209 0.02256 Eigenvalues --- 0.03766 0.06554 0.07122 0.15936 0.15987 Eigenvalues --- 0.15993 0.16032 0.18991 0.20470 0.20900 Eigenvalues --- 0.21980 0.24069 0.24977 0.24993 0.25099 Eigenvalues --- 0.30471 0.32710 0.33286 0.35250 0.35313 Eigenvalues --- 0.35429 0.35743 0.40175 0.41402 0.47141 Eigenvalues --- 0.51062 0.78907 0.99386 0.99400 RFO step: Lambda=-2.62982520D-02 EMin= 2.29999141D-03 Quartic linear search produced a step of -0.39517. Iteration 1 RMS(Cart)= 0.05174858 RMS(Int)= 0.00150267 Iteration 2 RMS(Cart)= 0.00222127 RMS(Int)= 0.00038065 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00038064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77497 0.00280 0.00331 0.00946 0.01208 2.78705 R2 2.76098 0.00700 -0.00118 0.01760 0.01637 2.77736 R3 2.10063 0.00048 -0.00054 0.00254 0.00200 2.10262 R4 3.05372 -0.00045 -0.00263 0.00508 0.00245 3.05617 R5 2.58083 0.00725 0.00175 0.01760 0.01871 2.59954 R6 2.05055 0.00017 -0.00008 -0.00004 -0.00012 2.05042 R7 2.67080 -0.00033 -0.00288 0.00293 0.00010 2.67090 R8 2.05053 0.00031 -0.00020 0.00171 0.00151 2.05204 R9 2.61166 0.03874 0.03380 0.12166 0.15613 2.76779 R10 2.22696 -0.04917 -0.14313 0.04240 -0.10073 2.12623 R11 2.52763 0.04642 0.03728 0.12499 0.16291 2.69054 R12 3.04336 0.08713 -0.04231 0.15812 0.11581 3.15918 R13 2.05193 -0.00041 0.00144 -0.00056 0.00088 2.05280 R14 2.28256 0.00043 0.00089 -0.00030 0.00059 2.28315 R15 2.28461 0.00006 0.00032 -0.00018 0.00014 2.28476 A1 2.06353 0.00182 0.00297 0.00679 0.00915 2.07268 A2 1.85620 -0.00049 0.00109 0.00298 0.00424 1.86044 A3 1.96443 -0.00107 -0.00227 0.00007 -0.00195 1.96248 A4 1.86029 -0.00006 -0.00079 -0.00527 -0.00598 1.85431 A5 1.95957 -0.00035 -0.00373 -0.00260 -0.00602 1.95355 A6 1.71916 -0.00018 0.00331 -0.00411 -0.00092 1.71824 A7 2.07317 0.00759 0.00182 0.01755 0.01796 2.09113 A8 2.06643 -0.00345 0.00032 -0.00742 -0.00639 2.06005 A9 2.14310 -0.00414 -0.00212 -0.01006 -0.01148 2.13162 A10 2.09942 0.00042 -0.00030 0.00140 0.00042 2.09984 A11 2.11079 -0.00148 0.00114 -0.00336 -0.00188 2.10892 A12 2.07244 0.00106 -0.00083 0.00197 0.00148 2.07392 A13 2.10928 0.00890 0.01614 0.03156 0.04840 2.15768 A14 2.09817 -0.00543 -0.00426 -0.02092 -0.02553 2.07263 A15 2.07534 -0.00347 -0.01190 -0.01068 -0.02292 2.05242 A16 2.13589 -0.02341 -0.03230 -0.08081 -0.11171 2.02418 A17 2.05659 0.01243 0.01544 0.04166 0.05639 2.11298 A18 2.09014 0.01097 0.01688 0.03900 0.05517 2.14531 A19 2.07552 0.00468 0.01167 0.02381 0.03609 2.11161 A20 2.08041 -0.00345 -0.00464 -0.01894 -0.02388 2.05653 A21 2.12688 -0.00123 -0.00703 -0.00481 -0.01215 2.11473 A22 2.01080 -0.00114 0.00234 -0.00250 -0.00017 2.01063 A23 2.00225 0.00105 -0.00064 0.00030 -0.00036 2.00189 A24 2.26917 0.00009 -0.00177 0.00189 0.00011 2.26929 D1 -0.14504 -0.00040 -0.00045 0.00227 0.00197 -0.14307 D2 3.02898 -0.00033 -0.00124 -0.00001 -0.00115 3.02783 D3 1.94382 0.00031 0.00131 0.00211 0.00345 1.94727 D4 -1.16534 0.00038 0.00052 -0.00016 0.00032 -1.16502 D5 -2.47573 -0.00061 0.00476 -0.00109 0.00374 -2.47199 D6 0.69829 -0.00054 0.00396 -0.00336 0.00061 0.69890 D7 0.14599 0.00029 0.00074 -0.00007 0.00068 0.14667 D8 -3.02441 0.00030 0.00081 0.00233 0.00310 -3.02131 D9 -1.94075 -0.00020 -0.00199 -0.00422 -0.00607 -1.94682 D10 1.17203 -0.00020 -0.00193 -0.00182 -0.00365 1.16838 D11 2.47878 0.00018 -0.00383 0.00442 0.00064 2.47942 D12 -0.69162 0.00019 -0.00376 0.00682 0.00306 -0.68856 D13 2.77888 0.00076 -0.00004 0.00545 0.00521 2.78409 D14 -0.40496 0.00064 -0.00149 -0.00146 -0.00316 -0.40812 D15 0.39903 -0.00050 0.00165 -0.00208 -0.00023 0.39880 D16 -2.78481 -0.00062 0.00020 -0.00900 -0.00860 -2.79341 D17 -1.55416 -0.00023 0.00212 0.00677 0.00890 -1.54526 D18 1.54519 -0.00035 0.00067 -0.00015 0.00053 1.54572 D19 0.07888 0.00009 -0.00089 -0.00172 -0.00262 0.07626 D20 -3.09806 0.00007 -0.00061 -0.00135 -0.00200 -3.10007 D21 -3.09665 0.00004 -0.00002 0.00074 0.00077 -3.09588 D22 0.00960 0.00003 0.00027 0.00112 0.00138 0.01098 D23 -0.01052 -0.00005 0.00229 -0.00124 0.00099 -0.00953 D24 3.10050 -0.00001 0.00150 -0.00302 -0.00157 3.09893 D25 -3.11754 0.00002 0.00198 -0.00150 0.00046 -3.11708 D26 -0.00652 0.00006 0.00118 -0.00328 -0.00210 -0.00863 D27 0.01155 0.00002 -0.00300 0.00242 -0.00064 0.01092 D28 3.11678 0.00012 -0.00204 -0.00155 -0.00359 3.11318 D29 -3.09985 0.00001 -0.00234 0.00437 0.00196 -3.09790 D30 0.00537 0.00011 -0.00138 0.00039 -0.00100 0.00437 D31 -0.08111 0.00006 0.00158 -0.00107 0.00053 -0.08057 D32 3.09009 0.00009 0.00146 -0.00331 -0.00180 3.08829 D33 3.09753 -0.00005 0.00065 0.00299 0.00361 3.10115 D34 -0.01445 -0.00003 0.00053 0.00075 0.00128 -0.01317 Item Value Threshold Converged? Maximum Force 0.087133 0.000450 NO RMS Force 0.014266 0.000300 NO Maximum Displacement 0.288053 0.001800 NO RMS Displacement 0.051338 0.001200 NO Predicted change in Energy=-1.661977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003318 0.014862 0.045617 2 6 0 -0.013090 0.004989 1.520338 3 6 0 1.172779 -0.004038 2.217446 4 6 0 2.404630 0.089048 1.530768 5 6 0 2.515561 0.187109 0.073620 6 6 0 1.287071 0.198550 -0.645970 7 1 0 1.269007 0.317956 -1.725533 8 17 0 4.005471 0.334907 -0.670099 9 1 0 3.356840 0.121194 2.129297 10 1 0 1.180278 -0.050084 3.302337 11 1 0 -0.976136 -0.022918 2.019407 12 1 0 -0.388767 -0.973157 -0.283174 13 7 0 -1.158357 0.951104 -0.578470 14 8 0 -0.973213 1.310526 -1.717006 15 8 0 -2.104308 1.136550 0.151300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474846 0.000000 3 C 2.466746 1.375619 0.000000 4 C 2.824443 2.419203 1.413381 0.000000 5 C 2.518296 2.918944 2.536846 1.464651 0.000000 6 C 1.469713 2.533926 2.872848 2.449310 1.423772 7 H 2.197910 3.503913 3.957275 3.456232 2.192708 8 Cl 4.078223 4.588648 4.059179 2.732573 1.671764 9 H 3.949575 3.426480 2.189423 1.125155 2.222139 10 H 3.463478 2.145386 1.085894 2.157974 3.501979 11 H 2.203771 1.085037 2.158104 3.417731 4.002767 12 H 1.112661 2.085800 3.103340 3.495959 3.147799 13 N 1.617258 2.571336 3.763461 4.229291 3.808750 14 O 2.395663 3.620313 4.670468 4.842507 4.079209 15 O 2.389862 2.743700 4.038466 4.830188 4.717061 6 7 8 9 10 6 C 0.000000 7 H 1.086297 0.000000 8 Cl 2.721924 2.932995 0.000000 9 H 3.462952 4.388334 2.881494 0.000000 10 H 3.957570 5.042104 4.889804 2.478464 0.000000 11 H 3.503626 4.379662 5.672556 4.336765 2.509337 12 H 2.076765 2.548644 4.601094 4.587722 4.021176 13 N 2.559495 2.758392 5.201270 5.329893 4.640287 14 O 2.737242 2.452105 5.180264 5.912522 5.628729 15 O 3.607899 3.946119 6.216649 5.896402 4.703791 11 12 13 14 15 11 H 0.000000 12 H 2.559265 0.000000 13 N 2.780448 2.093382 0.000000 14 O 3.967224 2.759105 1.208191 0.000000 15 O 2.471227 2.753673 1.209040 2.190938 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971660 0.132066 0.524451 2 6 0 -0.936732 1.568091 0.190109 3 6 0 0.262902 2.172102 -0.107173 4 6 0 1.447838 1.405504 -0.183972 5 6 0 1.495540 -0.039581 0.049819 6 6 0 0.252605 -0.663280 0.355166 7 1 0 0.182472 -1.738212 0.495320 8 17 0 2.927010 -0.890473 -0.097394 9 1 0 2.407226 1.919183 -0.469774 10 1 0 0.313090 3.236136 -0.318075 11 1 0 -1.870285 2.120474 0.215725 12 1 0 -1.241161 0.063071 1.601773 13 7 0 -2.266915 -0.614196 -0.092744 14 8 0 -2.169318 -1.814114 -0.194713 15 8 0 -3.203815 0.112532 -0.329095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1548359 0.7125576 0.5491718 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 566.8374642712 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 7.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999938 -0.000785 0.000749 -0.011102 Ang= -1.28 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.599994239 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229572 0.000015906 0.002602489 2 6 0.004211884 0.000274159 -0.001615766 3 6 -0.000272258 -0.000214202 -0.004652303 4 6 0.021946758 0.002777822 -0.014097353 5 6 -0.061854137 -0.004559983 0.023007656 6 6 0.033756747 0.000512864 0.015849190 7 1 0.000848332 0.000189767 0.000284154 8 17 0.019104503 0.001780673 -0.009607054 9 1 -0.019225162 -0.000498517 -0.012941124 10 1 -0.000416003 -0.000057279 -0.000498142 11 1 -0.000282009 0.000188677 0.000143150 12 1 -0.000006104 0.000379106 0.000736224 13 7 -0.000512031 -0.001137544 0.000983134 14 8 0.000255110 0.000080070 0.000188400 15 8 0.000214798 0.000268481 -0.000382654 ------------------------------------------------------------------- Cartesian Forces: Max 0.061854137 RMS 0.012920145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037998457 RMS 0.006974279 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.18D-02 DEPred=-1.66D-02 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.4000D+00 9.5116D-01 Trust test= 7.11D-01 RLast= 3.17D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.01169 0.01603 0.01716 Eigenvalues --- 0.01752 0.01958 0.01986 0.02209 0.02258 Eigenvalues --- 0.03751 0.06528 0.07181 0.15907 0.15991 Eigenvalues --- 0.15995 0.16048 0.19147 0.20578 0.21814 Eigenvalues --- 0.22468 0.24096 0.24978 0.24990 0.25186 Eigenvalues --- 0.32660 0.32753 0.34677 0.35312 0.35358 Eigenvalues --- 0.35432 0.36943 0.39152 0.43001 0.45621 Eigenvalues --- 0.50521 0.58540 0.99381 0.99391 RFO step: Lambda=-7.75945196D-03 EMin= 2.30000344D-03 Quartic linear search produced a step of -0.21828. Iteration 1 RMS(Cart)= 0.01884189 RMS(Int)= 0.00037053 Iteration 2 RMS(Cart)= 0.00052342 RMS(Int)= 0.00006771 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78705 -0.00579 -0.00264 -0.00447 -0.00715 2.77991 R2 2.77736 -0.00162 -0.00357 0.00588 0.00229 2.77964 R3 2.10262 -0.00055 -0.00044 -0.00016 -0.00060 2.10203 R4 3.05617 -0.00073 -0.00054 0.00133 0.00079 3.05696 R5 2.59954 -0.00662 -0.00408 -0.00223 -0.00634 2.59321 R6 2.05042 0.00031 0.00003 0.00094 0.00096 2.05139 R7 2.67090 -0.00427 -0.00002 0.00047 0.00047 2.67137 R8 2.05204 -0.00050 -0.00033 -0.00042 -0.00075 2.05130 R9 2.76779 -0.02840 -0.03408 -0.04218 -0.07622 2.69157 R10 2.12623 -0.02317 0.02199 -0.07028 -0.04829 2.07794 R11 2.69054 -0.03800 -0.03556 -0.05063 -0.08617 2.60437 R12 3.15918 0.02146 -0.02528 0.11008 0.08480 3.24397 R13 2.05280 -0.00028 -0.00019 -0.00138 -0.00157 2.05123 R14 2.28315 -0.00011 -0.00013 -0.00089 -0.00102 2.28213 R15 2.28476 -0.00036 -0.00003 -0.00113 -0.00116 2.28359 A1 2.07268 -0.00205 -0.00200 -0.00661 -0.00867 2.06401 A2 1.86044 0.00023 -0.00093 -0.00131 -0.00225 1.85819 A3 1.96248 0.00047 0.00043 0.00275 0.00325 1.96573 A4 1.85431 0.00063 0.00131 0.00459 0.00592 1.86023 A5 1.95355 0.00137 0.00131 0.00518 0.00651 1.96006 A6 1.71824 -0.00040 0.00020 -0.00454 -0.00436 1.71388 A7 2.09113 -0.00446 -0.00392 0.00288 -0.00114 2.08999 A8 2.06005 0.00222 0.00139 -0.00124 0.00019 2.06024 A9 2.13162 0.00224 0.00251 -0.00169 0.00086 2.13248 A10 2.09984 -0.00282 -0.00009 -0.00766 -0.00777 2.09207 A11 2.10892 0.00098 0.00041 -0.00072 -0.00030 2.10862 A12 2.07392 0.00183 -0.00032 0.00830 0.00798 2.08190 A13 2.15768 0.00003 -0.01056 -0.01028 -0.02078 2.13690 A14 2.07263 0.00077 0.00557 0.00157 0.00711 2.07974 A15 2.05242 -0.00080 0.00500 0.00876 0.01374 2.06615 A16 2.02418 0.00992 0.02438 0.03303 0.05747 2.08165 A17 2.11298 -0.00487 -0.01231 -0.01476 -0.02710 2.08588 A18 2.14531 -0.00505 -0.01204 -0.01825 -0.03032 2.11499 A19 2.11161 -0.00064 -0.00788 -0.01243 -0.02030 2.09131 A20 2.05653 0.00120 0.00521 0.00474 0.00994 2.06647 A21 2.11473 -0.00056 0.00265 0.00755 0.01019 2.12493 A22 2.01063 -0.00052 0.00004 -0.00370 -0.00393 2.00670 A23 2.00189 0.00064 0.00008 0.00220 0.00202 2.00391 A24 2.26929 -0.00011 -0.00002 0.00349 0.00321 2.27249 D1 -0.14307 0.00023 -0.00043 -0.00726 -0.00773 -0.15080 D2 3.02783 0.00023 0.00025 -0.00496 -0.00469 3.02313 D3 1.94727 -0.00010 -0.00075 -0.00661 -0.00742 1.93985 D4 -1.16502 -0.00010 -0.00007 -0.00431 -0.00438 -1.16940 D5 -2.47199 -0.00024 -0.00082 -0.01140 -0.01226 -2.48426 D6 0.69890 -0.00024 -0.00013 -0.00910 -0.00923 0.68968 D7 0.14667 0.00003 -0.00015 0.00775 0.00750 0.15417 D8 -3.02131 -0.00013 -0.00068 0.00202 0.00128 -3.02004 D9 -1.94682 0.00056 0.00132 0.01011 0.01140 -1.93542 D10 1.16838 0.00040 0.00080 0.00438 0.00517 1.17355 D11 2.47942 0.00012 -0.00014 0.01086 0.01065 2.49008 D12 -0.68856 -0.00004 -0.00067 0.00513 0.00443 -0.68413 D13 2.78409 -0.00063 -0.00114 -0.02176 -0.02289 2.76120 D14 -0.40812 -0.00034 0.00069 0.01502 0.01571 -0.39240 D15 0.39880 0.00053 0.00005 -0.02006 -0.02001 0.37878 D16 -2.79341 0.00082 0.00188 0.01672 0.01859 -2.77481 D17 -1.54526 -0.00042 -0.00194 -0.02464 -0.02659 -1.57185 D18 1.54572 -0.00013 -0.00012 0.01214 0.01202 1.55774 D19 0.07626 0.00014 0.00057 0.00509 0.00571 0.08197 D20 -3.10007 0.00005 0.00044 0.00252 0.00304 -3.09702 D21 -3.09588 0.00013 -0.00017 0.00270 0.00252 -3.09336 D22 0.01098 0.00004 -0.00030 0.00013 -0.00014 0.01084 D23 -0.00953 -0.00011 -0.00022 -0.00351 -0.00362 -0.01315 D24 3.09893 -0.00007 0.00034 -0.00137 -0.00096 3.09796 D25 -3.11708 -0.00001 -0.00010 -0.00082 -0.00084 -3.11792 D26 -0.00863 0.00003 0.00046 0.00132 0.00182 -0.00681 D27 0.01092 0.00012 0.00014 0.00524 0.00543 0.01635 D28 3.11318 0.00016 0.00078 0.00534 0.00611 3.11929 D29 -3.09790 0.00006 -0.00043 0.00324 0.00290 -3.09499 D30 0.00437 0.00010 0.00022 0.00334 0.00358 0.00795 D31 -0.08057 -0.00014 -0.00012 -0.00752 -0.00771 -0.08828 D32 3.08829 -0.00000 0.00039 -0.00154 -0.00124 3.08705 D33 3.10115 -0.00019 -0.00079 -0.00774 -0.00852 3.09263 D34 -0.01317 -0.00005 -0.00028 -0.00176 -0.00205 -0.01522 Item Value Threshold Converged? Maximum Force 0.037998 0.000450 NO RMS Force 0.006974 0.000300 NO Maximum Displacement 0.091851 0.001800 NO RMS Displacement 0.019084 0.001200 NO Predicted change in Energy=-4.678940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007642 0.015144 0.049187 2 6 0 -0.008746 0.007750 1.520141 3 6 0 1.174988 -0.004393 2.214215 4 6 0 2.400952 0.090635 1.516838 5 6 0 2.466955 0.184899 0.097177 6 6 0 1.297613 0.203905 -0.631962 7 1 0 1.299021 0.324777 -1.710677 8 17 0 3.995476 0.330222 -0.670511 9 1 0 3.340683 0.121566 2.086988 10 1 0 1.183276 -0.051529 3.298659 11 1 0 -0.972169 -0.018787 2.019665 12 1 0 -0.380842 -0.975315 -0.275435 13 7 0 -1.160704 0.939215 -0.581632 14 8 0 -0.960033 1.313926 -1.712004 15 8 0 -2.103025 1.134584 0.149228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471063 0.000000 3 C 2.459760 1.372265 0.000000 4 C 2.808492 2.411125 1.413631 0.000000 5 C 2.465631 2.860997 2.487340 1.424318 0.000000 6 C 1.470925 2.525193 2.856422 2.418166 1.378175 7 H 2.204689 3.499849 3.940623 3.418468 2.156843 8 Cl 4.064488 4.575669 4.048304 2.717427 1.716637 9 H 3.908083 3.398962 2.173083 1.099601 2.174111 10 H 3.456244 2.141858 1.085500 2.162829 3.457343 11 H 2.200901 1.085547 2.156001 3.412148 3.945253 12 H 1.112344 2.080617 3.092193 3.476618 3.097561 13 N 1.617676 2.571397 3.763324 4.220078 3.766920 14 O 2.392703 3.613558 4.659557 4.818514 4.036345 15 O 2.391249 2.745024 4.038168 4.821410 4.667904 6 7 8 9 10 6 C 0.000000 7 H 1.085466 0.000000 8 Cl 2.701094 2.890130 0.000000 9 H 3.402000 4.316472 2.841846 0.000000 10 H 3.940571 5.024783 4.879397 2.480426 0.000000 11 H 3.497518 4.380843 5.660067 4.315661 2.506560 12 H 2.082038 2.563610 4.583959 4.542460 4.009239 13 N 2.566425 2.775342 5.192781 5.296467 4.640309 14 O 2.737810 2.466118 5.158435 5.860906 5.618272 15 O 3.611199 3.960927 6.205698 5.866436 4.703781 11 12 13 14 15 11 H 0.000000 12 H 2.555797 0.000000 13 N 2.778499 2.089825 0.000000 14 O 3.962528 2.764022 1.207650 0.000000 15 O 2.471363 2.756434 1.208426 2.191525 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964312 0.133752 0.522296 2 6 0 -0.930344 1.565203 0.184924 3 6 0 0.267133 2.167014 -0.110006 4 6 0 1.445691 1.390075 -0.185631 5 6 0 1.451087 -0.014625 0.049889 6 6 0 0.265784 -0.652981 0.344720 7 1 0 0.215076 -1.728526 0.482084 8 17 0 2.920355 -0.890589 -0.094264 9 1 0 2.391602 1.877127 -0.463400 10 1 0 0.317875 3.230601 -0.320996 11 1 0 -1.864510 2.117606 0.209359 12 1 0 -1.228878 0.070211 1.600850 13 7 0 -2.265175 -0.616699 -0.078916 14 8 0 -2.153825 -1.813268 -0.198260 15 8 0 -3.200077 0.108175 -0.325509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1689920 0.7177219 0.5529007 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.6147286902 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000778 -0.000175 -0.000272 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.605333984 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0061 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 -0.000524467 -0.000446479 -0.000248552 2 6 0.000465914 -0.000097491 -0.001074766 3 6 0.001611384 -0.000014127 -0.000830531 4 6 0.003827383 0.000270175 0.001828051 5 6 -0.005683174 -0.000538329 0.002336627 6 6 0.002272044 -0.000305947 0.002913252 7 1 0.000055570 0.000095498 -0.000130464 8 17 0.003479109 0.000346643 -0.001492901 9 1 -0.006793748 -0.000142050 -0.004534025 10 1 -0.000091010 0.000019600 -0.000256669 11 1 -0.000073315 0.000139498 0.000081895 12 1 0.000446498 -0.000087185 0.000461271 13 7 0.003027277 0.003317777 0.002975620 14 8 -0.000995872 -0.001194378 -0.001126629 15 8 -0.001023592 -0.001363206 -0.000902181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793748 RMS 0.002072217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008160879 RMS 0.001325685 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.34D-03 DEPred=-4.68D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.4000D+00 5.4372D-01 Trust test= 1.14D+00 RLast= 1.