Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385129/Gau-116203.inp" -scrdir="/scratch/webmo-1704971/385129/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 116204. 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). 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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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=3 73 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=373000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------------------------------------- C2H2O2Cl(-1) chloroacetate (water, 100) --------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.56053 B2 1.25561 B3 1.23742 B4 1.85695 B5 1.08668 B6 1.08668 A1 108.53185 A2 120.28177 A3 117.62023 A4 109.78737 A5 109.78737 D1 180. D2 180. D3 -60.24199 D4 60.24199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 estimate D2E/DX2 ! ! R2 R(1,5) 1.8569 estimate D2E/DX2 ! ! R3 R(1,6) 1.0867 estimate D2E/DX2 ! ! R4 R(1,7) 1.0867 estimate D2E/DX2 ! ! R5 R(2,3) 1.2556 estimate D2E/DX2 ! ! R6 R(2,4) 1.2374 estimate D2E/DX2 ! ! A1 A(2,1,5) 117.6202 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.7874 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.7874 estimate D2E/DX2 ! ! A4 A(5,1,6) 104.884 estimate D2E/DX2 ! ! A5 A(5,1,7) 104.884 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.5456 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5319 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.2818 estimate D2E/DX2 ! ! A9 A(3,2,4) 131.1864 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.242 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 119.758 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 60.242 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -119.758 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= 31 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 1.560529 3 8 0 1.190507 0.000000 1.959603 4 8 0 -1.068583 0.000000 2.184503 5 17 0 -1.645328 0.000000 -0.860897 6 1 0 0.507515 0.887679 -0.367875 7 1 0 0.507515 -0.887679 -0.367875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560529 0.000000 3 O 2.292891 1.255614 0.000000 4 O 2.431856 1.237422 2.270257 0.000000 5 Cl 1.856946 2.927526 3.999647 3.099531 0.000000 6 H 1.086682 2.182725 2.582945 3.128369 2.380290 7 H 1.086682 2.182725 2.582945 3.128369 2.380290 6 7 6 H 0.000000 7 H 1.775358 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.799451 -0.000000 2 6 0 1.079006 -0.327934 0.000000 3 8 0 2.215007 0.206919 0.000000 4 8 0 0.738459 -1.517573 0.000000 5 17 0 -1.783902 0.283756 -0.000000 6 1 0 0.112286 1.416132 0.887679 7 1 0 0.112286 1.416132 -0.887679 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4065514 2.2938656 1.9020333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 200.7161747601 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.799451 -0.000000 2 C 2 1.9255 1.100 1.079006 -0.327934 0.000000 3 O 3 1.7500 1.100 2.215007 0.206919 -0.000000 4 O 4 1.7500 1.100 0.738459 -1.517573 0.000000 5 Cl 5 1.9735 1.100 -1.783902 0.283756 -0.000000 6 H 6 1.4430 1.100 0.112286 1.416132 0.887679 7 H 7 1.4430 1.100 0.112286 1.416132 -0.887679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.19D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2440812. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 678 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 669 39. Error on total polarization charges = 0.02039 SCF Done: E(RB3LYP) = -688.338669156 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0029 ********************************************************************** 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53308 -19.06997 -19.06817 -10.26133 -10.21733 Alpha occ. eigenvalues -- -9.44692 -7.21081 -7.20212 -7.20212 -1.03359 Alpha occ. eigenvalues -- -0.95064 -0.83220 -0.68294 -0.50701 -0.45959 Alpha occ. eigenvalues -- -0.44035 -0.42556 -0.39003 -0.37716 -0.30677 Alpha occ. eigenvalues -- -0.29833 -0.26117 -0.24688 -0.24367 Alpha virt. eigenvalues -- 0.00255 0.01117 0.04140 0.04393 0.05742 Alpha virt. eigenvalues -- 0.06042 0.08042 0.08189 0.08571 0.08876 Alpha virt. eigenvalues -- 0.09780 0.11673 0.12745 0.16742 0.19113 Alpha virt. eigenvalues -- 0.21657 0.22170 0.22367 0.23249 0.25680 Alpha virt. eigenvalues -- 0.27299 0.28230 0.28343 0.31916 0.32547 Alpha virt. eigenvalues -- 0.38847 0.40357 0.41066 0.44719 0.45742 Alpha virt. eigenvalues -- 0.47350 0.48301 0.49163 0.51890 0.54447 Alpha virt. eigenvalues -- 0.55646 0.58596 0.61975 0.64343 0.64999 Alpha virt. eigenvalues -- 0.69028 0.72314 0.75314 0.78050 0.79626 Alpha virt. eigenvalues -- 0.87310 0.89852 0.97717 1.03257 1.04588 Alpha virt. eigenvalues -- 1.05254 1.06702 1.10617 1.14537 1.17198 Alpha virt. eigenvalues -- 1.18796 1.20237 1.20995 1.25741 1.28788 Alpha virt. eigenvalues -- 1.46901 1.54398 1.54827 1.60043 1.61680 Alpha virt. eigenvalues -- 1.65995 1.69229 1.71727 1.81131 1.92791 Alpha virt. eigenvalues -- 1.97145 2.08014 2.10748 2.11752 2.21266 Alpha virt. eigenvalues -- 2.27525 2.31781 2.35527 2.37513 2.39163 Alpha virt. eigenvalues -- 2.41962 2.42942 2.48755 2.51906 2.57027 Alpha virt. eigenvalues -- 2.57890 2.66197 2.71724 2.75307 2.82932 Alpha virt. eigenvalues -- 2.90025 3.03057 3.18220 3.31206 3.36081 Alpha virt. eigenvalues -- 3.38961 3.39053 3.47102 3.47267 3.52478 Alpha virt. eigenvalues -- 3.55644 3.67322 3.81660 3.86426 4.19509 Alpha virt. eigenvalues -- 4.23614 5.06577 5.08180 5.19417 5.23487 Alpha virt. eigenvalues -- 5.77245 6.11378 6.78917 6.84462 6.86833 Alpha virt. eigenvalues -- 6.89894 7.04692 7.14159 7.15058 7.24643 Alpha virt. eigenvalues -- 7.25792 7.34980 9.76064 23.87943 24.11706 Alpha virt. eigenvalues -- 25.88872 25.96703 26.91578 49.98648 50.03888 Alpha virt. eigenvalues -- 215.75504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337926 0.120658 -0.111410 -0.071466 0.072923 0.406568 2 C 0.120658 4.764279 0.365607 0.371222 0.080878 -0.032969 3 O -0.111410 0.365607 8.491173 -0.073302 0.018079 -0.001483 4 O -0.071466 0.371222 -0.073302 8.464724 -0.032916 0.000491 5 Cl 0.072923 0.080878 0.018079 -0.032916 17.128285 -0.046423 6 H 0.406568 -0.032969 -0.001483 0.000491 -0.046423 0.546070 7 H 0.406568 -0.032969 -0.001483 0.000491 -0.046423 -0.031903 7 1 C 0.406568 2 C -0.032969 3 O -0.001483 4 O 0.000491 5 Cl -0.046423 6 H -0.031903 7 H 0.546070 Mulliken charges: 1 1 C -0.161768 2 C 0.363294 3 O -0.687180 4 O -0.659244 5 Cl -0.174403 6 H 0.159650 7 H 0.159650 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157532 2 C 0.363294 3 O -0.687180 4 O -0.659244 5 Cl -0.174403 Electronic spatial extent (au): = 587.5231 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7686 Y= 4.3014 Z= 0.0000 Tot= 6.4220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4373 YY= -45.5730 ZZ= -37.1566 XY= 2.6213 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0484 YY= 1.8160 ZZ= 10.2324 XY= 2.6213 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2774 YYY= 14.7419 ZZZ= -0.0000 XYY= -6.7530 