Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350869/Gau-22272.inp" -scrdir="/scratch/webmo-13362/350869/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22273. 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 21-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; --------- Hydroxide --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.049999 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116667 2 1 0 0.000000 0.000000 -0.933333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 483.4937363 483.4937363 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.0318282941 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 O 1 1.7500 1.100 0.000000 0.000000 0.116667 2 H 2 1.4430 1.100 0.000000 0.000000 -0.933333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 7.06D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=3021491. 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= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 142 81. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 166 134. Error on total polarization charges = 0.00368 SCF Done: E(RHF) = -75.4571897073 A.U. after 10 cycles NFock= 10 Conv=0.91D-09 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6660730618D-02 E2= -0.2480684476D-01 alpha-beta T2 = 0.3878941219D-01 E2= -0.1392735001D+00 beta-beta T2 = 0.6660730618D-02 E2= -0.2480684476D-01 ANorm= 0.1025724560D+01 E2 = -0.1888871896D+00 EUMP2 = -0.75646076896982D+02 IDoAtm=11 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=1770939. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=6.89D-03 Max=3.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-03 Max=4.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.71D-04 Max=3.38D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.51D-05 Max=3.37D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.05D-06 Max=3.12D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-06 Max=6.98D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.86D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.08D-09 Max=1.05D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.56D-10 Max=9.95D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-11 Max=5.32D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.36416 -1.06492 -0.41708 -0.30376 -0.30376 Alpha virt. eigenvalues -- 0.31945 1.15663 1.19220 1.32095 1.32095 Alpha virt. eigenvalues -- 1.53198 2.23994 2.23994 2.28712 2.28712 Alpha virt. eigenvalues -- 2.83706 3.96141 Condensed to atoms (all electrons): 1 2 1 O 9.031209 0.183366 2 H 0.183366 0.602059 Mulliken charges: 1 1 O -1.214575 2 H 0.214575 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 20.4035 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5886 Tot= 1.5886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0772 YY= -8.0772 ZZ= -6.5820 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4984 YY= -0.4984 ZZ= 0.9968 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.7699 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1311 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1311 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.3157 YYYY= -6.3157 ZZZZ= -9.2250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1052 XXZZ= -2.7733 YYZZ= -2.7733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.031828294119D+00 E-N=-1.917009574234D+02 KE= 7.524829223983D+01 Symmetry A1 KE= 6.688106785025D+01 Symmetry A2 KE= 6.879203163513D-52 Symmetry B1 KE= 4.183612194788D+00 Symmetry B2 KE= 4.183612194788D+00 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 8 0.000000000 0.000000000 0.053979158 2 1 0.000000000 0.000000000 -0.053979158 ------------------------------------------------------------------- Cartesian Forces: Max 0.053979158 RMS 0.031164881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053979158 RMS 0.053979158 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.39877 ITU= 0 Eigenvalues --- 0.39877 RFO step: Lambda=-7.17769096D-03 EMin= 3.98767546D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09402507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.05398 0.00000 -0.13297 -0.13297 1.85124 Item Value Threshold Converged? Maximum Force 0.053979 0.000450 NO RMS Force 0.053979 0.000300 NO Maximum Displacement 0.066486 0.001800 NO RMS Displacement 0.094025 0.001200 NO Predicted change in Energy=-3.652301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.035183 2 1 0 0.000000 0.000000 1.014817 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108848 2 1 0 0.000000 0.000000 -0.870786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 555.4453539 555.4453539 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3214278992 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 O 1 1.7500 1.100 0.000000 0.000000 0.108848 2 H 2 1.4430 1.100 0.000000 0.000000 -0.870786 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 6.38D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/350869/Gau-22273.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3021549. 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= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 130 83. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 6.21D-15 for 306 134. Error on total polarization charges = 0.00328 SCF Done: E(RHF) = -75.4636052223 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6507903890D-02 E2= -0.2472384099D-01 alpha-beta T2 = 0.3683212395D-01 E2= -0.1372535450D+00 beta-beta T2 = 0.6507903890D-02 E2= -0.2472384099D-01 ANorm= 0.1024620872D+01 E2 = -0.1867012269D+00 EUMP2 = -0.75650306449204D+02 IDoAtm=11 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=1770969. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.92D-03 Max=2.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.98D-04 Max=2.30D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=1.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.71D-05 Max=2.25D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.67D-06 Max=3.58D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-06 Max=6.09D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.32D-08 Max=3.33D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.68D-09 Max=1.65D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.38D-10 Max=9.85D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-11 Max=5.21D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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 8 0.000000000 0.000000000 0.005392976 2 1 0.000000000 0.000000000 -0.005392976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005392976 RMS 0.003113636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005392976 RMS 0.005392976 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.23D-03 DEPred=-3.65D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 3.9891D-01 Trust test= 1.16D+00 RLast= 1.33D-01 DXMaxT set to 3.99D-01 The second derivative matrix: R1 R1 0.36539 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36539 RFO step: Lambda= 0.00000000D+00 EMin= 3.65387865D-01 Quartic linear search produced a step of 0.08545. Iteration 1 RMS(Cart)= 0.00803400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85124 -0.00539 -0.01136 0.00000 -0.01136 1.83988 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.005393 0.000300 NO Maximum Displacement 0.005681 0.001800 NO RMS Displacement 0.008034 0.001200 NO Predicted change in Energy=-3.768986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.038189 2 1 0 0.000000 0.000000 1.011811 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108180 2 1 0 0.000000 0.000000 -0.865441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 562.3266178 562.3266178 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3481140091 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 O 1 1.7500 1.100 0.000000 0.000000 0.108180 2 H 2 1.4430 1.100 0.000000 0.000000 -0.865441 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 6.32D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/350869/Gau-22273.