Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513689/Gau-9841.inp" -scrdir="/scratch/webmo-13362/513689/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9842. 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 11-Aug-2020 ****************************************** -------------------------------------------- #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; ------------------------------------------------ C7H5O2Cl syn metachloro benzoic acid conformer 1 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 Cl 1 B14 2 A13 3 D12 0 Variables: B1 1.39627 B2 1.39579 B3 1.39377 B4 1.40082 B5 1.39011 B6 1.0838 B7 1.48894 B8 1.35702 B9 0.97516 B10 1.21402 B11 1.08379 B12 1.08608 B13 1.0849 B14 1.75725 A1 119.17039 A2 120.5578 A3 119.59188 A4 121.21166 A5 121.42182 A6 117.30514 A7 112.90692 A8 105.71275 A9 124.85976 A10 119.77283 A11 119.9988 A12 119.93673 A13 119.34066 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 -180. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3901 estimate D2E/DX2 ! ! R3 R(1,15) 1.7573 estimate D2E/DX2 ! ! R4 R(2,3) 1.3958 estimate D2E/DX2 ! ! R5 R(2,14) 1.0849 estimate D2E/DX2 ! ! R6 R(3,4) 1.3938 estimate D2E/DX2 ! ! R7 R(3,13) 1.0861 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,12) 1.0838 estimate D2E/DX2 ! ! R10 R(5,6) 1.4008 estimate D2E/DX2 ! ! R11 R(5,8) 1.4889 estimate D2E/DX2 ! ! R12 R(6,7) 1.0838 estimate D2E/DX2 ! ! R13 R(8,9) 1.357 estimate D2E/DX2 ! ! R14 R(8,11) 1.214 estimate D2E/DX2 ! ! R15 R(9,10) 0.9752 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.2117 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.3407 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.4477 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1704 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.9367 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.8929 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5578 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.4434 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.9988 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5919 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.6353 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.7728 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.3618 estimate D2E/DX2 ! ! A14 A(4,5,8) 122.333 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.3051 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.1064 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.4218 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4718 estimate D2E/DX2 ! ! A19 A(5,8,9) 112.9069 estimate D2E/DX2 ! ! A20 A(5,8,11) 124.8598 estimate D2E/DX2 ! ! A21 A(9,8,11) 122.2333 estimate D2E/DX2 ! ! A22 A(8,9,10) 105.7127 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,11) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,11) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 77 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 1.396273 3 6 0 1.218770 0.000000 2.076594 4 6 0 2.422488 0.000000 1.373992 5 6 0 2.405865 0.000000 -0.026725 6 6 0 1.188905 0.000000 -0.720357 7 1 0 1.192881 0.000000 -1.804149 8 6 0 3.654412 0.000000 -0.837942 9 8 0 3.416296 0.000000 -2.173905 10 1 0 4.294109 0.000000 -2.598611 11 8 0 4.779019 0.000000 -0.380662 12 1 0 3.369537 0.000000 1.900959 13 1 0 1.223945 0.000000 3.162662 14 1 0 -0.940146 0.000000 1.937683 15 17 0 -1.531834 0.000000 -0.861055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396273 0.000000 3 C 2.407829 1.395793 0.000000 4 C 2.785014 2.422591 1.393767 0.000000 5 C 2.406014 2.795194 2.415190 1.400815 0.000000 6 C 1.390112 2.427677 2.797111 2.430643 1.400756 7 H 2.162849 3.415503 3.880829 3.407714 2.151876 8 C 3.749250 4.283275 3.798272 2.531854 1.488940 9 O 4.049314 4.941381 4.784962 3.684457 2.373047 10 H 5.019178 5.865021 5.596003 4.391416 3.190621 11 O 4.794155 5.098678 4.325907 2.938034 2.399402 12 H 3.868776 3.407123 2.157926 1.083788 2.155140 13 H 3.391235 2.148994 1.086081 2.153102 3.401341 14 H 2.153716 1.084896 2.163381 3.409554 3.880037 15 Cl 1.757251 2.728011 4.024377 4.542257 4.025119 6 7 8 9 10 6 C 0.000000 7 H 1.083799 0.000000 8 C 2.468309 2.644370 0.000000 9 O 2.659713 2.253951 1.357018 0.000000 10 H 3.629067 3.201373 1.873277 0.975157 0.000000 11 O 3.606149 3.858329 1.214020 2.252273 2.270338 12 H 3.409759 4.297168 2.753676 4.075132 4.593578 13 H 3.883178 4.966908 4.681026 5.769346 6.528260 14 H 3.405589 4.307100 5.367873 5.990304 6.926427 15 Cl 2.724375 2.883313 5.186298 5.119333 6.079532 11 12 13 14 15 11 O 0.000000 12 H 2.681871 0.000000 13 H 5.019332 2.489068 0.000000 14 H 6.171189 4.309840 2.486738 0.000000 15 Cl 6.329111 5.626025 4.876948 2.860600 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375510 0.405922 0.000000 2 6 0 -1.918830 -0.880306 0.000000 3 6 0 -1.060843 -1.981258 0.000000 4 6 0 0.321403 -1.802424 -0.000000 5 6 0 0.851139 -0.505635 -0.000000 6 6 0 0.000000 0.606876 0.000000 7 1 0 0.425389 1.603703 0.000000 8 6 0 2.316946 -0.244190 -0.000000 9 8 0 2.617449 1.079138 -0.000000 10 1 0 3.591341 1.128795 -0.000000 11 8 0 3.174981 -1.103038 -0.000000 12 1 0 0.988757 -2.656376 -0.000000 13 1 0 -1.478689 -2.983744 -0.000000 14 1 0 -2.995555 -1.013214 0.000000 15 17 0 -2.451559 1.795184 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1564015 0.7180026 0.5386514 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 41 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 549.1794189747 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= 4.58D-04 NBF= 123 41 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 123 41 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. Initial guess 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 of the initial guess is 1-A'. 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) = -880.415470273 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0060 ********************************************************************** 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 -- -101.55526 -19.20568 -19.14577 -10.33109 -10.26475 Alpha occ. eigenvalues -- -10.22336 -10.22008 -10.21633 -10.21547 -10.21438 Alpha occ. eigenvalues -- -9.47156 -7.23555 -7.22581 -7.22548 -1.11391 Alpha occ. eigenvalues -- -1.02135 -0.90210 -0.84976 -0.78514 -0.74807 Alpha occ. eigenvalues -- -0.67712 -0.62898 -0.58934 -0.54049 -0.50874 Alpha occ. eigenvalues -- -0.48607 -0.47500 -0.45735 -0.45709 -0.44328 Alpha occ. eigenvalues -- -0.41025 -0.40243 -0.38539 -0.37166 -0.34299 Alpha occ. eigenvalues -- -0.32583 -0.32076 -0.28413 -0.27668 -0.25784 Alpha virt. eigenvalues -- -0.05990 -0.02300 0.02305 0.04587 0.06928 Alpha virt. eigenvalues -- 0.10795 0.14810 0.15385 0.15884 0.17693 Alpha virt. eigenvalues -- 0.23084 0.25075 0.26197 0.27637 0.28894 Alpha virt. eigenvalues -- 0.33901 0.36638 0.39066 0.40046 0.42548 Alpha virt. eigenvalues -- 0.43775 0.49879 0.50564 0.51303 0.53447 Alpha virt. eigenvalues -- 0.54208 0.55186 0.58050 0.58605 0.58734 Alpha virt. eigenvalues -- 0.59429 0.61034 0.62050 0.63738 0.66985 Alpha virt. eigenvalues -- 0.68154 0.73952 0.74768 0.74999 0.78538 Alpha virt. eigenvalues -- 0.80196 0.81295 0.82529 0.84410 0.86644 Alpha virt. eigenvalues -- 0.86856 0.88569 0.90294 0.90986 0.93193 Alpha virt. eigenvalues -- 0.93356 0.96348 0.97884 1.00398 1.03347 Alpha virt. eigenvalues -- 1.06254 1.07970 1.08851 1.14306 1.18269 Alpha virt. eigenvalues -- 1.22377 1.22898 1.27247 1.28809 1.32149 Alpha virt. eigenvalues -- 1.38546 1.39082 1.43074 1.43301 1.45768 Alpha virt. eigenvalues -- 1.46760 1.49430 1.52263 1.53893 1.66833 Alpha virt. eigenvalues -- 1.68022 1.74820 1.75888 1.76957 1.80577 Alpha virt. eigenvalues -- 1.84385 1.87009 1.88539 1.90094 1.91592 Alpha virt. eigenvalues -- 1.97164 1.99720 2.03655 2.06862 2.12096 Alpha virt. eigenvalues -- 2.12627 2.12903 2.14082 2.25537 2.26007 Alpha virt. eigenvalues -- 2.27842 2.30670 2.37547 2.46316 2.46971 Alpha virt. eigenvalues -- 2.57481 2.58220 2.59435 2.63590 2.68537 Alpha virt. eigenvalues -- 2.69665 2.74156 2.74921 2.81455 2.88355 Alpha virt. eigenvalues -- 2.96197 3.06668 3.16111 3.38377 3.86033 Alpha virt. eigenvalues -- 4.04213 4.06898 4.09114 4.20502 4.24229 Alpha virt. eigenvalues -- 4.33775 4.36773 4.47103 4.69342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980630 0.527513 -0.021428 -0.037389 -0.010559 0.473050 2 C 0.527513 4.916695 0.520594 -0.033695 -0.032404 -0.044735 3 C -0.021428 0.520594 4.903315 0.491030 -0.014553 -0.038799 4 C -0.037389 -0.033695 0.491030 5.000628 0.522453 -0.081824 5 C -0.010559 -0.032404 -0.014553 0.522453 4.933805 0.467838 6 C 0.473050 -0.044735 -0.038799 -0.081824 0.467838 5.108187 7 H -0.044245 0.004078 0.000121 0.005169 -0.030196 0.358033 8 C 0.004419 0.000371 0.006957 -0.044911 0.302652 -0.033705 9 O 0.000503 0.000000 -0.000044 0.004399 -0.090657 -0.002850 10 H 0.000012 0.000001 0.000001 -0.000221 0.011213 -0.000400 11 O -0.000084 -0.000008 0.000644 0.002468 -0.090860 0.004241 12 H 0.000327 0.004422 -0.042236 0.357026 -0.038099 0.005689 13 H 0.004353 -0.041141 0.362636 -0.037353 0.002970 0.000936 14 H -0.041712 0.362108 -0.037571 0.004336 0.000458 0.004445 15 Cl 0.239543 -0.067440 0.004432 0.000534 0.003999 -0.065533 7 8 9 10 11 12 1 C -0.044245 0.004419 0.000503 0.000012 -0.000084 0.000327 2 C 0.004078 0.000371 0.000000 0.000001 -0.000008 0.004422 3 C 0.000121 0.006957 -0.000044 0.000001 0.000644 -0.042236 4 C 0.005169 -0.044911 0.004399 -0.000221 0.002468 0.357026 5 C -0.030196 0.302652 -0.090657 0.011213 -0.090860 -0.038099 6 C 0.358033 -0.033705 -0.002850 -0.000400 0.004241 0.005689 7 H 0.517683 -0.012933 0.012370 -0.000295 0.000206 -0.000141 8 C -0.012933 4.394905 0.276386 -0.008571 0.575450 -0.007511 9 O 0.012370 0.276386 8.254603 0.221384 -0.094334 0.000199 10 H -0.000295 -0.008571 0.221384 0.349328 0.010731 -0.000022 11 O 0.000206 0.575450 -0.094334 0.010731 8.051489 0.009009 12 H -0.000141 -0.007511 0.000199 -0.000022 0.009009 0.547614 13 H 0.000014 -0.000161 0.000000 -0.000000 0.000002 -0.004392 14 H -0.000141 0.000007 0.000000 -0.000000 -0.000000 -0.000140 15 Cl -0.000361 -0.000124 -0.000012 -0.000001 0.000000 0.000012 13 14 15 1 C 0.004353 -0.041712 0.239543 2 C -0.041141 0.362108 -0.067440 3 C 0.362636 -0.037571 0.004432 4 C -0.037353 0.004336 0.000534 5 C 0.002970 0.000458 0.003999 6 C 0.000936 0.004445 -0.065533 7 H 0.000014 -0.000141 -0.000361 8 C -0.000161 0.000007 -0.000124 9 O 0.000000 0.000000 -0.000012 10 H -0.000000 -0.000000 -0.000001 11 O 0.000002 -0.000000 0.000000 12 H -0.004392 -0.000140 0.000012 13 H 0.566948 -0.005402 -0.000152 14 H -0.005402 0.551145 -0.000329 15 Cl -0.000152 -0.000329 16.898882 Mulliken charges: 1 1 C -0.074933 2 C -0.116359 3 C -0.135100 4 C -0.152649 5 C 