XXY= -3.5431 XXZ= 0.0000 XZZ= 0.5770 YZZ= 1.5796 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.6379 YYYY= -204.1381 ZZZZ= -47.7695 XXXY= 41.3781 XXXZ= -0.0000 YYYX= 50.0890 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -134.2155 XXZZ= -102.7454 YYZZ= -36.8656 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 13.0301 N-N= 2.007161747601D+02 E-N=-2.041965760772D+03 KE= 6.863734576550D+02 Symmetry A' KE= 6.305475793830D+02 Symmetry A" KE= 5.582587827198D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002813111 0.000000000 0.000062430 2 6 0.004027973 -0.000000000 -0.020729963 3 8 -0.001451624 0.000000000 0.008390898 4 8 -0.002668501 -0.000000000 0.008123003 5 17 0.003422062 0.000000000 0.004020466 6 1 -0.000258399 -0.000338846 0.000066583 7 1 -0.000258399 0.000338846 0.000066583 ------------------------------------------------------------------- Cartesian Forces: Max 0.020729963 RMS 0.005467386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011076124 RMS 0.003951114 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06239 0.07302 0.16000 Eigenvalues --- 0.16000 0.22099 0.22379 0.25000 0.25000 Eigenvalues --- 0.26775 0.35199 0.35199 0.81197 0.88063 RFO step: Lambda=-1.21810244D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02206773 RMS(Int)= 0.00042922 Iteration 2 RMS(Cart)= 0.00039448 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001971 ClnCor: largest displacement from symmetrization is 4.09D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94897 -0.00421 0.00000 -0.01567 -0.01567 2.93331 R2 3.50912 -0.00490 0.00000 -0.02205 -0.02205 3.48707 R3 2.05353 -0.00042 0.00000 -0.00118 -0.00118 2.05235 R4 2.05353 -0.00042 0.00000 -0.00118 -0.00118 2.05235 R5 2.37277 0.00129 0.00000 0.00158 0.00158 2.37435 R6 2.33839 0.00641 0.00000 0.00726 0.00726 2.34565 A1 2.05286 -0.00518 0.00000 -0.02436 -0.02437 2.02849 A2 1.91615 0.00110 0.00000 0.00599 0.00595 1.92210 A3 1.91615 0.00110 0.00000 0.00599 0.00595 1.92210 A4 1.83057 0.00160 0.00000 0.00447 0.00446 1.83503 A5 1.83057 0.00160 0.00000 0.00447 0.00446 1.83503 A6 1.91193 -0.00004 0.00000 0.00454 0.00448 1.91641 A7 1.89424 0.00892 0.00000 0.03551 0.03551 1.92974 A8 2.09931 0.00216 0.00000 0.00858 0.00858 2.10790 A9 2.28963 -0.01108 0.00000 -0.04409 -0.04409 2.24554 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05142 -0.00067 0.00000 -0.00657 -0.00659 -1.05801 D4 2.09017 -0.00067 0.00000 -0.00657 -0.00659 2.08358 D5 1.05142 0.00067 0.00000 0.00657 0.00659 1.05801 D6 -2.09017 0.00067 0.00000 0.00657 0.00659 -2.08358 Item Value Threshold Converged? Maximum Force 0.011076 0.000450 NO RMS Force 0.003951 0.000300 NO Maximum Displacement 0.059272 0.001800 NO RMS Displacement 0.022085 0.001200 NO Predicted change in Energy=-6.121247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007197 0.000000 -0.008642 2 6 0 0.002040 0.000000 1.543588 3 8 0 1.176940 0.000000 1.988870 4 8 0 -1.066554 -0.000000 2.175132 5 17 0 -1.645436 -0.000000 -0.829531 6 1 0 0.508720 0.888568 -0.380714 7 1 0 0.508720 -0.888568 -0.380714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552238 0.000000 3 O 2.314812 1.256450 0.000000 4 O 2.433477 1.241266 2.251213 0.000000 5 Cl 1.845278 2.888922 3.988632 3.059919 0.000000 6 H 1.086055 2.179269 2.617441 3.131036 2.373052 7 H 1.086055 2.179269 2.617441 3.131036 2.373052 6 7 6 H 0.000000 7 H 1.777135 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.819130 -0.000000 2 6 0 1.058825 -0.315918 -0.000000 3 8 0 2.220103 0.163771 -0.000000 4 8 0 0.712186 -1.507799 0.000000 5 17 0 -1.766649 0.286212 0.000000 6 1 0 0.110888 1.433676 0.888568 7 1 0 0.110888 1.433676 -0.888568 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5330432 2.3213609 1.9252131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 201.4843507050 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.819130 -0.000000 2 C 2 1.9255 1.100 1.058825 -0.315918 -0.000000 3 O 3 1.7500 1.100 2.220103 0.163771 -0.000000 4 O 4 1.7500 1.100 0.712186 -1.507799 0.000000 5 Cl 5 1.9735 1.100 -1.766649 0.286212 0.000000 6 H 6 1.4430 1.100 0.110888 1.433676 0.888568 7 H 7 1.4430 1.100 0.110888 1.433676 -0.888568 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.13D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000000 -0.000000 0.004322 Ang= 0.50 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2408448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 636 123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 648 265. Error on total polarization charges = 0.02030 SCF Done: E(RB3LYP) = -688.339402257 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003284601 0.000000000 0.001246784 2 6 0.003219623 0.000000000 -0.006589704 3 8 0.001436150 0.000000000 0.001292545 4 8 -0.004260589 0.000000000 0.002015415 5 17 0.001810025 -0.000000000 0.001720093 6 1 0.000539696 -0.000173003 0.000157434 7 1 0.000539696 0.000173003 0.000157434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006589704 RMS 0.002171327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004692067 RMS 0.001538350 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.33D-04 DEPred=-6.12D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 5.0454D-01 2.1141D-01 Trust test= 1.20D+00 RLast= 7.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06414 0.07367 0.15778 Eigenvalues --- 0.16000 0.16612 0.22274 0.24025 0.25571 Eigenvalues --- 0.30300 0.35199 0.35231 0.81142 0.85685 RFO step: Lambda=-1.30735251D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.22803. Iteration 1 RMS(Cart)= 0.01114724 RMS(Int)= 0.00005261 Iteration 2 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 ClnCor: largest displacement from symmetrization is 4.49D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93331 -0.00328 -0.00357 -0.01303 -0.01660 2.91670 R2 3.48707 -0.00239 -0.00503 -0.01036 -0.01539 3.47168 R3 2.05235 0.00005 -0.00027 0.00034 0.00007 2.05241 R4 2.05235 0.00005 -0.00027 0.00034 0.00007 2.05241 R5 2.37435 0.00180 0.00036 0.00253 0.00289 2.37724 R6 2.34565 0.00469 0.00166 0.00565 0.00731 2.35296 A1 2.02849 -0.00161 -0.00556 -0.00476 -0.01032 2.01817 A2 1.92210 0.00004 0.00136 -0.00162 -0.00028 1.92182 A3 1.92210 0.00004 0.00136 -0.00162 -0.00028 1.92182 A4 1.83503 0.00091 0.00102 0.00636 0.00737 1.84240 A5 1.83503 0.00091 0.00102 0.00636 0.00737 1.84240 A6 1.91641 -0.00021 0.00102 -0.00437 -0.00337 1.91304 A7 1.92974 0.00144 0.00810 0.00247 0.01056 1.94031 A8 2.10790 -0.00122 0.00196 -0.00713 -0.00517 2.10273 A9 2.24554 -0.00022 -0.01005 0.00466 -0.00539 2.24015 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.05801 0.00010 -0.00150 0.00379 0.00228 -1.05573 D4 2.08358 0.00010 -0.00150 0.00379 0.00228 2.08586 D5 1.05801 -0.00010 0.00150 -0.00379 -0.00228 1.05573 D6 -2.08358 -0.00010 0.00150 -0.00379 -0.00228 -2.08586 Item Value Threshold Converged? Maximum Force 0.004692 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.038314 0.001800 NO RMS Displacement 0.011143 0.001200 NO Predicted change in