Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351618/Gau-5883.inp" -scrdir="/scratch/webmo-13362/351618/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Chloroacetate ------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 1.55073 B2 1.25585 B3 1.26458 B4 1.09039 B5 1.09039 B6 1.80047 A1 119.6245 A2 110.7864 A3 109.45404 A4 109.45404 A5 115.62359 D1 -180. D2 120.62779 D3 -120.62779 D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,5) 1.0904 estimate D2E/DX2 ! ! R3 R(1,6) 1.0904 estimate D2E/DX2 ! ! R4 R(1,7) 1.8005 estimate D2E/DX2 ! ! R5 R(2,3) 1.2558 estimate D2E/DX2 ! ! R6 R(2,4) 1.2646 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.454 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.454 estimate D2E/DX2 ! ! A3 A(2,1,7) 115.6236 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.4597 estimate D2E/DX2 ! ! A5 A(5,1,7) 106.8041 estimate D2E/DX2 ! ! A6 A(6,1,7) 106.8041 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6245 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.7864 estimate D2E/DX2 ! ! A9 A(3,2,4) 129.5891 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 120.6278 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -59.3722 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -120.6278 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 59.3722 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.550730 3 8 0 1.091689 0.000000 2.171513 4 8 0 -1.182266 0.000000 1.999509 5 1 0 -0.523794 -0.884707 -0.363155 6 1 0 -0.523794 0.884707 -0.363155 7 17 0 1.623400 0.000000 -0.778625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550730 0.000000 3 O 2.430484 1.255849 0.000000 4 O 2.322884 1.264577 2.280451 0.000000 5 H 1.090389 2.172560 3.133214 2.607388 0.000000 6 H 1.090389 2.172560 3.133214 2.607388 1.769414 7 Cl 1.800468 2.839247 2.997671 3.948391 2.359187 6 7 6 H 0.000000 7 Cl 2.359187 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 -0.782657 -0.250012 0.000000 2 6 0 0.000000 1.088722 0.000000 3 8 0 1.255759 1.073662 0.000000 4 8 0 -0.794142 2.072843 0.000000 5 1 0 -1.418130 -0.299161 0.884707 6 1 0 -1.418130 -0.299161 -0.884707 7 17 0 0.225839 -1.741528 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4135888 2.3907892 1.9682838 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.6799521730 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.782657 -0.250012 0.000000 2 C 2 1.9255 1.100 0.000000 1.088722 0.000000 3 O 3 1.7500 1.100 1.255759 1.073662 0.000000 4 O 4 1.7500 1.100 -0.794142 2.072843 0.000000 5 H 5 1.4430 1.100 -1.418130 -0.299161 0.884707 6 H 6 1.4430 1.100 -1.418130 -0.299161 -0.884707 7 Cl 7 1.9735 1.100 0.225839 -1.741528 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.81D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9917486. 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= 2328483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 542 14. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-11 for 651 641. Error on total polarization charges = 0.00698 SCF Done: E(RHF) = -686.237479724 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207216837D-01 E2= -0.1012616376D+00 alpha-beta T2 = 0.1691619327D+00 E2= -0.5396609206D+00 beta-beta T2 = 0.3207216837D-01 E2= -0.1012616376D+00 ANorm= 0.1110543232D+01 E2 = -0.7421841957D+00 EUMP2 = -0.68697966392002D+03 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=9300199. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.60D-04 Max=9.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.18D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.61D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.62D-07 Max=6.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.76D-07 Max=4.80D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.75D-08 Max=7.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.79D-08 Max=7.41D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.57D-09 Max=2.52D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.61D-10 Max=3.94D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.31D-11 Max=8.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.80343 -20.47978 -20.47508 -11.32692 -11.27489 Alpha occ. eigenvalues -- -10.53729 -8.00660 -8.00363 -8.00357 -1.34593 Alpha occ. eigenvalues -- -1.24625 -1.11467 -0.91840 -0.69945 -0.62110 Alpha occ. eigenvalues -- -0.61043 -0.58526 -0.52844 -0.51273 -0.44258 Alpha occ. eigenvalues -- -0.42881 -0.38852 -0.37489 -0.37300 Alpha virt. eigenvalues -- 0.21647 0.23960 0.27795 0.34431 0.42929 Alpha virt. eigenvalues -- 0.51112 0.54217 0.59191 0.65201 0.66507 Alpha virt. eigenvalues -- 0.72797 0.78009 0.81339 0.85798 0.86113 Alpha virt. eigenvalues -- 0.90514 0.96579 1.04775 1.11651 1.13212 Alpha virt. eigenvalues -- 1.15262 1.18133 1.19409 1.21501 1.25612 Alpha virt. eigenvalues -- 1.27661 1.30503 1.32475 1.40079 1.42322 Alpha virt. eigenvalues -- 1.42786 1.58980 1.74160 1.79094 1.81974 Alpha virt. eigenvalues -- 1.97311 2.08230 2.11184 2.12675 2.17551 Alpha virt. eigenvalues -- 2.20934 2.25187 2.29520 2.34284 2.43216 Alpha virt. eigenvalues -- 2.51201 2.57809 2.78509 2.81153 3.09455 Alpha virt. eigenvalues -- 3.19097 3.28406 3.34325 3.51108 4.28807 Alpha virt. eigenvalues -- 4.50737 4.62398 4.75505 4.87375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.522320 0.289827 -0.120194 -0.119927 0.373817 0.373817 2 C 0.289827 4.034125 0.525364 0.484352 -0.021215 -0.021215 3 O -0.120194 0.525364 8.428285 -0.077497 0.001091 0.001091 4 O -0.119927 0.484352 -0.077497 8.499779 0.002365 0.002365 5 H 0.373817 -0.021215 0.001091 0.002365 0.481278 -0.021489 6 H 0.373817 -0.021215 0.001091 0.002365 -0.021489 0.481278 7 Cl 0.149132 -0.045064 0.011469 0.003915 -0.043907 -0.043907 7 1 C 0.149132 2 C -0.045064 3 O 0.011469 4 O 0.003915 5 H -0.043907 6 H -0.043907 7 Cl 17.144556 Mulliken charges: 1 1 C -0.468791 2 C 0.753828 3 O -0.769610 4 O -0.795351 5 H 0.228060 6 H 0.228060 7 Cl -0.176194 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012672 2 C 0.753828 3 O -0.769610 4 O -0.795351 7 Cl -0.176194 Electronic spatial extent (au): = 568.4790 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0856 Y= -5.9764 Z= 0.0000 Tot= 6.7259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6471 YY= -57.9668 ZZ= -35.6549 XY= 1.8754 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1091 YY= -12.2105 ZZ= 10.1014 XY= 1.8754 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2114 YYY= -26.8808 ZZZ= 0.0000 XYY= 8.7810 XXY= -11.5914 XXZ= 0.0000 XZZ= -1.3559 YZZ= 1.4539 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.1679 YYYY= -590.6167 ZZZZ= -39.9824 XXXY= 12.8576 XXXZ= 0.0000 YYYX= 30.2432 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.1896 XXZZ= -30.8189 YYZZ= -93.4540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.3228 N-N= 2.026799521730D+02 E-N=-2.044986307510D+03 KE= 6.853774687362D+02 Symmetry A' KE= 6.298860868085D+02 Symmetry A" KE= 5.549138192780D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.000105613 0.000000000 0.000051175 2 6 0.000390043 0.000000000 0.000393132 3 8 -0.000048681 0.000000000 0.000315726 4 8 -0.000142418 0.000000000 -0.000407044 5 1 -0.000054750 -0.000029170 -0.000057436 6 1 -0.000054750 0.000029170 -0.000057436 7 17 -0.000195057 0.000000000 -0.000238118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407044 RMS 0.000184845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898493 RMS 0.000337776 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06455 0.07455 0.16000 Eigenvalues --- 0.16000 0.22393 0.25000 0.25000 0.26080 Eigenvalues --- 0.27589 0.34768 0.34768 0.78075 0.81113 RFO step: Lambda=-1.02063406D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348727 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 7.38D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93045 0.00030 0.00000 0.00110 0.00110 2.93155 R2 2.06054 0.00007 0.00000 0.00020 0.00020 2.06074 R3 2.06054 0.00007 0.00000 0.00020 0.00020 2.06074 R4 3.40239 -0.00008 0.00000 -0.00029 -0.00029 3.40210 R5 2.37321 0.00012 0.00000 0.00015 0.00015 2.37336 R6 2.38970 -0.00002 0.00000 -0.00002 -0.00002 2.38968 A1 1.91033 -0.00012 0.00000 -0.00063 -0.00063 1.90971 A2 1.91033 -0.00012 0.00000 -0.00063 -0.00063 1.90971 A3 2.01801 0.00078 0.00000 0.00372 0.00372 2.02173 A4 1.89298 -0.00006 0.00000 -0.00122 -0.00122 1.89176 A5 1.86408 -0.00026 0.00000 -0.00076 -0.00076 1.86333 A6 1.86408 -0.00026 0.00000 -0.00076 -0.00076 1.86333 A7 2.08784 0.00079 0.00000 0.00317 0.00317 2.09101 A8 1.93359 -0.00090 0.00000 -0.00359 -0.00359 1.92999 A9 2.26176 0.00011 0.00000 0.00043 0.00043 2.26219 D1 2.10535 0.00011 0.00000 0.00111 0.00111 2.10647 D2 -1.03624 0.00011 0.00000 0.00111 0.00111 -1.03513 D3 -2.10535 -0.00011 0.00000 -0.00111 -0.00111 -2.10647 D4 1.03624 -0.00011 0.00000 -0.00111 -0.00111 1.03513 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.009781 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-5.103389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001364 0.000000 0.000527 2 6 0 0.001108 0.000000 1.551839 3 8 0 1.090792 0.000000 2.176293 4 8 0 -1.182825 0.000000 1.996168 5 1 0 -0.523523 -0.884406 -0.362104 6 1 0 -0.523523 0.884406 -0.362104 7 17 0 1.621845 0.000000 -0.783801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551312 0.000000 3 O 2.433271 1.255927 0.000000 4 O 2.320536 1.264566 2.280741 0.000000 5 H 1.090496 2.172692 3.135545 2.603517 0.000000 6 H 1.090496 2.172692 3.135545 2.603517 1.768812 7 Cl 1.800313 2.842886 3.007353 3.948975 2.358518 6 7 6 H 0.000000 7 Cl 2.358518 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 -0.818971 0.000000 2 6 0 -1.037529 0.334330 0.000000 3 8 0 -0.644862 1.527295 0.000000 4 8 0 -2.214954 -0.126970 0.000000 5 1 0 -0.147792 -1.439588 0.884406 6 1 0 -0.147792 -1.439588 -0.884406 7 17 0 1.729370 -0.318563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3932952 2.3864927 1.9646304 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.5740730699 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.818971 0.000000 2 C 2 1.9255 1.100 -1.037529 0.334330 0.000000 3 O 3 1.7500 1.100 -0.644862 1.527295 0.000000 4 O 4 1.7500 1.100 -2.214954 -0.126970 0.000000 5 H 5 1.4430 1.100 -0.147792 -1.439588 0.884406 6 H 6 1.4430 1.100 -0.147792 -1.439588 -0.884406 7 Cl 7 1.9735 1.100 1.729370 -0.318563 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.81D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.807718 0.000000 0.000000 -0.589569 Ang= -72.25 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9923258. 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= 2344368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 832 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 714. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-13 for 646 642. Error on total polarization charges = 0.00685 SCF Done: E(RHF) = -686.237475570 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207549157D-01 E2= -0.1012631361D+00 alpha-beta T2 = 0.1691846238D+00 E2= -0.5396822640D+00 beta-beta T2 = 0.3207549157D-01 E2= -0.1012631361D+00 ANorm= 0.1110556440D+01 E2 = -0.7422085361D+00 EUMP2 = -0.68697968410578D+03 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=9311570. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.36D-03 Max=2.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.60D-04 Max=9.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.18D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.62D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.66D-07 Max=6.21D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.80D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.91D-08 Max=7.84D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.89D-08 Max=7.68D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.60D-09 Max=2.43D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.64D-10 Max=3.94D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.35D-11 Max=8.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 -0.000011717 0.000000000 0.000012488 2 6 0.000152079 0.000000000 -0.000093197 3 8 -0.000266999 0.000000000 -0.000763427 4 8 -0.000036111 0.000000000 0.000223294 5 1 -0.000003834 -0.000011114 0.000083336 6 1 -0.000003834 0.000011114 0.000083336 7 17 0.000170417 0.000000000 0.000454171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763427 RMS 0.000216779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134928 RMS 0.000449006 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.02D-05 DEPred=-5.10D-06 R= 3.96D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-03 DXNew= 5.0454D-01 2.0515D-02 Trust test= 3.96D+00 RLast= 6.84D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.06427 0.07535 0.16000 Eigenvalues --- 0.16025 0.23253 0.24133 0.26036 0.27069 Eigenvalues --- 0.34731 0.34768 0.52307 0.78135 0.86198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.46178169D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45289 0.54711 Iteration 1 RMS(Cart)= 0.00193694 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 2.31D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93155 -0.00063 -0.00060 -0.00039 -0.00099 2.93056 R2 2.06074 -0.00002 -0.00011 0.00010 -0.00001 2.06073 R3 2.06074 -0.00002 -0.00011 0.00010 -0.00001 2.06073 R4 3.40210 -0.00005 0.00016 -0.00026 -0.00010 3.40200 R5 2.37336 -0.00061 -0.00008 -0.00025 -0.00033 2.37303 R6 2.38968 0.00011 0.00001 0.00005 0.00006 2.38974 A1 1.90971 0.00012 0.00034 -0.00013 0.00021 1.90992 A2 1.90971 0.00012 0.00034 -0.00013 0.00021 1.90992 A3 2.02173 -0.00113 -0.00204 -0.00021 -0.00225 2.01949 A4 1.89176 0.00009 0.00067 -0.00008 0.00059 1.89235 A5 1.86333 0.00044 0.00041 0.00029 0.00070 1.86403 A6 1.86333 0.00044 0.00041 0.00029 0.00070 1.86403 A7 2.09101 -0.00102 -0.00173 0.00001 -0.00172 2.08929 A8 1.92999 0.00076 0.00197 -0.00074 0.00123 1.93122 A9 2.26219 0.00026 -0.00023 0.00073 0.00049 2.26268 D1 2.10647 -0.00013 -0.00061 0.00013 -0.00048 2.10598 D2 -1.03513 -0.00013 -0.00061 0.00013 -0.00048 -1.03561 D3 -2.10647 0.00013 0.00061 -0.00013 0.00048 -2.10598 D4 1.03513 0.00013 0.00061 -0.00013 0.00048 1.03561 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.005957 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-3.580215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000647 0.000000 0.000376 2 6 0 0.000735 0.000000 1.551164 3 8 0 1.091476 0.000000 