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.01171 0.01602 0.01717 Eigenvalues --- 0.01752 0.01970 0.01989 0.02208 0.02256 Eigenvalues --- 0.03749 0.06554 0.07142 0.15918 0.15988 Eigenvalues --- 0.15993 0.16046 0.19032 0.20690 0.21337 Eigenvalues --- 0.22157 0.24095 0.24980 0.25007 0.25127 Eigenvalues --- 0.32257 0.32713 0.33793 0.35201 0.35314 Eigenvalues --- 0.35430 0.35572 0.39226 0.42023 0.46297 Eigenvalues --- 0.50613 0.55714 0.99380 0.99393 RFO step: Lambda=-2.85033279D-03 EMin= 2.29873535D-03 Quartic linear search produced a step of 0.11995. Iteration 1 RMS(Cart)= 0.05227821 RMS(Int)= 0.02826557 Iteration 2 RMS(Cart)= 0.02575003 RMS(Int)= 0.01228117 Iteration 3 RMS(Cart)= 0.00168191 RMS(Int)= 0.01214577 Iteration 4 RMS(Cart)= 0.00008520 RMS(Int)= 0.01214560 Iteration 5 RMS(Cart)= 0.00000603 RMS(Int)= 0.01214560 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.01214560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77991 -0.00166 -0.00086 -0.00466 -0.00556 2.77434 R2 2.77964 -0.00071 0.00027 0.00082 0.00108 2.78073 R3 2.10203 -0.00021 -0.00007 -0.00051 -0.00058 2.10144 R4 3.05696 -0.00066 0.00009 -0.00181 -0.00172 3.05525 R5 2.59321 -0.00103 -0.00076 -0.00134 -0.00214 2.59107 R6 2.05139 0.00010 0.00012 0.00055 0.00067 2.05205 R7 2.67137 -0.00223 0.00006 -0.00415 -0.00408 2.66730 R8 2.05130 -0.00026 -0.00009 -0.00075 -0.00084 2.05046 R9 2.69157 -0.00310 -0.00914 -0.01671 -0.02580 2.66577 R10 2.07794 -0.00816 -0.00579 -0.02861 -0.03440 2.04354 R11 2.60437 -0.00362 -0.01034 -0.01891 -0.02920 2.57517 R12 3.24397 0.00379 0.01017 0.04936 0.05953 3.30351 R13 2.05123 0.00014 -0.00019 -0.00000 -0.00019 2.05104 R14 2.28213 0.00052 -0.00012 0.00020 0.00008 2.28221 R15 2.28359 0.00003 -0.00014 -0.00039 -0.00053 2.28307 A1 2.06401 0.00002 -0.00104 -0.00163 -0.00272 2.06129 A2 1.85819 -0.00015 -0.00027 -0.00283 -0.00310 1.85509 A3 1.96573 -0.00025 0.00039 -0.00033 0.00009 1.96582 A4 1.86023 -0.00008 0.00071 -0.00015 0.00056 1.86079 A5 1.96006 0.00018 0.00078 0.00221 0.00300 1.96306 A6 1.71388 0.00033 -0.00052 0.00324 0.00271 1.71659 A7 2.08999 -0.00068 -0.00014 -0.00003 -0.00026 2.08973 A8 2.06024 0.00038 0.00002 0.00031 0.00038 2.06062 A9 2.13248 0.00030 0.00010 -0.00023 -0.00008 2.13240 A10 2.09207 -0.00043 -0.00093 -0.00374 -0.00470 2.08737 A11 2.10862 0.00012 -0.00004 0.00001 -0.00001 2.10860 A12 2.08190 0.00031 0.00096 0.00365 0.00462 2.08652 A13 2.13690 0.00116 -0.00249 0.00010 -0.00233 2.13457 A14 2.07974 -0.00021 0.00085 0.00025 0.00107 2.08081 A15 2.06615 -0.00095 0.00165 -0.00038 0.00124 2.06739 A16 2.08165 -0.00025 0.00689 0.00851 0.01549 2.09715 A17 2.08588 -0.00024 -0.00325 -0.00543 -0.00873 2.07715 A18 2.11499 0.00049 -0.00364 -0.00319 -0.00688 2.10811 A19 2.09131 0.00019 -0.00244 -0.00342 -0.00582 2.08549 A20 2.06647 -0.00003 0.00119 0.00077 0.00195 2.06842 A21 2.12493 -0.00016 0.00122 0.00267 0.00387 2.12880 A22 2.00670 0.00017 -0.00047 -0.00313 -0.05576 1.95095 A23 2.00391 0.00028 0.00024 -0.00109 -0.05300 1.95091 A24 2.27249 -0.00048 0.00038 -0.00330 -0.06907 2.20342 D1 -0.15080 0.00006 -0.00093 -0.00100 -0.00193 -0.15274 D2 3.02313 0.00001 -0.00056 -0.00283 -0.00339 3.01975 D3 1.93985 -0.00015 -0.00089 -0.00448 -0.00538 1.93447 D4 -1.16940 -0.00019 -0.00053 -0.00631 -0.00684 -1.17624 D5 -2.48426 0.00004 -0.00147 -0.00232 -0.00380 -2.48806 D6 0.68968 -0.00000 -0.00111 -0.00415 -0.00526 0.68442 D7 0.15417 0.00001 0.00090 0.00104 0.00191 0.15609 D8 -3.02004 0.00003 0.00015 0.00184 0.00198 -3.01806 D9 -1.93542 0.00025 0.00137 0.00591 0.00728 -1.92814 D10 1.17355 0.00027 0.00062 0.00672 0.00734 1.18090 D11 2.49008 -0.00017 0.00128 0.00127 0.00253 2.49260 D12 -0.68413 -0.00014 0.00053 0.00207 0.00259 -0.68154 D13 2.76120 0.00127 -0.00275 0.28682 0.27146 3.03266 D14 -0.39240 -0.00130 0.00189 -0.29465 -0.28017 -0.67258 D15 0.37878 0.00132 -0.00240 0.28731 0.27232 0.65110 D16 -2.77481 -0.00125 0.00223 -0.29416 -0.27932 -3.05413 D17 -1.57185 0.00118 -0.00319 0.28515 0.26936 -1.30248 D18 1.55774 -0.00139 0.00144 -0.29631 -0.28227 1.27547 D19 0.08197 0.00000 0.00068 0.00143 0.00213 0.08409 D20 -3.09702 -0.00004 0.00036 -0.00105 -0.00066 -3.09768 D21 -3.09336 0.00005 0.00030 0.00335 0.00365 -3.08970 D22 0.01084 0.00001 -0.00002 0.00087 0.00087 0.01171 D23 -0.01315 -0.00004 -0.00043 -0.00189 -0.00230 -0.01545 D24 3.09796 -0.00006 -0.00012 -0.00309 -0.00319 3.09478 D25 -3.11792 0.00001 -0.00010 0.00062 0.00055 -3.11738 D26 -0.00681 -0.00001 0.00022 -0.00057 -0.00034 -0.00715 D27 0.01635 0.00003 0.00065 0.00234 0.00300 0.01935 D28 3.11929 -0.00001 0.00073 -0.00091 -0.00018 3.11911 D29 -3.09499 0.00003 0.00035 0.00352 0.00389 -3.09111 D30 0.00795 -0.00000 0.00043 0.00027 0.00070 0.00865 D31 -0.08828 0.00001 -0.00092 -0.00187 -0.00281 -0.09109 D32 3.08705 -0.00002 -0.00015 -0.00266 -0.00283 3.08422 D33 3.09263 0.00006 -0.00102 0.00148 0.00046 3.09309 D34 -0.01522 0.00004 -0.00025 0.00069 0.00044 -0.01479 Item Value Threshold Converged? Maximum Force 0.008161 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.296630 0.001800 NO RMS Displacement 0.073769 0.001200 NO Predicted change in Energy=-7.746197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015276 0.084258 0.062127 2 6 0 0.002406 0.049118 1.529769 3 6 0 1.186138 -0.013200 2.218904 4 6 0 2.407325 0.060058 1.514923 5 6 0 2.461781 0.178311 0.110280 6 6 0 1.310849 0.248517 -0.615969 7 1 0 1.317996 0.392334 -1.691741 8 17 0 4.021256 0.296475 -0.670788 9 1 0 3.336630 0.054347 2.067893 10 1 0 1.195964 -0.080823 3.301807 11 1 0 -0.960225 0.044363 2.032261 12 1 0 -0.399755 -0.890150 -0.276844 13 7 0 -1.128203 1.051309 -0.547136 14 8 0 -1.028009 1.164066 -1.745371 15 8 0 -2.158343 0.977614 0.079762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468119 0.000000 3 C 2.456034 1.371135 0.000000 4 C 2.798767 2.404990 1.411472 0.000000 5 C 2.448785 2.842563 2.471889 1.410663 0.000000 6 C 1.471498 2.521107 2.849659 2.403847 1.362722 7 H 2.206364 3.496670 3.933826 3.402901 2.145071 8 Cl 4.077999 4.588551 4.060063 2.727269 1.748140 9 H 3.880127 3.377374 2.156846 1.081395 2.147784 10 H 3.452072 2.140464 1.085057 2.163377 3.443151 11 H 2.198777 1.085900 2.155232 3.407093 3.927095 12 H 1.112036 2.075526 3.084291 3.463094 3.078938 13 N 1.616766 2.568307 3.760363 4.211250 3.752639 14 O 2.349783 3.609904 4.690829 4.863113 4.073547 15 O 2.350109 2.762872 4.091845 4.873081 4.688854 6 7 8 9 10 6 C 0.000000 7 H 1.085366 0.000000 8 Cl 2.711385 2.891219 0.000000 9 H 3.368176 4.280650 2.833322 0.000000 10 H 3.933273 5.017399 4.889391 2.474523 0.000000 11 H 3.494651 4.379448 5.673200 4.297015 2.505309 12 H 2.082723 2.568534 4.594410 4.511146 4.001009 13 N 2.568694 2.779974 5.205957 5.269444 4.636576 14 O 2.753912 2.470260 5.234741 5.901062 5.654185 15 O 3.612605 3.945340 6.262165 5.916064 4.770036 11 12 13 14 15 11 H 0.000000 12 H 2.553314 0.000000 13 N 2.774067 2.091162 0.000000 14 O 3.940664 2.602130 1.207692 0.000000 15 O 2.473600 2.590047 1.208147 2.154885 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969795 0.128177 0.428106 2 6 0 -0.916980 1.567077 0.141485 3 6 0 0.292793 2.171421 -0.084855 4 6 0 1.464517 1.386463 -0.141056 5 6 0 1.445028 -0.011547 0.046452 6 6 0 0.265220 -0.655980 0.269542 7 1 0 0.209307 -1.735648 0.365510 8 17 0 2.943136 -0.904241 -0.075049 9 1 0 2.409297 1.863370 -0.363239 10 1 0 0.356187 3.240672 -0.258153 11 1 0 -1.849508 2.123451 0.145953 12 1 0 -1.271992 0.033373 1.494085 13 7 0 -2.250787 -0.593560 -0.244269 14 8 0 -2.215653 -1.792326 -0.101976 15 8 0 -3.236320 0.103342 -0.192587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071397 0.7087687 0.5457824 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.6595545468 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.06D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000752 0.000066 0.002680 Ang= -0.32 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.588501024 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0059 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 0.011668917 0.009393684 0.007535867 2 6 0.000676728 0.000872890 0.001358470 3 6 0.000172727 -0.000143183 0.001104146 4 6 -0.004472011 -0.000796366 0.004632387 5 6 0.017946044 0.000867578 -0.007169109 6 6 -0.006958945 0.001039346 -0.003019385 7 1 -0.000524841 0.000037064 -0.000334959 8 17 -0.007912613 -0.000639219 0.004322560 9 1 0.003670112 0.000043119 0.002129555 10 1 0.000309799 -0.000040386 0.000067761 11 1 -0.000189153 0.000105094 -0.000209941 12 1 -0.001644387 0.003277077 -0.000954335 13 7 -0.020783999 -0.069062852 -0.019873994 14 8 0.014021249 0.029275671 -0.011240884 15 8 -0.005979626 0.025770482 0.021651860 ------------------------------------------------------------------- Cartesian Forces: Max 0.069062852 RMS 0.014000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021371390 RMS 0.007321131 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 10 9 DE= 1.68D-02 DEPred=-7.75D-04 R=-2.17D+01 Trust test=-2.17D+01 RLast= 6.89D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01171 0.01602 0.01718 0.01752 Eigenvalues --- 0.01972 0.01990 0.02208 0.02256 0.03752 Eigenvalues --- 0.06496 0.07118 0.08537 0.15914 0.15988 Eigenvalues --- 0.15993 0.16045 0.18995 0.20684 0.21304 Eigenvalues --- 0.22168 0.24128 0.24962 0.25115 0.25712 Eigenvalues --- 0.31924 0.32723 0.33566 0.35098 0.35314 Eigenvalues --- 0.35428 0.35499 0.39140 0.41934 0.46196 Eigenvalues --- 0.50555 0.55593 0.99390 1.00542 RFO step: Lambda=-2.72423781D-04 EMin= 2.29998164D-03 Quartic linear search produced a step of -0.92228. Iteration 1 RMS(Cart)= 0.05448288 RMS(Int)= 0.01977196 Iteration 2 RMS(Cart)= 0.01844298 RMS(Int)= 0.00085547 Iteration 3 RMS(Cart)= 0.00072631 RMS(Int)= 0.00049298 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00049298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77434 0.00261 0.00513 -0.00295 0.00219 2.77653 R2 2.78073 0.00108 -0.00100 -0.00113 -0.00213 2.77860 R3 2.10144 -0.00197 0.00054 -0.00106 -0.00052 2.10092 R4 3.05525 0.00419 0.00158 -0.00108 0.00051 3.05575 R5 2.59107 0.00159 0.00197 -0.00096 0.00102 2.59209 R6 2.05205 0.00007 -0.00062 0.00032 -0.00029 2.05176 R7 2.66730 0.00025 0.00376 -0.00435 -0.00059 2.66671 R8 2.05046 0.00007 0.00077 -0.00069 0.00008 2.05054 R9 2.66577 0.00652 0.02380 -0.00689 0.01690 2.68267 R10 2.04354 0.00424 0.03173 -0.02104 0.01069 2.05424 R11 2.57517 0.00933 0.02693 -0.00656 0.02037 2.59554 R12 3.30351 -0.00903 -0.05491 0.01262 -0.04229 3.26122 R13 2.05104 0.00033 0.00018 0.00054 0.00071 2.05175 R14 2.28221 0.01505 -0.00007 0.00169 0.00161 2.28382 R15 2.28307 0.01476 0.00049 0.00110 0.00159 2.28465 A1 2.06129 -0.00094 0.00251 -0.00027 0.00225 2.06354 A2 1.85509 0.00101 0.00286 -0.00178 0.00108 1.85617 A3 1.96582 0.00054 -0.00008 -0.00086 -0.00096 1.96487 A4 1.86079 0.00083 -0.00051 -0.00040 -0.00090 1.85988 A5 1.96306 0.00062 -0.00277 0.00113 -0.00165 1.96142 A6 1.71659 -0.00223 -0.00250 0.00247 -0.00003 1.71657 A7 2.08973 0.00198 0.00024 -0.00066 -0.00040 2.08933 A8 2.06062 -0.00127 -0.00035 0.00045 0.00010 2.06071 A9 2.13240 -0.00071 0.00007 0.00026 0.00032 2.13272 A10 2.08737 0.00062 0.00434 -0.00176 0.00258 2.08995 A11 2.10860 0.00001 0.00001 0.00044 0.00045 2.10905 A12 2.08652 -0.00063 -0.00426 0.00123 -0.00304 2.08349 A13 2.13457 -0.00006 0.00215 0.00223 0.00437 2.13894 A14 2.08081 0.00008 -0.00099 0.00044 -0.00055 2.08027 A15 2.06739 -0.00003 -0.00114 -0.00273 -0.00387 2.06353 A16 2.09715 -0.00222 -0.01429 0.00078 -0.01352 2.08362 A17 2.07715 0.00057 0.00805 -0.00226 0.00580 2.08295 A18 2.10811 0.00165 0.00634 0.00135 0.00770 2.11581 A19 2.08549 0.00057 0.00537 -0.00064 0.00472 2.09021 A20 2.06842 -0.00083 -0.00180 -0.00024 -0.00204 2.06638 A21 2.12880 0.00026 -0.00357 0.00092 -0.00265 2.12615 A22 1.95095 0.01554 0.05142 0.00427 0.05812 2.00907 A23 1.95091 0.01496 0.04888 0.00432 0.05563 2.00655 A24 2.20342 0.00024 0.06370 -0.00326 0.06288 2.26630 D1 -0.15274 -0.00040 0.00178 -0.00231 -0.00053 -0.15326 D2 3.01975 -0.00028 0.00312 -0.00413 -0.00101 3.01873 D3 1.93447 0.00086 0.00497 -0.00438 0.00058 1.93505 D4 -1.17624 0.00098 0.00631 -0.00621 0.00010 -1.17614 D5 -2.48806 -0.00098 0.00351 -0.00280 0.00070 -2.48735 D6 0.68442 -0.00085 0.00485 -0.00463 0.00022 0.68464 D7 0.15609 0.00030 -0.00176 0.00215 0.00039 0.15648 D8 -3.01806 0.00024 -0.00182 0.00325 0.00142 -3.01663 D9 -1.92814 -0.00105 -0.00671 0.00495 -0.00176 -1.92990 D10 1.18090 -0.00111 -0.00677 0.00605 -0.00073 1.18017 D11 2.49260 0.00084 -0.00233 0.00179 -0.00054 2.49206 D12 -0.68154 0.00078 -0.00239 0.00288 0.00049 -0.68105 D13 3.03266 -0.02137 -0.25037 -0.01385 -0.26417 2.76849 D14 -0.67258 0.02113 0.25840 -0.00770 0.25066 -0.42191 D15 0.65110 -0.02118 -0.25116 -0.01372 -0.26484 0.38627 D16 -3.05413 0.02133 0.25761 -0.00757 0.24999 -2.80414 D17 -1.30248 -0.02119 -0.24843 -0.01488 -0.26327 -1.56575 D18 1.27547 0.02132 0.26033 -0.00873 0.25156 1.52703 D19 0.08409 0.00017 -0.00196 0.00171 -0.00025 0.08384 D20 -3.09768 0.00015 0.00061 -0.00097 -0.00037 -3.09806 D21 -3.08970 0.00003 -0.00337 0.00362 0.00025 -3.08946 D22 0.01171 0.00002 -0.00080 0.00093 0.00013 0.01184 D23 -0.01545 0.00013 0.00212 -0.00089 0.00122 -0.01423 D24 3.09478 -0.00004 0.00294 -0.00346 -0.00053 3.09425 D25 -3.11738 0.00013 -0.00050 0.00177 0.00126 -3.11612 D26 -0.00715 -0.00004 0.00032 -0.00080 -0.00049 -0.00764 D27 0.01935 -0.00014 -0.00277 0.00077 -0.00201 0.01735 D28 3.11911 -0.00017 0.00017 -0.00273 -0.00256 3.11655 D29 -3.09111 0.00003 -0.00359 0.00326 -0.00033 -3.09144 D30 0.00865 -0.00000 -0.00065 -0.00023 -0.00088 0.00777 D31 -0.09109 -0.00017 0.00259 -0.00137 0.00122 -0.08987 D32 3.08422 -0.00009 0.00261 -0.00248 0.00013 3.08436 D33 3.09309 -0.00011 -0.00042 0.00227 0.00185 3.09493 D34 -0.01479 -0.00003 -0.00040 0.00116 0.00076 -0.01403 Item Value Threshold Converged? Maximum Force 0.021371 0.000450 NO RMS Force 0.007321 0.000300 NO Maximum Displacement 0.284694 0.001800 NO RMS Displacement 0.068522 0.001200 NO Predicted change in Energy=-1.014654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009830 0.019100 0.051653 2 6 0 -0.006550 0.011730 1.520821 3 6 0 1.177078 -0.005473 2.213795 4 6 0 2.399263 0.086653 1.514400 5 6 0 2.464365 0.181470 0.099459 6 6 0 1.299970 0.205518 -0.628625 7 1 0 1.301728 0.329710 -1.707239 8 17 0 4.002913 0.327875 -0.668455 9 1 0 3.330023 0.116965 2.075165 10 1 0 1.186359 -0.051711 3.297869 11 1 0 -0.970047 -0.008867 2.020913 12 1 0 -0.378164 -0.971653 -0.270643 13 7 0 -1.157414 0.944488 -0.577630 14 8 0 -0.963092 1.314720 -1.711540 15 8 0 -2.115177 1.116072 0.139934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469277 0.000000 3 C 2.457219 1.371672 0.000000 4 C 2.802424 2.406989 1.411162 0.000000 5 C 2.460363 2.855609 2.482433 1.419608 0.000000 6 C 1.470370 2.522828 2.852888 2.411458 1.373499 7 H 2.204355 3.497581 3.937308 3.412128 2.153568 8 Cl 4.069227 4.579156 4.050164 2.719327 1.725763 9 H 3.889454 3.383946 2.160875 1.087055 2.157994 10 H 3.453571 2.141251 1.085099 2.161259 3.452173 11 H 2.199756 1.085746 2.155774 3.408509 3.939975 12 H 1.111758 2.077133 3.086213 3.467059 3.089764 13 N 1.617034 2.568661 3.760895 4.214549 3.762702 14 O 2.394590 3.613988 4.661705 4.818742 4.038741 15 O 2.393073 2.751859 4.049408 4.830014 4.674112 6 7 8 9 10 6 C 0.000000 7 H 1.085742 0.000000 8 Cl 2.706004 2.894041 0.000000 9 H 3.382223 4.297187 2.832792 0.000000 10 H 3.936550 5.020946 4.879425 2.473611 0.000000 11 H 3.495567 4.378894 5.663606 4.302253 2.506499 12 H 2.080869 2.565033 4.587032 4.520902 4.003536 13 N 2.566596 2.775131 5.197830 5.278182 4.637367 14 O 2.743079 2.469752 5.169438 5.848468 5.619738 15 O 3.617046 3.963037 6.221397 5.864600 4.715550 11 12 13 14 15 11 H 0.000000 12 H 2.555095 0.000000 13 N 2.774242 2.091188 0.000000 14 O 3.960194 2.765109 1.208547 0.000000 15 O 2.472831 2.746705 1.208987 2.189685 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963737 0.135196 0.515629 2 6 0 -0.929180 1.564633 0.177561 3 6 0 0.269184 2.165946 -0.111975 4 6 0 1.444116 1.387532 -0.182567 5 6 0 1.448130 -0.012471 0.052510 6 6 0 0.266726 -0.650681 0.341428 7 1 0 0.215516 -1.726792 0.476331 8 17 0 2.926995 -0.890111 -0.092284 9 1 0 2.381217 1.865676 -0.456259 10 1 0 0.321233 3.228724 -0.324661 11 1 0 -1.864027 2.116535 0.195157 12 1 0 -1.228359 0.074874 1.593749 13 7 0 -2.263505 -0.614201 -0.087535 14 8 0 -2.158275 -1.812897 -0.199965 15 8 0 -3.210648 0.104315 -0.307317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1756768 0.7156264 0.5516648 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.5628362253 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000089 -0.000083 Ang= 0.03 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000985 -0.000138 -0.002761 Ang= 0.