0.061940 6 C -0.154573 7 H 0.190636 8 C 0.546771 9 O -0.581948 10 H 0.416837 11 O -0.468954 12 H 0.168242 13 H 0.150742 14 H 0.162797 15 Cl -0.013449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074933 2 C 0.046438 3 C 0.015642 4 C 0.015592 5 C 0.061940 6 C 0.036063 8 C 0.546771 9 O -0.165111 11 O -0.468954 15 Cl -0.013449 Electronic spatial extent (au): = 1880.4549 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3511 Y= -0.3196 Z= 0.0000 Tot= 0.4747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7756 YY= -60.5449 ZZ= -64.6035 XY= 11.0881 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5324 YY= 1.7631 ZZ= -2.2955 XY= 11.0881 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9815 YYY= -2.9232 ZZZ= -0.0000 XYY= -1.2796 XXY= 25.6618 XXZ= 0.0000 XZZ= 8.0337 YZZ= 4.2856 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1456.1284 YYYY= -682.2891 ZZZZ= -63.0772 XXXY= 279.7820 XXXZ= 0.0000 YYYX= 147.8669 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -374.4524 XXZZ= -270.2304 YYZZ= -139.6402 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 43.4348 N-N= 5.491794189747D+02 E-N=-3.171401800298D+03 KE= 8.751395249709D+02 Symmetry A' KE= 8.145771396875D+02 Symmetry A" KE= 6.056238528338D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000743554 -0.000000000 0.001015382 2 6 -0.000500243 -0.000000000 -0.000780077 3 6 0.000980375 0.000000000 -0.000844413 4 6 0.002777272 0.000000000 -0.001479529 5 6 -0.004772711 -0.000000000 -0.008353303 6 6 -0.003716136 -0.000000000 0.001674433 7 1 -0.002390994 -0.000000000 0.001678937 8 6 0.004441238 0.000000000 0.008677704 9 8 0.002123809 0.000000000 -0.001046706 10 1 -0.000051607 -0.000000000 0.000348796 11 8 0.000588535 0.000000000 0.000307955 12 1 0.001486094 0.000000000 -0.000885937 13 1 0.000178286 0.000000000 -0.000106102 14 1 -0.000003566 -0.000000000 -0.000008948 15 17 -0.000396797 -0.000000000 -0.000198191 ------------------------------------------------------------------- Cartesian Forces: Max 0.008677704 RMS 0.002290835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018887983 RMS 0.003369544 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00912 0.01344 0.01727 0.02089 0.02122 Eigenvalues --- 0.02141 0.02142 0.02154 0.02159 0.02167 Eigenvalues --- 0.02186 0.02260 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23486 0.23499 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29796 Eigenvalues --- 0.33566 0.35269 0.35409 0.35539 0.35541 Eigenvalues --- 0.41858 0.42316 0.45733 0.45922 0.46416 Eigenvalues --- 0.47057 0.52337 0.53555 0.98083 RFO step: Lambda=-2.97302720D-03 EMin= 9.12248773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06230947 RMS(Int)= 0.00112039 Iteration 2 RMS(Cart)= 0.00188015 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 3.02D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63857 -0.00097 0.00000 -0.00198 -0.00198 2.63659 R2 2.62693 0.00096 0.00000 0.00238 0.00238 2.62931 R3 3.32072 0.00044 0.00000 0.00147 0.00147 3.32220 R4 2.63767 0.00029 0.00000 0.00034 0.00034 2.63801 R5 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R6 2.63384 -0.00101 0.00000 -0.00254 -0.00254 2.63130 R7 2.05240 -0.00011 0.00000 -0.00030 -0.00030 2.05210 R8 2.64716 -0.00307 0.00000 -0.00682 -0.00682 2.64034 R9 2.04806 0.00087 0.00000 0.00242 0.00242 2.05048 R10 2.64705 0.00477 0.00000 0.01070 0.01070 2.65775 R11 2.81369 0.00144 0.00000 0.00425 0.00425 2.81794 R12 2.04808 -0.00169 0.00000 -0.00471 -0.00471 2.04337 R13 2.56439 0.00032 0.00000 0.00060 0.00060 2.56499 R14 2.29417 0.00066 0.00000 0.00067 0.00067 2.29484 R15 1.84278 -0.00020 0.00000 -0.00038 -0.00038 1.84240 A1 2.11554 -0.00008 0.00000 0.00051 0.00051 2.11605 A2 2.08289 0.00000 0.00000 -0.00040 -0.00040 2.08249 A3 2.08476 0.00008 0.00000 -0.00011 -0.00011 2.08465 A4 2.07992 -0.00019 0.00000 -0.00128 -0.00128 2.07863 A5 2.09329 0.00008 0.00000 0.00058 0.00058 2.09388 A6 2.10998 0.00010 0.00000 0.00070 0.00070 2.11068 A7 2.10413 0.00058 0.00000 0.00114 0.00114 2.10527 A8 2.08468 -0.00011 0.00000 0.00056 0.00056 2.08524 A9 2.09437 -0.00048 0.00000 -0.00170 -0.00170 2.09267 A10 2.08727 0.00121 0.00000 0.00430 0.00430 2.09157 A11 2.10548 0.00093 0.00000 0.00726 0.00726 2.11274 A12 2.09043 -0.00214 0.00000 -0.01156 -0.01156 2.07887 A13 2.10071 -0.00112 0.00000 -0.00417 -0.00417 2.09654 A14 2.13511 -0.01777 0.00000 -0.07037 -0.07037 2.06474 A15 2.04736 0.01889 0.00000 0.07454 0.07454 2.12190 A16 2.07880 -0.00041 0.00000 -0.00050 -0.00050 2.07830 A17 2.11921 -0.00224 0.00000 -0.01474 -0.01474 2.10447 A18 2.08518 0.00265 0.00000 0.01524 0.01524 2.10041 A19 1.97060 0.00410 0.00000 0.01621 0.01621 1.98681 A20 2.17921 -0.00212 0.00000 -0.00839 -0.00839 2.17082 A21 2.13337 -0.00198 0.00000 -0.00782 -0.00782 2.12555 A22 1.84504 -0.00054 0.00000 -0.00329 -0.00329 1.84175 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018888 0.000450 NO RMS Force 0.003370 0.000300 NO Maximum Displacement 0.230486 0.001800 NO RMS Displacement 0.062615 0.001200 NO Predicted change in Energy=-1.504087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037407 -0.000000 0.011845 2 6 0 -0.002132 -0.000000 1.406624 3 6 0 1.234441 -0.000000 2.054414 4 6 0 2.418768 0.000000 1.322147 5 6 0 2.372684 0.000000 -0.074300 6 6 0 1.133583 -0.000000 -0.739616 7 1 0 1.093734 -0.000000 -1.820188 8 6 0 3.661598 0.000000 -0.824199 9 8 0 3.511348 0.000000 -2.173194 10 1 0 4.416077 0.000000 -2.536521 11 8 0 4.758315 0.000000 -0.302739 12 1 0 3.383670 0.000000 1.818475 13 1 0 1.269065 -0.000000 3.139787 14 1 0 -0.927957 -0.000000 1.972171 15 17 0 -1.591539 -0.000000 -0.809947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395225 0.000000 3 C 2.406177 1.395974 0.000000 4 C 2.783826 2.422373 1.392425 0.000000 5 C 2.411631 2.798730 2.413923 1.397207 0.000000 6 C 1.391371 2.428208 2.795850 2.429520 1.406420 7 H 2.153096 3.407820 3.877157 3.410276 2.164218 8 C 3.792309 4.289463 3.765303 2.480207 1.491190 9 O 4.167500 5.015938 4.801768 3.662122 2.387867 10 H 5.131051 5.921905 5.585651 4.344947 3.199685 11 O 4.806028 5.058040 4.239558 2.848461 2.396542 12 H 3.868808 3.410758 2.162140 1.085069 2.145853 13 H 3.389822 2.149371 1.085925 2.150729 3.398284 14 H 2.153128 1.084894 2.163961 3.409267 3.883591 15 Cl 1.758030 2.727527 4.023771 4.541849 4.031904 6 7 8 9 10 6 C 0.000000 7 H 1.081306 0.000000 8 C 2.529430 2.754256 0.000000 9 O 2.776492 2.443250 1.357337 0.000000 10 H 3.742143 3.398691 1.871172 0.974957 0.000000 11 O 3.650964 3.966334 1.214375 2.248006 2.259848 12 H 3.406863 4.299264 2.657248 3.993710 4.475696 13 H 3.881768 4.963073 4.630054 5.766767 6.490313 14 H 3.406426 4.297583 5.374356 6.073836 6.991924 15 Cl 2.726030 2.869020 5.253157 5.281846 6.250801 11 12 13 14 15 11 O 0.000000 12 H 2.527686 0.000000 13 H 4.901617 2.493475 0.000000 14 H 6.124451 4.314365 2.488017 0.000000 15 Cl 6.370079 5.626838 4.876829 2.860162 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380032 0.474434 0.000000 2 6 0 -1.945769 -0.800946 0.000000 3 6 0 -1.106005 -1.916088 0.000000 4 6 0 0.277854 -1.761880 -0.000000 5 6 0 0.834539 -0.480361 -0.000000 6 6 0 0.000000 0.651699 0.000000 7 1 0 0.426977 1.645135 -0.000000 8 6 0 2.320453 -0.355033 -0.000000 9 8 0 2.762686 0.928241 -0.000000 10 1 0 3.735835 0.868887 -0.000000 11 8 0 3.087976 -1.296105 -0.000000 12 1 0 0.937043 -2.623765 -0.000000 13 1 0 -1.539761 -2.911622 0.000000 14 1 0 -3.024623 -0.915271 0.000000 15 17 0 -2.432177 1.882859 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2181909 0.6994987 0.5317980 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 41 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 547.9831784546 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= 4.58D-04 NBF= 123 41 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 123 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/513689/Gau-9842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999781 -0.000000 0.000000 0.020943 Ang= 2.40 deg. Initial guess 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') 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) = -880.416831170 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000680621 0.000000000 -0.000164287 2 6 0.000171790 -0.000000000 0.000510609 3 6 -0.000306647 -0.000000000 0.000570270 4 6 0.000802689 -0.000000000 0.002225965 5 6 -0.003442951 0.000000000 -0.005721362 6 6 0.003295735 0.000000000 0.001685225 7 1 -0.000063337 0.000000000 -0.001284290 8 6 0.001268185 0.000000000 0.000791026 9 8 -0.002557912 -0.000000000 0.001370397 10 1 0.000044915 0.000000000 -0.000098614 11 8 0.000113459 -0.000000000 0.000853875 12 1 -0.000055431 0.000000000 -0.000708810 13 1 -0.000150386 -0.000000000 0.000107247 14 1 0.000018396 0.000000000 0.000000082 15 17 0.000180874 0.000000000 -0.000137333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721362 RMS 0.001322811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004053629 RMS 0.000949034 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-03 DEPred=-1.50D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2615D-01 Trust test= 9.05D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01344 0.01726 0.02089 0.02123 Eigenvalues --- 0.02141 0.02141 0.02153 0.02159 0.02167 Eigenvalues --- 0.02186 0.02260 0.15676 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.20764 0.22134 0.23492 Eigenvalues --- 0.23648 0.25000 0.25000 0.28798 0.29803 Eigenvalues --- 0.34247 0.35270 0.35409 0.35540 0.35950 Eigenvalues --- 0.41990 0.43005 0.45913 0.46403 0.47056 Eigenvalues --- 0.48504 0.52339 0.53696 0.98072 RFO step: Lambda=-1.69139871D-04 EMin= 9.12248773D-03 Quartic linear search produced a step of -0.05395. Iteration 1 RMS(Cart)= 0.00680696 RMS(Int)= 0.00001974 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 6.19D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 0.00087 0.00011 0.00159 0.00170 2.63829 R2 2.62931 -0.00024 -0.00013 -0.00039 -0.00052 2.62879 R3 3.32220 -0.00010 -0.00008 -0.00015 -0.00023 3.32197 R4 2.63801 -0.00018 -0.00002 -0.00013 -0.00015 2.63786 R5 2.05015 -0.00002 0.00000 -0.00004 -0.00004 2.05011 R6 2.63130 0.00022 0.00014 0.00033 0.00047 2.63177 R7 2.05210 0.00010 0.00002 0.00024 0.00026 2.05236 R8 2.64034 0.00185 0.00037 0.00308 0.00345 2.64379 R9 2.05048 -0.00037 -0.00013 -0.00073 -0.00086 2.04962 R10 2.65775 -0.00389 -0.00058 -0.00712 -0.00770 2.65005 R11 2.81794 -0.00244 -0.00023 -0.00643 -0.00666 2.81128 R12 2.04337 0.00129 0.00025 0.00291 0.00317 2.04654 R13 2.56499 -0.00098 -0.00003 -0.00167 -0.00171 2.56329 R14 2.29484 0.00047 -0.00004 0.00053 0.00049 2.29533 R15 1.84240 0.00008 0.00002 0.00010 0.00012 1.84252 A1 2.11605 0.00064 -0.00003 0.00232 0.00229 2.11834 A2 2.08249 0.00002 0.00002 0.00012 0.00014 2.08262 