2.173413 4 8 0 -1.182584 0.000000 1.997218 5 1 0 -0.523852 -0.884589 -0.362353 6 1 0 -0.523852 0.884589 -0.362353 7 17 0 1.622666 0.000000 -0.780649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550787 0.000000 3 O 2.431460 1.255751 0.000000 4 O 2.321080 1.264598 2.280876 0.000000 5 H 1.090490 2.172380 3.133990 2.604612 0.000000 6 H 1.090490 2.172380 3.133990 2.604612 1.769178 7 Cl 1.800263 2.840424 3.001440 3.947907 2.359027 6 7 6 H 0.000000 7 Cl 2.359027 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 -0.820294 0.000000 2 6 0 -1.037175 0.332619 0.000000 3 8 0 -0.642510 1.524739 0.000000 4 8 0 -2.215197 -0.127245 0.000000 5 1 0 -0.147301 -1.440757 0.884589 6 1 0 -0.147301 -1.440757 -0.884589 7 17 0 1.728195 -0.316023 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4025372 2.3898675 1.9672577 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.6529662364 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.820294 0.000000 2 C 2 1.9255 1.100 -1.037175 0.332619 0.000000 3 O 3 1.7500 1.100 -0.642510 1.524739 0.000000 4 O 4 1.7500 1.100 -2.215197 -0.127245 0.000000 5 H 5 1.4430 1.100 -0.147301 -1.440757 0.884589 6 H 6 1.4430 1.100 -0.147301 -1.440757 -0.884589 7 Cl 7 1.9735 1.100 1.728195 -0.316023 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.81D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000267 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9923288. 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= 2344368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 610 303. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 280. Iteration 1 A^-1*A deviation from orthogonality is 7.66D-13 for 656 642. Error on total polarization charges = 0.00685 SCF Done: E(RHF) = -686.237497326 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207303092D-01 E2= -0.1012632779D+00 alpha-beta T2 = 0.1691638834D+00 E2= -0.5396656711D+00 beta-beta T2 = 0.3207303092D-01 E2= -0.1012632779D+00 ANorm= 0.1110544887D+01 E2 = -0.7421922269D+00 EUMP2 = -0.68697968955244D+03 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=9311586. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.36D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.60D-04 Max=9.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.53D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.60D-06 Max=2.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.57D-07 Max=6.23D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.68D-07 Max=4.60D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.50D-08 Max=7.54D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.76D-08 Max=7.45D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.57D-09 Max=2.54D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.61D-10 Max=3.91D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.32D-11 Max=8.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.000054042 0.000000000 -0.000043932 2 6 0.000047867 0.000000000 -0.000114600 3 8 -0.000163248 0.000000000 -0.000330590 4 8 -0.000004584 0.000000000 0.000206918 5 1 0.000000303 0.000004929 0.000015520 6 1 0.000000303 -0.000004929 0.000015520 7 17 0.000065318 0.000000000 0.000251164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330590 RMS 0.000112743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587337 RMS 0.000232307 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.45D-06 DEPred=-3.58D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-03 DXNew= 5.0454D-01 1.0902D-02 Trust test= 1.52D+00 RLast= 3.63D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.06444 0.07434 0.16000 Eigenvalues --- 0.16149 0.21329 0.23223 0.25669 0.26472 Eigenvalues --- 0.32724 0.34721 0.34768 0.77901 0.80290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.19253838D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89154 -0.21696 0.32542 Iteration 1 RMS(Cart)= 0.00096913 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93056 -0.00024 -0.00025 0.00008 -0.00017 2.93039 R2 2.06073 -0.00001 -0.00006 0.00006 -0.00001 2.06072 R3 2.06073 -0.00001 -0.00006 0.00006 -0.00001 2.06072 R4 3.40200 -0.00005 0.00011 -0.00025 -0.00015 3.40186 R5 2.37303 -0.00030 -0.00001 -0.00013 -0.00014 2.37289 R6 2.38974 0.00007 0.00000 0.00005 0.00005 2.38979 A1 1.90992 0.00009 0.00018 0.00008 0.00026 1.91018 A2 1.90992 0.00009 0.00018 0.00008 0.00026 1.91018 A3 2.01949 -0.00059 -0.00097 -0.00010 -0.00107 2.01842 A4 1.89235 0.00002 0.00033 -0.00023 0.00010 1.89245 A5 1.86403 0.00021 0.00017 0.00007 0.00024 1.86427 A6 1.86403 0.00021 0.00017 0.00007 0.00024 1.86427 A7 2.08929 -0.00051 -0.00084 0.00008 -0.00077 2.08852 A8 1.93122 0.00050 0.00104 -0.00004 0.00099 1.93222 A9 2.26268 0.00001 -0.00019 -0.00004 -0.00023 2.26245 D1 2.10598 -0.00006 -0.00031 0.00009 -0.00022 2.10576 D2 -1.03561 -0.00006 -0.00031 0.00009 -0.00022 -1.03583 D3 -2.10598 0.00006 0.00031 -0.00009 0.00022 -2.10576 D4 1.03561 0.00006 0.00031 -0.00009 0.00022 1.03583 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.002797 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-1.442633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000309 0.000000 0.000200 2 6 0 0.000500 0.000000 1.550897 3 8 0 1.091695 0.000000 2.172203 4 8 0 -1.182368 0.000000 1.998215 5 1 0 -0.523969 -0.884620 -0.362765 6 1 0 -0.523969 0.884620 -0.362765 7 17 0 1.623039 0.000000 -0.779168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550697 0.000000 3 O 2.430786 1.255678 0.000000 4 O 2.321807 1.264622 2.280709 0.000000 5 H 1.090488 2.172492 3.133526 2.605814 0.000000 6 H 1.090488 2.172492 3.133526 2.605814 1.769240 7 Cl 1.800186 2.839338 2.998820 3.947679 2.359150 6 7 6 H 0.000000 7 Cl 2.359150 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 -0.821055 0.000000 2 6 0 -1.036963 0.331928 0.000000 3 8 0 -0.641252 1.523624 0.000000 4 8 0 -2.215524 -0.126618 0.000000 5 1 0 -0.147020 -1.441535 0.884620 6 1 0 -0.147020 -1.441535 -0.884620 7 17 0 1.727649 -0.315189 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4081301 2.3911018 1.9682958 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.6839457050 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.821055 0.000000 2 C 2 1.9255 1.100 -1.036963 0.331928 0.000000 3 O 3 1.7500 1.100 -0.641252 1.523624 0.000000 4 O 4 1.7500 1.100 -2.215524 -0.126618 0.000000 5 H 5 1.4430 1.100 -0.147020 -1.441535 0.884620 6 H 6 1.4430 1.100 -0.147020 -1.441535 -0.884620 7 Cl 7 1.9735 1.100 1.727649 -0.315189 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.81D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9923288. 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= 2344368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 559 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 4.71D-13 for 655 641. Error on total polarization charges = 0.00685 SCF Done: E(RHF) = -686.237506878 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207177369D-01 E2= -0.1012626674D+00 alpha-beta T2 = 0.1691560230D+00 E2= -0.5396587481D+00 beta-beta T2 = 0.3207177369D-01 E2= -0.1012626674D+00 ANorm= 0.1110540216D+01 E2 = -0.7421840829D+00 EUMP2 = -0.68697969096116D+03 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=9311586. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.59D-04 Max=9.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.60D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.53D-07 Max=6.24D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.62D-07 Max=4.41D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.28D-08 Max=7.36D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.70D-08 Max=7.34D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-08 Max=1.26D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.56D-09 Max=2.60D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.59D-10 Max=3.90D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.30D-11 Max=8.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.000058867 0.000000000 -0.000015321 2 6 -0.000007974 0.000000000 -0.000051240 3 8 -0.000069776 0.000000000 -0.000193627 4 8 -0.000008095 0.000000000 0.000087010 5 1 -0.000002902 0.000001963 0.000006439 6 1 -0.000002902 -0.000001963 0.000006439 7 17 0.000032781 0.000000000 0.000160300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193627 RMS 0.000062968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342368 RMS 0.000134251 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= -1.41D-06 DEPred=-1.44D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-03 DXNew= 5.0454D-01 5.4492D-03 Trust test= 9.76D-01 RLast= 1.82D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.06451 0.06722 0.15004 Eigenvalues --- 0.16000 0.16567 0.22618 0.24583 0.26441 Eigenvalues --- 0.31754 0.34604 0.34768 0.72858 0.78457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.30436466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70591 -0.48070 -0.25039 0.02518 Iteration 1 RMS(Cart)= 0.00122329 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93039 -0.00016 -0.00037 0.00003 -0.00034 2.93005 R2 2.06072 0.00000 -0.00001 0.00003 0.00002 2.06075 R3 2.06072 0.00000 -0.00001 0.00003 0.00002 2.06075 R4 3.40186 -0.00005 -0.00012 -0.00018 -0.00030 3.40156 R5 2.37289 -0.00015 -0.00018 0.00003 -0.00014 2.37275 R6 2.38979 0.00003 0.00005 -0.00001 0.00004 2.38983 A1 1.91018 0.00005 0.00025 0.00005 0.00030 1.91048 A2 1.91018 0.00005 0.00025 0.00005 0.00030 1.91048 A3 2.01842 -0.00034 -0.00135 0.00000 -0.00136 2.01707 A4 1.89245 0.00001 0.00024 -0.00021 0.00003 1.89248 A5 1.86427 0.00013 0.00035 0.00005 0.00040 1.86467 A6 1.86427 0.00013 0.00035 0.00005 0.00040 1.86467 A7 2.08852 -0.00031 -0.00101 -0.00005 -0.00106 2.08746 A8 1.93222 0.00027 0.00107 0.00000 0.00107 1.93328 A9 2.26245 0.00004 -0.00006 0.00005 -0.00001 2.26244 D1 2.10576 -0.00003 -0.00029 0.00010 -0.00020 2.10557 D2 -1.03583 -0.00003 -0.00029 0.00010 -0.00020 -1.03603 D3 -2.10576 0.00003 0.00029 -0.00010 0.00020 -2.10557 D4 1.03583 0.00003 0.00029 -0.00010 0.00020 1.03603 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-7.153898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 0.000000 0.000036 2 6 0 0.000236 0.000000 1.550553 3 8 0 1.092073 0.000000 2.170577 4 8 0 -1.182137 0.000000 1.999238 5 1 0 -0.524171 -0.884639 -0.363195 6 1 0 -0.524171 0.884639 -0.363195 7 17 0 1.623493 0.000000 -0.777197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550518 0.000000 3 O 2.429827 1.255603 0.000000 4 O 2.322511 1.264644 2.280655 0.000000 5 H 1.090500 2.172561 3.132864 2.607028 0.000000 6 H 1.090500 2.172561 3.132864 2.607028 1.769279 7 Cl 1.800028 2.837849 2.995293 3.947171 2.359332 6 7 6 H 0.000000 7 Cl 2.359332 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 -0.821950 0.000000 2 6 0 -1.036692 0.331036 0.000000 3 8 0 -0.639588 1.522189 0.000000 4 8 0 -2.215820 -0.126107 0.000000 5 1 0 -0.146729 -1.442492 0.884639 6 1 0 -0.146729 -1.442492 -0.884639 7 17 0 1.726875 -0.314011 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4144743 2.3929762 1.9697939 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.7289063416 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.821950 0.000000 2 C 2 1.9255 1.100 -1.036692 0.331036 0.000000 3 O 3 1.7500 1.100 -0.639588 1.522189 0.000000 4 O 4 1.7500 1.100 -2.215820 -0.126107 0.000000 5 H 5 1.4430 1.100 -0.146729 -1.442492 0.884639 6 H 6 1.4430 1.100 -0.146729 -1.442492 -0.884639 7 Cl 7 1.9735 1.100 1.726875 -0.314011 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.80D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=9927230. 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= 2354988. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 612 305. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 5.59D-13 for 657 643. Error on total polarization charges = 0.00684 SCF Done: E(RHF) = -686.237514408 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207048753D-01 E2= -0.1012628822D+00 alpha-beta T2 = 0.1691456892D+00 E2= -0.5396514781D+00 beta-beta T2 = 0.3207048753D-01 E2= -0.1012628822D+00 ANorm= 0.1110534405D+01 E2 = -0.7421772425D+00 EUMP2 = -0.68697969165030D+03 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=9319232. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.59D-04 Max=9.00D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.59D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.49D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-07 Max=4.20D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.04D-08 Max=7.16D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.63D-08 Max=7.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=1.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.54D-09 Max=2.67D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.57D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.28D-11 Max=8.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 0.000035812 0.000000000 -0.000010896 2 6 -0.000052287 0.000000000 -0.000014719 3 8 -0.000004967 0.000000000 0.000011194 4 8 0.000000386 0.000000000 0.000000246 5 1 0.000006402 0.000001455 -0.000005411 6 1 0.000006402 -0.000001455 -0.000005411 7 17 0.000008253 0.000000000 0.000024995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052287 RMS 0.000015946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032868 RMS 0.000010182 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= -6.89D-07 DEPred=-7.15D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.23D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01940 0.06461 0.10108 Eigenvalues --- 0.16000 0.16320 0.22274 0.24484 0.26499 Eigenvalues --- 0.32722 0.34768 0.34844 0.71833 0.78401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.85390802D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18184 -0.42465 0.11781 0.08105 0.04394 Iteration 1 RMS(Cart)= 0.00010791 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.11D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93005 0.00000 0.00006 0.00000 0.00005 2.93011 R2 2.06075 0.00000 0.00000 0.00001 0.00000 2.06075 R3 2.06075 0.00000 0.00000 0.00001 0.00000 2.06075 R4 3.40156 -0.00001 0.00001 -0.00003 -0.00002 3.40154 R5 2.37275 0.00001 0.00004 -0.00001 0.00004 2.37278 R6 2.38983 -0.00001 -0.00001 -0.00001 -0.00002 2.38981 A1 1.91048 0.00000 -0.00001 -0.00004 -0.00005 1.91043 A2 1.91048 0.00000 -0.00001 -0.00004 -0.00005 1.91043 A3 2.01707 -0.00001 0.00013 0.00003 0.00016 2.01722 