Energy=-9.418843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008067 0.000000 -0.009254 2 6 0 0.003169 0.000000 1.534191 3 8 0 1.174794 0.000000 1.992240 4 8 0 -1.071920 -0.000000 2.162314 5 17 0 -1.645736 -0.000000 -0.809256 6 1 0 0.511625 0.887544 -0.381123 7 1 0 0.511625 -0.887544 -0.381123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543453 0.000000 3 O 2.316728 1.257980 0.000000 4 O 2.425300 1.245133 2.253142 0.000000 5 Cl 1.837136 2.865420 3.975396 3.026466 0.000000 6 H 1.086090 2.171333 2.619233 3.124807 2.371759 7 H 1.086090 2.171333 2.619233 3.124807 2.371759 6 7 6 H 0.000000 7 H 1.775088 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.824095 -0.000000 2 6 0 1.050146 -0.307029 0.000000 3 8 0 2.218955 0.158159 -0.000000 4 8 0 0.693415 -1.499966 0.000000 5 17 0 -1.754586 0.279580 -0.000000 6 1 0 0.114066 1.439599 0.887544 7 1 0 0.114066 1.439599 -0.887544 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5663468 2.3487121 1.9450645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.1003484179 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.824095 -0.000000 2 C 2 1.9255 1.100 1.050146 -0.307029 0.000000 3 O 3 1.7500 1.100 2.218955 0.158159 0.000000 4 O 4 1.7500 1.100 0.693415 -1.499966 0.000000 5 Cl 5 1.9735 1.100 -1.754586 0.279580 0.000000 6 H 6 1.4430 1.100 0.114066 1.439599 0.887544 7 H 7 1.4430 1.100 0.114066 1.439599 -0.887544 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.09D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000409 Ang= 0.05 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2386992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 532 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 648 31. Error on total polarization charges = 0.02029 SCF Done: E(RB3LYP) = -688.339495803 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001833079 -0.000000000 -0.000115382 2 6 0.001156203 -0.000000000 -0.000275263 3 8 0.000081370 -0.000000000 0.000039977 4 8 -0.000822189 -0.000000000 0.000625431 5 17 0.000659603 -0.000000000 -0.000054204 6 1 0.000379047 -0.000002844 -0.000110279 7 1 0.000379047 0.000002844 -0.000110279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833079 RMS 0.000561085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025482 RMS 0.000386289 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.35D-05 DEPred=-9.42D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4337D-02 Trust test= 9.93D-01 RLast= 3.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06479 0.06952 0.16000 Eigenvalues --- 0.16003 0.16802 0.23599 0.25162 0.25910 Eigenvalues --- 0.30424 0.35199 0.35340 0.79981 0.83006 RFO step: Lambda=-1.34097781D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.00239010 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 6.14D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91670 0.00039 0.00004 0.00039 0.00042 2.91712 R2 3.47168 -0.00057 0.00003 -0.00362 -0.00358 3.46810 R3 2.05241 0.00021 -0.00000 0.00058 0.00058 2.05299 R4 2.05241 0.00021 -0.00000 0.00058 0.00058 2.05299 R5 2.37724 0.00009 -0.00001 0.00028 0.00027 2.37751 R6 2.35296 0.00103 -0.00002 0.00161 0.00160 2.35456 A1 2.01817 0.00096 0.00002 0.00421 0.00422 2.02240 A2 1.92182 -0.00017 0.00000 -0.00119 -0.00119 1.92063 A3 1.92182 -0.00017 0.00000 -0.00119 -0.00119 1.92063 A4 1.84240 -0.00019 -0.00002 0.00108 0.00107 1.84347 A5 1.84240 -0.00019 -0.00002 0.00108 0.00107 1.84347 A6 1.91304 -0.00028 0.00001 -0.00427 -0.00427 1.90878 A7 1.94031 -0.00009 -0.00002 0.00066 0.00064 1.94095 A8 2.10273 0.00019 0.00001 0.00060 0.00061 2.10334 A9 2.24015 -0.00010 0.00001 -0.00126 -0.00125 2.23890 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05573 0.00028 -0.00000 0.00343 0.00342 -1.05231 D4 2.08586 0.00028 -0.00000 0.00343 0.00342 2.08928 D5 1.05573 -0.00028 0.00000 -0.00343 -0.00342 1.05231 D6 -2.08586 -0.00028 0.00000 -0.00343 -0.00342 -2.08928 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.006308 0.001800 NO RMS Displacement 0.002388 0.001200 NO Predicted change in Energy=-6.701288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005449 0.000000 -0.009193 2 6 0 0.003122 0.000000 1.534481 3 8 0 1.175349 0.000000 1.991381 4 8 0 -1.071262 -0.000000 2.165481 5 17 0 -1.644597 -0.000000 -0.812594 6 1 0 0.511782 0.886457 -0.380783 7 1 0 0.511782 -0.886457 -0.380783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543675 0.000000 3 O 2.317534 1.258123 0.000000 4 O 2.426626 1.245979 2.253348 0.000000 5 Cl 1.835240 2.867706 3.976729 3.032761 0.000000 6 H 1.086397 2.170893 2.617878 3.126547 2.371126 7 H 1.086397 2.170893 2.617878 3.126547 2.371126 6 7 6 H 0.000000 7 H 1.772913 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.821518 -0.000000 2 6 0 1.050029 -0.310018 0.000000 3 8 0 2.219379 0.154195 0.000000 4 8 0 0.693504 -1.503900 0.000000 5 17 0 -1.755185 0.285392 -0.000000 6 1 0 0.117459 1.438490 0.886457 7 1 0 0.117459 1.438490 -0.886457 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5620374 2.3451597 1.9424239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.0329132072 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.821518 -0.000000 2 C 2 1.9255 1.100 1.050029 -0.310018 0.000000 3 O 3 1.7500 1.100 2.219379 0.154195 0.000000 4 O 4 1.7500 1.100 0.693504 -1.503900 0.000000 5 Cl 5 1.9735 1.100 -1.755185 0.285392 -0.000000 6 H 6 1.4430 1.100 0.117459 1.438490 0.886457 7 H 7 1.4430 1.100 0.117459 1.438490 -0.886457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.09D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 0.001115 Ang= 0.13 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2397708. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 620 95. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 570 356. Error on total polarization charges = 0.02028 SCF Done: E(RB3LYP) = -688.339503962 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000701128 0.000000000 -0.000159716 2 6 0.000518487 -0.000000000 0.000421146 3 8 -0.000204913 -0.000000000 -0.000256051 4 8 -0.000169495 0.000000000 -0.000099772 5 17 0.000283292 0.000000000 0.000089809 6 1 0.000136879 0.000025859 0.000002292 7 1 0.000136879 -0.000025859 0.000002292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701128 RMS 0.000242669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295195 RMS 0.000134131 Search for a local minimum. Step number 4 out of a maximum of 31 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= -8.16D-06 DEPred=-6.70D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0987D-02 Trust test= 1.22D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.05583 0.06441 0.15761 Eigenvalues --- 0.16000 0.16597 0.21798 0.24274 0.26002 Eigenvalues --- 0.33424 0.34995 0.35199 0.81146 0.84695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.24078509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43986 -0.43986 Iteration 1 RMS(Cart)= 0.00081864 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 1.64D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91712 0.00007 0.00019 -0.00006 0.00013 2.91725 R2 3.46810 -0.00030 -0.00158 -0.00076 -0.00234 3.46577 R3 2.05299 0.00008 0.00025 0.00010 0.00035 2.05334 R4 2.05299 0.00008 0.00025 0.00010 0.00035 2.05334 R5 2.37751 -0.00029 0.00012 -0.00052 -0.00040 2.37711 R6 2.35456 0.00010 0.00070 -0.00031 0.00039 2.35495 A1 2.02240 0.00018 0.00186 -0.00040 0.00146 2.02386 A2 1.92063 -0.00008 -0.00052 -0.00033 -0.00085 1.91978 A3 1.92063 -0.00008 -0.00052 -0.00033 -0.00085 1.91978 A4 1.84347 0.00001 0.00047 0.00046 0.00093 1.84440 A5 1.84347 0.00001 0.00047 0.00046 0.00093 1.84440 A6 1.90878 -0.00004 -0.00188 0.00021 -0.00168 1.90710 A7 1.94095 -0.00012 0.00028 -0.00041 -0.00013 1.94081 A8 2.10334 -0.00015 0.00027 -0.00090 -0.00063 2.10271 A9 2.23890 0.00026 -0.00055 0.00132 0.00077 2.23966 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05231 0.00008 0.00151 0.00008 0.00158 -1.05072 D4 2.08928 0.00008 0.00151 0.00008 0.00158 2.09087 D5 1.05231 -0.00008 -0.00151 -0.00008 -0.00158 1.05072 D6 -2.08928 -0.00008 -0.00151 -0.00008 -0.00158 -2.09087 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.120334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004300 0.000000 -0.009132 2 6 0 0.003152 0.000000 1.534612 3 8 0 1.175591 0.000000 1.990384 4 8 0 -1.071329 -0.000000 2.165857 5 17 0 -1.644079 -0.000000 -0.813134 6 1 0 0.511996 0.886081 -0.380300 7 1 0 0.511996 -0.886081 -0.380300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543744 0.000000 3 O 2.317323 1.257911 0.000000 4 O 2.426429 1.246187 2.253761 0.000000 5 Cl 1.834004 2.867975 3.976211 3.033551 0.000000 6 H 1.086582 2.170472 2.616417 3.126495 2.370896 7 H 1.086582 2.170472 2.616417 3.126495 2.370896 6 7 6 H 0.000000 7 H 1.772162 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.820446 0.000000 2 6 0 1.049993 -0.311217 0.000000 3 8 0 2.219119 0.152988 0.000000 4 8 0 0.692566 -1.505045 0.000000 5 17 0 -1.754821 0.287365 -0.000000 6 1 0 0.119261 1.437939 0.886081 7 1 0 0.119261 1.437939 -0.886081 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5612082 2.3453463 1.9425038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.0479811983 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.820446 -0.000000 2 C 2 1.9255 1.100 1.049993 -0.311217 -0.000000 3 O 3 1.7500 1.100 2.219119 0.152988 0.000000 4 O 4 1.7500 1.100 0.692566 -1.505045 0.000000 5 Cl 5 1.9735 1.100 -1.754821 0.287365 -0.000000 6 H 6 1.4430 1.100 0.119261 1.437939 0.886081 7 H 7 1.4430 1.100 0.119261 1.437939 -0.886081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.09D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000430 Ang= 0.05 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2386992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 636 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 581 229. Error on total polarization charges = 0.02028 SCF Done: E(RB3LYP) = -688.339505177 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000097220 -0.000000000 -0.000181367 2 6 0.000104179 -0.000000000 0.000253057 3 8 -0.000136528 -0.000000000 -0.000070276 4 8 0.000066106 -0.000000000 -0.000082821 5 17 0.000046049 -0.000000000 0.000044900 6 1 0.000008707 0.000003352 0.000018253 7 1 0.000008707 -0.000003352 0.000018253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253057 RMS 0.000086471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154795 RMS 0.000051506 Search for a local minimum. Step number 5 out of a maximum of 31 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 5 DE= -1.21D-06 DEPred=-1.12D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-03 DXNew= 5.0454D-01 1.5059D-02 Trust test= 1.08D+00 RLast= 5.02D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.05276 0.06428 0.15277 Eigenvalues --- 0.16000 0.16644 0.20512 0.24136 0.26715 Eigenvalues --- 0.33490 0.35116 0.35199 0.80163 0.86670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.65039351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26237 -0.31283 0.05047 Iteration 1 RMS(Cart)= 0.00011670 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.11D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91725 0.00010 0.00001 0.00047 0.00048 2.91774 R2 3.46577 -0.00006 -0.00043 -0.00008 -0.00051 3.46525 R3 2.05334 0.00000 0.00006 -0.00003 0.00003 2.05337 R4 2.05334 0.00000 0.00006 -0.00003 0.00003 2.05337 R5 2.37711 -0.00015 -0.00012 -0.00012 -0.00024 2.37687 R6 2.35495 -0.00010 0.00002 -0.00010 -0.00008 2.35487 A1 2.02386 -0.00002 0.00017 -0.00011 0.00006 2.02392 A2 1.91978 -0.00002 -0.00016 -0.00007 -0.00024 1.91954 A3 1.91978 -0.00002 -0.00016 -0.00007 -0.00024 1.91954 A4 1.84440 0.00003 0.00019 0.00008 0.00027 1.84467 A5 1.84440 0.00003 0.00019 0.00008 0.00027 1.84467 A6 1.90710 0.00002 -0.00022 0.00011 -0.00011 1.90699 A7 1.94081 0.00001 -0.00007 0.00014 0.00007 1.94089 A8 2.10271 -0.00006 -0.00020 -0.00008 -0.00028 2.10243 A9 2.23966 0.00004 0.00026 -0.00006 0.00021 2.23987 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.05072 0.00000 0.00024 -0.00002 0.00022 -1.05051 D4 2.09087 0.00000 0.00024 -0.00002 0.00022 2.09109 D5 1.05072 -0.00000 -0.00024 0.00002 -0.00022 1.05051 D6 -2.09087 -0.00000 -0.00024 0.00002 -0.00022 -2.09109 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-8.207238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.834 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2579 -DE/DX = -0.0002 ! ! R6 R(2,4) 1.2462 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 115.9584 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9951 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9951 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.6763 -DE/DX = 0.0 ! ! A5 A(5,1,7) 105.6763 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2004 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.4763 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 128.3232 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -60.2021 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 119.7979 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 60.2021 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -119.7979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004300 0.000000 -0.009132 2 6 0 0.003152 0.000000 1.534612 3 8 0 1.175591 0.000000 1.990384 4 8 0 -1.071329 -0.000000 2.165857 5 17 0 -1.644079 -0.000000 -0.813134 6 1 0 0.511996 0.886081 -0.380300 7 1 0 0.511996 -0.886081 -0.380300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543744 0.000000 3 O 2.317323 1.257911 0.000000 4 O 2.426429 1.246187 2.253761 0.000000 5 Cl 1.834004 2.867975 3.976211 3.033551 0.000000 6 H 1.086582 2.170472 2.616417 3.126495 2.370896 7 H 1.086582 2.170472 2.616417 3.126495 2.370896 6 7 6 H 0.000000 7 H 1.772162 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.820446 -0.000000 2 6 0 1.049993 -0.311217 0.000000 3 8 0 2.219119 0.152988 0.000000 4 8 0 0.692566 -1.505045 0.000000 5 17 0 -1.754821 0.287365 -0.000000 6 1 0 0.119261 1.437939 0.886081 7 1 0 0.119261 1.437939 -0.886081 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5612082 