A3 2.08465 -0.00066 0.00001 -0.00243 -0.00242 2.08222 A4 2.07863 0.00002 0.00007 0.00057 0.00064 2.07928 A5 2.09388 0.00000 -0.00003 -0.00023 -0.00026 2.09361 A6 2.11068 -0.00002 -0.00004 -0.00034 -0.00038 2.11029 A7 2.10527 -0.00097 -0.00006 -0.00311 -0.00317 2.10211 A8 2.08524 0.00033 -0.00003 0.00074 0.00071 2.08595 A9 2.09267 0.00064 0.00009 0.00236 0.00246 2.09513 A10 2.09157 -0.00025 -0.00023 -0.00016 -0.00039 2.09118 A11 2.11274 0.00075 -0.00039 0.00473 0.00433 2.11707 A12 2.07887 -0.00050 0.00062 -0.00457 -0.00394 2.07493 A13 2.09654 0.00118 0.00022 0.00374 0.00397 2.10051 A14 2.06474 -0.00071 0.00380 -0.01006 -0.00626 2.05848 A15 2.12190 -0.00047 -0.00402 0.00631 0.00229 2.12419 A16 2.07830 -0.00062 0.00003 -0.00336 -0.00334 2.07496 A17 2.10447 0.00029 0.00080 0.00002 0.00082 2.10529 A18 2.10041 0.00033 -0.00082 0.00334 0.00252 2.10294 A19 1.98681 -0.00405 -0.00087 -0.01360 -0.01447 1.97233 A20 2.17082 0.00120 0.00045 0.00364 0.00409 2.17491 A21 2.12555 0.00286 0.00042 0.00996 0.01038 2.13594 A22 1.84175 0.00014 0.00018 0.00048 0.00066 1.84240 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004054 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.031755 0.001800 NO RMS Displacement 0.006817 0.001200 NO Predicted change in Energy=-8.939994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032212 -0.000000 0.009631 2 6 0 0.000911 -0.000000 1.405360 3 6 0 1.235985 -0.000000 2.055833 4 6 0 2.419815 -0.000000 1.322286 5 6 0 2.371773 0.000000 -0.075922 6 6 0 1.137998 0.000000 -0.742534 7 1 0 1.098183 0.000000 -1.824783 8 6 0 3.661294 0.000000 -0.817735 9 8 0 3.498248 0.000000 -2.164334 10 1 0 4.399272 0.000000 -2.536920 11 8 0 4.757820 0.000000 -0.295272 12 1 0 3.386927 0.000000 1.813285 13 1 0 1.268999 -0.000000 3.141392 14 1 0 -0.925923 -0.000000 1.969211 15 17 0 -1.584843 -0.000000 -0.814741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396123 0.000000 3 C 2.407336 1.395895 0.000000 4 C 2.781277 2.420330 1.392675 0.000000 5 C 2.405508 2.795565 2.415449 1.399033 0.000000 6 C 1.391094 2.430312 2.800081 2.430336 1.402346 7 H 2.154732 3.411427 3.883062 3.413320 2.163458 8 C 3.785040 4.282588 3.760255 2.474058 1.487667 9 O 4.146115 4.997408 4.788282 3.649595 2.372849 10 H 5.111064 5.906535 5.576716 4.337248 3.188615 11 O 4.799727 5.051766 4.234503 2.843020 2.396108 12 H 3.865706 3.410500 2.164574 1.084613 2.144677 13 H 3.391325 2.149850 1.086062 2.152562 3.401062 14 H 2.153758 1.084872 2.163642 3.407708 3.880382 15 Cl 1.757911 2.728271 4.024582 4.539182 4.025005 6 7 8 9 10 6 C 0.000000 7 H 1.082982 0.000000 8 C 2.524417 2.753849 0.000000 9 O 2.755412 2.423965 1.356434 0.000000 10 H 3.722329 3.377029 1.870884 0.975021 0.000000 11 O 3.647349 3.966402 1.214635 2.253867 2.270142 12 H 3.404393 4.298126 2.645287 3.979177 4.466445 13 H 3.886135 4.969112 4.625772 5.755023 6.483968 14 H 3.407833 4.300162 5.367460 6.054707 6.975881 15 Cl 2.723798 2.866848 5.246138 5.259203 6.227001 11 12 13 14 15 11 O 0.000000 12 H 2.515027 0.000000 13 H 4.897196 2.499897 0.000000 14 H 6.118236 4.315667 2.488311 0.000000 15 Cl 6.363900 5.623612 4.878053 2.860868 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378365 0.465564 -0.000000 2 6 0 -1.937630 -0.813647 -0.000000 3 6 0 -1.092674 -1.924760 -0.000000 4 6 0 0.290176 -1.759627 -0.000000 5 6 0 0.836964 -0.471871 0.000000 6 6 0 0.000000 0.653324 0.000000 7 1 0 0.420845 1.651191 0.000000 8 6 0 2.319114 -0.343868 0.000000 9 8 0 2.739860 0.945661 0.000000 10 1 0 3.713947 0.902987 0.000000 11 8 0 3.092522 -1.280445 0.000000 12 1 0 0.959556 -2.613041 0.000000 13 1 0 -1.521082 -2.922757 -0.000000 14 1 0 -3.015866 -0.933458 -0.000000 15 17 0 -2.437763 1.868391 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2192381 0.7024903 0.5335859 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 41 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 548.5039109389 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= 4.58D-04 NBF= 123 41 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 123 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/513689/Gau-9842.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002974 Ang= -0.34 deg. Initial guess 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') 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) = -880.416915776 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000151851 -0.000000000 0.000507971 2 6 -0.000126911 0.000000000 -0.000315811 3 6 0.000350291 0.000000000 0.000099094 4 6 -0.000380781 -0.000000000 0.001212984 5 6 -0.001046709 -0.000000000 -0.000732332 6 6 0.000955566 0.000000000 0.000085151 7 1 -0.000057955 -0.000000000 0.000041979 8 6 0.000265496 -0.000000000 0.000692577 9 8 0.000760646 0.000000000 0.000209755 10 1 0.000022632 0.000000000 -0.000530526 11 8 -0.000366633 0.000000000 -0.000883156 12 1 0.000006611 0.000000000 -0.000257602 13 1 -0.000086747 -0.000000000 -0.000009135 14 1 -0.000046738 -0.000000000 -0.000072262 15 17 -0.000096918 -0.000000000 -0.000048688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212984 RMS 0.000399039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924729 RMS 0.000281918 Search for a local minimum. Step number 3 out of a maximum of 77 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 1 2 3 DE= -8.46D-05 DEPred=-8.94D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.4851D-01 7.4012D-02 Trust test= 9.46D-01 RLast= 2.47D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00912 0.01346 0.01728 0.02089 0.02123 Eigenvalues --- 0.02141 0.02141 0.02153 0.02159 0.02167 Eigenvalues --- 0.02185 0.02260 0.14332 0.16000 0.16000 Eigenvalues --- 0.16022 0.16167 0.21441 0.22689 0.23521 Eigenvalues --- 0.23717 0.25000 0.25995 0.29016 0.29848 Eigenvalues --- 0.35260 0.35316 0.35409 0.35539 0.38066 Eigenvalues --- 0.41932 0.42859 0.44565 0.45936 0.46852 Eigenvalues --- 0.47979 0.52380 0.54169 0.98905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60413982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02206 -0.02206 Iteration 1 RMS(Cart)= 0.00177050 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.02D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63829 -0.00028 0.00004 -0.00050 -0.00046 2.63783 R2 2.62879 0.00033 -0.00001 0.00059 0.00057 2.62936 R3 3.32197 0.00011 -0.00000 0.00033 0.00033 3.32230 R4 2.63786 0.00019 -0.00000 0.00037 0.00037 2.63823 R5 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R6 2.63177 -0.00011 0.00001 -0.00016 -0.00015 2.63163 R7 2.05236 -0.00001 0.00001 -0.00002 -0.00001 2.05235 R8 2.64379 0.00092 0.00008 0.00211 0.00219 2.64598 R9 2.04962 -0.00011 -0.00002 -0.00033 -0.00035 2.04927 R10 2.65005 -0.00070 -0.00017 -0.00186 -0.00203 2.64802 R11 2.81128 0.00085 -0.00015 0.00198 0.00183 2.81312 R12 2.04654 -0.00004 0.00007 0.00007 0.00014 2.04668 R13 2.56329 0.00023 -0.00004 0.00030 0.00026 2.56355 R14 2.29533 -0.00071 0.00001 -0.00065 -0.00064 2.29469 R15 1.84252 0.00022 0.00000 0.00040 0.00041 1.84293 A1 2.11834 0.00012 0.00005 0.00045 0.00050 2.11884 A2 2.08262 -0.00006 0.00000 -0.00017 -0.00017 2.08246 A3 2.08222 -0.00005 -0.00005 -0.00028 -0.00033 2.08189 A4 2.07928 0.00004 0.00001 0.00014 0.00015 2.07943 A5 2.09361 -0.00011 -0.00001 -0.00058 -0.00058 2.09303 A6 2.11029 0.00007 -0.00001 0.00044 0.00043 2.11073 A7 2.10211 -0.00013 -0.00007 -0.00064 -0.00071 2.10139 A8 2.08595 -0.00002 0.00002 -0.00024 -0.00023 2.08573 A9 2.09513 0.00015 0.00005 0.00088 0.00094 2.09607 A10 2.09118 0.00004 -0.00001 0.00031 0.00030 2.09149 A11 2.11707 0.00022 0.00010 0.00151 0.00160 2.11867 A12 2.07493 -0.00026 -0.00009 -0.00182 -0.00191 2.07302 A13 2.10051 -0.00013 0.00009 -0.00021 -0.00013 2.10038 A14 2.05848 0.00034 -0.00014 0.00072 0.00058 2.05906 A15 2.12419 -0.00022 0.00005 -0.00050 -0.00045 2.12374 A16 2.07496 0.00006 -0.00007 -0.00004 -0.00011 2.07484 A17 2.10529 -0.00009 0.00002 -0.00043 -0.00041 2.10488 A18 2.10294 0.00003 0.00006 0.00047 0.00053 2.10346 A19 1.97233 0.00031 -0.00032 0.00037 0.00005 1.97238 A20 2.17491 0.00058 0.00009 0.00238 0.00247 2.17738 A21 2.13594 -0.00089 0.00023 -0.00275 -0.00252 2.13342 A22 1.84240 0.00089 0.00001 0.00522 0.00523 1.84764 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.008907 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-8.021141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031555 -0.000000 0.010169 2 6 0 0.000442 -0.000000 1.405683 3 6 0 1.235070 -0.000000 2.057423 4 6 0 2.419010 0.000000 1.324201 5 6 0 2.371689 0.000000 -0.075190 6 6 0 1.139139 -0.000000 -0.741805 7 1 0 1.099204 0.000000 -1.824123 8 6 0 3.662026 0.000000 -0.817532 9 8 0 3.498982 0.000000 -2.164268 10 1 0 4.398249 0.000000 -2.541633 11 8 0 4.759551 0.000000 -0.297958 12 1 0 3.386623 0.000000 1.813798 13 1 0 1.266805 -0.000000 3.143015 14 1 0 -0.927172 -0.000000 1.968250 15 17 0 -1.583813 -0.000000 -0.815271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395881 0.000000 3 C 2.407403 1.396091 0.000000 4 C 2.780639 2.419940 1.392598 0.000000 5 C 2.404760 2.795674 2.416597 1.400191 0.000000 6 C 1.391398 2.430706 2.800871 2.430320 1.401270 7 H 2.154818 3.411586 3.883923 3.413771 2.162865 8 C 3.785186 4.283675 3.762376 2.476309 1.488637 9 O 4.146428 4.998432 4.790404 3.651816 2.373823 10 H 5.112227 5.909484 5.581847 4.343048 3.192223 11 O 4.801004 5.054850 4.239078 2.847724 2.398231 12 H 3.864844 3.410685 2.165302 1.084426 2.144380 13 H 3.391233 2.149883 1.086056 2.153058 3.402589 14 H 2.153186 1.084874 2.164080 3.407600 3.880481 15 Cl 1.758083 2.728095 4.024733 4.538715 4.024142 6 7 8 9 10 6 C 0.000000 7 H 1.083054 0.000000 8 C 2.524023 2.753413 0.000000 9 O 2.755406 2.423764 1.356570 0.000000 10 H 3.723061 3.376170 1.874714 0.975236 0.000000 11 O 3.647518 3.965769 1.214298 2.252143 2.272580 12 H 3.403277 4.297296 2.645703 3.979653 4.471372 13 H 3.886917 4.969964 4.628500 5.757592 6.490082 14 H 3.407937 4.299801 5.368549 6.055456 6.978478 15 Cl 2.723943 2.866419 5.245839 5.258764 6.226186 11 12 13 14 15 11 O 0.000000 12 H 2.518818 0.000000 13 H 4.903016 2.502088 0.000000 14 H 6.121643 4.316559 2.488696 0.000000 15 Cl 6.364423 5.622921 4.877915 2.859924 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378623 0.464288 0.000000 2 6 0 -1.938137 -0.814550 0.000000 3 6 0 -1.093530 -1.926175 0.000000 4 6 0 0.289195 -1.760647 -0.000000 5 6 0 0.836451 -0.471831 -0.000000 6 6 0 0.000000 0.652405 0.000000 7 1 0 0.420234 1.650608 0.000000 8 6 0 2.319494 -0.342905 -0.000000 9 8 0 2.739615 0.946972 -0.000000 10 1 0 3.714146 0.909891 -0.000000 11 8 0 3.095526 -1.276871 -0.000000 12 1 0 0.960075 -2.612645 -0.000000 13 1 0 -1.522580 -2.923889 -0.000000 14 1 0 -3.016476 -0.933441 0.000000 15 17 0 -2.437978 1.867363 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2175032 