A4 1.89248 0.00000 -0.00004 -0.00002 -0.00006 1.89243 A5 1.86467 0.00001 -0.00004 0.00003 -0.00001 1.86466 A6 1.86467 0.00001 -0.00004 0.00003 -0.00001 1.86466 A7 2.08746 -0.00002 0.00007 -0.00001 0.00006 2.08752 A8 1.93328 0.00003 -0.00004 0.00002 -0.00002 1.93326 A9 2.26244 -0.00001 -0.00003 -0.00001 -0.00003 2.26241 D1 2.10557 0.00000 0.00003 0.00003 0.00006 2.10563 D2 -1.03603 0.00000 0.00003 0.00003 0.00006 -1.03596 D3 -2.10557 0.00000 -0.00003 -0.00003 -0.00006 -2.10563 D4 1.03603 0.00000 -0.00003 -0.00003 -0.00006 1.03596 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-9.063036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5505 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.8 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2556 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2646 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4623 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4623 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.5693 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4314 -DE/DX = 0.0 ! ! A5 A(5,1,7) 106.8375 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.8375 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6029 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7688 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.6283 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.6401 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -59.3599 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -120.6401 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 59.3599 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 0.000000 0.000036 2 6 0 0.000236 0.000000 1.550553 3 8 0 1.092073 0.000000 2.170577 4 8 0 -1.182137 0.000000 1.999238 5 1 0 -0.524171 -0.884639 -0.363195 6 1 0 -0.524171 0.884639 -0.363195 7 17 0 1.623493 0.000000 -0.777197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550518 0.000000 3 O 2.429827 1.255603 0.000000 4 O 2.322511 1.264644 2.280655 0.000000 5 H 1.090500 2.172561 3.132864 2.607028 0.000000 6 H 1.090500 2.172561 3.132864 2.607028 1.769279 7 Cl 1.800028 2.837849 2.995293 3.947171 2.359332 6 7 6 H 0.000000 7 Cl 2.359332 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 -0.821950 0.000000 2 6 0 -1.036692 0.331036 0.000000 3 8 0 -0.639588 1.522189 0.000000 4 8 0 -2.215820 -0.126107 0.000000 5 1 0 -0.146729 -1.442492 0.884639 6 1 0 -0.146729 -1.442492 -0.884639 7 17 0 1.726875 -0.314011 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4144743 2.3929762 1.9697939 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.80335 -20.47987 -20.47509 -11.32689 -11.27480 Alpha occ. eigenvalues -- -10.53721 -8.00652 -8.00356 -8.00349 -1.34605 Alpha occ. eigenvalues -- -1.24639 -1.11469 -0.91834 -0.69947 -0.62106 Alpha occ. eigenvalues -- -0.61052 -0.58535 -0.52851 -0.51277 -0.44250 Alpha occ. eigenvalues -- -0.42873 -0.38861 -0.37486 -0.37308 Alpha virt. eigenvalues -- 0.21663 0.23960 0.27802 0.34432 0.42938 Alpha virt. eigenvalues -- 0.51092 0.54238 0.59203 0.65208 0.66518 Alpha virt. eigenvalues -- 0.72792 0.78012 0.81344 0.85797 0.86107 Alpha virt. eigenvalues -- 0.90501 0.96588 1.04770 1.11645 1.13211 Alpha virt. eigenvalues -- 1.15249 1.18137 1.19419 1.21505 1.25620 Alpha virt. eigenvalues -- 1.27668 1.30497 1.32506 1.40083 1.42337 Alpha virt. eigenvalues -- 1.42784 1.58997 1.74163 1.79095 1.81964 Alpha virt. eigenvalues -- 1.97330 2.08259 2.11174 2.12679 2.17540 Alpha virt. eigenvalues -- 2.20951 2.25197 2.29498 2.34298 2.43226 Alpha virt. eigenvalues -- 2.51243 2.57798 2.78519 2.81140 3.09487 Alpha virt. eigenvalues -- 3.19145 3.28414 3.34336 3.51127 4.28822 Alpha virt. eigenvalues -- 4.50764 4.62431 4.75531 4.87383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.522809 0.289853 -0.120363 -0.120096 0.373830 0.373830 2 C 0.289853 4.034148 0.525487 0.484348 -0.021219 -0.021219 3 O -0.120363 0.525487 8.427973 -0.077386 0.001092 0.001092 4 O -0.120096 0.484348 -0.077386 8.500048 0.002364 0.002364 5 H 0.373830 -0.021219 0.001092 0.002364 0.481388 -0.021539 6 H 0.373830 -0.021219 0.001092 0.002364 -0.021539 0.481388 7 Cl 0.149094 -0.045212 0.011459 0.003928 -0.043871 -0.043871 7 1 C 0.149094 2 C -0.045212 3 O 0.011459 4 O 0.003928 5 H -0.043871 6 H -0.043871 7 Cl 17.144313 Mulliken charges: 1 1 C -0.468958 2 C 0.753813 3 O -0.769355 4 O -0.795569 5 H 0.227955 6 H 0.227955 7 Cl -0.175840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013049 2 C 0.753813 3 O -0.769355 4 O -0.795569 7 Cl -0.175840 Electronic spatial extent (au): = 568.1256 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7550 Y= -4.7524 Z= 0.0000 Tot= 6.7228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7203 YY= -43.8760 ZZ= -35.6552 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9698 YY= 1.8745 ZZ= 10.0952 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.4016 YYY= -13.3829 ZZZ= 0.0000 XYY= 4.0203 XXY= 4.1608 XXZ= 0.0000 XZZ= -1.7950 YZZ= -0.8465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.6498 YYYY= -187.4500 ZZZZ= -39.9841 XXXY= 40.2790 XXXZ= 0.0000 YYYX= 47.9350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.1854 XXZZ= -91.2624 YYZZ= -32.9377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9623 N-N= 2.027289063416D+02 E-N=-2.045086573133D+03 KE= 6.853788981501D+02 Symmetry A' KE= 6.298877192882D+02 Symmetry A" KE= 5.549117886182D+01 B after Tr= -0.000412 0.000000 -0.000391 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 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 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Cl,1,B6,2,A5,3,D4,0 Variables: B1=1.55051764 B2=1.25560295 B3=1.26464352 B4=1.09049967 B5=1.09049967 B6=1.80002763 A1=119.60289383 A2=110.76879238 A3=109.46227628 A4=109.46227628 A5=115.56931266 D1=180. D2=120.64011662 D3=-120.64011662 D4=0. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H2Cl1O2(1-)\ZDANOVSKAIA\2 4-Mar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\Chloroacetate\\-1,1\C,0.0000087981,0.0000000128,-0.000049 0478\C,0.0003299509,0.0000000016,1.5504685545\O,1.0921674683,0.0000000 049,2.1704924228\O,-1.1820428064,-0.0000000101,1.9991531906\H,-0.52407 70942,-0.8846393769,-0.3632798938\H,-0.5240771068,0.8846394002,-0.3632 79881\Cl,1.6235876482,0.0000000299,-0.7772820814\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-686.2375144\MP2=-686.9796917\RMSD=8.601e-09\RMSF=1 .595e-05\Dipole=0.177247,0.,-2.3997123\PG=CS [SG(C2Cl1O2),X(H2)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 25.