2.3453463 1.9425038 ********************************************************************** 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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53472 -19.06628 -19.06566 -10.25927 -10.21843 Alpha occ. eigenvalues -- -9.44883 -7.21283 -7.20395 -7.20390 -1.02999 Alpha occ. eigenvalues -- -0.94311 -0.83848 -0.68609 -0.50884 -0.46177 Alpha occ. eigenvalues -- -0.43944 -0.42666 -0.39021 -0.37452 -0.30722 Alpha occ. eigenvalues -- -0.29911 -0.25751 -0.24795 -0.23947 Alpha virt. eigenvalues -- 0.00450 0.01143 0.04124 0.04188 0.05867 Alpha virt. eigenvalues -- 0.06020 0.08040 0.08326 0.08559 0.08841 Alpha virt. eigenvalues -- 0.09746 0.11658 0.12705 0.16873 0.19221 Alpha virt. eigenvalues -- 0.21733 0.22141 0.22346 0.23690 0.25635 Alpha virt. eigenvalues -- 0.27336 0.28282 0.28563 0.32137 0.32544 Alpha virt. eigenvalues -- 0.38774 0.40168 0.41159 0.44483 0.45605 Alpha virt. eigenvalues -- 0.47221 0.48454 0.49521 0.51964 0.54901 Alpha virt. eigenvalues -- 0.55162 0.58509 0.61584 0.64381 0.65503 Alpha virt. eigenvalues -- 0.68880 0.72785 0.75660 0.78356 0.79643 Alpha virt. eigenvalues -- 0.87631 0.89655 0.98424 1.03128 1.05126 Alpha virt. eigenvalues -- 1.05846 1.07467 1.11308 1.15390 1.17258 Alpha virt. eigenvalues -- 1.18989 1.20024 1.21147 1.24977 1.29132 Alpha virt. eigenvalues -- 1.45582 1.55516 1.55600 1.59915 1.60438 Alpha virt. eigenvalues -- 1.68911 1.69147 1.70792 1.81355 1.92902 Alpha virt. eigenvalues -- 1.95501 2.07990 2.10848 2.11799 2.21289 Alpha virt. eigenvalues -- 2.27477 2.31488 2.35828 2.38285 2.39248 Alpha virt. eigenvalues -- 2.41960 2.42603 2.50534 2.52165 2.55642 Alpha virt. eigenvalues -- 2.57404 2.66339 2.72701 2.75586 2.83390 Alpha virt. eigenvalues -- 2.90107 3.05650 3.18370 3.31345 3.35241 Alpha virt. eigenvalues -- 3.38948 3.39587 3.47684 3.47713 3.51427 Alpha virt. eigenvalues -- 3.56395 3.66629 3.80916 3.87908 4.19514 Alpha virt. eigenvalues -- 4.26522 5.06419 5.08530 5.18455 5.24656 Alpha virt. eigenvalues -- 5.75844 6.10502 6.79460 6.84616 6.87715 Alpha virt. eigenvalues -- 6.89687 7.05228 7.13536 7.14578 7.25230 Alpha virt. eigenvalues -- 7.25953 7.35904 9.76300 23.88794 24.10666 Alpha virt. eigenvalues -- 25.89252 25.97580 26.94325 49.98648 50.04063 Alpha virt. eigenvalues -- 215.75712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308553 0.118334 -0.099590 -0.073788 0.079420 0.407005 2 C 0.118334 4.769695 0.361452 0.375853 0.081989 -0.033729 3 O -0.099590 0.361452 8.505130 -0.077367 0.015287 -0.001153 4 O -0.073788 0.375853 -0.077367 8.487868 -0.040255 0.000138 5 Cl 0.079420 0.081989 0.015287 -0.040255 17.115698 -0.046226 6 H 0.407005 -0.033729 -0.001153 0.000138 -0.046226 0.545527 7 H 0.407005 -0.033729 -0.001153 0.000138 -0.046226 -0.032403 7 1 C 0.407005 2 C -0.033729 3 O -0.001153 4 O 0.000138 5 Cl -0.046226 6 H -0.032403 7 H 0.545527 Mulliken charges: 1 1 C -0.146938 2 C 0.360136 3 O -0.702606 4 O -0.672587 5 Cl -0.159686 6 H 0.160840 7 H 0.160840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174743 2 C 0.360136 3 O -0.702606 4 O -0.672587 5 Cl -0.159686 Electronic spatial extent (au): = 577.8027 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9947 Y= 4.5872 Z= 0.0000 Tot= 6.7816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2831 YY= -45.4628 ZZ= -37.1272 XY= 2.8421 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9920 YY= 1.8282 ZZ= 10.1638 XY= 2.8421 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0253 YYY= 15.1731 ZZZ= 0.0000 XYY= -6.5655 XXY= -3.0220 XXZ= 0.0000 XZZ= 0.3636 YZZ= 1.7269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -631.8528 YYYY= -203.1630 ZZZZ= -47.6794 XXXY= 42.9870 XXXZ= -0.0000 YYYX= 49.7789 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -131.6175 XXZZ= -100.6532 YYZZ= -36.7473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.1358 N-N= 2.020479811983D+02 E-N=-2.044668751726D+03 KE= 6.863853608924D+02 Symmetry A' KE= 6.305638596127D+02 Symmetry A" KE= 5.582150127976D+01 B after Tr= 0.005107 -0.000000 -0.024808 Rot= 0.999999 0.000000 0.001091 0.000000 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.54374419 B2=1.25791109 B3=1.24618651 B4=1.83400447 B5=1.08658207 B6=1.08658207 A1=111.20044537 A2=120.47634636 A3=115.95836652 A4=109.9950527 A5=109.9950527 D1=180. D2=180. D3=-60.20210357 D4=60.20210357 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C2H2Cl1O2(1-)\ESSELMAN\ 16-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water ) temperature=373\\C2H2O2Cl(-1) chloroacetate (water, 100)\\-1,1\C,0.0 042995301,0.,-0.0091319911\C,0.00315211,0.,1.5346117708\O,1.1755905846 ,0.,1.9903840093\O,-1.0713290324,0.,2.1658574425\Cl,-1.6440794022,0.,- 0.8131340476\H,0.5119957925,0.886081125,-0.3802995271\H,0.5119957925,- 0.886081125,-0.3802995271\\Version=ES64L-G16RevC.01\State=1-A'\HF=-688 .3395052\RMSD=3.798e-09\RMSF=8.647e-05\Dipole=-0.2110317,0.,-2.6597281 \Quadrupole=-2.0473809,7.556529,-5.509148,0.,-5.2785568,0.\PG=CS [SG(C 2Cl1O2),X(H2)]\\@ The archive entry for this job was punched. WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 6 minutes 38.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:42:40 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=373000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.chk" --------------------------------------- C2H2O2Cl(-1) chloroacetate (water, 100) --------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0042995301,0.,-0.0091319911 C,0,0.00315211,0.,1.5346117708 O,0,1.1755905846,0.,1.9903840093 O,0,-1.0713290324,0.,2.1658574425 Cl,0,-1.6440794022,0.,-0.8131340476 H,0,0.5119957925,0.886081125,-0.3802995271 H,0,0.5119957925,-0.886081125,-0.3802995271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.834 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2579 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2462 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 115.9584 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.9951 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.9951 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 105.6763 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 105.6763 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 109.2688 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2004 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 120.4763 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 128.3232 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -60.2021 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 119.7979 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 60.2021 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -119.7979 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 0.004300 0.000000 -0.009132 2 6 0 0.003152 0.000000 1.534612 3 8 0 1.175591 0.000000 1.990384 4 8 0 -1.071329 -0.000000 2.165857 5 17 0 -1.644079 -0.000000 -0.813134 6 1 0 0.511996 0.886081 -0.380300 7 1 0 0.511996 -0.886081 -0.380300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543744 