0.7024246 0.5334477 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 41 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 548.4368693146 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= 4.58D-04 NBF= 123 41 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 123 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/513689/Gau-9842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000247 Ang= -0.03 deg. Initial guess 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') 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) = -880.416923382 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000193230 -0.000000000 0.000344268 2 6 -0.000145524 -0.000000000 -0.000305038 3 6 0.000385955 0.000000000 -0.000099071 4 6 -0.000226497 -0.000000000 0.000276245 5 6 -0.000085172 -0.000000000 0.000061148 6 6 0.000242454 0.000000000 -0.000191440 7 1 -0.000033501 -0.000000000 0.000091438 8 6 0.000454336 0.000000000 -0.000057579 9 8 -0.000037418 -0.000000000 -0.000207962 10 1 -0.000117234 -0.000000000 0.000157923 11 8 -0.000239022 -0.000000000 0.000022735 12 1 0.000066473 0.000000000 -0.000027501 13 1 -0.000010974 -0.000000000 -0.000020359 14 1 -0.000013025 -0.000000000 -0.000017162 15 17 -0.000047623 -0.000000000 -0.000027643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454336 RMS 0.000151460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247114 RMS 0.000078275 Search for a local minimum. Step number 4 out of a maximum of 77 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 1 2 3 4 DE= -7.61D-06 DEPred=-8.02D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-03 DXNew= 5.4851D-01 2.3877D-02 Trust test= 9.48D-01 RLast= 7.96D-03 DXMaxT set to 3.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00912 0.01344 0.01728 0.02089 0.02123 Eigenvalues --- 0.02141 0.02141 0.02153 0.02159 0.02167 Eigenvalues --- 0.02185 0.02260 0.13752 0.15997 0.16000 Eigenvalues --- 0.16025 0.17147 0.21623 0.22704 0.23525 Eigenvalues --- 0.23714 0.24999 0.26536 0.29678 0.30000 Eigenvalues --- 0.35268 0.35409 0.35472 0.35742 0.38023 Eigenvalues --- 0.39964 0.43070 0.43372 0.46009 0.47135 Eigenvalues --- 0.49089 0.53643 0.54008 0.97568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02358695D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97287 0.03804 -0.01091 Iteration 1 RMS(Cart)= 0.00020274 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 -0.00025 0.00003 -0.00056 -0.00053 2.63730 R2 2.62936 0.00020 -0.00002 0.00046 0.00044 2.62980 R3 3.32230 0.00005 -0.00001 0.00021 0.00020 3.32249 R4 2.63823 0.00022 -0.00001 0.00047 0.00046 2.63869 R5 2.05011 0.00000 -0.00000 0.00001 0.00001 2.05012 R6 2.63163 -0.00024 0.00001 -0.00052 -0.00051 2.63111 R7 2.05235 -0.00002 0.00000 -0.00006 -0.00006 2.05229 R8 2.64598 0.00006 -0.00002 0.00029 0.00027 2.64624 R9 2.04927 0.00005 0.00000 0.00010 0.00010 2.04937 R10 2.64802 -0.00000 -0.00003 -0.00011 -0.00013 2.64788 R11 2.81312 0.00009 -0.00012 0.00050 0.00038 2.81349 R12 2.04668 -0.00009 0.00003 -0.00026 -0.00023 2.04645 R13 2.56355 0.00007 -0.00003 0.00016 0.00014 2.56368 R14 2.29469 -0.00021 0.00002 -0.00026 -0.00024 2.29445 R15 1.84293 -0.00017 -0.00001 -0.00027 -0.00028 1.84265 A1 2.11884 -0.00006 0.00001 -0.00018 -0.00017 2.11867 A2 2.08246 0.00003 0.00001 0.00009 0.00010 2.08256 A3 2.08189 0.00003 -0.00002 0.00008 0.00007 2.08196 A4 2.07943 0.00002 0.00000 0.00008 0.00008 2.07951 A5 2.09303 -0.00003 0.00001 -0.00021 -0.00020 2.09283 A6 2.11073 0.00001 -0.00002 0.00013 0.00012 2.11084 A7 2.10139 0.00006 -0.00002 0.00017 0.00015 2.10155 A8 2.08573 -0.00004 0.00001 -0.00019 -0.00018 2.08555 A9 2.09607 -0.00002 0.00000 0.00002 0.00002 2.09609 A10 2.09149 -0.00004 -0.00001 -0.00017 -0.00019 2.09130 A11 2.11867 0.00008 0.00000 0.00054 0.00055 2.11922 A12 2.07302 -0.00004 0.00001 -0.00037 -0.00036 2.07266 A13 2.10038 0.00002 0.00005 0.00005 0.00010 2.10048 A14 2.05906 0.00001 -0.00008 0.00014 0.00005 2.05911 A15 2.12374 -0.00003 0.00004 -0.00019 -0.00015 2.12359 A16 2.07484 -0.00000 -0.00003 0.00005 0.00002 2.07486 A17 2.10488 -0.00004 0.00002 -0.00029 -0.00027 2.10461 A18 2.10346 0.00004 0.00001 0.00023 0.00025 2.10371 A19 1.97238 -0.00004 -0.00016 -0.00000 -0.00016 1.97222 A20 2.17738 -0.00012 -0.00002 -0.00027 -0.00029 2.17709 A21 2.13342 0.00016 0.00018 0.00027 0.00045 2.13388 A22 1.84764 -0.00018 -0.00013 -0.00061 -0.00074 1.84689 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-5.117840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3914 -DE/DX = 0.0002 ! ! R3 R(1,15) 1.7581 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,14) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3926 -DE/DX = -0.0002 ! ! R7 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0001 ! ! R9 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4886 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0831 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.3566 -DE/DX = 0.0001 ! ! R14 R(8,11) 1.2143 -DE/DX = -0.0002 ! ! R15 R(9,10) 0.9752 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 121.4004 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 119.3161 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.2835 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1424 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9219 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.401 -DE/DX = 0.0001 ! ! A8 A(2,3,13) 119.5033 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.0957 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8334 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.3911 -DE/DX = 0.0001 ! ! A12 A(5,4,12) 118.7754 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3431 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9754 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.6814 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8797 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6008 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5195 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0092 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.7547 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.2361 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 105.8617 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031555 -0.000000 0.010169 2 6 0 0.000442 -0.000000 1.405683 3 6 0 1.235070 -0.000000 2.057423 4 6 0 2.419010 0.000000 1.324201 5 6 0 2.371689 0.000000 -0.075190 6 6 0 1.139139 -0.000000 -0.741805 7 1 0 1.099204 -0.000000 -1.824123 8 6 0 3.662026 0.000000 -0.817532 9 8 0 3.498982 0.000000 -2.164268 10 1 0 4.398249 0.000000 -2.541633 11 8 0 4.759551 0.000000 -0.297958 12 1 0 3.386623 0.000000 1.813798 13 1 0 1.266805 -0.000000 3.143015 14 1 0 -0.927172 -0.000000 1.968250 15 17 0 -1.583813 -0.000000 -0.815271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395881 0.000000 3 C 2.407403 1.396091 0.000000 4 C 2.780639 2.419940 1.392598 0.000000 5 C 2.404760 2.795674 2.416597 1.400191 0.000000 6 C 1.391398 2.430706 2.800871 2.430320 1.401270 7 H 2.154818 3.411586 3.883923 3.413771 2.162865 8 C 3.785186 4.283675 3.762376 2.476309 1.488637 9 O 4.146428 4.998432 4.790404 3.651816 2.373823 10 H 5.112227 5.909484 5.581847 4.343048 3.192223 11 O 4.801004 5.054850 4.239078 2.847724 2.398231 12 H 3.864844 3.410685 2.165302 1.084426 2.144380 13 H 3.391233 2.149883 1.086056 2.153058 3.402589 14 H 2.153186 1.084874 2.164080 3.407600 3.880481 15 Cl 1.758083 2.728095 4.024733 4.538715 4.024142 6 7 8 9 10 6 C 0.000000 7 H 1.083054 0.000000 8 C 2.524023 2.753413 0.000000 9 O 2.755406 2.423764 1.356570 0.000000 10 H 3.723061 3.376170 1.874714 0.975236 0.000000 11 O 3.647518 3.965769 1.214298 2.252143 2.272580 12 H 3.403277 4.297296 2.645703 3.979653 4.471372 13 H 3.886917 4.969964 4.628500 5.757592 6.490082 14 H 3.407937 4.299801 5.368549 6.055456 6.978478 15 Cl 2.723943 2.866419 5.245839 5.258764 6.226186 11 12 13 14 15 11 O 0.000000 12 H 2.518818 0.000000 13 H 4.903016 2.502088 0.000000 14 H 6.121643 4.316559 2.488696 0.000000 15 Cl 6.364423 5.622921 4.877915 2.859924 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378623 0.464288 0.000000 2 6 0 -1.938137 -0.814550 0.000000 3 6 0 -1.093530 -1.926175 -0.000000 4 6 0 0.289195 -1.760647 -0.000000 5 6 0 0.836451 -0.471831 -0.000000 6 6 0 0.000000 0.652405 0.000000 7 1 0 0.420234 1.650608 0.000000 8 6 0 2.319494 -0.342905 -0.000000 9 8 0 2.739615 0.946972 -0.000000 10 1 0 3.714146 0.909891 -0.000000 11 8 0 3.095526 -1.276871 -0.000000 12 1 0 0.960075 -2.612645 -0.000000 13 1 0 -1.522580 -2.923889 -0.000000 14 1 0 -3.016476 -0.933441 0.000000 15 17 0 -2.437978 1.867363 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2175032 0.7024246 0.5334477 ********************************************************************** 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 -- -101.55565 -19.20520 -19.14632 -10.33126 -10.26540 Alpha occ. eigenvalues -- -10.22321 -10.22012 -10.21879 -10.21475 -10.21203 Alpha occ. eigenvalues -- -9.47194 -7.23595 -7.22619 -7.22587 -1.11336 Alpha occ. eigenvalues -- -1.02165 -0.90225 -0.84973 -0.78405 -0.74870 Alpha occ. eigenvalues -- -0.67702 -0.62881 -0.58973 -0.54132 -0.50752 Alpha occ. eigenvalues -- -0.48537 -0.47507 -0.45709 -0.45682 -0.44302 Alpha occ. eigenvalues -- -0.41095 -0.40267 -0.38308 -0.37254 -0.34302 Alpha occ. eigenvalues -- -0.32554 -0.32124 -0.28584 -0.27683 -0.25778 Alpha virt. eigenvalues -- -0.06007 -0.02295 0.02209 0.04583 0.06960 Alpha virt. eigenvalues -- 0.10941 0.14794 0.15398 0.15718 0.17810 Alpha virt. eigenvalues -- 0.23385 0.25086 0.25991 0.27897 0.28385 Alpha virt. eigenvalues -- 0.33843 0.36753 0.38939 0.40123 0.42575 Alpha virt. eigenvalues -- 0.43742 0.49877 0.50368 0.51331 0.53472 Alpha virt. eigenvalues -- 0.54225 0.55269 0.57712 0.58561 0.58669 Alpha virt. eigenvalues -- 0.59483 0.61654 0.62077 0.63764 0.67226 Alpha virt. eigenvalues -- 0.68201 0.73789 0.74768 0.75018 0.78464 Alpha virt. eigenvalues -- 0.80185 0.81238 0.82322 0.84275 0.86639 Alpha virt. eigenvalues -- 0.86703 0.88386 0.90410 0.90567 0.92641 Alpha virt. eigenvalues -- 0.93276 0.96439 0.97788 1.00647 1.03360 Alpha virt. eigenvalues -- 1.05991 1.07907 1.08802 1.14955 1.18550 Alpha virt. eigenvalues -- 1.22353 1.23753 1.26738 1.28873 1.31457 Alpha virt. eigenvalues -- 1.38013 1.39006 1.43197 1.43513 1.45714 Alpha virt. eigenvalues -- 1.46769 1.46847 1.51735 1.53877 1.66915 Alpha virt. eigenvalues -- 1.68195 1.74602 1.76112 1.76776 1.80563 Alpha virt. eigenvalues -- 1.84940 1.85958 1.88578 1.90517 1.91598 Alpha virt. eigenvalues -- 1.97366 2.00031 2.03702 2.06348 2.12096 Alpha virt. eigenvalues -- 2.12662 2.13182 2.13809 2.25272 2.26189 Alpha virt. eigenvalues -- 2.27842 2.30466 2.38116 2.46254 2.46915 Alpha