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 20:35:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.chk" ------------- Chloroacetate ------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000855219,0.0000000129,0.0000357891 C,0,0.0002356309,0.0000000017,1.5505533914 O,0,1.0920731483,0.000000005,2.1705772598 O,0,-1.1821371264,-0.00000001,1.9992380275 H,0,-0.5241714142,-0.8846393768,-0.3631950568 H,0,-0.5241714268,0.8846394003,-0.3631950441 Cl,0,1.6234933282,0.00000003,-0.7771972444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5505 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.8 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2556 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.2646 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.4623 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.4623 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 115.5693 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.4314 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 106.8375 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 106.8375 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6029 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7688 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 129.6283 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 120.6401 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -59.3599 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -120.6401 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 59.3599 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.000086 0.000000 0.000036 2 6 0 0.000236 0.000000 1.550553 3 8 0 1.092073 0.000000 2.170577 4 8 0 -1.182137 0.000000 1.999238 5 1 0 -0.524171 -0.884639 -0.363195 6 1 0 -0.524171 0.884639 -0.363195 7 17 0 1.623493 0.000000 -0.777197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550518 0.000000 3 O 2.429827 1.255603 0.000000 4 O 2.322511 1.264644 2.280655 0.000000 5 H 1.090500 2.172561 3.132864 2.607028 0.000000 6 H 1.090500 2.172561 3.132864 2.607028 1.769279 7 Cl 1.800028 2.837849 2.995293 3.947171 2.359332 6 7 6 H 0.000000 7 Cl 2.359332 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 -0.821950 0.000000 2 6 0 -1.036692 0.331036 0.000000 3 8 0 -0.639588 1.522189 0.000000 4 8 0 -2.215820 -0.126107 0.000000 5 1 0 -0.146729 -1.442492 0.884639 6 1 0 -0.146729 -1.442492 -0.884639 7 17 0 1.726875 -0.314011 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4144743 2.3929762 1.9697939 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 83 basis functions, 172 primitive gaussians, 83 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 202.7289063416 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 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 -0.821950 0.000000 2 C 2 1.9255 1.100 -1.036692 0.331036 0.000000 3 O 3 1.7500 1.100 -0.639588 1.522189 0.000000 4 O 4 1.7500 1.100 -2.215820 -0.126107 0.000000 5 H 5 1.4430 1.100 -0.146729 -1.442492 0.884639 6 H 6 1.4430 1.100 -0.146729 -1.442492 -0.884639 7 Cl 7 1.9735 1.100 1.726875 -0.314011 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 5.80D-03 NBF= 60 23 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 60 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/351618/Gau-5884.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') Keep R1 ints in memory in symmetry-blocked form, NReq=9927230. 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= 2354988. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 753 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 9.87D-13 for 657 643. Error on total polarization charges = 0.00684 SCF Done: E(RHF) = -686.237514408 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0013 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 83 NBasis= 83 NAE= 24 NBE= 24 NFC= 9 NFV= 0 NROrb= 74 NOA= 15 NOB= 15 NVA= 59 NVB= 59 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 2477292 words. Estimated scratch disk usage= 16190539 words. Actual scratch disk usage= 15474251 words. JobTyp=1 Pass 1: I= 10 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207048760D-01 E2= -0.1012628823D+00 alpha-beta T2 = 0.1691456895D+00 E2= -0.5396514782D+00 beta-beta T2 = 0.3207048760D-01 E2= -0.1012628823D+00 ANorm= 0.1110534405D+01 E2 = -0.7421772428D+00 EUMP2 = -0.68697969165061D+03 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=9319232. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 5.90D-15 4.17D-09 XBig12= 1.15D+01 1.65D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.90D-15 4.17D-09 XBig12= 7.13D-01 2.01D-01. 21 vectors produced by pass 2 Test12= 5.90D-15 4.17D-09 XBig12= 2.45D-02 3.30D-02. 21 vectors produced by pass 3 Test12= 5.90D-15 4.17D-09 XBig12= 3.68D-04 3.55D-03. 21 vectors produced by pass 4 Test12= 5.90D-15 4.17D-09 XBig12= 4.84D-06 3.79D-04. 21 vectors produced by pass 5 Test12= 5.90D-15 4.17D-09 XBig12= 2.82D-08 3.73D-05. 21 vectors produced by pass 6 Test12= 5.90D-15 4.17D-09 XBig12= 1.58D-10 1.97D-06. 7 vectors produced by pass 7 Test12= 5.90D-15 4.17D-09 XBig12= 7.82D-13 1.55D-07. 3 vectors produced by pass 8 Test12= 5.90D-15 4.17D-09 XBig12= 4.35D-15 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 157 with 24 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 4010112 In DefCFB: NBatch= 1 ICI= 24 ICA= 59 LFMax= 20 Large arrays: LIAPS= 39019296 LIARS= 15631224 words. Semi-Direct transformation. ModeAB= 4 MOrb= 24 LenV= 33275321 LASXX= 5329110 LTotXX= 5329110 LenRXX= 10886286 LTotAB= 5557176 MaxLAS= 6800688 LenRXY= 0 NonZer= 16215396 LenScr= 25100288 LnRSAI= 6800688 LnScr1= 10981376 LExtra= 0 Total= 53768638 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 24. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3207048760D-01 E2= -0.1012628823D+00 alpha-beta T2 = 0.1691456895D+00 E2= -0.5396514782D+00 beta-beta T2 = 0.3207048760D-01 E2= -0.1012628823D+00 ANorm= 0.1570532817D+01 E2 = -0.7421772428D+00 EUMP2 = -0.68697969165061D+03 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. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.20D-03 Max=1.44D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.59D-04 Max=9.00D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-04 Max=1.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=1.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.59D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.49D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.55D-07 Max=4.20D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.04D-08 Max=7.16D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.63D-08 Max=7.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=1.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.54D-09 Max=2.67D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.57D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=7.28D-11 Max=8.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. 