0.000000 3 O 2.317323 1.257911 0.000000 4 O 2.426429 1.246187 2.253761 0.000000 5 Cl 1.834004 2.867975 3.976211 3.033551 0.000000 6 H 1.086582 2.170472 2.616417 3.126495 2.370896 7 H 1.086582 2.170472 2.616417 3.126495 2.370896 6 7 6 H 0.000000 7 H 1.772162 0.000000 Stoichiometry C2H2ClO2(1-) Framework group CS[SG(C2ClO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.820446 0.000000 2 6 0 1.049993 -0.311217 0.000000 3 8 0 2.219119 0.152988 0.000000 4 8 0 0.692566 -1.505045 -0.000000 5 17 0 -1.754821 0.287365 -0.000000 6 1 0 0.119261 1.437939 0.886081 7 1 0 0.119261 1.437939 -0.886081 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5612082 2.3453463 1.9425038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 155 basis functions, 243 primitive gaussians, 165 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.0479811983 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 0.820446 -0.000000 2 C 2 1.9255 1.100 1.049993 -0.311217 0.000000 3 O 3 1.7500 1.100 2.219119 0.152988 0.000000 4 O 4 1.7500 1.100 0.692566 -1.505045 -0.000000 5 Cl 5 1.9735 1.100 -1.754821 0.287365 -0.000000 6 H 6 1.4430 1.100 0.119261 1.437939 0.886081 7 H 7 1.4430 1.100 0.119261 1.437939 -0.886081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 1.09D-04 NBF= 107 48 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 107 48 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385129/Gau-116204.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') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=110492092. 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. Inv3: Mode=1 IEnd= 2386992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 565 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 581 229. Error on total polarization charges = 0.02028 SCF Done: E(RB3LYP) = -688.339505177 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 155 NOA= 24 NOB= 24 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.37751653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=110495485. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.50D-14 4.76D-09 XBig12= 5.79D+01 2.57D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.50D-14 4.76D-09 XBig12= 1.92D+01 1.10D+00. 21 vectors produced by pass 2 Test12= 1.50D-14 4.76D-09 XBig12= 3.32D-01 1.33D-01. 21 vectors produced by pass 3 Test12= 1.50D-14 4.76D-09 XBig12= 2.99D-03 1.15D-02. 21 vectors produced by pass 4 Test12= 1.50D-14 4.76D-09 XBig12= 1.41D-05 1.04D-03. 20 vectors produced by pass 5 Test12= 1.50D-14 4.76D-09 XBig12= 4.48D-08 3.28D-05. 10 vectors produced by pass 6 Test12= 1.50D-14 4.76D-09 XBig12= 7.05D-11 1.24D-06. 3 vectors produced by pass 7 Test12= 1.50D-14 4.76D-09 XBig12= 1.51D-13 5.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.21D-15 Solved reduced A of dimension 138 with 21 vectors. Isotropic polarizability for W= 0.000000 67.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53472 -19.06628 -19.06566 -10.25927 -10.21843 Alpha occ. eigenvalues -- -9.44883 -7.21283 -7.20395 -7.20390 -1.02999 Alpha occ. eigenvalues -- -0.94311 -0.83848 -0.68609 -0.50884 -0.46177 Alpha occ. eigenvalues -- -0.43944 -0.42666 -0.39021 -0.37452 -0.30722 Alpha occ. eigenvalues -- -0.29911 -0.25751 -0.24795 -0.23947 Alpha virt. eigenvalues -- 0.00450 0.01143 0.04124 0.04188 0.05867 Alpha virt. eigenvalues -- 0.06020 0.08040 0.08326 0.08559 0.08841 Alpha virt. eigenvalues -- 0.09746 0.11658 0.12705 0.16873 0.19221 Alpha virt. eigenvalues -- 0.21733 0.22141 0.22346 0.23690 0.25635 Alpha virt. eigenvalues -- 0.27336 0.28282 0.28563 0.32137 0.32544 Alpha virt. eigenvalues -- 0.38774 0.40168 0.41159 0.44483 0.45605 Alpha virt. eigenvalues -- 0.47221 0.48454 0.49521 0.51964 0.54901 Alpha virt. eigenvalues -- 0.55162 0.58509 0.61584 0.64381 0.65503 Alpha virt. eigenvalues -- 0.68880 0.72785 0.75660 0.78356 0.79643 Alpha virt. eigenvalues -- 0.87631 0.89655 0.98424 1.03128 1.05126 Alpha virt. eigenvalues -- 1.05846 1.07467 1.11308 1.15390 1.17258 Alpha virt. eigenvalues -- 1.18989 1.20024 1.21147 1.24977 1.29132 Alpha virt. eigenvalues -- 1.45582 1.55516 1.55600 1.59915 1.60438 Alpha virt. eigenvalues -- 1.68911 1.69147 1.70792 1.81355 1.92902 Alpha virt. eigenvalues -- 1.95501 2.07990 2.10848 2.11799 2.21289 Alpha virt. eigenvalues -- 2.27477 2.31488 2.35828 2.38285 2.39248 Alpha virt. eigenvalues -- 2.41960 2.42603 2.50534 2.52165 2.55642 Alpha virt. eigenvalues -- 2.57404 2.66339 2.72701 2.75586 2.83390 Alpha virt. eigenvalues -- 2.90107 3.05650 3.18370 3.31345 3.35241 Alpha virt. eigenvalues -- 3.38948 3.39587 3.47684 3.47713 3.51427 Alpha virt. eigenvalues -- 3.56395 3.66629 3.80916 3.87908 4.19514 Alpha virt. eigenvalues -- 4.26522 5.06419 5.08530 5.18455 5.24656 Alpha virt. eigenvalues -- 5.75844 6.10502 6.79460 6.84616 6.87715 Alpha virt. eigenvalues -- 6.89687 7.05228 7.13536 7.14578 7.25230 Alpha virt. eigenvalues -- 7.25953 7.35904 9.76300 23.88794 24.10666 Alpha virt. eigenvalues -- 25.89252 25.97580 26.94325 49.98648 50.04063 Alpha virt. eigenvalues -- 215.75712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308553 0.118333 -0.099590 -0.073788 0.079420 0.407005 2 C 0.118333 4.769695 0.361452 0.375853 0.081989 -0.033729 3 O -0.099590 0.361452 8.505130 -0.077367 0.015287 -0.001153 4 O -0.073788 0.375853 -0.077367 8.487868 -0.040255 0.000138 5 Cl 0.079420 0.081989 0.015287 -0.040255 17.115697 -0.046226 6 H 0.407005 -0.033729 -0.001153 0.000138 -0.046226 0.545527 7 H 0.407005 -0.033729 -0.001153 0.000138 -0.046226 -0.032403 7 1 C 0.407005 2 C -0.033729 3 O -0.001153 4 O 0.000138 5 Cl -0.046226 6 H -0.032403 7 H 0.545527 Mulliken charges: 1 1 C -0.146938 2 C 0.360136 3 O -0.702606 4 O -0.672587 5 Cl -0.159686 6 H 0.160840 7 H 0.160840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174743 2 C 0.360136 3 O -0.702606 4 O -0.672587 5 Cl -0.159686 APT charges: 1 1 C 0.435631 2 C 1.596048 3 O -1.306872 4 O -1.183424 5 Cl -0.514037 6 H -0.013673 7 H -0.013673 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.408285 2 C 1.596048 3 O -1.306872 4 O -1.183424 5 Cl -0.514037 Electronic spatial extent (au): = 577.8027 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9947 Y= 4.5872 Z= -0.0000 Tot= 6.7816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2830 YY= -45.4628 ZZ= -37.1272 XY= 2.8421 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9920 YY= 1.8282 ZZ= 10.1638 XY= 2.8421 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0253 YYY= 15.1731 ZZZ= 0.0000 XYY= -6.5655 XXY= -3.0220 XXZ= 0.0000 XZZ= 0.3636 YZZ= 1.7269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -631.8528 YYYY= -203.1630 ZZZZ= -47.6794 XXXY= 42.9871 XXXZ= -0.0000 YYYX= 49.7789 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -131.6175 XXZZ= -100.6532 YYZZ= -36.7473 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 13.1358 N-N= 2.020479811983D+02 E-N=-2.044668748511D+03 KE= 6.863853593306D+02 Symmetry A' KE= 6.305638584914D+02 Symmetry A" KE= 5.582150083918D+01 Exact polarizability: 87.364 3.867 66.873 0.000 0.000 46.870 Approx polarizability: 93.524 10.296 73.643 0.000 0.000 53.036 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -19.4248 -0.0047 -0.0046 -0.0020 14.0962 24.0553 Low frequencies --- 68.7796 212.5646 399.2125 Diagonal vibrational polarizability: 22.5319365 11.1354592 74.0001289 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 -- 68.6322 212.5639 399.2089 Red. masses -- 3.4537 15.1157 15.9573 Frc consts -- 0.0096 0.4024 1.4983 IR Inten -- 12.7721 0.6303 0.