virt. eigenvalues -- 2.57422 2.58946 2.59654 2.64060 2.67962 Alpha virt. eigenvalues -- 2.69134 2.73659 2.75110 2.81708 2.88242 Alpha virt. eigenvalues -- 2.96301 3.07547 3.14785 3.38498 3.85368 Alpha virt. eigenvalues -- 4.04121 4.07226 4.08790 4.20826 4.23760 Alpha virt. eigenvalues -- 4.33664 4.36491 4.46944 4.69224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976465 0.526986 -0.021707 -0.037789 -0.008718 0.476925 2 C 0.526986 4.918237 0.519900 -0.032840 -0.032624 -0.045429 3 C -0.021707 0.519900 4.908029 0.488876 -0.017200 -0.038485 4 C -0.037789 -0.032840 0.488876 4.999097 0.519943 -0.080617 5 C -0.008718 -0.032624 -0.017200 0.519943 4.940090 0.468337 6 C 0.476925 -0.045429 -0.038485 -0.080617 0.468337 5.100488 7 H -0.044735 0.004190 0.000141 0.005122 -0.031229 0.359276 8 C 0.004434 0.000351 0.007377 -0.042432 0.298704 -0.033672 9 O 0.000373 0.000001 -0.000055 0.004505 -0.091396 0.000891 10 H 0.000011 0.000001 0.000001 -0.000265 0.011288 -0.000508 11 O -0.000069 -0.000011 0.000877 0.001307 -0.091967 0.004127 12 H 0.000298 0.004374 -0.041567 0.356759 -0.039102 0.005719 13 H 0.004361 -0.041649 0.362304 -0.037190 0.003129 0.000930 14 H -0.041593 0.362146 -0.037530 0.004275 0.000466 0.004440 15 Cl 0.239324 -0.066915 0.004407 0.000558 0.004009 -0.065389 7 8 9 10 11 12 1 C -0.044735 0.004434 0.000373 0.000011 -0.000069 0.000298 2 C 0.004190 0.000351 0.000001 0.000001 -0.000011 0.004374 3 C 0.000141 0.007377 -0.000055 0.000001 0.000877 -0.041567 4 C 0.005122 -0.042432 0.004505 -0.000265 0.001307 0.356759 5 C -0.031229 0.298704 -0.091396 0.011288 -0.091967 -0.039102 6 C 0.359276 -0.033672 0.000891 -0.000508 0.004127 0.005719 7 H 0.525261 -0.010418 0.009180 -0.000303 0.000110 -0.000139 8 C -0.010418 4.397243 0.279812 -0.008838 0.572587 -0.009425 9 O 0.009180 0.279812 8.250052 0.221058 -0.094193 0.000310 10 H -0.000303 -0.008838 0.221058 0.351165 0.010647 -0.000030 11 O 0.000110 0.572587 -0.094193 0.010647 8.052836 0.012717 12 H -0.000139 -0.009425 0.000310 -0.000030 0.012717 0.542686 13 H 0.000015 -0.000179 0.000000 -0.000000 0.000002 -0.004322 14 H -0.000147 0.000007 0.000000 -0.000000 -0.000000 -0.000135 15 Cl -0.000465 -0.000105 -0.000006 -0.000001 0.000000 0.000012 13 14 15 1 C 0.004361 -0.041593 0.239324 2 C -0.041649 0.362146 -0.066915 3 C 0.362304 -0.037530 0.004407 4 C -0.037190 0.004275 0.000558 5 C 0.003129 0.000466 0.004009 6 C 0.000930 0.004440 -0.065389 7 H 0.000015 -0.000147 -0.000465 8 C -0.000179 0.000007 -0.000105 9 O 0.000000 0.000000 -0.000006 10 H -0.000000 -0.000000 -0.000001 11 O 0.000002 -0.000000 0.000000 12 H -0.004322 -0.000135 0.000012 13 H 0.567775 -0.005405 -0.000151 14 H -0.005405 0.550814 -0.000364 15 Cl -0.000151 -0.000364 16.898581 Mulliken charges: 1 1 C -0.074565 2 C -0.116717 3 C -0.135369 4 C -0.149307 5 C 0.066270 6 C -0.157033 7 H 0.184140 8 C 0.544554 9 O -0.580534 10 H 0.415774 11 O -0.468970 12 H 0.171845 13 H 0.150380 14 H 0.163026 15 Cl -0.013495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074565 2 C 0.046309 3 C 0.015012 4 C 0.022538 5 C 0.066270 6 C 0.027107 8 C 0.544554 9 O -0.164760 11 O -0.468970 15 Cl -0.013495 Electronic spatial extent (au): = 1896.4718 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2584 Y= -0.2832 Z= -0.0000 Tot= 0.3834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3664 YY= -61.8175 ZZ= -64.6023 XY= 10.7273 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8957 YY= 0.4445 ZZ= -2.3402 XY= 10.7273 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5401 YYY= -2.1549 ZZZ= -0.0000 XYY= -4.7298 XXY= 23.1132 XXZ= -0.0000 XZZ= 8.1667 YZZ= 3.6995 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1414.8361 YYYY= -698.6749 ZZZZ= -63.0720 XXXY= 293.5720 XXXZ= 0.0000 YYYX= 172.2233 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -392.4987 XXZZ= -271.6184 YYZZ= -141.0936 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 50.8609 N-N= 5.484368693146D+02 E-N=-3.169911172379D+03 KE= 8.751328709758D+02 Symmetry A' KE= 8.145654451766D+02 Symmetry A" KE= 6.056742579920D+01 B after Tr= 0.020300 0.000000 -0.021532 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 Cl,1,B14,2,A13,3,D12,0 Variables: B1=1.39588051 B2=1.39609117 B3=1.39259754 B4=1.40019128 B5=1.39139827 B6=1.08305421 B7=1.4886368 B8=1.35657027 B9=0.97523641 B10=1.21429754 B11=1.08442569 B12=1.08605577 B13=1.08487361 B14=1.75808285 A1=119.14236372 A2=120.40095847 A3=119.83343879 A4=121.40041181 A5=120.6008049 A6=121.6814428 A7=113.00920101 A8=105.86170453 A9=124.75471667 A10=118.77544445 A11=120.0957453 A12=119.92189769 A13=119.31610266 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C7H5Cl1O2\BESSELMAN\11-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O2Cl syn met achloro benzoic acid conformer 1\\0,1\C,-0.0315554485,0.,0.0101688958\ C,0.0004424316,0.,1.4056826159\C,1.2350700747,0.,2.0574227017\C,2.4190 10212,0.,1.3242012689\C,2.3716890342,0.,-0.0751901439\C,1.1391385083,0 .,-0.7418050474\H,1.0992035915,0.,-1.8241227538\C,3.6620256646,0.,-0.8 175316427\O,3.498981592,0.,-2.1642682687\H,4.3982488832,0.,-2.54163334 38\O,4.7595508674,0.,-0.2979578351\H,3.3866227764,0.,1.8137980453\H,1. 2668050462,0.,3.1430147165\H,-0.9271721987,0.,1.9682498175\Cl,-1.58381 31274,0.,-0.8152712264\\Version=ES64L-G16RevC.01\State=1-A'\HF=-880.41 69234\RMSD=5.597e-09\RMSF=1.515e-04\Dipole=-0.0451852,0.,0.1439182\Qua drupole=-4.8820051,-1.7398853,6.6218904,0.,-5.5510877,0.\PG=CS [SG(C7H 5Cl1O2)]\\@ The archive entry for this job was punched. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 5 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 1.7 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 15:04:45 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-13362/513689/Gau-9842.chk" ------------------------------------------------ C7H5O2Cl syn metachloro benzoic acid conformer 1 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0315554485,0.,0.0101688958 C,0,0.0004424316,0.,1.4056826159 C,0,1.2350700747,0.,2.0574227017 C,0,2.419010212,0.,1.3242012689 C,0,2.3716890342,0.,-0.0751901439 C,0,1.1391385083,0.,-0.7418050474 H,0,1.0992035915,0.,-1.8241227538 C,0,3.6620256646,0.,-0.8175316427 O,0,3.498981592,0.,-2.1642682687 H,0,4.3982488832,0.,-2.5416333438 O,0,4.7595508674,0.,-0.2979578351 H,0,3.3866227764,0.,1.8137980453 H,0,1.2668050462,0.,3.1430147165 H,0,-0.9271721987,0.,1.9682498175 Cl,0,-1.5838131274,0.,-0.8152712264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3914 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.7581 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3926 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4013 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4886 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3566 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9752 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4004 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.3161 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.2835 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1424 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9219 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.9357 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.401 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5033 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.0957 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8334 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.3911 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 118.7754 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3431 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 117.9754 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.6814 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8797 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.6008 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.5195 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 113.0092 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 124.7547 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 122.2361 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 105.8617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,11) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,8,9,10) 0.0 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 -0.031555 -0.000000 0.010169 2 6 0 0.000442 -0.000000 1.405683 3 6 0 1.235070 -0.000000 2.057423 4 6 0 2.419010 0.000000 1.324201 5 6 0 2.371689 0.000000 -0.075190 6 6 0 1.139139 -0.000000 -0.741805 7 1 0 1.099204 -0.000000 -1.824123 8 6 0 3.662026 0.000000 -0.817532 9 8 0 3.498982 0.000000 -2.164268 10 1 0 4.398249 0.000000 -2.541633 11 8 0 4.759551 0.000000 -0.297958 12 1 0 3.386623 0.000000 1.813798 13 1 0 1.266805 -0.000000 3.143015 14 1 0 -0.927172 -0.000000 1.968250 15 17 0 -1.583813 -0.000000 -0.815271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395881 0.000000 3 C 2.407403 1.396091 0.000000 4 C 2.780639 2.419940 1.392598 0.000000 5 C 2.404760 2.795674 2.416597 1.400191 0.000000 6 C 1.391398 2.430706 2.800871 2.430320 1.401270 7 H 2.154818 3.411586 3.883923 3.413771 2.162865 8 C 3.785186 4.283675 3.762376 2.476309 1.488637 9 O 4.146428 4.998432 4.790404 3.651816 2.373823 10 H 5.112227 5.909484 5.581847 4.343048 3.192223 11 O 4.801004 5.054850 4.239078 2.847724 2.398231 12 H 3.864844 3.410685 2.165302 1.084426 2.144380 13 H 3.391233 2.149883 1.086056 2.153058 3.402589 14 H 2.153186 1.084874 2.164080 3.407600 3.880481 15 Cl 1.758083 2.728095 4.024733 4.538715 4.024142 6 7 8 9 10 6 C 0.000000 7 H 1.083054 0.000000 8 C 2.524023 2.753413 0.000000 9 O 2.755406 2.423764 1.356570 0.000000 10 H 3.723061 3.376170 1.874714 0.975236 0.000000 11 O 3.647518 3.965769 1.214298 2.252143 2.272580 12 H 3.403277 4.297296 2.645703 3.979653 4.471372 13 H 3.886917 4.969964 4.628500 5.757592 6.490082 14 H 3.407937 4.299801 5.368549 6.055456 6.978478 15 Cl 2.723943 2.866419 5.245839 5.258764 6.226186 11 12 13 14 15 11 O 0.000000 12 H 2.518818 0.000000 13 H 4.903016 2.502088 0.000000 14 H 6.121643 4.316559 2.488696 0.000000 15 Cl 6.364423 5.622921 4.877915 2.859924 0.000000 Stoichiometry C7H5ClO2 Framework group CS[SG(C7H5ClO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378623 0.464288 -0.000000 2 6 0 -1.938137 -0.814550 -0.000000 3 6 0 -1.093530 -1.926175 -0.000000 4 6 0 0.289195 -1.760647 0.000000 5 6 0 0.836451 -0.471831 0.000000 6 6 0 0.000000 0.652405 -0.000000 7 1 0 0.420234 1.650608 -0.000000 8 6 0 2.319494 -0.342905 0.000000 9 8 0 2.739615 0.946972 0.000000 10 1 0 3.714146 0.909891 0.000000 11 8 0 3.095526 -1.276871 0.000000 12 1 0 0.960075 -2.612645 0.000000 13 1 0 -1.522580 -2.923889 -0.000000 14 1 0 -3.016476 -0.933441 -0.000000 15 17 0 -2.437978 1.867363 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2175032 0.7024246 0.5334477 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 123 symmetry adapted basis functions of A' symmetry. There are 41 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 548.4368693146 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= 4.58D-04 NBF= 123 41 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 123 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/513689/Gau-9842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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) = -880.416923382 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0060 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. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.03D-14 2.08D-09 XBig12= 1.44D+02 7.43D+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= 2.58D+01 1.30D+00. 45 vectors produced by pass 2 Test12= 1.03D-14 2.08D-09 XBig12= 2.92D-01 8.46D-02. 45 vectors produced by pass 3 Test12= 1.03D-14 2.08D-09 XBig12= 1.56D-03 7.70D-03. 45 vectors produced by pass 4 Test12= 1.03D-14 2.08D-09 XBig12= 2.83D-06 2.90D-04. 40 vectors produced by pass 5 Test12= 1.03D-14 2.08D-09 XBig12= 3.23D-09 6.94D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 2.08D-09 XBig12= 3.20D-12 2.18D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 2.08D-09 XBig12= 2.54D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 274 with 48 vectors. Isotropic polarizability for W= 0.000000 84.67 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 -- -101.55565 -19.20520 -19.14632 -10.33126 -10.26541 Alpha occ. eigenvalues -- -10.22321 -10.22012 -10.21879 -10.21475 -10.21203 Alpha occ. eigenvalues -- -9.47194 -7.23595 -7.22619 -7.22587 -1.11336 Alpha occ. eigenvalues -- -1.02165 -0.90225 -0.84973 -0.78405 -0.74870 Alpha occ. eigenvalues -- -0.67702 -0.62881 -0.58973 -0.54132 -0.50752 Alpha occ. eigenvalues -- -0.48537 -0.47507 -0.45709 -0.45682 -0.44302 Alpha occ. eigenvalues -- -0.41095 -0.40267 -0.38308 -0.37254 -0.34302 Alpha occ. eigenvalues -- -0.32554 -0.32124 -0.28584 -0.27683 -0.25778 Alpha virt. eigenvalues -- -0.06007 -0.02295 0.02209 0.04583 0.06960 Alpha virt. eigenvalues -- 0.10941 0.14794 0.15398 0.15718 0.17810 Alpha virt. eigenvalues -- 0.23385 0.25086 0.25991 0.27897 0.28385 Alpha virt. eigenvalues -- 0.33843 0.36753 0.38939 0.40123 0.42575 Alpha virt. eigenvalues -- 0.43742 0.49877 0.50368 0.51331 0.53472 Alpha virt. eigenvalues -- 0.54225 0.55269 0.57712 0.58561 0.58669 Alpha virt. eigenvalues -- 0.59483 0.61654 0.62077 0.63764 0.67226 Alpha virt. eigenvalues -- 0.68201 0.73789 0.74768 0.75018 0.78464 Alpha virt. eigenvalues -- 0.80185 0.81238 0.82322 0.84275 0.86639 Alpha virt. eigenvalues -- 0.86703 0.88386 0.90410 0.90567 0.92641 Alpha virt. eigenvalues -- 0.93276 0.96439 0.97788 1.00647 1.03360 Alpha virt. eigenvalues -- 1.05991 1.07907 1.08802 1.14955 1.18550 Alpha virt. eigenvalues -- 1.22353 1.23753 1.26738 1.28873 1.31457 Alpha virt. eigenvalues -- 1.38013 1.39006 1.43197 1.43513 1.45714 Alpha virt. eigenvalues -- 1.46769 1.46846 1.51735 1.53877 1.66915 Alpha virt. eigenvalues -- 1.68195 1.74602 1.76112 1.76776 1.80563 Alpha virt. eigenvalues -- 1.84940 1.85958 1.88578 1.90517 1.91598 Alpha virt. eigenvalues -- 1.97366 2.00031 2.03702 2.06348 2.12096 Alpha virt. eigenvalues -- 2.12662 2.13182 2.13809 2.25272 2.26189 Alpha virt. eigenvalues -- 2.27842 2.30466 2.38116 2.46254 2.46915 Alpha virt. eigenvalues -- 2.57422 2.58946 2.59654 2.64060 2.67962 Alpha virt. eigenvalues -- 2.69134 2.73659 2.75110 2.81708 2.88241 Alpha virt. eigenvalues -- 2.96301 3.07547 3.14785 3.38498 3.85368 Alpha virt. eigenvalues -- 4.04121 4.07226 4.08790 4.20826 4.23760 Alpha virt. eigenvalues -- 4.33664 4.36491 4.46944 4.69224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976465 0.526986 -0.021707 -0.037789 -0.008718 0.476925 2 C 0.526986 4.918237 0.519900 -0.032840 -0.032624 -0.045430 3 C -0.021707 0.519900 4.908029 0.488876 -0.017200 -0.038485 4 C -0.037789 -0.032840 0.488876 4.999097 0.519943 -0.080617 5 C -0.008718 -0.032624 -0.017200 0.519943 4.940090 0.468337 6 C 0.476925 -0.045430 -0.038485 -0.080617 0.468337 5.100488 7 H -0.044735 0.004190 0.000141 0.005122 -0.031229 0.359276 8 C 0.004434 0.000351 0.007377 -0.042432 0.298703 -0.033672 9 O 0.000373 0.000001 -0.000055 0.004505 -0.091396 0.000891 10 H 0.000011 0.000001 0.000001 -0.000265 0.011288 -0.000508 11 O -0.000069 -0.000011 0.000877 0.001307 -0.091967 0.004127 12 H 0.000298 0.004374 -0.041567 0.356759 -0.039102 0.005719 13 H 0.004361 -0.041649 0.362304 -0.037190 0.003129 0.000930 14 H -0.041593 0.362146 -0.037530 0.004275 0.000466 0.004440 15 Cl 0.239324 -0.066915 0.004407 0.000558 0.004009 -0.065389 7 8 9 10 11 12 1 C -0.044735 0.004434 0.000373 0.000011 -0.000069 0.000298 2 C 0.004190 0.000351 0.000001 0.000001 -0.000011 0.004374 3 C 0.000141 0.007377 -0.000055 0.000001 0.000877 -0.041567 4 C 0.005122 -0.042432 0.004505 -0.000265 0.001307 0.356759 5 C -0.031229 0.298703 -0.091396 0.011288 -0.091967 -0.039102 6 C 0.359276 -0.033672 0.000891 -0.000508 0.004127 0.005719 7 H 0.525261 -0.010418 0.009180 -0.000303 0.000110 -0.000139 8 C -0.010418 4.397244 0.279812 -0.008838 0.572587 -0.009425 9 O 0.009180 0.279812 8.250051 0.221058 -0.094193 0.000310 10 H -0.000303 -0.008838 0.221058 0.351165 0.010647 -0.000030 11 O 0.000110 0.572587 -0.094193 0.010647 8.052836 0.012717 12 H -0.000139 -0.009425 0.000310 -0.000030 0.012717 0.542685 13 H 0.000015 -0.000179 0.000000 -0.000000 0.000002 -0.004322 14 H -0.000147 0.000007 0.000000 -0.000000 -0.000000 -0.000135 15 Cl -0.000465 -0.000105 -0.000006 -0.000001 0.000000 0.000012 13 14 15 1 C 0.004361 -0.041593 0.239324 2 C -0.041649 0.362146 -0.066915 3 C 0.362304 -0.037530 0.004407 4 C -0.037190 0.004275 0.000558 5 C 0.003129 0.000466 0.004009 6 C 0.000930 0.004440 -0.065389 7 H 0.000015 -0.000147 -0.000465 8 C -0.000179 0.000007 -0.000105 9 O 0.000000 0.000000 -0.000006 10 H -0.000000 -0.000000 -0.000001 11 O 0.000002 -0.000000 0.000000 12 H -0.004322 -0.000135 0.000012 13 H 0.567775 -0.005405 -0.000151 14 H -0.005405 0.550814 -0.000364 15 Cl -0.000151 -0.000364 16.898581 Mulliken charges: 1 1 C -0.074565 2 C -0.116717 3 C -0.135369 4 C -0.149307 5 C 0.066270 6 C -0.157033 7 H 0.184140 8 C 0.544554 9 O -0.580533 10 H 0.415773 11 O -0.468970 12 H 0.171845 13 H 0.150381 14 H 0.163026 15 Cl -0.013495 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074565 2 C 0.046309 3 C 0.015012 4 C 0.022538 5 C 0.066270 6 C 0.027107 8 C 0.544554 9 O -0.164760 11 O -0.468970 15 Cl -0.013495 APT charges: 1 1 C 0.386966 2 C -0.071338 3 C -0.011569 4 C -0.030309 5 C -0.173577 6 C -0.085390 7 H 0.087584 8 C 1.260006 9 O -0.711634 10 H 0.301750 11 O -0.765686 12 H 0.075093 13 H 0.024798 14 H 0.056277 15 Cl -0.342970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386966 2 C -0.015062 3 C 0.013228 4 C 0.044784 5 C -0.173577 6 C 0.002195 8 C 1.260006 9 O -0.409884 11 O -0.765686 15 Cl -0.342970 Electronic spatial extent (au): = 1896.4718 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2584 Y= -0.2832 Z= -0.0000 Tot= 0.3834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3664 YY= -61.8175 ZZ= -64.6023 XY= 10.7273 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8957 YY= 0.4445 ZZ= -2.3402 XY= 10.7273 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5401 YYY= -2.1549 ZZZ= -0.0000 XYY= -4.7298 XXY= 23.1132 XXZ= -0.0000 XZZ= 8.1667 YZZ= 3.6995 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1414.8359 YYYY= -698.6748 ZZZZ= -63.0719 XXXY= 293.5720 XXXZ= -0.0000 YYYX= 172.2232 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -392.4986 XXZZ= -271.6184 YYZZ= -141.0936 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 50.8609 N-N= 5.484368693146D+02 E-N=-3.169911173721D+03 KE= 8.751328699263D+02 Symmetry A' KE= 8.145654446781D+02 Symmetry A" KE= 6.056742524822D+01 Exact polarizability: 119.263 -9.956 102.447 0.000 -0.000 32.303 Approx polarizability: 182.838 -17.894 175.789 0.000 -0.000 49.458 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9047 -0.7731 -0.0033 0.0020 0.0028 4.5361 Low frequencies --- 60.4901 148.8652 158.6978 Diagonal vibrational polarizability: 14.1563779 9.7650354 26.6152092 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 -- 60.4881 148.8650 158.6978 Red. masses -- 12.0766 5.1047 9.9125 Frc consts -- 0.0260 0.0667 0.1471 IR Inten -- 1.9759 0.2453 1.5082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.13 -0.01 -0.10 -0.00 2 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.13 -0.07 -0.07 0.00 3 6 0.00 -0.00 -0.21 -0.00 -0.00 -0.10 -0.10 -0.11 0.00 4 6 -0.00 -0.00 -0.12 -0.00 -0.00 0.10 -0.08 -0.18 -0.00 5 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.29 -0.05 -0.20 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.39 -0.02 -0.19 -0.00 7 1 -0.00 0.00 0.08 0.00 -0.00 0.53 0.02 -0.21 -0.00 8 6 0.00 0.00 0.06 -0.00 0.00 0.03 -0.08 0.04 -0.00 9 8 -0.00 0.00 -0.52 -0.00 0.00 -0.16 -0.40 0.16 0.00 10 1 -0.00 0.00 -0.35 -0.00 0.00 -0.40 -0.39 0.41 0.00 11 8 0.00 0.00 0.59 0.00 0.00 -0.14 0.14 0.24 0.00 12 1 -0.00 -0.00 -0.13 -0.00 -0.00 0.01 -0.13 -0.22 -0.00 13 1 0.00 -0.00 -0.30 -0.00 -0.00 -0.29 -0.15 -0.09 0.00 14 1 0.00 -0.00 -0.18 -0.00 -0.00 -0.37 -0.08 -0.04 0.00 15 17 0.00 0.00 0.15 0.00 0.00 -0.09 0.28 0.10 0.00 4 5 6 A" A' A' Frequencies -- 203.4491 308.2001 376.4635 Red. masses -- 4.7740 7.2830 9.1091 Frc consts -- 0.1164 0.4076 0.7606 IR Inten -- 0.0600 0.8325 5.8166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.23 0.15 0.17 -0.00 -0.26 -0.12 -0.00 2 6 -0.00 -0.00 -0.31 0.03 0.23 -0.00 -0.25 -0.15 0.00 3 6 0.00 0.00 0.03 -0.15 0.12 -0.00 -0.09 -0.06 -0.00 4 6 0.00 -0.00 0.32 -0.11 -0.09 0.00 -0.05 -0.06 -0.00 5 6 -0.00 0.00 0.09 0.08 -0.17 0.00 0.04 -0.06 0.00 6 6 -0.00 -0.00 -0.15 0.19 -0.02 -0.00 -0.20 -0.19 0.00 7 1 -0.00 -0.00 -0.21 0.35 -0.09 -0.00 -0.30 -0.14 -0.00 8 6 0.00 -0.00 0.02 0.12 -0.14 -0.00 0.20 0.03 0.00 9 8 -0.00 0.00 -0.01 -0.14 -0.05 -0.00 0.34 -0.01 0.00 10 1 -0.00 0.00 -0.13 -0.13 0.16 0.00 0.33 -0.20 -0.00 11 8 0.00 0.00 -0.08 0.34 0.04 -0.00 0.31 0.11 -0.00 12 1 -0.00 -0.00 0.61 -0.25 -0.21 0.00 -0.13 -0.12 -0.00 13 1 0.00 -0.00 0.10 -0.31 0.19 -0.00 -0.01 -0.10 -0.00 14 1 -0.00 -0.00 -0.49 0.01 0.38 -0.00 -0.24 -0.27 0.00 15 17 0.00 0.00 0.12 -0.19 -0.05 0.00 -0.08 0.19 -0.00 7 8 9 A' A" A" Frequencies -- 409.5596 430.2690 494.7950 Red. masses -- 9.1580 3.0312 3.9118 Frc consts -- 0.9051 0.3306 0.5643 IR Inten -- 3.4327 5.7973 0.