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=F DoGrad=F 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. R2 and R3 integrals will be kept in memory, NReq= 12975682. DD1Dir will call FoFMem 1 times, MxPair= 600 NAB= 300 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -104.80335 -20.47987 -20.47509 -11.32689 -11.27480 Alpha occ. eigenvalues -- -10.53721 -8.00652 -8.00356 -8.00349 -1.34605 Alpha occ. eigenvalues -- -1.24639 -1.11469 -0.91834 -0.69947 -0.62106 Alpha occ. eigenvalues -- -0.61052 -0.58535 -0.52851 -0.51277 -0.44250 Alpha occ. eigenvalues -- -0.42873 -0.38861 -0.37486 -0.37308 Alpha virt. eigenvalues -- 0.21663 0.23960 0.27802 0.34432 0.42938 Alpha virt. eigenvalues -- 0.51092 0.54238 0.59203 0.65208 0.66518 Alpha virt. eigenvalues -- 0.72792 0.78012 0.81344 0.85797 0.86107 Alpha virt. eigenvalues -- 0.90501 0.96588 1.04770 1.11645 1.13211 Alpha virt. eigenvalues -- 1.15249 1.18137 1.19419 1.21505 1.25620 Alpha virt. eigenvalues -- 1.27668 1.30497 1.32506 1.40083 1.42337 Alpha virt. eigenvalues -- 1.42784 1.58997 1.74163 1.79095 1.81964 Alpha virt. eigenvalues -- 1.97330 2.08259 2.11174 2.12679 2.17540 Alpha virt. eigenvalues -- 2.20951 2.25197 2.29498 2.34298 2.43226 Alpha virt. eigenvalues -- 2.51243 2.57798 2.78519 2.81140 3.09487 Alpha virt. eigenvalues -- 3.19145 3.28414 3.34336 3.51127 4.28822 Alpha virt. eigenvalues -- 4.50764 4.62431 4.75531 4.87383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.522809 0.289853 -0.120363 -0.120096 0.373830 0.373830 2 C 0.289853 4.034148 0.525487 0.484348 -0.021219 -0.021219 3 O -0.120363 0.525487 8.427973 -0.077386 0.001092 0.001092 4 O -0.120096 0.484348 -0.077386 8.500048 0.002364 0.002364 5 H 0.373830 -0.021219 0.001092 0.002364 0.481388 -0.021539 6 H 0.373830 -0.021219 0.001092 0.002364 -0.021539 0.481388 7 Cl 0.149094 -0.045212 0.011459 0.003928 -0.043871 -0.043871 7 1 C 0.149094 2 C -0.045212 3 O 0.011459 4 O 0.003928 5 H -0.043871 6 H -0.043871 7 Cl 17.144313 Mulliken charges: 1 1 C -0.468958 2 C 0.753813 3 O -0.769355 4 O -0.795569 5 H 0.227955 6 H 0.227955 7 Cl -0.175840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013049 2 C 0.753813 3 O -0.769355 4 O -0.795569 7 Cl -0.175840 APT charges: 1 1 C 0.360317 2 C 1.343647 3 O -1.034047 4 O -1.141988 5 H -0.026238 6 H -0.026238 7 Cl -0.475453 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.307840 2 C 1.343647 3 O -1.034047 4 O -1.141988 7 Cl -0.475453 Electronic spatial extent (au): = 568.1256 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7550 Y= -4.7524 Z= 0.0000 Tot= 6.7228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7203 YY= -43.8760 ZZ= -35.6552 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9698 YY= 1.8745 ZZ= 10.0952 XY= 2.6136 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.4016 YYY= -13.3829 ZZZ= 0.0000 XYY= 4.0203 XXY= 4.1608 XXZ= 0.0000 XZZ= -1.7950 YZZ= -0.8465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.6498 YYYY= -187.4500 ZZZZ= -39.9841 XXXY= 40.2790 XXXZ= 0.0000 YYYX= 47.9350 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.1854 XXZZ= -91.2624 YYZZ= -32.9377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9623 N-N= 2.027289063416D+02 E-N=-2.045086573235D+03 KE= 6.853788982499D+02 Symmetry A' KE= 6.298877193733D+02 Symmetry A" KE= 5.549117887659D+01 Exact polarizability: 59.165 6.967 42.576 0.000 0.000 27.612 Approx polarizability: 38.769 6.265 30.682 0.000 0.000 22.502 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0029 0.0041 0.0052 6.3140 14.7984 26.8456 Low frequencies --- 69.6729 227.1350 420.9548 Diagonal vibrational polarizability: 14.2430280 7.8564460 65.4926990 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 -- 69.6298 227.0758 420.9484 Red. masses -- 3.4180 14.9561 15.2717 Frc consts -- 0.0098 0.4544 1.5944 IR Inten -- 11.6569 1.1123 1.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 -0.03 -0.31 0.00 -0.03 0.08 0.00 2 6 0.00 0.00 0.02 0.12 -0.22 0.00 0.35 0.14 0.00 3 8 0.00 0.00 0.14 0.55 -0.36 0.00 0.03 0.27 0.00 4 8 0.00 0.00 -0.23 -0.03 0.19 0.00 0.57 -0.37 0.00 5 1 0.11 0.32 0.55 0.06 -0.32 0.01 -0.26 0.14 0.00 6 1 -0.11 -0.32 0.55 0.06 -0.32 -0.01 -0.26 0.14 0.00 7 17 0.00 0.00 -0.10 -0.27 0.28 0.00 -0.37 -0.04 0.00 4 5 6 A" A' A' Frequencies -- 571.4311 668.4837 777.3429 Red. masses -- 2.4775 7.7026 7.0048 Frc consts -- 0.4766 2.0280 2.4939 IR Inten -- 6.2604 60.9091 132.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.22 0.43 0.00 0.50 0.38 0.00 2 6 0.00 0.00 0.30 -0.19 0.07 0.00 0.01 -0.13 0.00 3 8 0.00 0.00 -0.10 0.35 -0.11 0.00 -0.04 -0.14 0.00 4 8 0.00 0.00 -0.11 -0.11 -0.31 0.00 -0.07 0.10 0.00 5 1 0.10 -0.59 -0.29 -0.24 0.43 -0.01 0.41 0.29 -0.07 6 1 -0.10 0.59 -0.29 -0.24 0.43 0.01 0.41 0.29 0.07 7 17 0.00 0.00 -0.02 0.05 -0.01 0.00 -0.15 -0.08 0.00 7 8 9 A' A" A" Frequencies -- 919.3221 982.6937 1216.3715 Red. masses -- 6.4895 2.2123 1.0657 Frc consts -- 3.2315 1.2588 0.9290 IR Inten -- 18.8367 8.9590 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.24 0.00 0.00 0.00 0.21 0.00 0.00 0.00 2 6 -0.23 0.23 0.00 0.00 0.00 -0.24 0.00 0.00 0.07 3 8 0.18 0.26 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 4 8 -0.19 -0.19 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 5 1 0.43 -0.31 -0.02 -0.25 -0.57 -0.24 -0.69 0.13 -0.01 6 1 0.43 -0.31 0.02 0.25 0.57 -0.24 0.69 -0.13 -0.01 7 17 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 10 11 12 A' A' A' Frequencies -- 1313.3570 1406.9356 1503.4838 Red. masses -- 1.2719 9.7001 1.0836 Frc consts -- 1.2926 11.3130 1.4432 IR Inten -- 94.4581 296.0162 25.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.00 -0.15 0.09 0.00 -0.01 -0.08 0.00 2 6 -0.04 0.02 0.00 0.49 -0.41 0.00 0.00 0.01 0.00 3 8 -0.01 -0.02 0.00 0.06 0.34 0.00 0.00 -0.01 0.00 4 8 0.06 0.01 0.00 -0.36 -0.09 0.00 0.00 0.00 0.00 5 1 0.67 -0.19 -0.04 0.39 -0.02 -0.01 0.19 0.53 0.43 6 1 0.67 -0.19 0.04 0.39 -0.02 0.01 0.19 0.53 -0.43 7 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A' A' A" Frequencies -- 1766.6566 3162.3768 3232.6554 Red. masses -- 11.8942 1.0581 1.1098 Frc consts -- 21.8721 6.2348 6.8331 IR Inten -- 603.2972 25.0232 9.2167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.07 0.00 0.00 0.00 0.10 2 6 0.54 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.12 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.28 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 -0.15 -0.09 -0.09 -0.38 0.59 0.09 0.40 -0.57 6 1 0.11 -0.15 0.09 -0.09 -0.38 -0.59 -0.09 -0.40 -0.57 7 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 17 and mass 34.96885 Molecular mass: 92.97433 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 173.291628 754.182670 916.208151 X 0.977113 0.212722 0.000000 Y -0.212722 0.977113 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49982 0.11484 0.09454 Rotational constants (GHZ): 10.41447 2.39298 1.96979 Zero-point vibrational energy 109092.0 (Joules/Mol) 26.07362 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.18 326.71 605.65 822.16 961.80 (Kelvin) 1118.42 1322.70 1413.88 1750.09 1889.63 2024.26 2163.18 2541.82 4549.95 4651.06 Zero-point correction= 0.041551 (Hartree/Particle) Thermal correction to Energy= 0.046504 Thermal correction to Enthalpy= 0.047448 Thermal correction to Gibbs Free Energy= 0.012222 Sum of electronic and zero-point Energies= -686.938141 Sum of electronic and thermal Energies= -686.933188 Sum of electronic and thermal Enthalpies= -686.932243 Sum of electronic and thermal Free Energies= -686.967470 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.182 15.240 74.141 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.501 Rotational 0.889 2.981 26.285 Vibrational 27.404 9.279 8.355 Vibration 1 0.598 1.969 4.164 Vibration 2 0.651 1.800 1.902 Vibration 3 0.783 1.425 0.889 Vibration 4 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.239043D-05 -5.621525 -12.944039 Total V=0 0.309422D+14 13.490551 31.063141 Vib (Bot) 0.547652D-18 -18.261495 -42.048646 Vib (Bot) 1 0.296214D+01 0.471605 1.085911 Vib (Bot) 2 0.868472D+00 -0.061244 -0.141020 Vib (Bot) 3 0.416826D+00 -0.380046 -0.875087 Vib (Bot) 4 0.268952D+00 -0.570324 -1.313221 Vib (V=0) 0.708893D+01 0.850580 1.958534 Vib (V=0) 1 0.350404D+01 0.544569 1.253917 Vib (V=0) 2 0.150212D+01 0.176704 0.406877 Vib (V=0) 3 0.115096D+01 0.061059 0.140593 Vib (V=0) 4 0.106775D+01 0.028468 0.065550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352371D+08 7.547000 17.377609 Rotational 0.123871D+06 5.092971 11.726998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035807 0.000000000 -0.000010903 2 6 -0.000052175 0.000000000 -0.000014735 3 8 -0.000005001 0.000000000 0.000011187 4 8 0.000000327 0.000000000 0.000000267 5 1 0.000006398 0.000001455 -0.000005407 6 1 0.000006398 -0.000001455 -0.000005407 7 17 0.000008246 0.000000000 0.000024997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052175 RMS 0.000015929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032851 RMS 0.000010173 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 --- 0.00139 0.06243 0.07143 0.08406 0.12304 Eigenvalues --- 0.13865 0.19454 0.20761 0.23276 0.26461 Eigenvalues --- 0.35590 0.36005 0.36385 0.61372 0.76663 Angle between quadratic step and forces= 26.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.16D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93005 0.00000 0.00000 0.00001 0.00001 2.93007 R2 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R3 2.06075 0.00000 0.00000 0.00001 0.00001 2.06075 R4 3.40156 -0.00001 0.00000 -0.00010 -0.00010 3.40146 R5 2.37275 0.00001 0.00000 0.00003 0.00003 2.37278 R6 2.38983 -0.00001 0.00000 -0.00003 -0.00003 2.38980 A1 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A2 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A3 2.01707 -0.00001 0.00000 -0.00003 -0.00003 2.01703 A4 1.89248 0.00000 0.00000 -0.00006 -0.00006 1.89243 A5 1.86467 0.00001 0.00000 0.00005 0.00005 1.86472 A6 1.86467 0.00001 0.00000 0.00005 0.00005 1.86472 A7 2.08746 -0.00002 0.00000 -0.00011 -0.00011 2.08735 A8 1.93328 0.00003 0.00000 0.00015 0.00015 1.93343 A9 2.26244 -0.00001 0.00000 -0.00004 -0.00004 2.26240 D1 2.10557 0.00000 0.00000 0.00004 0.00004 2.10561 D2 -1.03603 0.00000 0.00000 0.00004 0.00004 -1.03599 D3 -2.10557 0.00000 0.00000 -0.00004 -0.00004 -2.10561 D4 1.03603 0.00000 0.00000 -0.00004 -0.00004 1.03599 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.395601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5505 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.8 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2556 -DE/DX = 0.0 ! ! R6 R(2,4) 1.2646 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4623 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4623 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.5693 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4314 -DE/DX = 0.0 ! ! A5 A(5,1,7) 106.8375 -DE/DX = 0.0 ! ! A6 A(6,1,7) 106.8375 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6029 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7688 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.6283 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.6401 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -59.3599 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -120.6401 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 59.3599 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C2H2Cl1O2(1-)\ZDANOVSKAIA\2 4-Mar-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC) /6-31G(d) Freq\\Chloroacetate\\-1,1\C,-0.0000855219,0.0000000129,0.000 0357891\C,0.0002356309,0.0000000017,1.5505533914\O,1.0920731483,0.0000 00005,2.1705772598\O,-1.1821371264,-0.00000001,1.9992380275\H,-0.52417 14142,-0.8846393768,-0.3631950568\H,-0.5241714268,0.8846394003,-0.3631 950441\Cl,1.6234933282,0.00000003,-0.7771972444\\Version=EM64L-G09RevD .01\State=1-A'\HF=-686.2375144\MP2=-686.9796917\RMSD=1.907e-09\RMSF=1. 593e-05\ZeroPoint=0.041551\Thermal=0.0465041\Dipole=0.1772473,0.,-2.39 97123\DipoleDeriv=0.9333282,0.,-0.5921431,0.,0.2312541,0.,-0.3628998,0 .,-0.0836329,2.0327031,0.,0.1995898,0.,0.1718727,0.,-0.1495336,0.,1.82 63653,-1.4230945,0.,-0.2538473,0.,-0.5259941,0.,-0.4366946,0.,-1.15305 11,-1.6630442,0.,0.1968442,0.,-0.5818726,0.,0.5837752,0.,-1.1810462,-0 .0870867,-0.0771202,0.0484663,-0.0757065,-0.0110392,-0.0636125,0.04672 22,-0.0326833,0.0194113,-0.0870867,0.0771202,0.0484663,0.0757065,-0.01 10392,0.0636125,0.0467222,0.0326833,0.0194113,-0.7057191,0.,0.3526237, 0.,-0.2731819,0.,0.2719084,0.,-0.4474578\Polar=58.673848,0.0000003,27. 6119164,-7.5132464,-0.0000002,43.0678049\PG=CS [SG(C2Cl1O2),X(H2)]\NIm ag=0\\0.41685183,0.,0.58676391,0.07811245,0.,0.41389272,-0.05045170,0. ,-0.01505953,1.00697813,0.,-0.09360874,0.,0.,0.23675795,-0.00088116,0. ,-0.14932528,0.05772266,0.,0.57030180,-0.01540904,0.,-0.01487301,-0.45 107906,0.,-0.21143432,0.55419200,0.,0.02261420,0.,0.,-0.07343824,0.,0. ,0.02550339,-0.03843730,0.,-0.03272640,-0.20685291,0.,-0.23538697,0.24 950988,0.,0.24407223,-0.01909153,0.,0.02206204,-0.48053795,0.,0.159970 95,-0.09555742,0.,-0.00088615,0.59273025,0.,0.01947401,0.,0.,-0.077761 93,0.,0.,0.02626685,0.,0.,0.02925915,0.03054199,0.,-0.02490713,0.16580 509,0.,-0.17379027,-0.02353741,0.,0.03851806,-0.18857222,0.,0.17230281 ,-0.10650809,-0.11280683,-0.05027563,-0.00213921,-0.00449652,-0.000523 64,0.00075070,0.00116546,-0.00089342,0.00105830,0.00188997,0.00189865, 0.12169564,-0.11129536,-0.24841889,-0.07934573,0.00005073,0.00416349,0 .00326269,0.00069607,-0.00075235,0.00018710,0.00103130,0.00040941,-0.0 0017859,0.11829773,0.25888728,-0.04901513,-0.08648250,-0.08012111,-0.0 1550692,-0.02808066,-0.00621508,-0.00093363,0.00339421,-0.00572529,0.0 0091063,0.00403522,0.00083340,0.04428068,0.08603681,0.08562809,-0.1065 0810,0.11280683,-0.05027563,-0.00213921,0.00449652,-0.00052364,0.00075 070,-0.00116546,-0.00089342,0.00105830,-0.00188997,0.00189865,0.009737 04,-0.01370553,0.00497205,0.12169564,0.11129537,-0.24841889,0.07934572 ,-0.00005073,0.00416349,-0.00326269,-0.00069607,-0.00075235,-0.0001871 0,-0.00103130,0.00040941,0.00017859,0.01370553,-0.02025847,0.01061150, -0.11829774,0.25888728,-0.04901513,0.08648250,-0.08012111,-0.01550692, 0.02808066,-0.00621508,-0.00093363,-0.00339421,-0.00572529,0.00091063, -0.00403522,0.00083340,0.00497205,-0.01061150,0.00505714,0.04428068,-0 .08603680,0.08562809,-0.11888338,0.,0.03030932,-0.02063100,0.,-0.00433 085,0.00635211,0.,-0.00154668,0.00034004,0.,0.01196525,-0.02459437,0.0 0492506,0.01529233,-0.02459437,-0.00492507,0.01529233,0.18201099,0.,-0 .03840559,0.,0.,-0.00027602,0.,0.,0.00055850,0.,0.,0.00194310,0.,-0.01 775535,0.00596953,0.01048542,0.01775535,0.00596953,-0.01048542,0.,0.02 424095,0.02869430,0.,-0.04669169,0.02939853,0.,0.00063088,0.00220213,0 .,-0.00302635,0.00560411,0.,-0.01379026,0.00054132,0.00064922,0.000542 86,0.00054132,-0.00064922,0.00054286,-0.06698170,0.,0.06179169\\-0.000 03581,0.,0.00001090,0.00005218,0.,0.00001473,0.00000500,0.,-0.00001119 ,-0.00000033,0.,-0.00000027,-0.00000640,-0.00000146,0.00000541,-0.0000 0640,0.00000146,0.00000541,-0.00000825,0.,-0.00002500\\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 1 minutes 55.3 seconds. File lengths (MBytes): RWF= 500 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 20:37:40 2019.