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.605564812 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0061 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 -0.000686930 0.000991530 -0.000438367 2 6 -0.000355812 0.000064983 -0.000081256 3 6 0.000370308 -0.000069174 0.000020747 4 6 -0.000692773 0.000040951 0.000344367 5 6 0.000782615 0.000108654 -0.000657358 6 6 -0.000202371 -0.000016881 -0.000064138 7 1 -0.000051172 0.000010452 -0.000009754 8 17 -0.000284184 -0.000073227 0.000185103 9 1 0.000271801 -0.000026441 0.000085114 10 1 -0.000032609 -0.000026122 0.000020242 11 1 -0.000057528 0.000034139 -0.000026452 12 1 -0.000010497 -0.000157139 0.000045265 13 7 -0.000823264 0.000005204 -0.000340504 14 8 0.000846322 -0.000396172 0.000436145 15 8 0.000926095 -0.000490756 0.000480847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991530 RMS 0.000395951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482359 RMS 0.000302614 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 11 DE= -2.31D-04 DEPred=-1.01D-03 R= 2.27D-01 Trust test= 2.27D-01 RLast= 6.55D-02 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01166 0.01602 0.01718 0.01753 Eigenvalues --- 0.01970 0.01987 0.02208 0.02258 0.03750 Eigenvalues --- 0.06384 0.07124 0.07882 0.15911 0.15968 Eigenvalues --- 0.15992 0.16045 0.18929 0.20712 0.21304 Eigenvalues --- 0.22226 0.23834 0.24876 0.25067 0.25617 Eigenvalues --- 0.32662 0.32858 0.34383 0.35115 0.35327 Eigenvalues --- 0.35430 0.35578 0.39206 0.42019 0.46151 Eigenvalues --- 0.50557 0.56075 0.99382 1.00625 RFO step: Lambda=-2.27357809D-05 EMin= 2.29432335D-03 Quartic linear search produced a step of -0.07438. Iteration 1 RMS(Cart)= 0.00270181 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77653 -0.00009 0.00025 -0.00063 -0.00037 2.77616 R2 2.77860 0.00003 0.00008 -0.00015 -0.00007 2.77852 R3 2.10092 0.00013 0.00008 0.00028 0.00037 2.10128 R4 3.05575 -0.00141 0.00009 -0.00566 -0.00557 3.05018 R5 2.59209 0.00016 0.00008 0.00014 0.00022 2.59231 R6 2.05176 0.00004 -0.00003 0.00013 0.00010 2.05187 R7 2.66671 -0.00013 0.00035 -0.00075 -0.00041 2.66630 R8 2.05054 0.00002 0.00006 -0.00002 0.00003 2.05057 R9 2.68267 0.00047 0.00066 0.00030 0.00097 2.68364 R10 2.05424 0.00028 0.00176 -0.00172 0.00004 2.05428 R11 2.59554 0.00019 0.00066 -0.00035 0.00030 2.59584 R12 3.26122 -0.00034 -0.00128 0.00059 -0.00069 3.26053 R13 2.05175 0.00001 -0.00004 0.00009 0.00005 2.05181 R14 2.28382 -0.00039 -0.00013 -0.00027 -0.00040 2.28343 R15 2.28465 -0.00052 -0.00008 -0.00045 -0.00053 2.28413 A1 2.06354 0.00022 0.00004 0.00092 0.00096 2.06450 A2 1.85617 -0.00006 0.00015 -0.00102 -0.00087 1.85530 A3 1.96487 -0.00025 0.00006 -0.00108 -0.00102 1.96385 A4 1.85988 -0.00005 0.00003 -0.00027 -0.00024 1.85964 A5 1.96142 0.00005 -0.00010 0.00060 0.00050 1.96192 A6 1.71657 0.00007 -0.00020 0.00071 0.00051 1.71707 A7 2.08933 -0.00010 0.00005 -0.00073 -0.00068 2.08865 A8 2.06071 -0.00000 -0.00004 0.00008 0.00004 2.06076 A9 2.13272 0.00010 -0.00002 0.00063 0.00061 2.13333 A10 2.08995 -0.00003 0.00016 -0.00036 -0.00020 2.08975 A11 2.10905 -0.00002 -0.00003 -0.00006 -0.00009 2.10896 A12 2.08349 0.00005 -0.00012 0.00041 0.00029 2.08377 A13 2.13894 0.00018 -0.00015 0.00109 0.00094 2.13988 A14 2.08027 -0.00002 -0.00004 0.00007 0.00003 2.08029 A15 2.06353 -0.00015 0.00020 -0.00112 -0.00092 2.06261 A16 2.08362 -0.00025 -0.00015 -0.00087 -0.00102 2.08260 A17 2.08295 0.00006 0.00022 0.00002 0.00023 2.08319 A18 2.11581 0.00020 -0.00006 0.00090 0.00084 2.11665 A19 2.09021 -0.00003 0.00008 -0.00029 -0.00021 2.09000 A20 2.06638 -0.00004 0.00001 -0.00017 -0.00016 2.06621 A21 2.12615 0.00006 -0.00009 0.00044 0.00035 2.12650 A22 2.00907 -0.00064 -0.00018 -0.00222 -0.00238 2.00669 A23 2.00655 -0.00083 -0.00020 -0.00294 -0.00312 2.00342 A24 2.26630 0.00148 0.00046 0.00520 0.00567 2.27197 D1 -0.15326 -0.00004 0.00018 -0.00201 -0.00183 -0.15509 D2 3.01873 -0.00002 0.00033 -0.00122 -0.00089 3.01784 D3 1.93505 -0.00002 0.00036 -0.00256 -0.00220 1.93285 D4 -1.17614 0.00000 0.00050 -0.00177 -0.00127 -1.17741 D5 -2.48735 -0.00008 0.00023 -0.00273 -0.00250 -2.48985 D6 0.68464 -0.00005 0.00037 -0.00194 -0.00157 0.68308 D7 0.15648 0.00004 -0.00017 0.00148 0.00131 0.15779 D8 -3.01663 0.00004 -0.00025 0.00062 0.00036 -3.01627 D9 -1.92990 0.00003 -0.00041 0.00242 0.00201 -1.92789 D10 1.18017 0.00002 -0.00049 0.00156 0.00106 1.18123 D11 2.49206 -0.00005 -0.00015 0.00147 0.00133 2.49339 D12 -0.68105 -0.00006 -0.00023 0.00061 0.00038 -0.68067 D13 2.76849 -0.00004 -0.00054 -0.00511 -0.00565 2.76284 D14 -0.42191 0.00019 0.00220 -0.00428 -0.00209 -0.42400 D15 0.38627 -0.00017 -0.00056 -0.00600 -0.00656 0.37971 D16 -2.80414 0.00006 0.00218 -0.00517 -0.00299 -2.80713 D17 -1.56575 -0.00016 -0.00045 -0.00625 -0.00670 -1.57246 D18 1.52703 0.00007 0.00228 -0.00542 -0.00314 1.52389 D19 0.08384 0.00002 -0.00014 0.00164 0.00150 0.08534 D20 -3.09806 0.00003 0.00008 0.00129 0.00137 -3.09669 D21 -3.08946 -0.00001 -0.00029 0.00081 0.00052 -3.08894 D22 0.01184 0.00000 -0.00007 0.00046 0.00038 0.01222 D23 -0.01423 -0.00001 0.00008 -0.00084 -0.00076 -0.01499 D24 3.09425 0.00003 0.00028 0.00060 0.00088 3.09513 D25 -3.11612 -0.00002 -0.00013 -0.00048 -0.00062 -3.11673 D26 -0.00764 0.00001 0.00006 0.00096 0.00102 -0.00662 D27 0.01735 0.00001 -0.00007 0.00026 0.00018 0.01753 D28 3.11655 0.00004 0.00020 0.00144 0.00164 3.11819 D29 -3.09144 -0.00003 -0.00026 -0.00119 -0.00146 -3.09289 D30 0.00777 0.00000 0.00001 -0.00001 -0.00000 0.00777 D31 -0.08987 -0.00001 0.00012 -0.00052 -0.00040 -0.09027 D32 3.08436 0.00000 0.00020 0.00038 0.00059 3.08494 D33 3.09493 -0.00004 -0.00017 -0.00170 -0.00187 3.09306 D34 -0.01403 -0.00003 -0.00009 -0.00079 -0.00088 -0.01491 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.013461 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-1.285859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009682 0.020197 0.051313 2 6 0 -0.007623 0.013750 1.520276 3 6 0 1.176124 -0.004610 2.213251 4 6 0 2.398006 0.087303 1.513733 5 6 0 2.464208 0.182226 0.098336 6 6 0 1.299479 0.206726 -0.629500 7 1 0 1.300627 0.330420 -1.708201 8 17 0 4.003009 0.325837 -0.668779 9 1 0 3.328994 0.115884 2.074249 10 1 0 1.185320 -0.051479 3.297316 11 1 0 -0.971469 -0.006150 2.019844 12 1 0 -0.377425 -0.971528 -0.269729 13 7 0 -1.156622 0.942516 -0.576644 14 8 0 -0.957605 1.316555 -1.708266 15 8 0 -2.113621 1.108949 0.142680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469079 0.000000 3 C 2.456660 1.371790 0.000000 4 C 2.801297 2.406761 1.410946 0.000000 5 C 2.460318 2.856614 2.483331 1.420120 0.000000 6 C 1.470332 2.523349 2.853264 2.411321 1.373660 7 H 2.204238 3.497836 3.937706 3.412360 2.153940 8 Cl 4.069228 4.579795 4.050502 2.719612 1.725398 9 H 3.888349 3.383833 2.160715 1.087076 2.157889 10 H 3.453086 2.141318 1.085117 2.161258 3.453063 11 H 2.199651 1.085801 2.156285 3.408554 3.941009 12 H 1.111952 2.076449 3.084418 3.464805 3.088932 13 N 1.614084 2.565128 3.757961 4.211466 3.760858 14 O 2.390043 3.608774 4.655810 4.811700 4.032284 15 O 2.387916 2.744533 4.043477 4.824761 4.670900 6 7 8 9 10 6 C 0.000000 7 H 1.085770 0.000000 8 Cl 2.706438 2.895391 0.000000 9 H 3.381929 4.297350 2.832415 0.000000 10 H 3.936952 5.021389 4.879718 2.473710 0.000000 11 H 3.495932 4.378814 5.664304 4.302538 2.507136 12 H 2.080799 2.565176 4.585913 4.518212 4.001559 13 N 2.564491 2.773654 5.197170 5.275538 4.634684 14 O 2.736765 2.464157 5.164276 5.841571 5.614223 15 O 3.613796 3.960929 6.219718 5.859965 4.709707 11 12 13 14 15 11 H 0.000000 12 H 2.554796 0.000000 13 N 2.770560 2.089237 0.000000 14 O 3.955824 2.764294 1.208338 0.000000 15 O 2.464083 2.740956 1.208708 2.192139 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964777 0.132833 0.514170 2 6 0 -0.933133 1.562048 0.175740 3 6 0 0.264725 2.165284 -0.112447 4 6 0 1.440417 1.388395 -0.182877 5 6 0 1.447332 -0.012198 0.051714 6 6 0 0.266370 -0.651891 0.339923 7 1 0 0.216035 -1.728034 0.475121 8 17 0 2.928014 -0.886435 -0.090715 9 1 0 2.377351 1.867994 -0.454674 10 1 0 0.315380 3.228326 -0.324236 11 1 0 -1.869167 2.112057 0.192900 12 1 0 -1.228353 0.073269 1.592787 13 7 0 -2.262124 -0.616199 -0.086755 14 8 0 -2.151069 -1.813671 -0.204259 15 8 0 -3.208710 0.103964 -0.301965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1787615 0.7163690 0.5522084 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.7951499015 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000158 0.000048 -0.000612 Ang= -0.07 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) = -896.605575603 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0061 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 -0.000540380 0.000643283 -0.000366376 2 6 -0.000021959 -0.000150026 0.000101632 3 6 0.000183818 -0.000022421 0.000033773 4 6 -0.000345569 -0.000064595 0.000054868 5 6 0.000307053 0.000002957 -0.000310771 6 6 0.000166678 -0.000146661 0.000037780 7 1 -0.000018411 0.000004706 0.000043333 8 17 -0.000222200 -0.000013683 0.000137619 9 1 0.000243336 0.000028183 0.000128142 10 1 0.000002929 0.000008690 0.000008451 11 1 0.000029966 0.000028432 -0.000035794 12 1 0.000120475 -0.000168399 0.000087672 13 7 0.000718027 -0.000524591 0.000401738 14 8 -0.000451591 0.000182523 0.000051342 15 8 -0.000172173 0.000191601 -0.000373409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718027 RMS 0.000252793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707902 RMS 0.000127935 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 DE= -1.08D-05 DEPred=-1.29D-05 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.2000D+00 4.9957D-02 Trust test= 8.39D-01 RLast= 1.67D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00224 0.01132 0.01601 0.01717 0.01756 Eigenvalues --- 0.01969 0.01983 0.02208 0.02257 0.03677 Eigenvalues --- 0.06262 0.07102 0.07915 0.15860 0.15921 Eigenvalues --- 0.15988 0.16042 0.18610 0.20566 0.20907 Eigenvalues --- 0.21678 0.22460 0.24952 0.25123 0.32061 Eigenvalues --- 0.32701 0.33638 0.34986 0.35306 0.35428 Eigenvalues --- 0.35515 0.39160 0.39767 0.41949 0.46170 Eigenvalues --- 0.50642 0.56116 0.99374 1.00081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-4.89264649D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50158 -0.50158 Iteration 1 RMS(Cart)= 0.00182372 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77616 0.00015 -0.00019 0.00046 0.00028 2.77643 R2 2.77852 0.00015 -0.00004 0.00034 0.00031 2.77883 R3 2.10128 0.00008 0.00018 0.00008 0.00027 2.10155 R4 3.05018 -0.00019 -0.00280 0.00114 -0.00166 3.04852 R5 2.59231 0.00013 0.00011 0.00011 0.00023 2.59253 R6 2.05187 -0.00004 0.00005 -0.00014 -0.00009 2.05178 R7 2.66630 -0.00010 -0.00020 -0.00012 -0.00033 2.66597 R8 2.05057 0.00001 0.00002 0.00000 0.00002 2.05059 R9 2.68364 0.00014 0.00048 -0.00002 0.00046 2.68410 R10 2.05428 0.00028 0.00002 0.00054 0.00056 2.05484 R11 2.59584 0.00004 0.00015 -0.00000 0.00015 2.59599 R12 3.26053 -0.00026 -0.00035 -0.00045 -0.00080 3.25973 R13 2.05181 -0.00004 0.00003 -0.00011 -0.00009 2.05172 R14 2.28343 -0.00007 -0.00020 0.00009 -0.00010 2.28332 R15 2.28413 -0.00006 -0.00026 0.00014 -0.00013 2.28400 A1 2.06450 -0.00013 0.00048 -0.00067 -0.00019 2.06430 A2 1.85530 -0.00004 -0.00044 -0.00107 -0.00151 1.85379 A3 1.96385 0.00003 -0.00051 0.00105 0.00054 1.96439 A4 1.85964 -0.00004 -0.00012 -0.00107 -0.00119 1.85845 A5 1.96192 0.00016 0.00025 0.00117 0.00142 1.96334 A6 1.71707 0.00003 0.00025 0.00041 0.00066 1.71774 A7 2.08865 0.00006 -0.00034 0.00040 0.00006 2.08871 A8 2.06076 -0.00005 0.00002 -0.00020 -0.00018 2.06058 A9 2.13333 -0.00001 0.00031 -0.00019 0.00012 2.13345 A10 2.08975 0.00000 -0.00010 0.00006 -0.00005 2.08970 A11 2.10896 -0.00000 -0.00005 0.00005 0.00000 2.10896 A12 2.08377 -0.00000 0.00014 -0.00011 0.00004 2.08381 A13 2.13988 0.00002 0.00047 -0.00016 0.00031 2.14018 A14 2.08029 0.00001 0.00001 0.00004 0.00005 2.08034 A15 2.06261 -0.00003 -0.00046 0.00009 -0.00037 2.06224 A16 2.08260 -0.00002 -0.00051 0.00013 -0.00038 2.08222 A17 2.08319 -0.00003 0.00012 -0.00013 -0.00001 2.08318 A18 2.11665 0.00005 0.00042 -0.00003 0.00039 2.11704 A19 2.09000 0.00007 -0.00010 0.00036 0.00026 2.09026 A20 2.06621 -0.00005 -0.00008 -0.00016 -0.00025 2.06597 A21 2.12650 -0.00002 0.00017 -0.00019 -0.00002 2.12647 A22 2.00669 0.00040 -0.00119 0.00214 0.00095 2.00764 A23 2.00342 0.00031 -0.00157 0.00209 0.00053 2.00395 A24 2.27197 -0.00071 0.00285 -0.00434 -0.00150 2.27047 D1 -0.15509 0.00008 -0.00092 0.00101 0.00009 -0.15500 D2 3.01784 0.00008 -0.00045 0.00050 0.00005 3.01789 D3 1.93285 -0.00009 -0.00110 -0.00166 -0.00277 1.93008 D4 -1.17741 -0.00010 -0.00064 -0.00217 -0.00281 -1.18022 D5 -2.48985 -0.00006 -0.00125 -0.00130 -0.00255 -2.49240 D6 0.68308 -0.00007 -0.00079 -0.00181 -0.00259 0.68048 D7 0.15779 -0.00008 0.00066 -0.00075 -0.00009 0.15769 D8 -3.01627 -0.00007 0.00018 -0.00061 -0.00043 -3.01670 D9 -1.92789 0.00010 0.00101 0.00193 0.00293 -1.92496 D10 1.18123 0.00010 0.00053 0.00207 0.00260 1.18383 D11 2.49339 0.00002 0.00066 0.00150 0.00217 2.49556 D12 -0.68067 0.00002 0.00019 0.00164 0.00183 -0.67884 D13 2.76284 0.00003 -0.00283 0.00008 -0.00276 2.76008 D14 -0.42400 -0.00002 -0.00105 -0.00221 -0.00326 -0.42726 D15 0.37971 0.00002 -0.00329 -0.00122 -0.00450 0.37521 D16 -2.80713 -0.00003 -0.00150 -0.00350 -0.00501 -2.81214 D17 -1.57246 0.00000 -0.00336 -0.00059 -0.00395 -1.57641 D18 1.52389 -0.00005 -0.00158 -0.00288 -0.00445 1.51943 D19 0.08534 -0.00003 0.00075 -0.00073 0.00002 0.08536 D20 -3.09669 -0.00003 0.00069 -0.00087 -0.00018 -3.09687 D21 -3.08894 -0.00003 0.00026 -0.00020 0.00006 -3.08888 D22 0.01222 -0.00002 0.00019 -0.00034 -0.00015 0.01207 D23 -0.01499 -0.00001 -0.00038 0.00029 -0.00009 -0.01508 D24 3.09513 -0.00001 0.00044 -0.00083 -0.00039 3.09474 D25 -3.11673 -0.00001 -0.00031 0.00042 0.00011 -3.11662 D26 -0.00662 -0.00001 0.00051 -0.00070 -0.00019 -0.00680 D27 0.01753 0.00001 0.00009 -0.00002 0.00007 0.01760 D28 3.11819 0.00001 0.00082 -0.00078 0.00004 3.11823 D29 -3.09289 0.00001 -0.00073 0.00109 0.00036 -3.09254 D30 0.00777 0.00001 -0.00000 0.00033 0.00033 0.00810 D31 -0.09027 0.00002 -0.00020 0.00022 0.00002 -0.09026 D32 3.08494 0.00002 0.00029 0.00007 0.00037 3.08531 D33 3.09306 0.00003 -0.00094 0.00099 0.00005 3.09311 D34 -0.01491 0.00002 -0.00044 0.00085 0.00040 -0.01451 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009080 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-2.446267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009624 0.021963 0.051250 2 6 0 -0.007463 0.015116 1.520360 3 6 0 1.176435 -0.004493 2.213280 4 6 0 2.398150 0.086549 1.513706 5 6 0 2.464695 0.181756 0.098099 6 6 0 1.299770 0.207460 -0.629533 7 1 0 1.300846 0.331056 -1.708198 8 17 0 4.003387 0.324138 -0.668512 9 1 0 3.329502 0.114528 2.074221 10 1 0 1.185688 -0.051504 3.297350 11 1 0 -0.971301 -0.004029 2.019876 12 1 0 -0.375902 -0.970977 -0.268421 13 7 0 -1.157395 0.941800 -0.576764 14 8 0 -0.958319 1.319088 -1.707237 15 8 0 -2.116633 1.104144 0.140398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469225 0.000000 3 C 2.456933 1.371910 0.000000 4 C 2.801429 2.406682 1.410773 0.000000 5 C 2.460712 2.856949 2.483605 1.420364 0.000000 6 C 1.470494 2.523469 2.853370 2.411333 1.373739 7 H 2.204190 3.497868 3.937774 3.412407 2.153960 8 Cl 4.069338 4.579692 4.050233 2.719432 1.724975 9 H 3.888775 3.384078 2.160834 1.087372 2.158117 10 H 3.453359 2.141435 1.085128 2.161136 3.453328 11 H 2.199631 1.085756 2.156426 3.408461 3.941295 12 H 1.112093 2.075540 3.082642 3.462615 3.087414 13 N 1.613207 2.564959 3.758534 4.212294 3.762000 14 O 2.389921 3.608580 4.656124 4.812433 4.033582 15 O 2.387474 2.745701 4.046012 4.827498 4.673452 6 7 8 9 10 6 C 0.000000 7 H 1.085724 0.000000 8 Cl 2.706414 2.895638 0.000000 9 H 3.382120 4.297561 2.832074 0.000000 10 H 3.937066 5.021467 4.879405 2.473772 0.000000 11 H 3.495977 4.378752 5.664154 4.302780 2.507348 12 H 2.080143 2.565100 4.584274 4.516228 3.999840 13 N 2.565093 2.774185 5.198423 5.276775 4.635240 14 O 2.737906 2.465773 5.165985 5.842585 5.614373 15 O 3.615058 3.961582 6.222330 5.863395 4.712451 11 12 13 14 15 11 H 0.000000 12 H 2.554563 0.000000 13 N 2.769795 2.089145 0.000000 14 O 3.955019 2.766550 1.208282 0.000000 15 O 2.464198 2.739235 1.208641 2.191266 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964852 0.132632 0.512057 2 6 0 -0.932553 1.562039 0.173866 3 6 0 0.265774 2.165155 -0.113187 4 6 0 1.441201 1.388097 -0.182723 5 6 0 1.448034 -0.012774 0.051686 6 6 0 0.266560 -0.652194 0.338775 7 1 0 0.215877 -1.728254 0.474134 8 17 0 2.928545 -0.886645 -0.089646 9 1 0 2.378699 1.867540 -0.454034 10 1 0 0.316790 3.228204 -0.324911 11 1 0 -1.868530 2.112079 0.190297 12 1 0 -1.226648 0.074716 1.591344 13 7 0 -2.262801 -0.615522 -0.086298 14 8 0 -2.152408 -1.812667 -0.207143 15 8 0 -3.210946 0.103867 -0.296808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1802484 0.7159269 0.5519364 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.7729635879 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000023 0.000098 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.605579337 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0061 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 -0.000399039 0.000451635 -0.000257860 2 6 0.000007409 -0.000054053 0.000068869 3 6 0.000056629 -0.000031304 0.000000276 4 6 -0.000046238 -0.000001553 0.000000442 5 6 0.000011406 -0.000035038 -0.000086392 6 6 0.000136317 -0.000060445 0.000025344 7 1 -0.000013954 0.000022932 0.000002029 8 17 -0.000091300 -0.000004700 0.000046717 9 1 0.000064923 0.000001652 0.000039747 10 1 -0.000006022 0.000000283 0.000000160 11 1 -0.000006522 0.000026180 -0.000016263 12 1 0.000097329 -0.000136408 0.000063354 13 7 0.000556909 -0.000425838 0.000261645 14 8 -0.000122805 0.000142610 -0.000171990 15 8 -0.000245042 0.000104048 0.000023923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556909 RMS 0.000164790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283836 RMS 0.000067487 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 DE= -3.73D-06 DEPred=-2.45D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.2000D+00 3.8793D-02 Trust test= 1.53D+00 RLast= 1.29D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00198 0.00806 0.01603 0.01712 0.01759 Eigenvalues --- 0.01963 0.01973 0.02208 0.02251 0.03011 Eigenvalues --- 0.05814 0.07083 0.07732 0.15465 0.15956 Eigenvalues --- 0.15992 0.16041 0.16901 0.19425 0.20778 Eigenvalues --- 0.21802 0.23254 0.24957 0.25147 0.31870 Eigenvalues --- 0.32570 0.33630 0.35001 0.35200 0.35421 Eigenvalues --- 0.35447 0.37282 0.39383 0.41981 0.46246 Eigenvalues --- 0.50459 0.56567 0.99386 1.08969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-6.01915388D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.88952 -0.11048 Iteration 1 RMS(Cart)= 0.00440032 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77643 0.00007 0.00051 -0.00010 0.00041 2.77684 R2 2.77883 0.00005 0.00060 -0.00014 0.00046 2.77929 R3 2.10155 0.00007 0.00057 0.00019 0.00076 2.10231 R4 3.04852 -0.00028 -0.00393 -0.00166 -0.00559 3.04293 R5 2.59253 0.00004 0.00048 -0.00013 0.00035 2.59288 R6 2.05178 -0.00000 -0.00016 0.00014 -0.00002 2.05176 R7 2.66597 -0.00002 -0.00070 0.00016 -0.00054 2.66543 R8 2.05059 0.00000 0.00005 -0.00004 0.00001 2.05060 R9 2.68410 0.00002 0.00103 -0.00052 0.00051 2.68461 R10 2.05484 0.00008 0.00112 -0.00069 0.00044 2.05527 R11 2.59599 -0.00005 0.00033 -0.00058 -0.00025 2.59574 R12 3.25973 -0.00010 -0.00167 0.00077 -0.00090 3.25883 R13 2.05172 0.00000 -0.00017 0.00014 -0.00003 2.05169 R14 2.28332 0.00019 -0.00025 0.00055 0.00029 2.28362 R15 2.28400 0.00022 -0.00031 0.00062 0.00031 2.28431 A1 2.06430 -0.00004 -0.00028 0.00001 -0.00027 2.06403 A2 1.85379 -0.00003 -0.00311 -0.00036 -0.00347 1.85032 A3 1.96439 0.00000 0.00096 -0.00011 0.00084 1.96523 A4 1.85845 -0.00003 -0.00241 -0.00030 -0.00272 1.85573 A5 1.96334 0.00007 0.00290 -0.00008 0.00281 1.96615 A6 1.71774 0.00005 0.00138 0.00098 0.00237 1.72010 A7 2.08871 0.00001 0.00004 -0.00015 -0.00010 2.08861 A8 2.06058 -0.00003 -0.00036 -0.00006 -0.00042 2.06016 A9 2.13345 0.00001 0.00031 0.00018 0.00049 2.13394 A10 2.08970 0.00000 -0.00011 -0.00001 -0.00013 2.08957 A11 2.10896 -0.00001 -0.00001 -0.00014 -0.00015 2.10882 A12 2.08381 0.00001 0.00011 0.00015 0.00026 2.08407 A13 2.14018 -0.00002 0.00072 -0.00035 0.00037 2.14056 A14 2.08034 0.00001 0.00010 -0.00001 0.00009 2.08044 A15 2.06224 0.00001 -0.00084 0.00037 -0.00047 2.06177 A16 2.08222 0.00004 -0.00087 0.00059 -0.00028 2.08194 A17 2.08318 -0.00002 0.00001 -0.00015 -0.00014 2.08303 A18 2.11704 -0.00002 0.00087 -0.00045 0.00042 2.11745 A19 2.09026 0.00001 0.00049 -0.00041 0.00009 2.09035 A20 2.06597 -0.00002 -0.00051 0.00013 -0.00038 2.06559 A21 2.12647 0.00001 -0.00000 0.00026 0.00025 2.12673 A22 2.00764 0.00015 0.00164 -0.00034 0.00130 2.00893 A23 2.00395 0.00009 0.00071 -0.00043 0.00027 2.00422 A24 2.27047 -0.00025 -0.00237 0.00079 -0.00158 2.26890 D1 -0.15500 0.00003 -0.00002 -0.00230 -0.00232 -0.15732 D2 3.01789 0.00003 -0.00000 -0.00140 -0.00140 3.01649 D3 1.93008 -0.00007 -0.00578 -0.00296 -0.00873 1.92135 D4 -1.18022 -0.00007 -0.00576 -0.00206 -0.00782 -1.18804 D5 -2.49240 -0.00003 -0.00538 -0.00205 -0.00743 -2.49983 D6 0.68048 -0.00003 -0.00536 -0.00115 -0.00651 0.67397 D7 0.15769 -0.00003 -0.00004 0.00231 0.00228 0.15997 D8 -3.01670 -0.00003 -0.00082 0.00175 0.00093 -3.01577 D9 -1.92496 0.00007 0.00609 0.00301 0.00909 -1.91587 D10 1.18383 0.00007 0.00532 0.00244 0.00775 1.19158 D11 2.49556 0.00001 0.00448 0.00205 0.00654 2.50209 D12 -0.67884 0.00001 0.00371 0.00149 0.00519 -0.67365 D13 2.76008 0.00000 -0.00614 -0.00009 -0.00622 2.75386 D14 -0.42726 0.00000 -0.00675 0.00031 -0.00643 -0.43369 D15 0.37521 -0.00000 -0.00973 0.00010 -0.00963 0.36557 D16 -2.81214 -0.00001 -0.01034 0.00050 -0.00985 -2.82198 D17 -1.57641 -0.00001 -0.00864 -0.00003 -0.00868 -1.58508 D18 1.51943 -0.00001 -0.00925 0.00037 -0.00889 1.51054 D19 0.08536 -0.00001 0.00021 0.00107 0.00128 0.08664 D20 -3.09687 -0.00001 -0.00022 0.00098 0.00076 -3.09611 D21 -3.08888 -0.00001 0.00017 0.00013 0.00030 -3.08858 D22 0.01207 -0.00001 -0.00025 0.00004 -0.00021 0.01186 D23 -0.01508 -0.00000 -0.00027 0.00017 -0.00010 -0.01518 D24 3.09474 0.00000 -0.00068 0.00043 -0.00025 3.09449 D25 -3.11662 -0.00001 0.00015 0.00026 0.00042 -3.11621 D26 -0.00680 -0.00000 -0.00026 0.00053 0.00027 -0.00654 D27 0.01760 0.00001 0.00016 -0.00012 0.00003 0.01763 D28 3.11823 0.00001 0.00026 -0.00054 -0.00028 3.11795 D29 -3.09254 0.00000 0.00055 -0.00038 0.00017 -3.09237 D30 0.00810 -0.00000 0.00066 -0.00080 -0.00014 0.00796 D31 -0.09026 0.00000 -0.00001 -0.00114 -0.00115 -0.09141 D32 3.08531 0.00000 0.00080 -0.00055 0.00025 3.08556 D33 3.09311 0.00001 -0.00010 -0.00072 -0.00082 3.09229 D34 -0.01451 0.00001 0.00071 -0.00013 0.00058 -0.01393 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022200 0.001800 NO RMS Displacement 0.004401 0.001200 NO Predicted change in Energy=-3.007405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009549 0.026128 0.051122 2 6 0 -0.007355 0.019416 1.520451 3 6 0 1.176795 -0.004078 2.213182 4 6 0 2.398257 0.084438 1.513420 5 6 0 2.465113 0.180868 0.097640 6 6 0 1.300188 0.210351 -0.629602 7 1 0 1.301054 0.334748 -1.708161 8 17 0 4.003861 0.320322 -0.668323 9 1 0 3.330113 0.109607 2.073681 10 1 0 1.185998 -0.051775 3.297227 11 1 0 -0.971366 0.002608 2.019690 12 1 0 -0.371183 -0.970317 -0.264769 13 7 0 -1.158745 0.939072 -0.576989 14 8 0 -0.958883 1.322813 -1.705315 15 8 0 -2.122313 1.092397 0.136622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469442 0.000000 3 C 2.457210 1.372093 0.000000 4 C 2.801365 2.406501 1.410487 0.000000 5 C 2.460875 2.857194 2.483846 1.420634 0.000000 6 C 1.470738 2.523658 2.853529 2.411256 1.373609 7 H 2.204157 3.497900 3.937915 3.412491 2.153980 8 Cl 4.069236 4.579425 4.049767 2.719119 1.724497 9 H 3.888941 3.384213 2.160825 1.087603 2.158250 10 H 3.453593 2.141517 1.085133 2.161040 3.453639 11 H 2.199548 1.085744 2.156868 3.408426 3.941503 12 H 1.112495 2.073391 3.077352 3.456047 3.082392 13 N 1.610248 2.563342 3.758900 4.213369 3.763289 14 O 2.388372 3.606912 4.655789 4.812922 4.034654 15 O 2.385178 2.745781 4.049502 4.831884 4.677273 6 7 8 9 10 6 C 0.000000 7 H 1.085710 0.000000 8 Cl 2.706186 2.895970 0.000000 9 H 3.382083 4.297686 2.831417 0.000000 10 H 3.937224 5.021608 4.878975 2.473932 0.000000 11 H 3.495978 4.378480 5.663855 4.303149 2.507843 12 H 2.078596 2.565726 4.579259 4.509343 3.994540 13 N 2.565180 2.774052 5.200355 5.278628 4.635639 14 O 2.738271 2.466494 5.168091 5.843643 5.613861 15 O 3.616436 3.961905 6.226881 5.869158 4.716298 11 12 13 14 15 11 H 0.000000 12 H 2.554517 0.000000 13 N 2.766735 2.088899 0.000000 14 O 3.952058 2.771102 1.208437 0.000000 15 O 2.461354 2.735390 1.208806 2.190751 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965161 0.131613 0.506866 2 6 0 -0.932321 1.561239 0.168710 3 6 0 0.266927 2.164804 -0.114400 4 6 0 1.442246 1.387887 -0.181475 5 6 0 1.448863 -0.013494 0.051527 6 6 0 0.266729 -0.653163 0.334693 7 1 0 0.215465 -1.729301 0.469098 8 17 0 2.929634 -0.886403 -0.087185 9 1 0 2.380739 1.867513 -0.449933 10 1 0 0.318255 3.228013 -0.325272 11 1 0 -1.868654 2.110710 0.183002 12 1 0 -1.221709 0.077757 1.588036 13 7 0 -2.263611 -0.614555 -0.084879 14 8 0 -2.153499 -1.811154 -0.212740 15 8 0 -3.214787 0.103996 -0.285279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1839661 0.7153298 0.5515429 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.7963807010 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000041 -0.000039 0.000072 Ang= -0.01 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -896.605583199 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0061 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 -0.000150912 0.000121678 -0.000046029 2 6 0.000051885 -0.000006595 0.000082889 3 6 -0.000150148 -0.000018276 -0.000028893 4 6 0.000256896 0.000034251 -0.000066667 5 6 -0.000151230 -0.000050872 0.000220738 6 6 -0.000034036 0.000022948 -0.000128186 7 1 -0.000000150 0.000030480 -0.000016897 8 17 0.000069086 0.000009058 -0.000064799 9 1 -0.000076371 -0.000018207 -0.000019153 10 1 0.000000152 0.000001859 -0.000002726 11 1 -0.000014881 0.000011554 0.000003148 12 1 0.000057042 -0.000037379 0.000020732 13 7 0.000353365 -0.000285465 0.000086284 14 8 0.000086897 0.000111732 -0.000299648 15 8 -0.000297595 0.000073232 0.000259207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353365 RMS 0.000128576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398635 RMS 0.000072045 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 DE= -3.86D-06 DEPred=-3.01D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.2000D+00 9.3131D-02 Trust test= 1.28D+00 RLast= 3.10D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00201 0.00589 0.01607 0.01713 0.01759 Eigenvalues --- 0.01964 0.01973 0.02209 0.02250 0.02960 Eigenvalues --- 0.05631 0.07100 0.07740 0.15385 0.15950 Eigenvalues --- 0.16013 0.16045 0.16625 0.19303 0.20765 Eigenvalues --- 0.21773 0.23337 0.25100 0.25175 0.31867 Eigenvalues --- 0.32611 0.33585 0.34974 0.35227 0.35425 Eigenvalues --- 0.35484 0.36766 0.39245 0.42091 0.46986 Eigenvalues --- 0.50692 0.56241 0.99390 1.16702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.62951555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90106 -2.00000 0.90717 0.19177 Iteration 1 RMS(Cart)= 0.00222967 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77684 0.00003 0.00014 0.00016 0.00029 2.77714 R2 2.77929 -0.00001 0.00009 0.00013 0.00022 2.77951 R3 2.10231 0.00001 0.00032 0.00004 0.00036 2.10267 R4 3.04293 -0.00018 -0.00215 -0.00157 -0.00371 3.03921 R5 2.59288 -0.00006 0.00002 -0.00006 -0.00003 2.59285 R6 2.05176 0.00001 0.00005 -0.00002 0.00003 2.05179 R7 2.66543 0.00011 -0.00005 0.00017 0.00012 2.66555 R8 2.05060 -0.00000 -0.00002 0.00002 -0.00000 2.05060 R9 2.68461 -0.00007 -0.00023 0.00016 -0.00007 2.68454 R10 2.05527 -0.00008 -0.00023 0.00005 -0.00018 2.05509 R11 2.59574 0.00004 -0.00044 0.00042 -0.00002 2.59572 R12 3.25883 0.00009 0.00020 0.00000 0.00020 3.25903 R13 2.05169 0.00002 0.00006 -0.00003 0.00004 2.05173 R14 2.28362 0.00033 0.00045 0.00009 0.00055 2.28416 R15 2.28431 0.00040 0.00052 0.00013 0.00065 2.28497 A1 2.06403 0.00003 -0.00022 0.00024 0.00002 2.06405 A2 1.85032 -0.00002 -0.00131 -0.00060 -0.00191 1.84841 A3 1.96523 0.00003 0.00036 0.00044 0.00080 1.96603 A4 1.85573 -0.00001 -0.00109 -0.00055 -0.00164 1.85409 A5 1.96615 -0.00006 0.00088 -0.00003 0.00084 1.96699 A6 1.72010 0.00004 0.00131 0.00038 0.00169 1.72179 A7 2.08861 -0.00001 -0.00002 -0.00018 -0.00021 2.08841 A8 2.06016 0.00000 -0.00019 0.00004 -0.00015 2.06001 A9 2.13394 0.00001 0.00019 0.00014 0.00034 2.13428 A10 2.08957 0.00002 -0.00003 0.00012 0.00009 2.08967 A11 2.10882 -0.00001 -0.00011 -0.00003 -0.00014 2.10867 A12 2.08407 -0.00001 0.00013 -0.00009 0.00004 2.08411 A13 2.14056 -0.00006 -0.00018 0.00004 -0.00015 2.14041 A14 2.08044 0.00000 0.00002 -0.00005 -0.00003 2.08041 A15 2.06177 0.00006 0.00016 0.00002 0.00017 2.06194 A16 2.08194 0.00007 0.00036 -0.00006 0.00029 2.08223 A17 2.08303 0.00001 -0.00016 0.00012 -0.00004 2.08299 A18 2.11745 -0.00008 -0.00021 -0.00005 -0.00027 2.11719 A19 2.09035 -0.00006 -0.00017 -0.00020 -0.00037 2.08998 A20 2.06559 0.00003 -0.00004 0.00010 0.00006 2.06565 A21 2.12673 0.00003 0.00019 0.00010 0.00029 2.12702 A22 2.00893 -0.00003 0.00058 -0.00020 0.00038 2.00931 A23 2.00422 0.00000 0.00027 -0.00006 0.00020 2.00442 A24 2.26890 0.00003 -0.00086 0.00031 -0.00055 2.26835 D1 -0.15732 -0.00001 -0.00184 -0.00031 -0.00215 -0.15947 D2 3.01649 -0.00001 -0.00115 -0.00029 -0.00144 3.01505 D3 1.92135 -0.00003 -0.00441 -0.00134 -0.00575 1.91560 D4 -1.18804 -0.00003 -0.00371 -0.00132 -0.00503 -1.19307 D5 -2.49983 0.00002 -0.00341 -0.00103 -0.00444 -2.50427 D6 0.67397 0.00002 -0.00272 -0.00101 -0.00372 0.67025 D7 0.15997 0.00001 0.00190 0.00038 0.00228 0.16225 D8 -3.01577 0.00001 0.00124 0.00036 0.00160 -3.01417 D9 -1.91587 0.00003 0.00458 0.00144 0.00602 -1.90985 D10 1.19158 0.00002 0.00392 0.00142 0.00534 1.19692 D11 2.50209 0.00002 0.00325 0.00129 0.00455 2.50664 D12 -0.67365 0.00002 0.00259 0.00128 0.00387 -0.66978 D13 2.75386 -0.00001 -0.00149 0.00158 0.00009 2.75395 D14 -0.43369 0.00003 -0.00181 0.00251 0.00069 -0.43300 D15 0.36557 -0.00002 -0.00247 0.00080 -0.00168 0.36390 D16 -2.82198 0.00001 -0.00280 0.00172 -0.00107 -2.82306 D17 -1.58508 -0.00001 -0.00219 0.00124 -0.00095 -1.58604 D18 1.51054 0.00003 -0.00251 0.00216 -0.00035 1.51019 D19 0.08664 0.00000 0.00084 -0.00000 0.00084 0.08748 D20 -3.09611 0.00000 0.00063 -0.00003 0.00060 -3.09551 D21 -3.08858 0.00000 0.00011 -0.00003 0.00008 -3.08849 D22 0.01186 0.00000 -0.00010 -0.00006 -0.00016 0.01170 D23 -0.01518 0.00000 0.00016 0.00024 0.00039 -0.01479 D24 3.09449 0.00001 0.00004 0.00041 0.00044 3.09493 D25 -3.11621 0.00000 0.00037 0.00026 0.00064 -3.11557 D26 -0.00654 0.00001 0.00025 0.00043 0.00068 -0.00585 D27 0.01763 -0.00000 -0.00008 -0.00017 -0.00025 0.01738 D28 3.11795 -0.00000 -0.00061 0.00003 -0.00058 3.11737 D29 -3.09237 -0.00001 0.00004 -0.00034 -0.00030 -3.09266 D30 0.00796 -0.00001 -0.00049 -0.00014 -0.00062 0.00734 D31 -0.09141 -0.00000 -0.00098 -0.00013 -0.00110 -0.09251 D32 3.08556 -0.00000 -0.00029 -0.00011 -0.00040 3.08516 D33 3.09229 -0.00000 -0.00044 -0.00034 -0.00078 3.09151 D34 -0.01393 -0.00000 0.00025 -0.00032 -0.00007 -0.01400 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.007315 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-7.068401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009462 0.028374 0.051195 2 6 0 -0.007461 0.021735 1.520679 3 6 0 1.176764 -0.004122 2.213160 4 6 0 2.398354 0.082941 1.513313 5 6 0 2.465006 0.180721 0.097654 6 6 0 1.300171 0.212759 -0.629603 7 1 0 1.300951 0.338618 -1.708012 8 17 0 4.003872 0.319103 -0.668501 9 1 0 3.330225 0.105809 2.073459 10 1 0 1.185938 -0.052370 3.297180 11 1 0 -0.971586 0.006194 2.019776 12 1 0 -0.367830 -0.970242 -0.262628 13 7 0 -1.159196 0.937021 -0.577434 14 8 0 -0.959922 1.320833 -1.706151 15 8 0 -2.123662 1.089221 0.135790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469597 0.000000 3 C 2.457183 1.372075 0.000000 4 C 2.801353 2.406606 1.410549 0.000000 5 C 2.460704 2.857162 2.483768 1.420597 0.000000 6 C 1.470855 2.523907 2.853694 2.411421 1.373597 7 H 2.204315 3.498114 3.938081 3.412712 2.154155 8 Cl 4.069128 4.579490 4.049813 2.719149 1.724602 9 H 3.888833 3.384196 2.160786 1.087506 2.158246 10 H 3.453555 2.141413 1.085132 2.161121 3.453595 11 H 2.199604 1.085760 2.157061 3.408649 3.941469 12 H 1.112684 2.072213 3.073872 3.451802 3.078876 13 N 1.608283 2.562484 3.758973 4.213887 3.763320 14 O 2.387136 3.606559 4.656386 4.814078 4.035306 15 O 2.383856 2.745132 4.050146 4.833095 4.677895 6 7 8 9 10 6 C 0.000000 7 H 1.085729 0.000000 8 Cl 2.706071 2.895988 0.000000 9 H 3.382175 4.297869 2.831544 0.000000 10 H 3.937381 5.021758 4.879075 2.473960 0.000000 11 H 3.496106 4.378508 5.663914 4.303299 2.508007 12 H 2.077592 2.566530 4.575906 4.504531 3.991105 13 N 2.564325 2.772835 5.200710 5.279494 4.635859 14 O 2.737663 2.465014 5.169084 5.845263 5.614599 15 O 3.616164 3.961185 6.227892 5.870822 4.717104 11 12 13 14 15 11 H 0.000000 12 H 2.554861 0.000000 13 N 2.765346 2.088783 0.000000 14 O 3.951069 2.771886 1.208728 0.000000 15 O 2.459600 2.735520 1.209152 2.191046 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965399 0.131115 0.504060 2 6 0 -0.932385 1.561024 0.166441 3 6 0 0.267343 2.164879 -0.113921 4 6 0 1.442899 1.388105 -0.179790 5 6 0 1.448959 -0.013560 0.051282 6 6 0 0.266473 -0.653832 0.331544 7 1 0 0.214802 -1.730208 0.464026 8 17 0 2.929903 -0.886516 -0.086570 9 1 0 2.381792 1.868164 -0.445672 10 1 0 0.318856 3.228279 -0.323771 11 1 0 -1.868942 2.110168 0.179686 12 1 0 -1.218325 0.079094 1.586367 13 7 0 -2.263669 -0.614142 -0.083871 14 8 0 -2.154277 -1.811054 -0.212157 15 8 0 -3.215497 0.104541 -0.282784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1850311 0.7152368 0.5514044 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8123904297 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000013 0.000048 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.605584542 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0061 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 -0.000061224 0.000019484 0.000016361 2 6 0.000047023 0.000004765 0.000043694 3 6 -0.000104101 -0.000002657 -0.000018640 4 6 0.000103361 0.000013150 -0.000071569 5 6 -0.000034691 -0.000030623 0.000155884 6 6 -0.000056468 0.000026568 -0.000085384 7 1 -0.000002489 0.000010323 -0.000001839 8 17 0.000042464 0.000007162 -0.000041286 9 1 -0.000015746 -0.000006070 0.000004364 10 1 0.000010420 -0.000002619 0.000000350 11 1 0.000000973 -0.000004584 0.000001366 12 1 0.000018445 -0.000010191 -0.000006163 13 7 0.000125290 -0.000086546 0.000042393 14 8 0.000025552 0.000027947 -0.000105289 15 8 -0.000098808 0.000033892 0.000065759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155884 RMS 0.000053888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120977 RMS 0.000029073 Search for a local minimum. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 DE= -1.34D-06 DEPred=-7.07D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.2000D+00 4.6868D-02 Trust test= 1.90D+00 RLast= 1.56D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00233 0.00440 0.01607 0.01712 0.01753 Eigenvalues --- 0.01967 0.01974 0.02209 0.02251 0.03028 Eigenvalues --- 0.05539 0.07095 0.07728 0.15357 0.15926 Eigenvalues --- 0.15976 0.16058 0.16432 0.19292 0.20781 Eigenvalues --- 0.21430 0.22143 0.24924 0.25228 0.31918 Eigenvalues --- 0.32612 0.33496 0.34966 0.35224 0.35424 Eigenvalues --- 0.35477 0.36837 0.39184 0.42030 0.46783 Eigenvalues --- 0.50414 0.56137 0.99383 1.02301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-4.27436841D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.17532 -2.00000 1.33553 -0.51084 0.00000 Iteration 1 RMS(Cart)= 0.00180408 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 0.00002 0.00015 0.00000 0.00015 2.77728 R2 2.77951 -0.00001 0.00003 0.00002 0.00005 2.77957 R3 2.10267 0.00000 -0.00007 0.00019 0.00012 2.10279 R4 3.03921 -0.00005 -0.00060 -0.00072 -0.00132 3.03790 R5 2.59285 -0.00004 -0.00021 0.00004 -0.00017 2.59267 R6 2.05179 0.00000 0.00001 -0.00002 -0.00001 2.05178 R7 2.66555 0.00006 0.00042 -0.00014 0.00028 2.66583 R8 2.05060 0.00000 0.00000 0.00001 0.00001 2.05061 R9 2.68454 -0.00006 -0.00027 -0.00003 -0.00029 2.68425 R10 2.05509 -0.00001 -0.00029 0.00024 -0.00005 2.05504 R11 2.59572 0.00006 0.00025 -0.00001 0.00024 2.59597 R12 3.25903 0.00006 0.00057 -0.00025 0.00032 3.25934 R13 2.05173 0.00000 0.00002 -0.00002 -0.00000 2.05173 R14 2.28416 0.00011 0.00035 -0.00005 0.00030 2.28446 R15 2.28497 0.00012 0.00045 -0.00012 0.00033 2.28529 A1 2.06405 0.00001 0.00015 -0.00015 0.00000 2.06405 A2 1.84841 -0.00000 -0.00015 -0.00025 -0.00040 1.84801 A3 1.96603 0.00005 0.00052 0.00029 0.00081 1.96684 A4 1.85409 -0.00000 -0.00030 -0.00032 -0.00062 1.85347 A5 1.96699 -0.00006 -0.00060 0.00020 -0.00041 1.96658 A6 1.72179 0.00001 0.00037 0.00021 0.00058 1.72237 A7 2.08841 -0.00000 -0.00013 0.00002 -0.00012 2.08829 A8 2.06001 0.00000 0.00008 -0.00008 0.00000 2.06001 A9 2.13428 0.00000 0.00005 0.00004 0.00009 2.13437 A10 2.08967 0.00002 0.00019 -0.00004 0.00016 2.08983 A11 2.10867 0.00000 -0.00005 0.00009 0.00004 2.10871 A12 2.08411 -0.00002 -0.00014 -0.00005 -0.00019 2.08392 A13 2.14041 -0.00002 -0.00032 0.00012 -0.00020 2.14021 A14 2.08041 -0.00000 -0.00008 0.00001 -0.00007 2.08034 A15 2.06194 0.00003 0.00040 -0.00013 0.00028 2.06221 A16 2.08223 0.00002 0.00039 -0.00017 0.00022 2.08245 A17 2.08299 0.00002 0.00007 0.00005 0.00012 2.08311 A18 2.11719 -0.00004 -0.00046 0.00011 -0.00035 2.11684 A19 2.08998 -0.00002 -0.00037 0.00015 -0.00023 2.08975 A20 2.06565 0.00001 0.00026 -0.00019 0.00006 2.06571 A21 2.12702 0.00001 0.00012 0.00004 0.00015 2.12717 A22 2.00931 -0.00003 -0.00014 0.00003 -0.00010 2.00921 A23 2.00442 0.00003 0.00028 0.00012 0.00040 2.00483 A24 2.26835 -0.00000 -0.00011 -0.00018 -0.00029 2.26805 D1 -0.15947 -0.00001 -0.00057 -0.00053 -0.00110 -0.16058 D2 3.01505 -0.00001 -0.00051 0.00022 -0.00029 3.01476 D3 1.91560 -0.00001 -0.00097 -0.00124 -0.00221 1.91338 D4 -1.19307 -0.00001 -0.00091 -0.00049 -0.00139 -1.19446 D5 -2.50427 0.00002 -0.00039 -0.00101 -0.00140 -2.50568 D6 0.67025 0.00002 -0.00033 -0.00025 -0.00059 0.66966 D7 0.16225 0.00000 0.00075 0.00046 0.00121 0.16346 D8 -3.01417 0.00000 0.00090 0.00007 0.00097 -3.01320 D9 -1.90985 0.00001 0.00107 0.00114 0.00221 -1.90764 D10 1.19692 0.00000 0.00122 0.00075 0.00197 1.19889 D11 2.50664 0.00002 0.00106 0.00097 0.00203 2.50867 D12 -0.66978 0.00002 0.00120 0.00059 0.00179 -0.66799 D13 2.75395 -0.00000 0.00383 0.00079 0.00462 2.75857 D14 -0.43300 0.00000 0.00445 0.00029 0.00474 -0.42826 D15 0.36390 -0.00000 0.00367 0.00051 0.00418 0.36808 D16 -2.82306 0.00000 0.00430 0.00001 0.00431 -2.81875 D17 -1.58604 0.00001 0.00402 0.00070 0.00472 -1.58132 D18 1.51019 0.00002 0.00464 0.00020 0.00484 1.51504 D19 0.08748 0.00000 -0.00006 0.00044 0.00038 0.08786 D20 -3.09551 0.00000 -0.00002 0.00059 0.00057 -3.09494 D21 -3.08849 0.00000 -0.00012 -0.00035 -0.00047 -3.08897 D22 0.01170 0.00000 -0.00009 -0.00020 -0.00029 0.01141 D23 -0.01479 -0.00000 0.00050 -0.00025 0.00025 -0.01454 D24 3.09493 0.00000 0.00053 -0.00024 0.00028 3.09521 D25 -3.11557 -0.00000 0.00046 -0.00039 0.00006 -3.11551 D26 -0.00585 0.00000 0.00049 -0.00039 0.00010 -0.00576 D27 0.01738 -0.00000 -0.00029 0.00016 -0.00013 0.01725 D28 3.11737 -0.00000 -0.00043 -0.00007 -0.00050 3.11687 D29 -3.09266 -0.00000 -0.00031 0.00015 -0.00015 -3.09282 D30 0.00734 -0.00000 -0.00045 -0.00008 -0.00053 0.00681 D31 -0.09251 -0.00000 -0.00034 -0.00028 -0.00061 -0.09313 D32 3.08516 0.00000 -0.00049 0.00013 -0.00036 3.08480 D33 3.09151 -0.00000 -0.00021 -0.00004 -0.00025 3.09127 D34 -0.01400 0.00000 -0.00035 0.00036 0.00001 -0.01399 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.009731 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-9.721731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009311 0.029098 0.051421 2 6 0 -0.007575 0.022236 1.520983 3 6 0 1.176655 -0.004527 2.213244 4 6 0 2.398430 0.082290 1.513391 5 6 0 2.464855 0.181019 0.097943 6 6 0 1.299949 0.214141 -0.629395 7 1 0 1.300643 0.341080 -1.707676 8 17 0 4.003672 0.319788 -0.668622 9 1 0 3.330249 0.104149 2.073612 10 1 0 1.185996 -0.053483 3.297235 11 1 0 -0.971677 0.006481 2.020101 12 1 0 -0.366518 -0.970229 -0.262116 13 7 0 -1.159104 0.936285 -0.577982 14 8 0 -0.961521 1.315683 -1.708654 15 8 0 -2.122278 1.092584 0.136393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469675 0.000000 3 C 2.457092 1.371984 0.000000 4 C 2.801441 2.406766 1.410696 0.000000 5 C 2.460679 2.857125 2.483623 1.420441 0.000000 6 C 1.470883 2.523999 2.853701 2.411551 1.373726 7 H 2.204380 3.498190 3.938074 3.412826 2.154361 8 Cl 4.069137 4.579629 4.049982 2.719263 1.724771 9 H 3.888896 3.384254 2.160850 1.087479 2.158259 10 H 3.453508 2.141358 1.085137 2.161141 3.453396 11 H 2.199671 1.085754 2.157025 3.408830 3.941435 12 H 1.112747 2.072020 3.072681 3.450385 3.077611 13 N 1.607586 2.562647 3.759234 4.214166 3.763029 14 O 2.386563 3.607434 4.657900 4.815818 4.036250 15 O 2.383673 2.744941 4.049681 4.832558 4.676989 6 7 8 9 10 6 C 0.000000 7 H 1.085728 0.000000 8 Cl 2.706070 2.895937 0.000000 9 H 3.382375 4.298090 2.831933 0.000000 10 H 3.937389 5.021749 4.879207 2.473848 0.000000 11 H 3.496175 4.378552 5.664053 4.303367 2.508031 12 H 2.077195 2.566828 4.574708 4.502888 3.989950 13 N 2.563411 2.771432 5.200244 5.279933 4.636426 14 O 2.737233 2.463177 5.169779 5.847448 5.616527 15 O 3.615209 3.960018 6.226759 5.870253 4.716892 11 12 13 14 15 11 H 0.000000 12 H 2.555131 0.000000 13 N 2.765809 2.088722 0.000000 14 O 3.951928 2.769819 1.208884 0.000000 15 O 2.460052 2.738010 1.209325 2.191194 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965566 0.131262 0.503275 2 6 0 -0.932169 1.561460 0.166579 3 6 0 0.267822 2.165220 -0.112414 4 6 0 1.443451 1.388293 -0.178328 5 6 0 1.448874 -0.013488 0.051094 6 6 0 0.266017 -0.653998 0.329877 7 1 0 0.213902 -1.730549 0.460745 8 17 0 2.929553 -0.887142 -0.087304 9 1 0 2.382551 1.868613 -0.442897 10 1 0 0.319820 3.228841 -0.321047 11 1 0 -1.868572 2.110846 0.180195 12 1 0 -1.217074 0.079087 1.585969 13 7 0 -2.263506 -0.613880 -0.083622 14 8 0 -2.155490 -1.811531 -0.207585 15 8 0 -3.214393 0.105186 -0.286658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1842389 0.7153679 0.5513930 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8123411353 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000003 0.000095 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.605584881 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0061 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 -0.000031799 0.000040674 0.000001052 2 6 0.000002689 -0.000028927 -0.000008514 3 6 0.000007015 -0.000000479 0.000005322 4 6 -0.000027563 -0.000001784 -0.000011364 5 6 0.000012580 0.000005992 -0.000024640 6 6 0.000034147 -0.000012921 0.000026596 7 1 -0.000005829 0.000001550 -0.000000589 8 17 -0.000008542 -0.000001656 0.000002901 9 1 0.000004764 0.000000558 -0.000001186 10 1 0.000000773 0.000001772 -0.000000821 11 1 0.000001595 0.000005636 0.000004766 12 1 0.000003699 -0.000004001 0.000002120 13 7 -0.000041204 0.000016495 0.000017393 14 8 -0.000003190 -0.000014749 0.000025846 15 8 0.000050864 -0.000008160 -0.000038881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050864 RMS 0.000018239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065417 RMS 0.000010426 Search for a local minimum. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 DE= -3.38D-07 DEPred=-9.72D-08 R= 3.48D+00 Trust test= 3.48D+00 RLast= 1.27D-02 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 0 -1 1 1 0 1 1 0 0 1 0 Eigenvalues --- 0.00162 0.00478 0.01594 0.01724 0.01753 Eigenvalues --- 0.01963 0.01967 0.02209 0.02250 0.02956 Eigenvalues --- 0.05610 0.06934 0.07715 0.15156 0.15526 Eigenvalues --- 0.15954 0.16025 0.16339 0.17065 0.20790 Eigenvalues --- 0.21562 0.22171 0.24625 0.25144 0.31822 Eigenvalues --- 0.32610 0.33550 0.35015 0.35256 0.35426 Eigenvalues --- 0.35505 0.37314 0.38871 0.41949 0.45193 Eigenvalues --- 0.49849 0.56104 0.99301 1.05106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-3.21464310D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13643 -0.10742 -0.02901 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00026782 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77728 -0.00000 0.00003 -0.00001 0.00001 2.77730 R2 2.77957 0.00001 0.00001 0.00004 0.00005 2.77962 R3 2.10279 0.00000 0.00003 0.00001 0.00003 2.10282 R4 3.03790 -0.00001 -0.00029 -0.00003 -0.00032 3.03758 R5 2.59267 -0.00000 -0.00002 0.00002 -0.00000 2.59267 R6 2.05178 0.00000 -0.00000 0.00000 0.00000 2.05178 R7 2.66583 -0.00000 0.00004 -0.00004 0.00001 2.66584 R8 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R9 2.68425 -0.00000 -0.00004 0.00003 -0.00001 2.68423 R10 2.05504 0.00000 -0.00001 0.00002 0.00001 2.05505 R11 2.59597 -0.00002 0.00003 -0.00006 -0.00003 2.59594 R12 3.25934 -0.00001 0.00005 -0.00007 -0.00002 3.25932 R13 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R14 2.28446 -0.00003 0.00006 -0.00004 0.00001 2.28447 R15 2.28529 -0.00007 0.00006 -0.00008 -0.00002 2.28527 A1 2.06405 -0.00001 0.00000 -0.00000 0.00000 2.06405 A2 1.84801 -0.00000 -0.00011 -0.00011 -0.00022 1.84779 A3 1.96684 0.00001 0.00013 0.00006 0.00020 1.96704 A4 1.85347 -0.00000 -0.00013 -0.00007 -0.00020 1.85327 A5 1.96658 -0.00000 -0.00003 0.00009 0.00006 1.96664 A6 1.72237 -0.00000 0.00013 -0.00002 0.00011 1.72249 A7 2.08829 -0.00000 -0.00002 -0.00000 -0.00003 2.08827 A8 2.06001 0.00001 -0.00000 0.00003 0.00002 2.06003 A9 2.13437 -0.00000 0.00002 -0.00002 0.00001 2.13437 A10 2.08983 -0.00000 0.00002 -0.00002 0.00000 2.08983 A11 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A12 2.08392 0.00000 -0.00002 0.00002 -0.00000 2.08392 A13 2.14021 0.00001 -0.00003 0.00008 0.00005 2.14026 A14 2.08034 -0.00000 -0.00001 -0.00001 -0.00002 2.08032 A15 2.06221 -0.00001 0.00004 -0.00007 -0.00003 2.06218 A16 2.08245 -0.00002 0.00004 -0.00009 -0.00005 2.08240 A17 2.08311 0.00001 0.00001 0.00002 0.00003 2.08315 A18 2.11684 0.00001 -0.00006 0.00007 0.00001 2.11685 A19 2.08975 0.00001 -0.00004 0.00007 0.00003 2.08978 A20 2.06571 -0.00001 0.00001 -0.00007 -0.00006 2.06565 A21 2.12717 -0.00000 0.00003 0.00000 0.00003 2.12720 A22 2.00921 -0.00001 -0.00000 -0.00001 -0.00002 2.00919 A23 2.00483 0.00001 0.00006 -0.00002 0.00005 2.00487 A24 2.26805 0.00000 -0.00006 0.00003 -0.00003 2.26802 D1 -0.16058 0.00001 -0.00021 0.00029 0.00007 -0.16050 D2 3.01476 0.00000 -0.00008 -0.00002 -0.00010 3.01466 D3 1.91338 0.00000 -0.00047 0.00012 -0.00035 1.91303 D4 -1.19446 -0.00001 -0.00034 -0.00019 -0.00053 -1.19499 D5 -2.50568 0.00000 -0.00032 0.00007 -0.00025 -2.50593 D6 0.66966 -0.00000 -0.00019 -0.00024 -0.00043 0.66923 D7 0.16346 -0.00001 0.00023 -0.00027 -0.00003 0.16343 D8 -3.01320 -0.00001 0.00018 -0.00016 0.00002 -3.01318 D9 -1.90764 0.00000 0.00048 -0.00008 0.00040 -1.90724 D10 1.19889 0.00000 0.00042 0.00003 0.00046 1.19935 D11 2.50867 0.00001 0.00041 -0.00006 0.00035 2.50902 D12 -0.66799 0.00001 0.00036 0.00005 0.00040 -0.66758 D13 2.75857 0.00000 0.00063 0.00017 0.00080 2.75937 D14 -0.42826 -0.00000 0.00067 0.00011 0.00078 -0.42748 D15 0.36808 0.00000 0.00052 0.00001 0.00053 0.36861 D16 -2.81875 -0.00000 0.00056 -0.00005 0.00051 -2.81824 D17 -1.58132 0.00000 0.00062 0.00006 0.00068 -1.58064 D18 1.51504 -0.00000 0.00065 0.00001 0.00066 1.51569 D19 0.08786 -0.00000 0.00008 -0.00013 -0.00005 0.08781 D20 -3.09494 -0.00000 0.00009 -0.00022 -0.00013 -3.09507 D21 -3.08897 0.00000 -0.00006 0.00019 0.00013 -3.08884 D22 0.01141 0.00000 -0.00004 0.00010 0.00006 0.01147 D23 -0.01454 -0.00000 0.00005 -0.00004 0.00000 -0.01453 D24 3.09521 -0.00000 0.00005 -0.00006 -0.00001 3.09520 D25 -3.11551 0.00000 0.00003 0.00005 0.00007 -3.11543 D26 -0.00576 0.00000 0.00003 0.00003 0.00006 -0.00570 D27 0.01725 0.00000 -0.00002 0.00005 0.00003 0.01727 D28 3.11687 0.00000 -0.00009 0.00008 -0.00000 3.11687 D29 -3.09282 0.00000 -0.00003 0.00007 0.00004 -3.09278 D30 0.00681 0.00000 -0.00009 0.00010 0.00001 0.00682 D31 -0.09313 0.00000 -0.00012 0.00011 -0.00001 -0.09314 D32 3.08480 0.00000 -0.00006 -0.00001 -0.00007 3.08474 D33 3.09127 0.00000 -0.00006 0.00008 0.00002 3.09129 D34 -0.01399 0.00000 -0.00000 -0.00003 -0.00003 -0.01402 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.601193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4697 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4709 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1127 -DE/DX = 0.0 ! ! R4 R(1,13) 1.6076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.372 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4204 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! ! R12 R(5,8) 1.7248 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2089 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2093 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2614 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.8829 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.6918 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.1959 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.6769 -DE/DX = 0.0 ! ! A6 A(12,1,13) 98.6848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6502 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.0299 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.2903 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7382 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8203 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3999 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6251 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1945 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1562 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3158 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3535 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2858 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.734 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.3565 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8778 -DE/DX = 0.0 ! ! A22 A(1,13,14) 115.1193 -DE/DX = 0.0 ! ! A23 A(1,13,15) 114.868 -DE/DX = 0.0 ! ! A24 A(14,13,15) 129.9498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -9.2004 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 172.733 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 109.6288 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -68.4378 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -143.5647 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 38.3686 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 9.3656 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.6435 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -109.2996 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 68.6913 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 143.7364 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -38.2727 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 158.0544 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -24.5375 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) 21.0895 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) -161.5025 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -90.6029 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 86.8052 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 5.034 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -177.3272 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -176.9848 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 0.654 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8329 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.3426 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.5054 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.3299 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.9881 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.5836 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -177.2054 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.3901 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -5.3359 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 176.7462 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 177.1165 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.8014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009311 0.029098 0.051421 2 6 0 -0.007575 0.022236 1.520983 3 6 0 1.176655 -0.004527 2.213244 4 6 0 2.398430 0.082290 1.513391 5 6 0 2.464855 0.181019 0.097943 6 6 0 1.299949 0.214141 -0.629395 7 1 0 1.300643 0.341080 -1.707676 8 17 0 4.003672 0.319788 -0.668622 9 1 0 3.330249 0.104149 2.073612 10 1 0 1.185996 -0.053483 3.297235 11 1 0 -0.971677 0.006481 2.020101 12 1 0 -0.366518 -0.970229 -0.262116 13 7 0 -1.159104 0.936285 -0.577982 14 8 0 -0.961521 1.315683 -1.708654 15 8 0 -2.122278 1.092584 0.136393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469675 0.000000 3 C 2.457092 1.371984 0.000000 4 C 2.801441 2.406766 1.410696 0.000000 5 C 2.460679 2.857125 2.483623 1.420441 0.000000 6 C 1.470883 2.523999 2.853701 2.411551 1.373726 7 H 2.204380 3.498190 3.938074 3.412826 2.154361 8 Cl 4.069137 4.579629 4.049982 2.719263 1.724771 9 H 3.888896 3.384254 2.160850 1.087479 2.158259 10 H 3.453508 2.141358 1.085137 2.161141 3.453396 11 H 2.199671 1.085754 2.157025 3.408830 3.941435 12 H 1.112747 2.072020 3.072681 3.450385 3.077611 13 N 1.607586 2.562647 3.759234 4.214166 3.763029 14 O 2.386563 3.607434 4.657900 4.815818 4.036250 15 O 2.383673 2.744941 4.049681 4.832558 4.676989 6 7 8 9 10 6 C 0.000000 7 H 1.085728 