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.00 -0.00 -0.07 0.00 0.00 0.36 2 6 0.24 -0.11 0.00 0.00 -0.00 -0.17 0.00 0.00 -0.07 3 6 0.31 -0.12 -0.00 0.00 0.00 0.24 -0.00 -0.00 -0.09 4 6 0.28 -0.13 0.00 0.00 0.00 -0.07 -0.00 -0.00 0.20 5 6 0.02 -0.07 0.00 0.00 0.00 -0.19 -0.00 -0.00 -0.21 6 6 -0.01 -0.04 -0.00 -0.00 0.00 0.20 0.00 -0.00 -0.02 7 1 0.07 -0.08 -0.00 -0.00 0.00 0.54 0.00 -0.00 -0.22 8 6 -0.03 -0.12 0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.17 9 8 -0.23 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 10 1 -0.22 0.15 -0.00 -0.00 0.00 0.35 0.00 -0.00 0.52 11 8 -0.02 -0.11 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.05 12 1 0.40 -0.04 0.00 0.00 0.00 -0.08 -0.00 -0.00 0.43 13 1 0.28 -0.10 -0.00 0.00 -0.00 0.56 -0.00 -0.00 -0.29 14 1 0.26 -0.34 0.00 0.00 -0.00 -0.29 0.00 0.00 -0.39 15 17 -0.17 0.28 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 10 11 12 A' A" A' Frequencies -- 517.0285 619.2239 642.4014 Red. masses -- 6.4567 1.3659 5.0736 Frc consts -- 1.0169 0.3086 1.2336 IR Inten -- 7.3196 89.6343 43.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 -0.00 0.00 -0.10 0.06 0.04 0.00 2 6 -0.12 -0.08 0.00 -0.00 0.00 0.06 0.16 -0.06 -0.00 3 6 0.05 0.08 -0.00 0.00 0.00 -0.05 -0.04 -0.22 0.00 4 6 0.01 0.30 0.00 0.00 -0.00 0.04 -0.08 -0.01 -0.00 5 6 0.03 0.22 -0.00 0.00 -0.00 0.08 -0.20 0.06 0.00 6 6 -0.12 0.15 0.00 -0.00 -0.00 0.03 0.00 0.22 -0.00 7 1 -0.37 0.26 -0.00 0.00 -0.00 0.05 0.06 0.20 -0.00 8 6 0.11 -0.20 -0.00 -0.00 0.00 -0.05 -0.19 -0.03 0.00 9 8 -0.23 -0.16 0.00 0.00 0.00 -0.06 0.05 -0.21 -0.00 10 1 -0.21 0.26 0.00 0.00 -0.00 0.96 0.04 -0.72 0.00 11 8 0.24 -0.12 0.00 -0.00 0.00 -0.01 0.13 0.23 -0.00 12 1 0.08 0.36 0.00 -0.00 -0.00 -0.01 0.13 0.15 -0.00 13 1 0.27 -0.02 -0.00 0.00 0.00 -0.10 -0.09 -0.20 0.00 14 1 -0.12 -0.16 -0.00 -0.00 -0.00 0.18 0.15 0.04 -0.00 15 17 0.06 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 13 14 15 A" A' A" Frequencies -- 691.5357 697.4763 763.5596 Red. masses -- 2.5172 6.0750 2.6670 Frc consts -- 0.7092 1.7412 0.9161 IR Inten -- 1.2474 35.8287 88.6641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.16 -0.18 0.12 0.00 -0.00 0.00 0.08 2 6 0.00 -0.00 -0.11 -0.03 0.17 -0.00 -0.00 0.00 -0.05 3 6 -0.00 -0.00 0.17 0.19 0.34 0.00 0.00 0.00 -0.06 4 6 -0.00 0.00 -0.14 0.20 -0.07 -0.00 0.00 0.00 -0.04 5 6 0.00 0.00 0.16 -0.05 -0.07 0.00 0.00 -0.00 -0.12 6 6 0.00 0.00 -0.13 -0.17 -0.17 -0.00 -0.00 -0.00 -0.03 7 1 0.00 0.00 -0.45 -0.08 -0.21 -0.00 -0.00 -0.00 0.28 8 6 0.00 0.00 0.08 -0.16 -0.00 0.00 -0.00 0.00 0.31 9 8 -0.00 0.00 -0.05 0.00 -0.18 -0.00 -0.00 -0.00 -0.09 10 1 -0.00 0.00 0.45 -0.01 -0.56 0.00 -0.00 -0.00 0.33 11 8 -0.00 -0.00 -0.03 0.03 0.15 -0.00 0.00 0.00 -0.10 12 1 -0.00 0.00 -0.48 0.09 -0.15 -0.00 0.00 0.00 0.56 13 1 -0.00 -0.00 0.02 0.07 0.40 -0.00 -0.00 0.00 0.50 14 1 -0.00 0.00 -0.48 0.01 -0.14 -0.00 -0.00 -0.00 0.33 15 17 -0.00 0.00 0.00 0.05 -0.08 -0.00 0.00 -0.00 -0.01 16 17 18 A" A' A" Frequencies -- 824.1026 841.1648 919.8353 Red. masses -- 1.7288 6.0433 1.4143 Frc consts -- 0.6918 2.5194 0.7050 IR Inten -- 4.7133 27.9367 5.8416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.21 -0.25 -0.00 -0.00 0.00 0.06 2 6 -0.00 0.00 -0.10 -0.21 -0.10 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.07 0.02 0.10 0.00 -0.00 0.00 0.02 4 6 0.00 0.00 -0.07 -0.00 0.21 0.00 -0.00 0.00 0.04 5 6 0.00 -0.00 0.13 0.19 -0.01 -0.00 0.00 -0.00 0.05 6 6 0.00 -0.00 -0.00 0.26 -0.14 -0.00 -0.00 -0.00 -0.16 7 1 -0.00 -0.00 -0.22 0.19 -0.11 0.00 -0.00 -0.00 0.93 8 6 -0.00 0.00 -0.14 -0.14 0.05 0.00 0.00 0.00 -0.04 9 8 -0.00 -0.00 0.03 -0.05 -0.15 -0.00 -0.00 -0.00 0.01 10 1 -0.00 -0.00 -0.05 -0.06 -0.51 -0.00 -0.00 0.00 -0.01 11 8 -0.00 0.00 0.04 -0.09 0.15 -0.00 0.00 -0.00 0.01 12 1 0.00 0.00 0.28 -0.13 0.12 -0.00 0.00 0.00 -0.22 13 1 -0.00 0.00 0.70 0.42 -0.06 -0.00 -0.00 0.00 -0.10 14 1 -0.00 -0.00 0.56 -0.23 0.03 -0.00 0.00 -0.00 0.21 15 17 -0.00 0.00 -0.00 -0.06 0.06 0.00 0.00 -0.00 -0.00 19 20 21 A" A" A' Frequencies -- 944.7788 996.8714 1016.9606 Red. masses -- 1.3952 1.3068 6.2323 Frc consts -- 0.7337 0.7651 3.7976 IR Inten -- 0.5478 0.4960 3.5514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.04 -0.07 0.00 2 6 0.00 0.00 -0.12 -0.00 -0.00 0.05 -0.36 -0.04 -0.00 3 6 -0.00 -0.00 0.03 0.00 0.00 -0.12 0.02 0.07 0.00 4 6 -0.00 0.00 0.10 0.00 -0.00 0.10 0.23 -0.34 -0.00 5 6 0.00 0.00 -0.06 -0.00 -0.00 -0.02 -0.06 -0.00 0.00 6 6 -0.00 -0.00 0.05 0.00 0.00 -0.01 0.13 0.38 -0.00 7 1 -0.00 -0.00 -0.26 0.00 0.00 0.01 0.05 0.43 0.00 8 6 0.00 0.00 0.05 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 9 8 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.02 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.00 11 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 12 1 0.00 0.00 -0.59 0.00 -0.00 -0.62 0.22 -0.36 0.00 13 1 -0.00 0.00 -0.22 0.00 0.00 0.69 -0.07 0.09 -0.00 14 1 0.00 0.00 0.71 -0.00 -0.00 -0.34 -0.37 -0.05 0.00 15 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 23 24 A' A' A' Frequencies -- 1103.6893 1110.4364 1148.9568 Red. masses -- 2.5532 1.8732 2.5013 Frc consts -- 1.8324 1.3609 1.9454 IR Inten -- 77.4700 14.8342 66.6179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.00 -0.07 0.16 0.00 -0.13 0.15 -0.00 2 6 -0.09 0.10 0.00 -0.11 -0.02 -0.00 0.01 -0.06 -0.00 3 6 -0.08 -0.18 -0.00 0.04 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.13 -0.01 0.00 -0.01 0.07 -0.00 -0.06 -0.03 0.00 5 6 0.11 0.05 -0.00 -0.07 -0.04 0.00 0.17 0.02 -0.00 6 6 -0.02 -0.07 0.00 0.07 -0.02 -0.00 0.06 0.07 0.00 7 1 -0.07 -0.05 -0.00 0.69 -0.28 0.00 0.13 0.06 0.00 8 6 0.06 0.09 0.00 -0.04 -0.06 -0.00 0.08 0.10 0.00 9 8 -0.03 -0.11 0.00 0.02 0.07 0.00 -0.03 -0.13 -0.00 10 1 -0.03 0.14 -0.00 0.02 -0.07 0.00 -0.03 0.18 0.00 11 8 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.06 0.05 -0.00 12 1 0.54 0.29 -0.00 0.16 0.21 0.00 -0.55 -0.41 0.00 13 1 -0.13 -0.18 0.00 0.46 -0.24 -0.00 0.07 -0.08 -0.00 14 1 -0.16 0.62 -0.00 -0.11 -0.15 0.00 0.06 -0.58 0.00 15 17 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 25 26 27 A' A' A' Frequencies -- 1197.7082 1215.0847 1321.2347 Red. masses -- 1.1539 1.8027 1.4674 Frc consts -- 0.9753 1.5682 1.5093 IR Inten -- 39.7690 218.9140 2.6911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.10 -0.10 -0.00 2 6 -0.00 0.04 -0.00 0.00 0.02 -0.00 0.02 0.00 0.00 3 6 0.05 -0.04 0.00 0.06 0.04 0.00 0.04 -0.02 -0.00 4 6 -0.02 -0.02 -0.00 -0.04 -0.02 -0.00 0.02 -0.01 0.00 5 6 0.04 0.00 0.00 -0.16 0.00 0.00 0.02 0.13 -0.00 6 6 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 7 1 -0.25 0.11 0.00 0.26 -0.13 0.00 0.63 -0.26 -0.00 8 6 -0.02 -0.02 -0.00 0.07 0.06 -0.00 0.00 0.00 0.00 9 8 -0.01 0.04 -0.00 0.03 -0.12 -0.00 -0.02 0.01 -0.00 10 1 -0.01 -0.21 0.00 0.04 0.80 0.00 -0.02 -0.21 -0.00 11 8 0.01 -0.01 -0.00 -0.02 0.04 -0.00 0.01 -0.02 -0.00 12 1 -0.37 -0.30 0.00 -0.10 -0.06 0.00 -0.26 -0.23 -0.00 13 1 0.57 -0.26 -0.00 0.34 -0.07 -0.00 -0.40 0.17 0.00 14 1 -0.06 0.50 0.00 -0.02 0.27 0.00 -0.02 0.38 -0.00 15 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1359.5747 1394.7365 1463.1914 Red. masses -- 4.4989 2.6854 3.0377 Frc consts -- 4.8996 3.0778 3.8318 IR Inten -- 3.4625 141.4238 15.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.12 0.00 -0.04 0.02 -0.00 0.22 0.05 0.00 2 6 -0.03 0.26 -0.00 -0.01 0.01 0.00 -0.09 0.11 -0.00 3 6 0.18 -0.07 0.00 0.01 -0.05 -0.00 -0.03 -0.10 0.00 4 6 -0.22 -0.14 -0.00 0.04 0.03 0.00 0.11 -0.02 -0.00 5 6 -0.03 0.16 0.00 0.11 0.05 -0.00 -0.11 0.23 0.00 6 6 0.26 -0.08 -0.00 0.04 -0.03 0.00 -0.07 -0.13 -0.00 7 1 -0.44 0.21 0.00 -0.17 0.06 -0.00 -0.03 -0.18 0.00 8 6 0.00 0.01 0.00 -0.23 -0.23 -0.00 -0.01 0.01 -0.00 9 8 -0.01 0.00 -0.00 0.10 0.02 0.00 -0.01 0.00 -0.00 10 1 -0.01 -0.08 0.00 0.09 0.83 -0.00 -0.01 -0.07 0.00 11 8 0.02 -0.01 -0.00 -0.01 0.08 0.00 0.03 -0.03 -0.00 12 1 0.38 0.33 0.00 -0.17 -0.14 -0.00 -0.39 -0.42 0.00 13 1 0.08 -0.03 -0.00 -0.26 0.06 0.00 -0.01 -0.13 -0.00 14 1 0.05 -0.42 0.00 -0.02 0.05 -0.00 -0.01 -0.66 0.00 15 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 31 32 33 A' A' A' Frequencies -- 1524.3146 1629.8280 1652.3070 Red. masses -- 2.4148 6.0755 5.9851 Frc consts -- 3.3058 9.5085 9.6272 IR Inten -- 21.9537 44.3815 4.5170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.00 0.01 -0.19 -0.00 -0.25 -0.10 -0.00 2 6 -0.09 -0.10 0.00 -0.07 0.36 0.00 0.13 0.06 0.00 3 6 0.19 -0.07 -0.00 0.14 -0.22 -0.00 -0.29 0.01 0.00 4 6 -0.01 0.10 0.00 0.06 0.22 0.00 0.32 0.16 0.00 5 6 -0.13 -0.07 -0.00 0.04 -0.33 -0.00 -0.23 -0.06 0.00 6 6 0.10 -0.06 0.00 -0.15 0.18 0.00 0.30 -0.04 0.00 7 1 -0.43 0.17 -0.00 0.30 -0.00 -0.00 -0.34 0.23 -0.00 8 6 0.05 0.05 -0.00 0.05 -0.01 0.00 0.04 0.02 -0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.06 -0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.00 11 8 0.00 -0.01 0.00 -0.04 0.03 -0.00 0.00 -0.01 0.00 12 1 -0.32 -0.11 -0.00 -0.30 -0.05 -0.00 -0.33 -0.36 -0.00 13 1 -0.59 0.27 0.00 -0.31 -0.05 0.00 0.24 -0.23 0.00 14 1 -0.16 0.31 -0.00 0.02 -0.51 -0.00 0.16 -0.06 -0.00 15 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1823.7772 3203.1591 3225.7946 Red. masses -- 9.9545 1.0884 1.0932 Frc consts -- 19.5080 6.5796 6.7022 IR Inten -- 295.4954 6.9984 2.6438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.02 0.00 0.03 0.01 -0.00 -0.08 -0.01 0.00 3 6 0.00 -0.02 -0.00 -0.03 -0.07 0.00 -0.01 -0.02 0.00 4 6 0.00 0.04 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 5 6 0.07 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.02 0.03 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.50 0.52 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 8 0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.03 0.50 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 8 0.29 -0.34 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.06 0.00 -0.00 0.13 -0.17 0.00 0.15 -0.19 -0.00 13 1 -0.04 0.00 0.00 0.36 0.84 -0.00 0.10 0.25 0.00 14 1 0.00 -0.02 -0.00 -0.32 -0.04 0.00 0.92 0.10 -0.00 15 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 38 39 A' A' A' Frequencies -- 3234.9044 3248.6895 3696.8590 Red. masses -- 1.0937 1.0918 1.0642 Frc consts -- 6.7433 6.7888 8.5694 IR Inten -- 2.5713 0.6794 79.5798 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 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.05 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.03 -0.08 0.00 0.00 -0.00 -0.00 7 1 0.01 0.02 -0.00 0.39 0.92 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 1.00 -0.01 0.00 11 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.58 0.74 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 13 1 0.11 0.25 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 14 1 0.17 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 15 17 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 17 and mass 34.96885 Molecular mass: 155.99781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 813.861838 2569.302308 