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.30 -0.03 -0.32 0.00 0.04 0.11 -0.00 2 6 -0.00 0.00 0.02 0.14 -0.22 0.00 0.35 0.15 0.00 3 8 0.00 -0.00 -0.23 -0.02 0.18 -0.00 0.57 -0.36 0.00 4 8 -0.00 0.00 0.14 0.56 -0.34 0.00 -0.01 0.29 -0.00 5 17 0.00 -0.00 -0.10 -0.29 0.27 -0.00 -0.38 -0.06 0.00 6 1 -0.10 -0.33 0.54 0.05 -0.32 -0.01 -0.23 0.15 0.01 7 1 0.10 0.33 0.54 0.05 -0.32 0.01 -0.23 0.15 -0.01 4 5 6 A" A' A' Frequencies -- 570.2829 648.6931 701.8413 Red. masses -- 2.2779 7.6955 7.1096 Frc consts -- 0.4365 1.9079 2.0634 IR Inten -- 8.7937 87.3955 165.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.11 -0.32 0.38 0.00 0.50 0.41 -0.00 2 6 0.00 0.00 0.27 -0.17 0.08 -0.00 -0.05 -0.10 0.00 3 8 0.00 -0.00 -0.10 -0.07 -0.32 0.00 -0.13 0.05 -0.00 4 8 -0.00 0.00 -0.10 0.35 -0.08 -0.00 0.03 -0.14 -0.00 5 17 0.00 0.00 -0.02 0.06 0.00 0.00 -0.13 -0.08 0.00 6 1 -0.08 0.59 -0.30 -0.30 0.39 -0.00 0.39 0.31 0.08 7 1 0.08 -0.59 -0.30 -0.30 0.39 0.00 0.39 0.31 -0.08 7 8 9 A' A" A" Frequencies -- 895.5247 939.9356 1178.8407 Red. masses -- 7.2756 2.2244 1.1013 Frc consts -- 3.4377 1.1579 0.9017 IR Inten -- 17.9362 9.6736 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.28 -0.00 -0.00 0.00 -0.20 0.00 -0.00 -0.02 2 6 -0.27 0.26 0.00 0.00 -0.00 0.25 0.00 -0.00 0.09 3 8 -0.19 -0.21 -0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.01 4 8 0.20 0.28 -0.00 -0.00 -0.00 -0.05 0.00 0.00 -0.01 5 17 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 6 1 0.38 -0.33 0.01 -0.35 -0.53 0.21 0.69 -0.16 0.01 7 1 0.38 -0.33 -0.01 0.35 0.53 0.21 -0.69 0.16 0.01 10 11 12 A' A' A' Frequencies -- 1257.9383 1364.5678 1430.9560 Red. masses -- 1.2194 10.5869 1.0933 Frc consts -- 1.1369 11.6148 1.3190 IR Inten -- 121.2017 344.3308 39.5573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.00 -0.13 0.07 0.00 0.00 -0.08 0.00 2 6 -0.03 0.01 0.00 0.55 -0.38 0.00 0.01 0.02 0.00 3 8 0.05 0.01 -0.00 -0.40 -0.11 -0.00 -0.01 -0.00 -0.00 4 8 -0.01 -0.01 -0.00 0.05 0.35 -0.00 -0.00 -0.01 0.00 5 17 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.69 -0.10 -0.01 0.34 0.04 -0.03 0.10 0.55 -0.43 7 1 0.69 -0.10 0.01 0.34 0.04 0.03 0.10 0.55 0.43 13 14 15 A' A' A" Frequencies -- 1610.8204 3098.9958 3160.3815 Red. masses -- 11.3187 1.0565 1.1101 Frc consts -- 17.3037 5.9782 6.5325 IR Inten -- 994.9650 17.5791 2.8875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.01 -0.07 0.00 -0.00 -0.00 -0.10 2 6 0.48 0.65 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.25 -0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 17 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.13 -0.19 0.11 0.07 0.38 0.59 0.07 0.40 0.57 7 1 0.13 -0.19 -0.11 0.07 0.38 -0.59 -0.07 -0.40 0.57 ------------------- - Thermochemistry - ------------------- Temperature 373.000 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 92.97433 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 170.883971 769.498818 929.079890 X 0.980238 0.197821 0.000000 Y -0.197821 0.980238 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50686 0.11256 0.09323 Rotational constants (GHZ): 10.56121 2.34535 1.94250 Zero-point vibrational energy 104907.6 (Joules/Mol) 25.07352 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.75 305.83 574.37 820.51 933.32 (Kelvin) 1009.79 1288.46 1352.36 1696.09 1809.89 1963.31 2058.83 2317.61 4458.76 4547.08 Zero-point correction= 0.039957 (Hartree/Particle) Thermal correction to Energy= 0.047034 Thermal correction to Enthalpy= 0.048215 Thermal correction to Gibbs Free Energy= 0.001388 Sum of electronic and zero-point Energies= -688.299548 Sum of electronic and thermal Energies= -688.292471 Sum of electronic and thermal Enthalpies= -688.291290 Sum of electronic and thermal Free Energies= -688.338117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.514 18.166 78.779 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 40.614 Rotational 1.112 2.981 26.972 Vibrational 27.291 12.204 11.193 Vibration 1 0.746 1.976 4.634 Vibration 2 0.782 1.880 2.436 Vibration 3 0.882 1.637 1.315 Vibration 4 1.018 1.348 0.778 Vibration 5 1.093 1.209 0.613 Vibration 6 1.147 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.308745D+00 -0.510399 -1.175238 Total V=0 0.151530D+15 14.180498 32.651802 Vib (Bot) 0.285877D-13 -13.543821 -31.185800 Vib (Bot) 1 0.376634D+01 0.575920 1.326104 Vib (Bot) 2 0.118612D+01 0.074128 0.170686 Vib (Bot) 3 0.589419D+00 -0.229576 -0.528618 Vib (Bot) 4 0.374407D+00 -0.426656 -0.982412 Vib (Bot) 5 0.311719D+00 -0.506236 -1.165652 Vib (Bot) 6 0.276773D+00 -0.557876 -1.284558 Vib (V=0) 0.140306D+02 1.147076 2.641241 Vib (V=0) 1 0.429939D+01 0.633406 1.458472 Vib (V=0) 2 0.178720D+01 0.252173 0.580649 Vib (V=0) 3 0.127293D+01 0.104803 0.241318 Vib (V=0) 4 0.112464D+01 0.051015 0.117467 Vib (V=0) 5 0.108921D+01 0.037112 0.085453 Vib (V=0) 6 0.107149D+01 0.029989 0.069052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616856D+08 7.790184 17.937560 Rotational 0.175081D+06 5.243238 12.073001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097259 -0.000000000 -0.000181406 2 6 0.000104104 -0.000000000 0.000253055 3 8 -0.000136472 0.000000000 -0.000070250 4 8 0.000066122 -0.000000000 -0.000082825 5 17 0.000046075 -0.000000000 0.000044916 6 1 0.000008715 0.000003355 0.000018254 7 1 0.000008715 -0.000003355 0.000018254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253055 RMS 0.000086469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154733 RMS 0.000051503 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00120 0.05230 0.06592 0.07921 0.10831 Eigenvalues --- 0.12924 0.17062 0.18934 0.20619 0.23638 Eigenvalues --- 0.33214 0.34415 0.34990 0.52296 0.74064 Angle between quadratic step and forces= 40.