0.000000 8 Cl 2.706070 2.895937 0.000000 9 H 3.382375 4.298090 2.831933 0.000000 10 H 3.937389 5.021749 4.879207 2.473848 0.000000 11 H 3.496175 4.378552 5.664053 4.303367 2.508031 12 H 2.077195 2.566828 4.574708 4.502888 3.989950 13 N 2.563411 2.771432 5.200244 5.279933 4.636426 14 O 2.737233 2.463177 5.169779 5.847448 5.616527 15 O 3.615209 3.960018 6.226759 5.870253 4.716892 11 12 13 14 15 11 H 0.000000 12 H 2.555131 0.000000 13 N 2.765809 2.088722 0.000000 14 O 3.951928 2.769819 1.208884 0.000000 15 O 2.460052 2.738010 1.209325 2.191194 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965566 0.131262 0.503275 2 6 0 -0.932169 1.561460 0.166579 3 6 0 0.267822 2.165220 -0.112414 4 6 0 1.443451 1.388293 -0.178328 5 6 0 1.448874 -0.013488 0.051094 6 6 0 0.266017 -0.653998 0.329877 7 1 0 0.213902 -1.730549 0.460745 8 17 0 2.929553 -0.887142 -0.087304 9 1 0 2.382551 1.868613 -0.442897 10 1 0 0.319820 3.228841 -0.321047 11 1 0 -1.868572 2.110846 0.180195 12 1 0 -1.217074 0.079087 1.585969 13 7 0 -2.263506 -0.613880 -0.083622 14 8 0 -2.155490 -1.811531 -0.207585 15 8 0 -3.214393 0.105186 -0.286658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1842389 0.7153679 0.5513930 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.73271 -19.38524 -19.38496 -14.77436 -10.47593 Alpha occ. eigenvalues -- -10.47379 -10.46442 -10.45491 -10.45303 -10.42830 Alpha occ. eigenvalues -- -9.64872 -7.41354 -7.40265 -7.40200 -1.42951 Alpha occ. eigenvalues -- -1.26662 -1.11559 -1.05683 -1.00737 -0.96182 Alpha occ. eigenvalues -- -0.89642 -0.83219 -0.80784 -0.75412 -0.74398 Alpha occ. eigenvalues -- -0.72174 -0.70898 -0.68946 -0.68290 -0.65474 Alpha occ. eigenvalues -- -0.64341 -0.60417 -0.58517 -0.58035 -0.52639 Alpha occ. eigenvalues -- -0.50482 -0.49771 -0.49143 -0.48754 -0.45959 Alpha virt. eigenvalues -- -0.34522 -0.24647 -0.23102 -0.16114 -0.14479 Alpha virt. eigenvalues -- -0.09873 -0.06618 -0.05693 -0.02820 -0.02469 Alpha virt. eigenvalues -- -0.00300 0.02637 0.04149 0.07427 0.08068 Alpha virt. eigenvalues -- 0.10468 0.20062 0.21820 0.22372 0.24393 Alpha virt. eigenvalues -- 0.26767 0.27532 0.29119 0.30329 0.31843 Alpha virt. eigenvalues -- 0.34606 0.36021 0.36220 0.36995 0.38548 Alpha virt. eigenvalues -- 0.40484 0.41102 0.42343 0.43268 0.48049 Alpha virt. eigenvalues -- 0.51850 0.54156 0.55541 0.56181 0.59826 Alpha virt. eigenvalues -- 0.62391 0.63003 0.63324 0.64573 0.66441 Alpha virt. eigenvalues -- 0.68425 0.68686 0.69686 0.71836 0.73093 Alpha virt. eigenvalues -- 0.74321 0.76719 0.77076 0.78125 0.83653 Alpha virt. eigenvalues -- 0.85162 0.87193 0.89208 0.90603 0.92276 Alpha virt. eigenvalues -- 0.94448 0.97574 1.01544 1.08961 1.14598 Alpha virt. eigenvalues -- 1.17732 1.19737 1.22883 1.23520 1.23996 Alpha virt. eigenvalues -- 1.24706 1.30487 1.32171 1.33377 1.46632 Alpha virt. eigenvalues -- 1.47247 1.51744 1.51825 1.59495 1.61669 Alpha virt. eigenvalues -- 1.63166 1.68483 1.68787 1.73422 1.76767 Alpha virt. eigenvalues -- 1.77293 1.78671 1.80895 1.82583 1.83775 Alpha virt. eigenvalues -- 1.90837 1.94125 1.94483 1.98393 1.98829 Alpha virt. eigenvalues -- 2.01837 2.08262 2.15589 2.26175 2.29739 Alpha virt. eigenvalues -- 2.32956 2.34935 2.37148 2.38604 2.45935 Alpha virt. eigenvalues -- 2.49953 2.53621 2.55750 2.65848 2.68113 Alpha virt. eigenvalues -- 2.71880 2.79020 2.86532 3.05940 3.48290 Alpha virt. eigenvalues -- 3.63829 3.71920 3.81780 3.87626 3.94943 Alpha virt. eigenvalues -- 4.04132 4.13722 4.19032 4.43668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394328 0.350155 -0.034566 -0.034420 -0.020816 0.323110 2 C 0.350155 4.959772 0.534336 -0.017175 -0.020685 -0.057300 3 C -0.034566 0.534336 4.845763 0.464833 -0.035102 -0.015834 4 C -0.034420 -0.017175 0.464833 4.982783 0.444865 -0.043153 5 C -0.020816 -0.020685 -0.035102 0.444865 4.944759 0.490018 6 C 0.323110 -0.057300 -0.015834 -0.043153 0.490018 5.103369 7 H -0.031613 0.003023 0.000050 0.003823 -0.022095 0.352480 8 Cl 0.003768 0.000034 0.003959 -0.068503 0.295928 -0.074631 9 H 0.000198 0.004054 -0.030163 0.359387 -0.033685 0.004447 10 H 0.004279 -0.035902 0.373589 -0.034029 0.003769 -0.000091 11 H -0.034404 0.355003 -0.022331 0.003794 0.000122 0.003252 12 H 0.333488 -0.019956 -0.001289 0.000210 -0.001575 -0.020671 13 N 0.153798 -0.023071 0.001516 -0.000274 0.001367 -0.025442 14 O -0.107124 0.003552 0.000009 0.000005 0.001229 0.008440 15 O -0.106079 0.006835 0.001062 -0.000001 0.000020 0.004039 7 8 9 10 11 12 1 C -0.031613 0.003768 0.000198 0.004279 -0.034404 0.333488 2 C 0.003023 0.000034 0.004054 -0.035902 0.355003 -0.019956 3 C 0.000050 0.003959 -0.030163 0.373589 -0.022331 -0.001289 4 C 0.003823 -0.068503 0.359387 -0.034029 0.003794 0.000210 5 C -0.022095 0.295928 -0.033685 0.003769 0.000122 -0.001575 6 C 0.352480 -0.074631 0.004447 -0.000091 0.003252 -0.020671 7 H 0.413113 0.000029 -0.000097 0.000006 -0.000068 -0.000396 8 Cl 0.000029 16.682480 0.000573 -0.000072 0.000005 -0.000059 9 H -0.000097 0.000573 0.437051 -0.004097 -0.000089 0.000008 10 H 0.000006 -0.000072 -0.004097 0.452583 -0.003636 -0.000137 11 H -0.000068 0.000005 -0.000089 -0.003636 0.422168 -0.000261 12 H -0.000396 -0.000059 0.000008 -0.000137 -0.000261 0.410863 13 N -0.003730 -0.000022 0.000002 -0.000028 -0.003816 -0.020888 14 O 0.010729 0.000002 -0.000000 0.000001 0.000123 -0.001440 15 O 0.000129 0.000000 -0.000000 0.000004 0.010937 -0.001279 13 14 15 1 C 0.153798 -0.107124 -0.106079 2 C -0.023071 0.003552 0.006835 3 C 0.001516 0.000009 0.001062 4 C -0.000274 0.000005 -0.000001 5 C 0.001367 0.001229 0.000020 6 C -0.025442 0.008440 0.004039 7 H -0.003730 0.010729 0.000129 8 Cl -0.000022 0.000002 0.000000 9 H 0.000002 -0.000000 -0.000000 10 H -0.000028 0.000001 0.000004 11 H -0.003816 0.000123 0.010937 12 H -0.020888 -0.001440 -0.001279 13 N 5.798550 0.303512 0.298257 14 O 0.303512 8.147556 -0.084609 15 O 0.298257 -0.084609 8.153954 Mulliken charges: 1 1 C -0.194101 2 C -0.042675 3 C -0.085832 4 C -0.062145 5 C -0.048116 6 C -0.052033 7 H 0.274619 8 Cl 0.156509 9 H 0.262410 10 H 0.243761 11 H 0.269202 12 H 0.323383 13 N 0.520270 14 O -0.281984 15 O -0.283269 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129282 2 C 0.226528 3 C 0.157929 4 C 0.200265 5 C -0.048116 6 C 0.222585 8 Cl 0.156509 13 N 0.520270 14 O -0.281984 15 O -0.283269 Electronic spatial extent (au): = 1818.6630 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5224 Y= 4.5134 Z= 1.6136 Tot= 5.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0375 YY= -46.3560 ZZ= -57.9182 XY= -0.1741 XZ= -4.3155 YZ= -2.0492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0664 YY= 5.7479 ZZ= -5.8144 XY= -0.1741 XZ= -4.3155 YZ= -2.0492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4069 YYY= 24.8066 ZZZ= 1.8969 XYY= 6.2940 XXY= 6.2064 XXZ= 2.3897 XZZ= -9.2550 YZZ= -4.4817 YYZ= -2.7074 XYZ= -1.9028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1473.0608 YYYY= -480.2663 ZZZZ= -77.5940 XXXY= -11.4657 XXXZ= -22.6371 YYYX= -2.8489 YYYZ= -13.8685 ZZZX= -2.2026 ZZZY= 1.0700 XXYY= -316.3146 XXZZ= -261.3310 YYZZ= -112.8196 XXYZ= -3.4365 YYXZ= -6.7828 ZZXY= 3.8005 N-N= 5.688123411353D+02 E-N=-3.232917967147D+03 KE= 8.911923601818D+02 B after Tr= -0.208033 0.019430 0.023176 Rot= 0.999975 -0.000259 0.005708 0.004145 Ang= -0.81 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Cl,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 N,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 O,13,B14,1,A13,2,D12,0 Variables: B1=1.46967514 B2=1.3719843 B3=1.41069645 B4=1.4204414 B5=1.37372615 B6=1.0857276 B7=1.72477096 B8=1.08747948 B9=1.0851367 B10=1.08575385 B11=1.11274704 B12=1.60758593 B13=1.20888426 B14=1.20932483 A1=119.65024342 A2=119.73819439 A3=122.62506872 A4=119.31578394 A5=121.87778823 A6=119.35351099 A7=119.19451109 A8=120.82026485 A9=118.02989532 A10=105.88294084 A11=112.69182017 A12=115.11927736 A13=114.86804602 D1=5.03404906 D2=-0.83292044 D3=0.98810936 D4=176.74618739 D5=178.58360695 D6=177.34257089 D7=-177.32721923 D8=172.73299682 D9=109.62884676 D10=-143.56473221 D11=158.05441449 D12=-24.53754669 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H5O2NCl(+ 1) meta arenium nitration of chlorobenzene\\1,1\C,0.0093113601,0.02909 75125,0.0514206937\C,-0.0075746462,0.0222360534,1.5209828032\C,1.17665 48207,-0.0045266805,2.2132437633\C,2.3984296261,0.0822903364,1.5133911 98\C,2.4648552661,0.1810192036,0.0979428491\C,1.2999491523,0.214141498 5,-0.6293948908\H,1.3006430577,0.3410804575,-1.707676133\Cl,4.00367173 29,0.3197879852,-0.668622201\H,3.3302486359,0.104149282,2.0736118069\H ,1.1859955561,-0.053482994,3.2972353118\H,-0.9716773822,0.0064811789,2 .0201011545\H,-0.3665183217,-0.9702287192,-0.2621157689\N,-1.159104258 ,0.9362850644,-0.5779823726\O,-0.9615214256,1.3156834342,-1.7086543174 \O,-2.1222784392,1.0925835518,0.1363934607\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-896.6055849\RMSD=5.324e-09\RMSF=1.824e-05\Dipole=0.405019 5,-1.0973679,1.5958163\Quadrupole=0.7594109,-5.2910745,4.5316637,2.464 0131,0.4079695,-0.5621806\PG=C01 [X(C6H5Cl1N1O2)]\\@ The archive entry for this job was punched. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 51 minutes 53.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:19:26 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.chk" ----------------------------------------------------- C6H5O2NCl(+1) meta arenium nitration of chlorobenzene ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0093113601,0.0290975125,0.0514206937 C,0,-0.0075746462,0.0222360534,1.5209828032 C,0,1.1766548207,-0.0045266805,2.2132437633 C,0,2.3984296261,0.0822903364,1.513391198 C,0,2.4648552661,0.1810192036,0.0979428491 C,0,1.2999491523,0.2141414985,-0.6293948908 H,0,1.3006430577,0.3410804575,-1.707676133 Cl,0,4.0036717329,0.3197879852,-0.668622201 H,0,3.3302486359,0.104149282,2.0736118069 H,0,1.1859955561,-0.053482994,3.2972353118 H,0,-0.9716773822,0.0064811789,2.0201011545 H,0,-0.3665183217,-0.9702287192,-0.2621157689 N,0,-1.159104258,0.9362850644,-0.5779823726 O,0,-0.9615214256,1.3156834342,-1.7086543174 O,0,-2.1222784392,1.0925835518,0.1363934607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4697 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4709 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1127 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.6076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.372 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0858 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4107 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4204 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3737 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.7248 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.2089 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.2093 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2614 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 105.8829 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 112.6918 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 106.1959 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 112.6769 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 98.6848 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6502 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 118.0299 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.2903 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.7382 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.8203 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.3999 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6251 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.1945 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.1562 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3158 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.3535 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2858 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.734 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.3565 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.8778 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 115.1193 calculate D2E/DX2 analytically ! ! A23 A(1,13,15) 114.868 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 129.9498 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -9.2004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 172.733 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 109.6288 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -68.4378 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -143.5647 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 38.3686 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 9.3656 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -172.6435 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -109.2996 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 68.6913 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,5) 143.7364 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -38.2727 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,14) 158.0544 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) -24.5375 calculate D2E/DX2 analytically ! ! D15 D(6,1,13,14) 21.0895 calculate D2E/DX2 analytically ! ! D16 D(6,1,13,15) -161.5025 calculate D2E/DX2 analytically ! ! D17 D(12,1,13,14) -90.6029 calculate D2E/DX2 analytically ! ! D18 D(12,1,13,15) 86.8052 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 5.034 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -177.3272 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) -176.9848 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) 0.654 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.8329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 177.3426 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -178.5054 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.3299 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.9881 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 178.5836 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -177.2054 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.3901 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -5.3359 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 176.7462 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) 177.1165 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -0.8014 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 0.009311 0.029098 0.051421 2 6 0 -0.007575 0.022236 1.520983 3 6 0 1.176655 -0.004527 2.213244 4 6 0 2.398430 0.082290 1.513391 5 6 0 2.464855 0.181019 0.097943 6 6 0 1.299949 0.214141 -0.629395 7 1 0 1.300643 0.341080 -1.707676 8 17 0 4.003672 0.319788 -0.668622 9 1 0 3.330249 0.104149 2.073612 10 1 0 1.185996 -0.053483 3.297235 11 1 0 -0.971677 0.006481 2.020101 12 1 0 -0.366518 -0.970229 -0.262116 13 7 0 -1.159104 0.936285 -0.577982 14 8 0 -0.961521 1.315683 -1.708654 15 8 0 -2.122278 1.092584 0.136393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469675 0.000000 3 C 2.457092 1.371984 0.000000 4 C 2.801441 2.406766 1.410696 0.000000 5 C 2.460679 2.857125 2.483623 1.420441 0.000000 6 C 1.470883 2.523999 2.853701 2.411551 1.373726 7 H 2.204380 3.498190 3.938074 3.412826 2.154361 8 Cl 4.069137 4.579629 4.049982 2.719263 1.724771 9 H 3.888896 3.384254 2.160850 1.087479 2.158259 10 H 3.453508 2.141358 1.085137 2.161141 3.453396 11 H 2.199671 1.085754 2.157025 3.408830 3.941435 12 H 1.112747 2.072020 3.072681 3.450385 3.077611 13 N 1.607586 2.562647 3.759234 4.214166 3.763029 14 O 2.386563 3.607434 4.657900 4.815818 4.036250 15 O 2.383673 2.744941 4.049681 4.832558 4.676989 6 7 8 9 10 6 C 0.000000 7 H 1.085728 0.000000 8 Cl 2.706070 2.895937 0.000000 9 H 3.382375 4.298090 2.831933 0.000000 10 H 3.937389 5.021749 4.879207 2.473848 0.000000 11 H 3.496175 4.378552 5.664053 4.303367 2.508031 12 H 2.077195 2.566828 4.574708 4.502888 3.989950 13 N 2.563411 2.771432 5.200244 5.279933 4.636426 14 O 2.737233 2.463177 5.169779 5.847448 5.616527 15 O 3.615209 3.960018 6.226759 5.870253 4.716892 11 12 13 14 15 11 H 0.000000 12 H 2.555131 0.000000 13 N 2.765809 2.088722 0.000000 14 O 3.951928 2.769819 1.208884 0.000000 15 O 2.460052 2.738010 1.209325 2.191194 0.000000 Stoichiometry C6H5ClNO2(1+) Framework group C1[X(C6H5ClNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965566 0.131262 0.503275 2 6 0 -0.932169 1.561460 0.166579 3 6 0 0.267822 2.165220 -0.112414 4 6 0 1.443451 1.388293 -0.178328 5 6 0 1.448874 -0.013488 0.051094 6 6 0 0.266017 -0.653998 0.329877 7 1 0 0.213902 -1.730549 0.460745 8 17 0 2.929553 -0.887142 -0.087304 9 1 0 2.382551 1.868613 -0.442897 10 1 0 0.319820 3.228841 -0.321047 11 1 0 -1.868572 2.110846 0.180195 12 1 0 -1.217074 0.079087 1.585969 13 7 0 -2.263506 -0.613880 -0.083622 14 8 0 -2.155490 -1.811531 -0.207585 15 8 0 -3.214393 0.105186 -0.286658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1842389 0.7153679 0.5513930 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted cartesian basis functions of A symmetry. There are 164 symmetry adapted basis functions of A symmetry. 164 basis functions, 324 primitive gaussians, 164 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 568.8123411353 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 6.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Initial guess from the checkpoint file: "/scratch/webmo-13362/551925/Gau-11327.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) = -896.605584881 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 164 NOA= 40 NOB= 40 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=103427040. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.03D-14 2.08D-09 XBig12= 2.19D+02 8.92D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.03D-14 2.08D-09 XBig12= 5.76D+01 2.44D+00. 45 vectors produced by pass 2 Test12= 1.03D-14 2.08D-09 XBig12= 6.10D-01 1.57D-01. 45 vectors produced by pass 3 Test12= 1.03D-14 2.08D-09 XBig12= 3.76D-03 1.44D-02. 45 vectors produced by pass 4 Test12= 1.03D-14 2.08D-09 XBig12= 8.83D-06 4.46D-04. 44 vectors produced by pass 5 Test12= 1.03D-14 2.08D-09 XBig12= 1.41D-08 1.39D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 2.08D-09 XBig12= 1.21D-11 3.21D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 2.08D-09 XBig12= 1.06D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 280 with 48 vectors. Isotropic polarizability for W= 0.000000 88.68 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.73271 -19.38524 -19.38496 -14.77436 -10.47593 Alpha occ. eigenvalues -- -10.47379 -10.46442 -10.45491 -10.45303 -10.42830 Alpha occ. eigenvalues -- -9.64872 -7.41354 -7.40265 -7.40200 -1.42951 Alpha occ. eigenvalues -- -1.26662 -1.11559 -1.05683 -1.00737 -0.96182 Alpha occ. eigenvalues -- -0.89642 -0.83219 -0.80784 -0.75412 -0.74398 Alpha occ. eigenvalues -- -0.72174 -0.70898 -0.68946 -0.68290 -0.65474 Alpha occ. eigenvalues -- -0.64341 -0.60417 -0.58517 -0.58035 -0.52639 Alpha occ. eigenvalues -- -0.50482 -0.49771 -0.49143 -0.48754 -0.45959 Alpha virt. eigenvalues -- -0.34522 -0.24647 -0.23102 -0.16114 -0.14479 Alpha virt. eigenvalues -- -0.09873 -0.06618 -0.05693 -0.02820 -0.02469 Alpha virt. eigenvalues -- -0.00300 0.02637 0.04149 0.07427 0.08068 Alpha virt. eigenvalues -- 0.10468 0.20062 0.21820 0.22372 0.24393 Alpha virt. eigenvalues -- 0.26767 0.27532 0.29119 0.30329 0.31843 Alpha virt. eigenvalues -- 0.34606 0.36021 0.36220 0.36995 0.38548 Alpha virt. eigenvalues -- 0.40484 0.41102 0.42343 0.43268 0.48049 Alpha virt. eigenvalues -- 0.51850 0.54156 0.55541 0.56181 0.59826 Alpha virt. eigenvalues -- 0.62391 0.63003 0.63324 0.64573 0.66441 Alpha virt. eigenvalues -- 0.68425 0.68686 0.69686 0.71836 0.73093 Alpha virt. eigenvalues -- 0.74321 0.76719 0.77076 0.78125 0.83653 Alpha virt. eigenvalues -- 0.85162 0.87193 0.89208 0.90603 0.92276 Alpha virt. eigenvalues -- 0.94448 0.97574 1.01544 1.08961 1.14598 Alpha virt. eigenvalues -- 1.17732 1.19737 1.22883 1.23520 1.23996 Alpha virt. eigenvalues -- 1.24706 1.30487 1.32171 1.33377 1.46632 Alpha virt. eigenvalues -- 1.47247 1.51744 1.51825 1.59495 1.61669 Alpha virt. eigenvalues -- 1.63166 1.68483 1.68787 1.73422 1.76767 Alpha virt. eigenvalues -- 1.77293 1.78671 1.80895 1.82583 1.83775 Alpha virt. eigenvalues -- 1.90837 1.94125 1.94483 1.98393 1.98829 Alpha virt. eigenvalues -- 2.01837 2.08262 2.15589 2.26175 2.29739 Alpha virt. eigenvalues -- 2.32956 2.34935 2.37148 2.38604 2.45935 Alpha virt. eigenvalues -- 2.49953 2.53621 2.55750 2.65848 2.68113 Alpha virt. eigenvalues -- 2.71880 2.79020 2.86532 3.05940 3.48290 Alpha virt. eigenvalues -- 3.63829 3.71920 3.81780 3.87626 3.94943 Alpha virt. eigenvalues -- 4.04132 4.13722 4.19032 4.43668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394329 0.350155 -0.034566 -0.034420 -0.020816 0.323110 2 C 0.350155 4.959773 0.534336 -0.017175 -0.020685 -0.057300 3 C -0.034566 0.534336 4.845763 0.464833 -0.035102 -0.015834 4 C -0.034420 -0.017175 0.464833 4.982783 0.444865 -0.043153 5 C -0.020816 -0.020685 -0.035102 0.444865 4.944759 0.490018 6 C 0.323110 -0.057300 -0.015834 -0.043153 0.490018 5.103370 7 H -0.031613 0.003023 0.000050 0.003823 -0.022095 0.352480 8 Cl 0.003768 0.000034 0.003959 -0.068503 0.295928 -0.074631 9 H 0.000198 0.004054 -0.030163 0.359387 -0.033685 0.004447 10 H 0.004279 -0.035902 0.373589 -0.034029 0.003769 -0.000091 11 H -0.034404 0.355003 -0.022331 0.003794 0.000122 0.003252 12 H 0.333488 -0.019956 -0.001289 0.000210 -0.001575 -0.020671 13 N 0.153798 -0.023071 0.001516 -0.000274 0.001367 -0.025442 14 O -0.107124 0.003552 0.000009 0.000005 0.001229 0.008440 15 O -0.106079 0.006835 0.001062 -0.000001 0.000020 0.004039 7 8 9 10 11 12 1 C -0.031613 0.003768 0.000198 0.004279 -0.034404 0.333488 2 C 0.003023 0.000034 0.004054 -0.035902 0.355003 -0.019956 3 C 0.000050 0.003959 -0.030163 0.373589 -0.022331 -0.001289 4 C 0.003823 -0.068503 0.359387 -0.034029 0.003794 0.000210 5 C -0.022095 0.295928 -0.033685 0.003769 0.000122 -0.001575 6 C 0.352480 -0.074631 0.004447 -0.000091 0.003252 -0.020671 7 H 0.413113 0.000029 -0.000097 0.000006 -0.000068 -0.000396 8 Cl 0.000029 16.682480 0.000573 -0.000072 0.000005 -0.000059 9 H -0.000097 0.000573 0.437051 -0.004097 -0.000089 0.000008 10 H 0.000006 -0.000072 -0.004097 0.452583 -0.003636 -0.000137 11 H -0.000068 0.000005 -0.000089 -0.003636 0.422168 -0.000261 12 H -0.000396 -0.000059 0.000008 -0.000137 -0.000261 0.410863 13 N -0.003730 -0.000022 0.000002 -0.000028 -0.003816 -0.020888 14 O 0.010729 0.000002 -0.000000 0.000001 0.000123 -0.001440 15 O 0.000129 0.000000 -0.000000 0.000004 0.010937 -0.001279 13 14 15 1 C 0.153798 -0.107124 -0.106079 2 C -0.023071 0.003552 0.006835 3 C 0.001516 0.000009 0.001062 4 C -0.000274 0.000005 -0.000001 5 C 0.001367 0.001229 0.000020 6 C -0.025442 0.008440 0.004039 7 H -0.003730 0.010729 0.000129 8 Cl -0.000022 0.000002 0.000000 9 H 0.000002 -0.000000 -0.000000 10 H -0.000028 0.000001 0.000004 11 H -0.003816 0.000123 0.010937 12 H -0.020888 -0.001440 -0.001279 13 N 5.798550 0.303512 0.298257 14 O 0.303512 8.147556 -0.084609 15 O 0.298257 -0.084609 8.153955 Mulliken charges: 1 1 C -0.194102 2 C -0.042675 3 C -0.085831 4 C -0.062144 5 C -0.048116 6 C -0.052034 7 H 0.274619 8 Cl 0.156510 9 H 0.262410 10 H 0.243761 11 H 0.269202 12 H 0.323383 13 N 0.520271 14 O -0.281984 15 O -0.283269 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129281 2 C 0.226527 3 C 0.157930 4 C 0.200266 5 C -0.048116 6 C 0.222585 8 Cl 0.156510 13 N 0.520271 14 O -0.281984 15 O -0.283269 APT charges: 1 1 C -0.373261 2 C 0.143800 3 C -0.216234 4 C 0.336135 5 C 0.224088 6 C 0.033672 7 H 0.139265 8 Cl -0.180842 9 H 0.126160 10 H 0.107856 11 H 0.136485 12 H 0.239018 13 N 1.464912 14 O -0.581946 15 O -0.599109 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.134243 2 C 0.280285 3 C -0.108377 4 C 0.462295 5 C 0.224088 6 C 0.172937 8 Cl -0.180842 13 N 1.464912 14 O -0.581946 15 O -0.599109 Electronic spatial extent (au): = 1818.6630 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5224 Y= 4.5134 Z= 1.6136 Tot= 5.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0375 YY= -46.3560 ZZ= -57.9182 XY= -0.1741 XZ= -4.3155 YZ= -2.0492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0664 YY= 5.7479 ZZ= -5.8144 XY= -0.1741 XZ= -4.3155 YZ= -2.0492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4069 YYY= 24.8066 ZZZ= 1.8969 XYY= 6.2940 XXY= 6.2064 XXZ= 2.3897 XZZ= -9.2550 YZZ= -4.4817 YYZ= -2.7074 XYZ= -1.9028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1473.0608 YYYY= -480.2662 ZZZZ= -77.5940 XXXY= -11.4657 XXXZ= -22.6371 YYYX= -2.8489 YYYZ= -13.8685 ZZZX= -2.2026 ZZZY= 1.0700 XXYY= -316.3146 XXZZ= -261.3310 YYZZ= -112.8196 XXYZ= -3.4365 YYXZ= -6.7828 ZZXY= 3.8005 N-N= 5.688123411353D+02 E-N=-3.232917968539D+03 KE= 8.911923605155D+02 Exact polarizability: 128.722 -0.694 98.536 -3.727 -3.862 38.781 Approx polarizability: 221.240 -5.863 196.771 -8.396 -10.256 62.931 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7022 -0.0024 -0.0020 -0.0016 1.4482 3.7078 Low frequencies --- 41.6653 90.7485 140.6289 Diagonal vibrational polarizability: 50.0368291 20.5793991 17.7901792 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 -- 41.6645 90.7484 140.6289 Red. masses -- 13.3672 5.7118 6.0827 Frc consts -- 0.0137 0.0277 0.0709 IR Inten -- 0.7068 7.0689 6.0712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.06 0.27 -0.03 0.13 -0.09 2 6 0.00 -0.02 -0.14 -0.01 0.03 0.16 -0.00 0.10 -0.23 3 6 -0.00 -0.04 -0.20 -0.05 -0.01 -0.07 0.07 0.09 0.06 4 6 0.00 -0.03 -0.13 -0.07 -0.03 -0.16 0.08 0.09 0.26 5 6 0.01 -0.02 0.00 -0.04 0.00 0.06 -0.00 0.06 0.11 6 6 0.01 -0.00 0.03 0.00 0.06 0.34 -0.03 0.11 0.06 7 1 0.03 0.01 0.11 0.03 0.08 0.51 -0.07 0.12 0.07 8 17 0.03 -0.01 0.14 -0.08 -0.04 -0.07 -0.13 -0.11 -0.10 9 1 0.00 -0.05 -0.16 -0.11 -0.08 -0.40 0.14 0.10 0.49 10 1 -0.01 -0.06 -0.30 -0.07 -0.03 -0.20 0.12 0.10 0.08 11 1 -0.00 -0.03 -0.18 -0.00 0.05 0.19 -0.02 0.09 -0.46 12 1 0.01 0.08 -0.03 -0.23 0.01 0.20 -0.05 0.31 -0.09 13 7 -0.02 0.03 0.02 0.08 0.01 -0.04 0.06 -0.04 0.01 14 8 0.12 0.10 -0.54 0.18 0.03 -0.15 0.22 -0.03 0.03 15 8 -0.19 -0.03 0.60 0.08 -0.02 -0.14 -0.06 -0.18 0.05 4 5 6 A A A Frequencies -- 199.1098 289.4171 325.8164 Red. masses -- 5.4804 6.9213 7.1129 Frc consts -- 0.1280 0.3416 0.4449 IR Inten -- 1.7521 14.1838 7.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.05 0.03 -0.13 -0.02 -0.11 0.05 -0.02 2 6 -0.01 -0.12 -0.20 -0.14 -0.14 -0.10 -0.01 0.06 -0.03 3 6 -0.00 -0.09 -0.07 -0.22 -0.04 -0.09 0.07 -0.09 0.02 4 6 0.02 -0.05 0.19 -0.13 0.06 0.10 -0.08 -0.28 0.04 5 6 0.02 -0.06 0.19 -0.04 0.04 0.02 -0.17 -0.27 -0.00 6 6 0.04 -0.07 0.27 0.02 -0.08 -0.12 -0.22 -0.18 -0.07 7 1 0.07 -0.05 0.44 0.06 -0.10 -0.26 -0.43 -0.18 -0.14 8 17 0.09 0.10 -0.12 -0.12 -0.04 0.02 0.05 0.14 -0.02 9 1 0.05 -0.05 0.33 -0.14 0.15 0.25 -0.01 -0.40 0.08 10 1 -0.02 -0.11 -0.20 -0.31 -0.05 -0.18 0.25 -0.10 0.04 11 1 -0.05 -0.18 -0.49 -0.23 -0.29 -0.19 0.03 0.13 -0.03 12 1 -0.15 0.11 0.02 0.28 -0.05 0.06 0.03 0.18 0.03 13 7 -0.06 0.01 -0.01 0.24 0.07 0.09 0.08 0.14 0.06 14 8 -0.19 0.01 -0.04 0.09 0.05 -0.00 0.27 0.14 0.07 15 8 0.01 0.12 -0.00 0.33 0.21 0.06 -0.04 -0.02 -0.03 7 8 9 A A A Frequencies -- 368.7580 400.3873 458.4919 Red. masses -- 3.4473 7.8410 3.8576 Frc consts -- 0.2762 0.7406 0.4778 IR Inten -- 2.9934 1.5814 9.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.12 -0.09 0.06 -0.06 -0.03 -0.00 -0.19 2 6 0.03 -0.03 -0.13 -0.29 0.03 -0.07 -0.02 0.06 0.03 3 6 0.08 0.06 0.26 -0.24 0.01 0.19 -0.00 0.01 0.05 4 6 -0.03 -0.03 -0.15 -0.18 0.01 -0.04 -0.05 -0.06 -0.11 5 6 -0.07 -0.03 -0.14 0.11 -0.03 -0.08 0.06 0.04 0.41 6 6 0.01 -0.03 0.13 0.05 0.09 0.06 -0.02 0.00 -0.01 7 1 0.08 0.01 0.47 -0.00 0.12 0.30 -0.14 -0.04 -0.40 8 17 -0.06 0.04 0.03 0.25 -0.18 -0.01 -0.00 -0.00 -0.04 9 1 -0.04 -0.10 -0.32 -0.31 0.20 -0.15 -0.15 -0.16 -0.67 10 1 0.11 0.11 0.52 -0.19 0.03 0.31 0.03 0.00 -0.01 11 1 -0.01 -0.08 -0.32 -0.35 -0.07 -0.26 -0.00 0.09 0.17 12 1 -0.04 0.18 -0.11 -0.00 0.10 -0.04 -0.00 0.02 -0.17 13 7 0.06 -0.03 -0.02 -0.01 0.11 0.01 0.06 -0.01 -0.07 14 8 -0.04 -0.05 -0.00 0.08 0.11 0.04 -0.02 -0.03 0.03 15 8 0.09 0.04 0.05 -0.09 0.02 -0.03 0.04 0.01 0.06 10 11 12 A A A Frequencies -- 494.1355 576.3550 629.6362 Red. masses -- 6.0829 3.5392 6.3943 Frc consts -- 0.8751 0.6927 1.4936 IR Inten -- 1.8788 7.2941 4.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.18 0.06 -0.06 0.01 0.18 0.26 0.02 0.05 2 6 -0.10 0.26 0.00 -0.01 -0.05 -0.12 0.12 0.10 -0.04 3 6 -0.01 0.06 -0.07 0.05 -0.04 0.13 -0.03 0.41 -0.03 4 6 -0.05 -0.08 0.07 0.07 0.01 -0.07 -0.24 0.05 0.03 5 6 -0.06 -0.09 -0.08 0.03 0.05 0.07 -0.09 -0.06 0.07 6 6 -0.16 0.12 -0.01 -0.04 0.06 -0.11 0.05 -0.30 -0.00 7 1 -0.40 0.11 -0.13 -0.07 0.02 -0.44 -0.01 -0.31 -0.05 8 17 0.09 -0.02 -0.00 0.01 0.00 -0.00 0.03 -0.04 -0.00 9 1 0.01 -0.08 0.28 -0.01 -0.03 -0.44 -0.17 -0.15 -0.07 10 1 0.21 0.06 -0.03 -0.01 -0.06 0.00 0.01 0.39 -0.15 11 1 -0.00 0.41 0.23 -0.01 -0.04 -0.48 -0.08 -0.24 -0.08 12 1 -0.12 0.23 0.05 0.24 0.20 0.26 0.30 0.18 0.06 13 7 0.08 -0.18 0.04 -0.07 -0.04 0.26 -0.03 -0.01 0.10 14 8 -0.16 -0.20 -0.10 -0.01 0.00 -0.11 -0.06 0.01 -0.06 15 8 0.24 0.02 0.07 0.02 -0.01 -0.10 -0.04 -0.08 -0.06 13 14 15 A A A Frequencies -- 685.7790 731.5593 806.4224 Red. masses -- 2.1660 6.5381 4.4406 Frc consts -- 0.6002 2.0616 1.7015 IR Inten -- 71.3915 30.8836 213.7573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.17 0.32 0.20 0.03 -0.07 -0.03 0.09 2 6 -0.03 0.02 0.02 -0.17 0.12 0.00 0.00 -0.05 -0.08 3 6 -0.01 -0.04 -0.06 -0.05 -0.18 0.08 -0.01 -0.02 -0.03 4 6 0.00 -0.01 -0.02 -0.08 -0.22 0.06 0.04 0.04 -0.05 5 6 0.03 0.01 0.02 0.22 -0.11 -0.03 -0.02 0.02 -0.01 6 6 0.04 -0.01 0.05 0.21 0.07 -0.06 -0.01 -0.02 0.06 7 1 0.10 0.02 0.33 -0.00 0.10 0.08 -0.08 -0.07 -0.41 8 17 -0.01 0.01 -0.00 -0.12 0.06 0.01 0.01 -0.00 0.00 9 1 0.05 0.07 0.30 -0.20 -0.07 -0.07 0.08 0.09 0.15 10 1 0.07 0.03 0.33 0.26 -0.25 -0.15 -0.03 0.07 0.46 11 1 0.06 0.15 0.60 -0.26 -0.02 -0.29 0.07 0.05 0.41 12 1 0.35 0.24 -0.06 0.41 -0.10 0.03 -0.04 0.36 0.12 13 7 -0.05 -0.01 0.19 0.05 0.03 -0.02 0.27 0.15 -0.03 14 8 0.01 0.02 -0.06 -0.11 0.05 -0.02 -0.21 0.13 -0.01 15 8 0.00 -0.00 -0.07 -0.04 -0.11 -0.02 -0.01 -0.24 0.00 16 17 18 A A A Frequencies -- 814.0208 901.8759 921.6928 Red. masses -- 1.8495 1.7370 3.4364 Frc consts -- 0.7221 0.8324 1.7200 IR Inten -- 75.7804 15.5955 61.1663 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.09 -0.01 0.01 0.11 -0.19 -0.13 0.08 2 6 -0.01 -0.06 -0.13 -0.01 0.01 -0.04 -0.14 0.22 -0.05 3 6 -0.02 -0.02 -0.01 0.00 0.01 -0.02 0.03 0.05 -0.02 4 6 -0.04 -0.02 -0.03 -0.01 -0.02 -0.09 0.05 -0.01 -0.01 5 6 0.03 -0.01 0.01 -0.00 0.02 0.12 0.11 -0.01 -0.03 6 6 0.03 0.01 0.03 -0.04 -0.01 -0.15 0.18 -0.19 0.02 7 1 -0.09 -0.05 -0.49 0.14 0.09 0.66 0.50 -0.25 -0.26 8 17 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.01 9 1 -0.02 0.04 0.12 0.09 0.02 0.35 0.04 0.03 0.00 10 1 0.06 0.09 0.55 0.10 0.10 0.44 0.31 0.05 0.03 11 1 0.05 0.03 0.47 0.00 0.03 -0.08 -0.02 0.45 -0.09 12 1 -0.25 0.24 0.01 0.15 -0.29 0.11 -0.22 -0.20 0.05 13 7 -0.08 -0.04 -0.06 0.01 0.00 -0.05 0.00 0.01 0.00 14 8 0.06 -0.03 0.02 -0.00 -0.01 0.01 0.02 -0.02 0.01 15 8 -0.02 0.08 0.01 0.00 -0.00 0.01 -0.02 0.03 0.00 19 20 21 A A A Frequencies -- 999.6810 1015.5661 1041.9287 Red. masses -- 4.3766 1.3903 1.4178 Frc consts -- 2.5770 0.8449 0.9068 IR Inten -- 16.1393 12.1356 1.1608 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.13 0.01 -0.04 -0.01 0.05 -0.01 0.01 -0.01 2 6 -0.20 0.07 -0.01 0.03 -0.03 -0.09 0.01 -0.00 0.01 3 6 -0.03 -0.12 0.07 0.01 0.01 0.07 0.02 0.01 0.10 4 6 0.27 0.19 -0.05 -0.05 -0.01 0.06 -0.04 -0.02 -0.15 5 6 -0.11 0.02 0.03 0.02 0.01 -0.01 0.02 0.00 0.03 6 6 -0.08 -0.27 -0.01 0.01 0.01 -0.08 0.01 -0.01 0.02 7 1 -0.22 -0.24 0.30 0.24 0.06 0.35 -0.02 -0.03 -0.17 8 17 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.22 0.20 -0.24 -0.13 -0.03 -0.24 0.12 0.17 0.75 10 1 -0.30 -0.16 -0.19 -0.04 -0.10 -0.47 -0.09 -0.11 -0.51 11 1 -0.20 0.08 0.22 0.17 0.19 0.56 0.00 -0.02 -0.03 12 1 0.05 0.33 -0.00 -0.01 0.30 0.06 -0.07 0.19 -0.01 13 7 -0.01 -0.01 -0.04 0.01 0.00 -0.03 -0.00 -0.00 -0.00 14 8 0.01 -0.02 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 15 8 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1074.6770 1097.3093 1101.5871 Red. masses -- 1.3892 2.7911 1.4079 Frc consts -- 0.9453 1.9800 1.0066 IR Inten -- 9.6686 129.4948 68.9353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.09 0.03 -0.02 -0.03 -0.02 0.02 2 6 0.05 0.00 0.10 0.03 0.05 -0.05 0.01 0.02 0.03 3 6 -0.00 -0.06 -0.04 0.05 -0.17 0.03 0.02 -0.04 -0.01 4 6 -0.05 0.02 0.01 -0.13 0.00 0.01 -0.03 -0.00 0.01 5 6 0.03 0.01 0.01 -0.20 0.20 0.00 -0.05 0.06 -0.01 6 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 0.01 -0.00 0.04 7 1 0.22 -0.03 0.12 0.36 -0.06 -0.15 0.06 -0.03 -0.14 8 17 -0.00 -0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 -0.00 9 1 -0.15 0.17 -0.03 -0.19 0.09 0.05 -0.05 0.02 0.01 10 1 0.03 -0.02 0.21 0.32 -0.21 -0.02 0.11 -0.04 0.06 11 1 0.02 -0.05 -0.35 0.24 0.40 -0.07 0.03 0.05 -0.15 12 1 -0.43 0.71 -0.07 -0.21 -0.46 -0.13 0.84 0.36 0.26 13 7 0.00 -0.01 0.00 -0.02 -0.01 0.04 0.02 0.01 -0.08 14 8 -0.00 -0.01 -0.00 -0.01 0.05 -0.00 0.01 -0.07 0.01 15 8 0.01 -0.00 0.00 0.03 -0.04 -0.00 -0.05 0.04 0.01 25 26 27 A A A Frequencies -- 1141.5370 1212.7276 1313.6935 Red. masses -- 1.4148 1.1418 1.3681 Frc consts -- 1.0862 0.9894 1.3911 IR Inten -- 16.0661 1.2470 6.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.00 -0.05 0.01 -0.05 0.12 -0.01 2 6 0.09 -0.00 -0.02 -0.02 -0.00 -0.01 0.04 0.01 -0.02 3 6 -0.02 -0.04 0.01 0.07 -0.00 -0.01 0.01 -0.00 0.00 4 6 -0.05 0.07 -0.00 -0.02 0.05 -0.00 0.03 -0.01 -0.00 5 6 0.09 -0.07 -0.00 0.03 -0.01 -0.00 -0.02 -0.09 0.01 6 6 -0.00 -0.05 0.02 -0.04 -0.00 0.00 -0.04 -0.00 0.02 7 1 -0.43 -0.04 0.06 -0.26 0.01 0.07 0.69 -0.06 -0.18 8 17 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.25 0.45 -0.03 -0.25 0.47 -0.05 -0.20 0.41 -0.03 10 1 -0.27 -0.02 0.06 0.67 -0.05 -0.11 -0.20 0.01 0.03 11 1 0.37 0.45 -0.13 -0.22 -0.32 0.14 -0.14 -0.31 0.12 12 1 0.13 -0.24 0.02 -0.03 -0.03 0.01 0.16 -0.22 0.02 13 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 14 8 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1355.8956 1378.8362 1441.5859 Red. masses -- 3.0853 6.4070 2.6325 Frc consts -- 3.3419 7.1768 3.2233 IR Inten -- 12.1818 227.4466 68.8835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.25 -0.01 -0.14 0.10 -0.01 0.00 -0.12 0.02 2 6 0.06 -0.07 -0.01 -0.04 -0.11 0.03 0.09 0.19 -0.05 3 6 0.02 -0.04 0.01 -0.00 0.04 -0.00 0.00 -0.04 0.00 4 6 -0.06 -0.00 0.01 -0.02 0.03 -0.00 0.02 -0.16 0.03 5 6 0.06 0.16 -0.04 0.08 0.03 -0.02 0.07 0.18 -0.04 6 6 0.11 -0.14 -0.00 0.03 -0.08 0.01 -0.07 -0.04 0.01 7 1 -0.38 -0.12 0.08 -0.07 -0.10 -0.05 -0.26 -0.04 0.09 8 17 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 9 1 0.15 -0.43 0.03 0.14 -0.28 0.02 -0.20 0.21 -0.00 10 1 0.09 -0.05 -0.01 0.37 0.02 -0.07 -0.63 0.01 0.11 11 1 -0.18 -0.49 0.21 0.07 0.08 -0.06 -0.27 -0.43 0.11 12 1 -0.03 -0.33 -0.00 0.53 0.17 0.16 -0.01 0.08 0.03 13 7 0.06 0.04 0.03 -0.29 -0.16 -0.15 -0.05 -0.02 -0.02 14 8 -0.01 -0.09 -0.02 -0.00 0.30 0.04 0.01 0.05 0.01 15 8 -0.03 0.03 -0.01 0.28 -0.16 0.07 0.03 -0.02 0.01 31 32 33 A A A Frequencies -- 1485.4178 1565.9193 1623.1764 Red. masses -- 3.5953 3.1931 5.8520 Frc consts -- 4.6740 4.6132 9.0842 IR Inten -- 132.9568 75.2234 36.5649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.03 -0.06 0.01 0.08 0.04 -0.01 2 6 -0.10 0.05 -0.00 0.09 0.13 -0.04 -0.26 -0.19 0.07 3 6 0.30 -0.07 -0.04 -0.01 -0.15 0.03 0.35 0.10 -0.07 4 6 -0.12 0.12 0.00 -0.14 0.25 -0.02 -0.12 -0.05 0.03 5 6 -0.15 -0.12 0.04 0.16 -0.09 -0.01 0.24 0.14 -0.06 6 6 0.21 0.07 -0.04 -0.17 0.01 0.03 -0.27 -0.07 0.05 7 1 -0.32 0.13 0.04 0.31 -0.04 -0.05 0.36 -0.14 -0.06 8 17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.06 -0.03 0.01 0.35 -0.67 0.05 -0.14 -0.05 0.05 10 1 -0.69 0.01 0.10 0.07 -0.18 0.03 -0.42 0.18 0.03 11 1 -0.29 -0.24 0.12 -0.13 -0.26 0.07 0.05 0.40 -0.09 12 1 0.01 -0.02 0.03 0.03 -0.05 0.01 -0.01 -0.02 -0.01 13 7 -0.02 -0.03 -0.01 0.00 -0.01 -0.00 0.04 0.02 0.01 14 8 0.00 0.04 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 15 8 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.01 34 35 36 A A A Frequencies -- 1752.5986 2931.2913 3220.2322 Red. masses -- 14.2947 1.0771 1.0920 Frc consts -- 25.8697 5.4529 6.6721 IR Inten -- 221.1939 62.6526 5.