3383.164146 X 0.941685 0.336495 0.000000 Y -0.336495 0.941685 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10642 0.03371 0.02560 Rotational constants (GHZ): 2.21750 0.70242 0.53345 Zero-point vibrational energy 278849.4 (Joules/Mol) 66.64660 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.03 214.18 228.33 292.72 443.43 (Kelvin) 541.65 589.26 619.06 711.90 743.89 890.93 924.27 994.97 1003.51 1098.59 1185.70 1210.25 1323.44 1359.33 1434.28 1463.18 1587.96 1597.67 1653.09 1723.24 1748.24 1900.96 1956.12 2006.71 2105.21 2193.15 2344.96 2377.30 2624.01 4608.63 4641.20 4654.31 4674.14 5318.96 Zero-point correction= 0.106208 (Hartree/Particle) Thermal correction to Energy= 0.114506 Thermal correction to Enthalpy= 0.115450 Thermal correction to Gibbs Free Energy= 0.071980 Sum of electronic and zero-point Energies= -880.310715 Sum of electronic and thermal Energies= -880.302418 Sum of electronic and thermal Enthalpies= -880.301474 Sum of electronic and thermal Free Energies= -880.344943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.853 31.077 91.490 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.043 Rotational 0.889 2.981 30.338 Vibrational 70.076 25.115 20.109 Vibration 1 0.597 1.973 4.441 Vibration 2 0.618 1.904 2.687 Vibration 3 0.621 1.893 2.565 Vibration 4 0.639 1.835 2.102 Vibration 5 0.698 1.658 1.372 Vibration 6 0.747 1.520 1.053 Vibration 7 0.774 1.449 0.928 Vibration 8 0.791 1.404 0.858 Vibration 9 0.850 1.262 0.671 Vibration 10 0.872 1.212 0.617 Vibration 11 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.779072D-33 -33.108423 -76.234961 Total V=0 0.554465D+16 15.743874 36.251610 Vib (Bot) 0.106845D-46 -46.971244 -108.155287 Vib (Bot) 1 0.341374D+01 0.533230 1.227808 Vib (Bot) 2 0.136254D+01 0.134350 0.309352 Vib (Bot) 3 0.127441D+01 0.105309 0.242483 Vib (Bot) 4 0.978772D+00 -0.009319 -0.021457 Vib (Bot) 5 0.614178D+00 -0.211706 -0.487471 Vib (Bot) 6 0.481457D+00 -0.317442 -0.730938 Vib (Bot) 7 0.432123D+00 -0.364392 -0.839045 Vib (Bot) 8 0.404867D+00 -0.392687 -0.904195 Vib (Bot) 9 0.333695D+00 -0.476650 -1.097528 Vib (Bot) 10 0.313044D+00 -0.504394 -1.161410 Vib (Bot) 11 0.236361D+00 -0.626425 -1.442396 Vib (V=0) 0.760419D+02 1.881053 4.331284 Vib (V=0) 1 0.395016D+01 0.596615 1.373757 Vib (V=0) 2 0.195139D+01 0.290343 0.668540 Vib (V=0) 3 0.186898D+01 0.271606 0.625395 Vib (V=0) 4 0.159909D+01 0.203872 0.469433 Vib (V=0) 5 0.129197D+01 0.111252 0.256167 Vib (V=0) 6 0.119412D+01 0.077048 0.177409 Vib (V=0) 7 0.116086D+01 0.064778 0.149158 Vib (V=0) 8 0.114336D+01 0.058185 0.133975 Vib (V=0) 9 0.110113D+01 0.041837 0.096333 Vib (V=0) 10 0.108991D+01 0.037392 0.086097 Vib (V=0) 11 0.105305D+01 0.022450 0.051693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765829D+08 7.884132 18.153884 Rotational 0.952116D+06 5.978690 13.766443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193357 -0.000000000 0.000344193 2 6 -0.000145623 -0.000000000 -0.000304984 3 6 0.000386051 0.000000000 -0.000098973 4 6 -0.000226447 -0.000000000 0.000276220 5 6 -0.000085189 -0.000000000 0.000061160 6 6 0.000242585 0.000000000 -0.000191503 7 1 -0.000033511 -0.000000000 0.000091441 8 6 0.000454344 0.000000000 -0.000057677 9 8 -0.000037433 0.000000000 -0.000207954 10 1 -0.000117236 -0.000000000 0.000157940 11 8 -0.000238999 -0.000000000 0.000022780 12 1 0.000066465 0.000000000 -0.000027498 13 1 -0.000010984 -0.000000000 -0.000020355 14 1 -0.000013043 -0.000000000 -0.000017153 15 17 -0.000047623 -0.000000000 -0.000027637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454344 RMS 0.000151469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246997 RMS 0.000078279 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 --- 0.00466 0.01673 0.01748 0.01796 0.02085 Eigenvalues --- 0.02149 0.02427 0.02539 0.02640 0.02778 Eigenvalues --- 0.03032 0.06642 0.11058 0.11681 0.11868 Eigenvalues --- 0.12593 0.15373 0.16194 0.18434 0.19083 Eigenvalues --- 0.19740 0.20871 0.24310 0.25887 0.26487 Eigenvalues --- 0.30026 0.35811 0.36282 0.36740 0.37115 Eigenvalues --- 0.37830 0.41231 0.42616 0.43837 0.46960 Eigenvalues --- 0.47348 0.49876 0.51441 0.87359 Angle between quadratic step and forces= 26.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024730 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.38D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 -0.00025 0.00000 -0.00080 -0.00080 2.63703 R2 2.62936 0.00020 0.00000 0.00072 0.00072 2.63008 R3 3.32230 0.00005 0.00000 0.00020 0.00020 3.32250 R4 2.63823 0.00022 0.00000 0.00070 0.00070 2.63893 R5 2.05011 0.00000 0.00000 0.00001 0.00001 2.05012 R6 2.63163 -0.00024 0.00000 -0.00080 -0.00080 2.63083 R7 2.05235 -0.00002 0.00000 -0.00004 -0.00004 2.05231 R8 2.64598 0.00006 0.00000 0.00038 0.00038 2.64635 R9 2.04927 0.00005 0.00000 0.00013 0.00013 2.04939 R10 2.64802 -0.00000 0.00000 -0.00027 -0.00027 2.64774 R11 2.81312 0.00009 0.00000 0.00043 0.00043 2.81355 R12 2.04668 -0.00009 0.00000 -0.00025 -0.00025 2.04643 R13 2.56355 0.00007 0.00000 0.00022 0.00022 2.56377 R14 2.29469 -0.00021 0.00000 -0.00030 -0.00030 2.29439 R15 1.84293 -0.00017 0.00000 -0.00028 -0.00028 1.84265 A1 2.11884 -0.00006 0.00000 -0.00018 -0.00018 2.11865 A2 2.08246 0.00003 0.00000 0.00027 0.00027 2.08273 A3 2.08189 0.00003 0.00000 -0.00009 -0.00009 2.08180 A4 2.07943 0.00002 0.00000 0.00007 0.00007 2.07950 A5 2.09303 -0.00003 0.00000 0.00002 0.00002 2.09305 A6 2.11073 0.00001 0.00000 -0.00009 -0.00009 2.11064 A7 2.10139 0.00006 0.00000 0.00021 0.00021 2.10160 A8 2.08573 -0.00004 0.00000 -0.00039 -0.00039 2.08534 A9 2.09607 -0.00002 0.00000 0.00018 0.00018 2.09625 A10 2.09149 -0.00004 0.00000 -0.00021 -0.00021 2.09128 A11 2.11867 0.00008 0.00000 0.00068 0.00068 2.11935 A12 2.07302 -0.00004 0.00000 -0.00046 -0.00046 2.07256 A13 2.10038 0.00002 0.00000 0.00013 0.00013 2.10052 A14 2.05906 0.00001 0.00000 0.00002 0.00002 2.05908 A15 2.12374 -0.00003 0.00000 -0.00016 -0.00016 2.12358 A16 2.07484 -0.00000 0.00000 -0.00001 -0.00001 2.07483 A17 2.10488 -0.00004 0.00000 -0.00040 -0.00040 2.10449 A18 2.10346 0.00004 0.00000 0.00041 0.00041 2.10387 A19 1.97238 -0.00004 0.00000 -0.00006 -0.00006 1.97232 A20 2.17738 -0.00012 0.00000 -0.00043 -0.00043 2.17695 A21 2.13342 0.00016 0.00000 0.00049 0.00049 2.13391 A22 1.84764 -0.00018 0.00000 -0.00092 -0.00092 1.84672 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-6.870174D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3914 -DE/DX = 0.0002 ! ! R3 R(1,15) 1.7581 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0002 ! ! R5 R(2,14) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3926 -DE/DX = -0.0002 ! ! R7 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0001 ! ! R9 R(4,12) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4886 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0831 -DE/DX = -0.0001 ! ! R13 R(8,9) 1.3566 -DE/DX = 0.0001 ! ! R14 R(8,11) 1.2143 -DE/DX = -0.0002 ! ! R15 R(9,10) 0.9752 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 121.4004 -DE/DX = -0.0001 ! ! A2 A(2,1,15) 119.3161 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.2835 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1424 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9219 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.9357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.401 -DE/DX = 0.0001 ! ! A8 A(2,3,13) 119.5033 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.0957 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8334 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.3911 -DE/DX = 0.0001 ! ! A12 A(5,4,12) 118.7754 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3431 -DE/DX = 0.0 ! ! A14 A(4,5,8) 117.9754 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.6814 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8797 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6008 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.5195 -DE/DX = 0.0 ! ! A19 A(5,8,9) 113.0092 -DE/DX = 0.0 ! ! A20 A(5,8,11) 124.7547 -DE/DX = -0.0001 ! ! A21 A(9,8,11) 122.2361 -DE/DX = 0.0002 ! ! A22 A(8,9,10) 105.8617 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,11) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,11) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(11,8,9,10) 0.0 -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 0.150843D+00 0.383405D+00 0.127890D+01 x -0.451837D-01 -0.114846D+00 -0.383083D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.143917D+00 0.365800D+00 0.122018D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.846709D+02 0.125469D+02 0.139603D+02 aniso 0.817299D+02 0.121111D+02 0.134754D+02 xx 0.123886D+03 0.183580D+02 0.204260D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.323032D+02 0.478685D+01 0.532609D+01 zx -0.159221D-01 -0.235942D-02 -0.262521D-02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.978236D+02 0.144960D+02 0.161289D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05113698 -0.00000000 0.03619607 6 0.79648593 -0.00000000 2.53413370 6 3.39138366 0.00000000 3.01033013 6 5.11093501 0.00000000 1.01819336 6 4.23348990 0.00000000 -1.47806181 6 1.63391721 -0.00000000 -1.98225263 1 0.94926914 -0.00000000 -3.91101881 6 6.13970704 0.00000000 -3.54686750 8 5.08342393 0.00000000 -5.88268333 1 6.49115550 0.00000000 -7.07208729 8 8.41260221 0.00000000 -3.23135409 1 7.13263486 0.00000000 1.35319670 1 4.06310102 0.00000000 4.94964133 1 -0.55752079 -0.00000000 4.07349502 17 -3.31703085 -0.00000000 -0.57337907 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150843D+00 0.383405D+00 0.127890D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.150843D+00 0.383405D+00 0.127890D+01 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 0.846709D+02 0.125469D+02 0.139603D+02 aniso 0.817299D+02 0.121111D+02 0.134754D+02 xx 0.121538D+03 0.180101D+02 0.200390D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.323032D+02 0.478685D+01 0.532609D+01 zx -0.746137D+01 -0.110566D+01 -0.123021D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100171D+03 0.148438D+02 0.165160D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C7H5Cl1O2\BESSELMAN\11-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H5O2Cl syn metachloro benzoic acid conformer 1\\0,1\C,-0.031 5554485,0.,0.0101688958\C,0.0004424316,0.,1.4056826159\C,1.2350700747, 0.,2.0574227017\C,2.419010212,0.,1.3242012689\C,2.3716890342,0.,-0.075 1901439\C,1.1391385083,0.,-0.7418050474\H,1.0992035915,0.,-1.824122753 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SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 8 minutes 55.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 55.7 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 15:13:41 2020.