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018240 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.53D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91725 0.00010 0.00000 0.00071 0.00071 2.91797 R2 3.46577 -0.00006 0.00000 -0.00066 -0.00066 3.46511 R3 2.05334 0.00000 0.00000 0.00002 0.00002 2.05336 R4 2.05334 0.00000 0.00000 0.00002 0.00002 2.05336 R5 2.37711 -0.00015 0.00000 -0.00032 -0.00032 2.37679 R6 2.35495 -0.00010 0.00000 -0.00012 -0.00012 2.35483 A1 2.02386 -0.00002 0.00000 -0.00007 -0.00007 2.02379 A2 1.91978 -0.00002 0.00000 -0.00031 -0.00031 1.91947 A3 1.91978 -0.00002 0.00000 -0.00031 -0.00031 1.91947 A4 1.84440 0.00003 0.00000 0.00036 0.00036 1.84476 A5 1.84440 0.00003 0.00000 0.00036 0.00036 1.84476 A6 1.90710 0.00002 0.00000 0.00002 0.00001 1.90712 A7 1.94081 0.00001 0.00000 0.00012 0.00012 1.94094 A8 2.10271 -0.00006 0.00000 -0.00037 -0.00037 2.10234 A9 2.23966 0.00004 0.00000 0.00025 0.00025 2.23991 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.05072 0.00000 0.00000 0.00019 0.00019 -1.05054 D4 2.09087 0.00000 0.00000 0.00019 0.00019 2.09105 D5 1.05072 -0.00000 0.00000 -0.00019 -0.00019 1.05054 D6 -2.09087 -0.00000 0.00000 -0.00019 -0.00019 -2.09105 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000470 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.217552D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5437 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.834 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2579 -DE/DX = -0.0002 ! ! R6 R(2,4) 1.2462 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 115.9584 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9951 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9951 -DE/DX = 0.0 ! ! A4 A(5,1,6) 105.6763 -DE/DX = 0.0 ! ! A5 A(5,1,7) 105.6763 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.2688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2004 -DE/DX = 0.0 ! ! A8 A(1,2,4) 120.4763 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 128.3232 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -60.2021 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 119.7979 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 60.2021 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -119.7979 -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 0.266809D+01 0.678160D+01 0.226210D+02 x -0.211032D+00 -0.536391D+00 -0.178921D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.265973D+01 -0.676035D+01 -0.225501D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.670359D+02 0.993369D+01 0.110527D+02 aniso 0.357039D+02 0.529078D+01 0.588678D+01 xx 0.817260D+02 0.121105D+02 0.134748D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.468698D+02 0.694539D+01 0.772779D+01 zx 0.993460D+01 0.147216D+01 0.163799D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.725118D+02 0.107451D+02 0.119556D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00946442 -0.00000000 0.01656026 6 -0.22343736 -0.00000000 -2.89138164 8 1.91708564 -0.00000000 -3.92521001 8 -2.34190214 0.00000000 -3.91992535 17 -2.97558875 0.00000000 1.77752383 1 1.02134323 -1.67445065 0.63988346 1 1.02134323 1.67445065 0.63988346 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.266809D+01 0.678160D+01 0.226210D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.266809D+01 0.678160D+01 0.226210D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.670359D+02 0.993369D+01 0.110527D+02 aniso 0.357039D+02 0.529078D+01 0.588678D+01 xx 0.801017D+02 0.118699D+02 0.132070D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.468698D+02 0.694539D+01 0.772779D+01 zx -0.105368D+02 -0.156140D+01 -0.173729D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.741360D+02 0.109858D+02 0.122234D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C2H2Cl1O2(1-)\ESSELMAN\ 16-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C2H2O2Cl(-1) chloroacetate (water, 100)\\-1,1\C,0. 0042995301,0.,-0.0091319911\C,0.00315211,0.,1.5346117708\O,1.175590584 6,0.,1.9903840093\O,-1.0713290324,0.,2.1658574425\Cl,-1.6440794022,0., -0.8131340476\H,0.5119957925,0.886081125,-0.3802995271\H,0.5119957925, -0.886081125,-0.3802995271\\Version=ES64L-G16RevC.01\State=1-A'\HF=-68 8.3395052\RMSD=1.702e-09\RMSF=8.647e-05\ZeroPoint=0.0399572\Thermal=0. 0470341\ETot=-688.2924711\HTot=-688.2912898\GTot=-688.338117\Dipole=-0 .2110325,0.,-2.6597284\DipoleDeriv=1.0212092,0.,0.7999123,0.,0.2223031 ,0.,0.4822666,0.,0.0633807,2.6832976,0.,-0.2981107,0.,0.2132437,0.,0.1 315126,0.,1.8916036,-2.0555222,0.,-0.2912737,0.,-0.6168263,0.,-0.78047 66,0.,-1.2482663,-1.7315736,0.,0.399251,0.,-0.5808334,0.,0.6217328,0., -1.2378649,-0.7861824,0.,-0.4870931,0.,-0.2593329,0.,-0.352126,0.,-0.4 965971,-0.0656143,-0.0599287,-0.0613429,-0.0701035,0.0107229,0.0685597 ,-0.0514547,0.0181947,0.0138719,-0.0656143,0.0599287,-0.0613429,0.0701 035,0.0107229,-0.0685597,-0.0514547,-0.0181947,0.0138719\Polar=81.7260 178,0.,46.8698292,9.9345998,0.,72.511753\Quadrupole=-2.0473814,7.55652 84,-5.509147,0.,-5.2785567,0.\PG=CS [SG(C2Cl1O2),X(H2)]\NImag=0\\0.350 90574,0.,0.55706077,-0.08837196,0.,0.38112600,-0.04443609,0.,0.0128063 5,0.83288905,0.,-0.09227357,0.,0.,0.23900716,-0.00232115,0.,-0.1347092 9,-0.05244260,0.,0.53654783,-0.01664493,0.,-0.02392823,-0.39281598,0., -0.15038244,0.53388238,0.,0.01893375,0.,0.,-0.07658069,0.,0.,0.0283107 7,-0.02806532,0.,-0.02517888,-0.13750050,0.,-0.16411244,0.16729462,0., 0.16086799,-0.01725285,0.,0.01644309,-0.37342603,0.,0.19766014,-0.1244 2397,0.,0.01459706,0.50634740,0.,0.02365730,0.,0.,-0.07621674,0.,0.,0. 02647101,0.,0.,0.02669417,0.03977832,0.,-0.03174809,0.17358546,0.,-0.2 2535454,0.01488934,0.,0.04032495,-0.23007745,0.,0.23119053,-0.08261023 ,0.,-0.01561225,-0.01904770,0.,0.00458470,-0.00109766,0.,-0.01261725,0 .00715497,0.,0.00040948,0.14246294,0.,-0.03246954,0.,0.,-0.00029878,0. ,0.,0.00178411,0.,0.,0.00080279,0.,0.,0.02011536,-0.01536994,0.,-0.034 69400,-0.02396674,0.,0.00078136,-0.00675895,0.,-0.01338852,-0.00156843 ,0.,-0.00268595,0.05091345,0.,0.04984546,-0.09498082,-0.10761012,0.049 33150,-0.00158163,-0.00279628,0.00145067,0.00055009,0.00137383,-0.0018 5430,0.00080024,0.00057161,0.00070742,-0.02343116,-0.01528761,-0.00162 469,0.10962335,-0.10547530,-0.23745435,0.07894737,-0.00013555,0.003181 30,-0.00233833,0.00107657,0.00054053,0.00028468,0.00064525,-0.00070427 ,-0.00016642,0.00392212,0.00503303,-0.00072889,0.11185775,0.24870725,0 .04717503,0.08418466,-0.07739787,0.01375901,0.02741703,-0.00657645,-0. 00055717,-0.00348839,0.00074345,0.00147280,-0.00357844,-0.00586345,-0. 01383907,-0.00902028,0.00007083,-0.04312182,-0.08575650,0.08416314,-0. 09498082,0.10761012,0.04933150,-0.00158163,0.00279628,0.00145067,0.000 55009,-0.00137383,-0.00185430,0.00080024,-0.00057161,0.00070742,-0.023 43116,0.01528761,-0.00162469,0.00901993,-0.01189083,-0.00488878,0.1096 2335,0.10547530,-0.23745435,-0.07894737,0.00013555,0.00318130,0.002338 33,-0.00107657,0.00054053,-0.00028468,-0.00064525,-0.00070427,0.000166 42,-0.00392212,0.00503303,0.00072889,0.01189083,-0.01930349,-0.0097580 9,-0.11185775,0.24870725,0.04717503,-0.08418466,-0.07739787,0.01375901 ,-0.02741703,-0.00657645,-0.00055717,0.00348839,0.00074345,0.00147280, 0.00357844,-0.00586345,-0.01383907,0.00902028,0.00007083,-0.00488878,0 .00975809,0.00486035,-0.04312182,0.08575650,0.08416314\\0.00009726,0., 0.00018141,-0.00010410,0.,-0.00025305,0.00013647,0.,0.00007025,-0.0000 6612,0.,0.00008282,-0.00004608,0.,-0.00004492,-0.00000872,-0.00000336, -0.00001825,-0.00000872,0.00000336,-0.00001825\\\@ The archive entry for this job was punched. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 5 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.1 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:43:00 2026.