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.02 0.01 -0.08 0.00 0.00 -0.00 2 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 3 6 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 4 6 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 5 6 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 8 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.01 -0.03 0.00 -0.00 -0.00 0.00 0.82 0.42 -0.23 10 1 -0.05 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.28 0.05 11 1 -0.07 -0.04 0.03 0.01 -0.00 0.00 -0.07 0.04 0.00 12 1 -0.04 0.05 -0.01 -0.24 -0.06 0.96 -0.00 -0.00 0.00 13 7 -0.40 0.72 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 8 0.04 -0.38 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 15 8 0.30 -0.23 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3234.0865 3239.6614 3244.5737 Red. masses -- 1.0910 1.0927 1.0975 Frc consts -- 6.7234 6.7567 6.8073 IR Inten -- 12.1444 30.8097 16.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.04 0.03 0.00 0.01 -0.00 -0.00 -0.06 0.03 0.00 3 6 -0.00 -0.07 0.01 -0.00 -0.01 0.00 0.01 0.05 -0.01 4 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.01 -0.09 0.01 -0.00 -0.01 0.00 7 1 -0.00 -0.04 0.01 0.04 0.97 -0.12 0.01 0.15 -0.02 8 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.23 0.12 -0.07 0.03 0.01 -0.01 -0.09 -0.04 0.02 10 1 0.03 0.75 -0.15 0.01 0.12 -0.02 -0.03 -0.55 0.11 11 1 0.50 -0.30 -0.01 -0.09 0.05 0.00 0.69 -0.41 -0.01 12 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Molecular mass: 158.00088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 826.256334 2522.815599 3273.057933 X 0.999963 0.007249 -0.004541 Y -0.007295 0.999920 -0.010311 Z 0.004466 0.010343 0.999937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10483 0.03433 0.02646 Rotational constants (GHZ): 2.18424 0.71537 0.55139 Zero-point vibrational energy 271244.2 (Joules/Mol) 64.82891 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.95 130.57 202.33 286.47 416.41 (Kelvin) 468.78 530.56 576.07 659.67 710.95 829.25 905.91 986.68 1052.55 1160.26 1171.19 1297.60 1326.11 1438.32 1461.17 1499.10 1546.22 1578.78 1584.94 1642.42 1744.84 1890.11 1950.83 1983.84 2074.12 2137.18 2253.01 2335.39 2521.60 4217.47 4633.20 4653.13 4661.15 4668.22 Zero-point correction= 0.103311 (Hartree/Particle) Thermal correction to Energy= 0.111985 Thermal correction to Enthalpy= 0.112929 Thermal correction to Gibbs Free Energy= 0.068170 Sum of electronic and zero-point Energies= -896.502273 Sum of electronic and thermal Energies= -896.493600 Sum of electronic and thermal Enthalpies= -896.492656 Sum of electronic and thermal Free Energies= -896.537415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.271 31.560 94.203 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.082 Rotational 0.889 2.981 30.302 Vibrational 68.494 25.599 22.820 Vibration 1 0.594 1.981 5.178 Vibration 2 0.602 1.956 3.644 Vibration 3 0.615 1.913 2.795 Vibration 4 0.637 1.841 2.141 Vibration 5 0.686 1.693 1.477 Vibration 6 0.710 1.624 1.281 Vibration 7 0.741 1.536 1.085 Vibration 8 0.766 1.469 0.961 Vibration 9 0.817 1.342 0.771 Vibration 10 0.850 1.263 0.673 Vibration 11 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.440654D-31 -31.355903 -72.199634 Total V=0 0.145888D+17 16.164020 37.219031 Vib (Bot) 0.603714D-45 -45.219168 -104.120983 Vib (Bot) 1 0.496528D+01 0.695943 1.602469 Vib (Bot) 2 0.226536D+01 0.355137 0.817734 Vib (Bot) 3 0.144566D+01 0.160065 0.368563 Vib (Bot) 4 0.100177D+01 0.000769 0.001771 Vib (Bot) 5 0.660962D+00 -0.179823 -0.414058 Vib (Bot) 6 0.574939D+00 -0.240378 -0.553492 Vib (Bot) 7 0.494126D+00 -0.306162 -0.704964 Vib (Bot) 8 0.445033D+00 -0.351608 -0.809607 Vib (Bot) 9 0.371435D+00 -0.430118 -0.990383 Vib (Bot) 10 0.334334D+00 -0.475819 -1.095615 Vib (Bot) 11 0.265353D+00 -0.576175 -1.326693 Vib (V=0) 0.199873D+03 2.300754 5.297682 Vib (V=0) 1 0.549039D+01 0.739603 1.702999 Vib (V=0) 2 0.281988D+01 0.450231 1.036696 Vib (V=0) 3 0.202968D+01 0.307427 0.707878 Vib (V=0) 4 0.161962D+01 0.209413 0.482192 Vib (V=0) 5 0.132878D+01 0.123452 0.284259 Vib (V=0) 6 0.126194D+01 0.101039 0.232651 Vib (V=0) 7 0.120297D+01 0.080253 0.184790 Vib (V=0) 8 0.116937D+01 0.067951 0.156464 Vib (V=0) 9 0.112287D+01 0.050328 0.115885 Vib (V=0) 10 0.110148D+01 0.041977 0.096656 Vib (V=0) 11 0.106605D+01 0.027778 0.063960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.780626D+08 7.892443 18.173022 Rotational 0.935024D+06 5.970823 13.748327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031826 0.000040707 0.000000987 2 6 0.000002752 -0.000028932 -0.000008436 3 6 0.000007080 -0.000000478 0.000005333 4 6 -0.000027592 -0.000001782 -0.000011373 5 6 0.000012608 0.000005988 -0.000024608 6 6 0.000034211 -0.000012917 0.000026604 7 1 -0.000005842 0.000001548 -0.000000595 8 17 -0.000008578 -0.000001657 0.000002908 9 1 0.000004731 0.000000561 -0.000001209 10 1 0.000000755 0.000001774 -0.000000854 11 1 0.000001546 0.000005636 0.000004775 12 1 0.000003682 -0.000004030 0.000002114 13 7 -0.000041159 0.000016489 0.000017335 14 8 -0.000003186 -0.000014752 0.000025851 15 8 0.000050819 -0.000008156 -0.000038831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050819 RMS 0.000018237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065351 RMS 0.000010423 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 --- 0.00137 0.00388 0.00958 0.01231 0.01872 Eigenvalues --- 0.02046 0.02315 0.02798 0.03033 0.03146 Eigenvalues --- 0.04046 0.04819 0.07431 0.11093 0.11205 Eigenvalues --- 0.11793 0.12074 0.12736 0.16223 0.17601 Eigenvalues --- 0.17856 0.18858 0.19380 0.26046 0.27600 Eigenvalues --- 0.29516 0.30901 0.31968 0.36124 0.36567 Eigenvalues --- 0.36840 0.37053 0.37334 0.37453 0.41599 Eigenvalues --- 0.45675 0.53193 0.67528 0.84779 Angle between quadratic step and forces= 81.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046993 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77728 -0.00000 0.00000 -0.00002 -0.00002 2.77727 R2 2.77957 0.00001 0.00000 0.00006 0.00006 2.77962 R3 2.10279 0.00000 0.00000 0.00005 0.00005 2.10283 R4 3.03790 -0.00001 0.00000 -0.00027 -0.00027 3.03763 R5 2.59267 -0.00000 0.00000 0.00000 0.00000 2.59268 R6 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R7 2.66583 -0.00000 0.00000 -0.00001 -0.00001 2.66582 R8 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R9 2.68425 -0.00000 0.00000 -0.00002 -0.00002 2.68423 R10 2.05504 0.00000 0.00000 0.00001 0.00001 2.05505 R11 2.59597 -0.00002 0.00000 -0.00004 -0.00004 2.59593 R12 3.25934 -0.00001 0.00000 -0.00006 -0.00006 3.25929 R13 2.05173 0.00000 0.00000 0.00001 0.00001 2.05173 R14 2.28446 -0.00003 0.00000 -0.00000 -0.00000 2.28446 R15 2.28529 -0.00007 0.00000 -0.00007 -0.00007 2.28522 A1 2.06405 -0.00001 0.00000 -0.00001 -0.00001 2.06404 A2 1.84801 -0.00000 0.00000 -0.00020 -0.00020 1.84781 A3 1.96684 0.00001 0.00000 0.00029 0.00029 1.96714 A4 1.85347 -0.00000 0.00000 -0.00023 -0.00023 1.85324 A5 1.96658 -0.00000 0.00000 0.00000 0.00000 1.96659 A6 1.72237 -0.00000 0.00000 0.00008 0.00008 1.72245 A7 2.08829 -0.00000 0.00000 -0.00003 -0.00003 2.08826 A8 2.06001 0.00001 0.00000 0.00007 0.00007 2.06008 A9 2.13437 -0.00000 0.00000 -0.00003 -0.00003 2.13434 A10 2.08983 -0.00000 0.00000 0.00001 0.00001 2.08983 A11 2.10871 0.00000 0.00000 -0.00000 -0.00000 2.10871 A12 2.08392 0.00000 0.00000 -0.00001 -0.00001 2.08392 A13 2.14021 0.00001 0.00000 0.00007 0.00007 2.14028 A14 2.08034 -0.00000 0.00000 -0.00003 -0.00003 2.08031 A15 2.06221 -0.00001 0.00000 -0.00004 -0.00004 2.06217 A16 2.08245 -0.00002 0.00000 -0.00010 -0.00010 2.08235 A17 2.08311 0.00001 0.00000 0.00006 0.00006 2.08317 A18 2.11684 0.00001 0.00000 0.00004 0.00004 2.11688 A19 2.08975 0.00001 0.00000 0.00007 0.00007 2.08983 A20 2.06571 -0.00001 0.00000 -0.00013 -0.00013 2.06558 A21 2.12717 -0.00000 0.00000 0.00006 0.00006 2.12723 A22 2.00921 -0.00001 0.00000 -0.00008 -0.00008 2.00913 A23 2.00483 0.00001 0.00000 0.00009 0.00009 2.00492 A24 2.26805 0.00000 0.00000 -0.00001 -0.00001 2.26804 D1 -0.16058 0.00001 0.00000 0.00007 0.00007 -0.16051 D2 3.01476 0.00000 0.00000 -0.00006 -0.00006 3.01470 D3 1.91338 0.00000 0.00000 -0.00038 -0.00038 1.91301 D4 -1.19446 -0.00001 0.00000 -0.00051 -0.00051 -1.19497 D5 -2.50568 0.00000 0.00000 -0.00026 -0.00026 -2.50594 D6 0.66966 -0.00000 0.00000 -0.00039 -0.00039 0.66927 D7 0.16346 -0.00001 0.00000 -0.00006 -0.00006 0.16340 D8 -3.01320 -0.00001 0.00000 -0.00001 -0.00001 -3.01321 D9 -1.90764 0.00000 0.00000 0.00037 0.00037 -1.90727 D10 1.19889 0.00000 0.00000 0.00042 0.00042 1.19931 D11 2.50867 0.00001 0.00000 0.00040 0.00040 2.50907 D12 -0.66799 0.00001 0.00000 0.00045 0.00045 -0.66754 D13 2.75857 0.00000 0.00000 0.00146 0.00146 2.76003 D14 -0.42826 -0.00000 0.00000 0.00140 0.00140 -0.42686 D15 0.36808 0.00000 0.00000 0.00116 0.00116 0.36924 D16 -2.81875 -0.00000 0.00000 0.00110 0.00110 -2.81765 D17 -1.58132 0.00000 0.00000 0.00137 0.00137 -1.57995 D18 1.51504 -0.00000 0.00000 0.00131 0.00131 1.51635 D19 0.08786 -0.00000 0.00000 -0.00001 -0.00001 0.08785 D20 -3.09494 -0.00000 0.00000 -0.00006 -0.00006 -3.09500 D21 -3.08897 0.00000 0.00000 0.00013 0.00013 -3.08884 D22 0.01141 0.00000 0.00000 0.00008 0.00008 0.01149 D23 -0.01454 -0.00000 0.00000 -0.00005 -0.00005 -0.01459 D24 3.09521 -0.00000 0.00000 -0.00007 -0.00007 3.09515 D25 -3.11551 0.00000 0.00000 -0.00000 -0.00000 -3.11551 D26 -0.00576 0.00000 0.00000 -0.00002 -0.00002 -0.00577 D27 0.01725 0.00000 0.00000 0.00005 0.00005 0.01729 D28 3.11687 0.00000 0.00000 0.00003 0.00003 3.11690 D29 -3.09282 0.00000 0.00000 0.00006 0.00006 -3.09276 D30 0.00681 0.00000 0.00000 0.00004 0.00004 0.00685 D31 -0.09313 0.00000 0.00000 0.00001 0.00001 -0.09312 D32 3.08480 0.00000 0.00000 -0.00004 -0.00004 3.08477 D33 3.09127 0.00000 0.00000 0.00003 0.00003 3.09130 D34 -0.01399 0.00000 0.00000 -0.00002 -0.00002 -0.01400 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002604 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.339214D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4697 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4709 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1128 -DE/DX = 0.0 ! ! R4 R(1,13) 1.6074 -DE/DX = 0.0 ! ! R5 R(2,3) 1.372 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0858 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4107 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4204 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! ! R12 R(5,8) 1.7247 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R14 R(13,14) 1.2089 -DE/DX = 0.0 ! ! R15 R(13,15) 1.2093 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2609 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.8716 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.7087 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.183 -DE/DX = 0.0 ! ! A5 A(6,1,13) 112.677 -DE/DX = 0.0 ! ! A6 A(12,1,13) 98.6894 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6483 -DE/DX = 0.0 ! ! A8 A(1,2,11) 118.0337 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.2886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7385 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.8202 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.3996 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6293 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1928 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1536 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.31 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.3567 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2884 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7382 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.3491 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.8811 -DE/DX = 0.0 ! ! A22 A(1,13,14) 115.1145 -DE/DX = 0.0 ! ! A23 A(1,13,15) 114.8733 -DE/DX = 0.0 ! ! A24 A(14,13,15) 129.9491 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -9.1963 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 172.7297 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 109.6072 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -68.4669 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -143.5798 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 38.3461 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 9.362 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -172.6442 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -109.2783 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 68.7155 -DE/DX = 0.0 ! ! D11 D(13,1,6,5) 143.759 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -38.2472 -DE/DX = 0.0 ! ! D13 D(2,1,13,14) 158.138 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) -24.4574 -DE/DX = 0.0 ! ! D15 D(6,1,13,14) 21.1559 -DE/DX = 0.0 ! ! D16 D(6,1,13,15) -161.4396 -DE/DX = 0.0 ! ! D17 D(12,1,13,14) -90.5242 -DE/DX = 0.0 ! ! D18 D(12,1,13,15) 86.8804 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 5.0336 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -177.3306 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) -176.9774 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) 0.6585 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8359 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 177.3388 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -178.5055 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.3308 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.9909 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.5852 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -177.2018 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.3925 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -5.3352 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 176.7441 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) 177.1184 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -0.8023 -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 0.197861D+01 0.502912D+01 0.167753D+02 x 0.405023D+00 0.102947D+01 0.343393D+01 y -0.109737D+01 -0.278923D+01 -0.930387D+01 z 0.159582D+01 0.405616D+01 0.135299D+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 0.886796D+02 0.131410D+02 0.146213D+02 aniso 0.798336D+02 0.118301D+02 0.131628D+02 xx 0.128220D+03 0.190003D+02 0.211406D+02 yx -0.753541D+01 -0.111663D+01 -0.124242D+01 yy 0.407720D+02 0.604178D+01 0.672239D+01 zx -0.749161D-01 -0.111014D-01 -0.123520D-01 zy -0.101674D+02 -0.150665D+01 -0.167638D+01 zz 0.970467D+02 0.143808D+02 0.160008D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00075236 0.10062221 0.05147744 6 -0.59970095 1.62806566 2.29194078 6 1.31529653 2.45227950 3.83317976 6 3.85159664 2.00000534 3.14814026 6 4.53347216 0.67920491 0.91303300 6 2.66846749 -0.16950557 -0.68085801 1 3.10193348 -1.10050435 -2.45707182 17 7.68697359 0.27612103 0.19450657 1 5.35752239 2.73209243 4.33953393 1 0.90740561 3.51272863 5.54024706 1 -2.57427675 2.01197935 2.69623186 1 -0.69038299 -1.83952547 0.47559148 7 -1.80481176 0.72463892 -2.31058952 8 -0.95766175 0.15795997 -4.35508703 8 -3.84050850 1.60404148 -1.75818317 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197861D+01 0.502912D+01 0.167753D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197861D+01 0.502912D+01 0.167753D+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 0.886796D+02 0.131410D+02 0.146213D+02 aniso 0.798336D+02 0.118301D+02 0.131628D+02 xx 0.125935D+03 0.186616D+02 0.207639D+02 yx -0.582494D+01 -0.863167D+00 -0.960403D+00 yy 0.482786D+02 0.715415D+01 0.796006D+01 zx 0.104545D+02 0.154920D+01 0.172371D+01 zy 0.215915D+02 0.319953D+01 0.355995D+01 zz 0.918252D+02 0.136071D+02 0.151399D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H5Cl1N1O2(1+)\BESSELMAN\29 -Nov-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C6H5O2NCl(+1) meta arenium nitration of chlorobenzene\\1, 1\C,0.0093113601,0.0290975125,0.0514206937\C,-0.0075746462,0.022236053 4,1.5209828032\C,1.1766548207,-0.0045266805,2.2132437633\C,2.398429626 1,0.0822903364,1.513391198\C,2.4648552661,0.1810192036,0.0979428491\C, 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IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 18 minutes 13.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.6 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 29 17:20:57 2020.