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=3021549. 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= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 142 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 304 132. Error on total polarization charges = 0.00325 SCF Done: E(RHF) = -75.4638366165 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6493686911D-02 E2= -0.2471267448D-01 alpha-beta T2 = 0.3667387465D-01 E2= -0.1370750774D+00 beta-beta T2 = 0.6493686911D-02 E2= -0.2471267448D-01 ANorm= 0.1024529769D+01 E2 = -0.1865004264D+00 EUMP2 = -0.75650337042879D+02 IDoAtm=11 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=1770969. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.85D-03 Max=2.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.71D-04 Max=2.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=9.86D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.29D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.68D-06 Max=3.53D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-06 Max=5.99D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.33D-08 Max=3.38D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-09 Max=1.66D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.35D-10 Max=9.83D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-11 Max=5.18D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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 8 0.000000000 0.000000000 -0.000046839 2 1 0.000000000 0.000000000 0.000046839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046839 RMS 0.000027042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046839 RMS 0.000046839 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.06D-05 DEPred=-3.77D-05 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 6.7089D-01 3.4085D-02 Trust test= 8.12D-01 RLast= 1.14D-02 DXMaxT set to 3.99D-01 The second derivative matrix: R1 R1 0.47878 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.47878 RFO step: Lambda= 0.00000000D+00 EMin= 4.78781133D-01 Quartic linear search produced a step of -0.00843. Iteration 1 RMS(Cart)= 0.00006772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83988 0.00005 0.00010 0.00000 0.00010 1.83997 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.290081D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.038189 2 1 0 0.000000 0.000000 1.011811 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108180 2 1 0 0.000000 0.000000 -0.865441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 562.3266178 562.3266178 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.34880 -1.07959 -0.43146 -0.29932 -0.29932 Alpha virt. eigenvalues -- 0.33148 1.19996 1.22952 1.32688 1.32688 Alpha virt. eigenvalues -- 1.54103 2.23427 2.23427 2.28969 2.28969 Alpha virt. eigenvalues -- 2.95679 3.99342 Condensed to atoms (all electrons): 1 2 1 O 9.072832 0.194470 2 H 0.194470 0.538228 Mulliken charges: 1 1 O -1.267302 2 H 0.267302 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 19.6872 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7549 Tot= 1.7549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9885 YY= -7.9885 ZZ= -6.4557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5109 YY= -0.5109 ZZ= 1.0219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1458 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2566 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2566 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.1981 YYYY= -6.1981 ZZZZ= -8.0624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0660 XXZZ= -2.5330 YYZZ= -2.5330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.348114009052D+00 E-N=-1.924645682353D+02 KE= 7.536847287134D+01 Symmetry A1 KE= 6.706054958483D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.153961643257D+00 Symmetry B2 KE= 4.153961643257D+00 B after Tr= 0.000000 0.000000 -0.056130 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 Variables: B1=0.97362159 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\H1O1(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\Hydroxide\\-1,1\O,0.,0.,0.0381889527\H,0.,0.,1.0118105413\\Ver sion=EM64L-G09RevD.01\State=1-SG\HF=-75.4638366\MP2=-75.650337\RMSD=3. 711e-09\RMSF=2.704e-05\Dipole=0.,0.,0.6838512\PG=C*V [C*(H1O1)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 17:44:33 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-13362/350869/Gau-22273.chk" --------- Hydroxide --------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.0381889527 H,0,0.,0.,1.0118105413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9736 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 8 0 0.000000 0.000000 0.038189 2 1 0 0.000000 0.000000 1.011811 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108180 2 1 0 0.000000 0.000000 -0.865441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 562.3266178 562.3266178 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 32 primitive gaussians, 17 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3481140091 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 O 1 1.7500 1.100 0.000000 0.000000 0.108180 2 H 2 1.4430 1.100 0.000000 0.000000 -0.865441 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 6.32D-02 NBF= 10 1 3 3 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/350869/Gau-22273.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=3021549. 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= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 142 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-14 for 304 132. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.00325 SCF Done: E(RHF) = -75.4638366165 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 17 NBasis= 17 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 4260 words. Estimated scratch disk usage= 807340 words. Actual scratch disk usage= 807340 words. JobTyp=1 Pass 1: I= 2 to 5 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 = 0.6493686911D-02 E2= -0.2471267447D-01 alpha-beta T2 = 0.3667387464D-01 E2= -0.1370750774D+00 beta-beta T2 = 0.6493686911D-02 E2= -0.2471267447D-01 ANorm= 0.1024529769D+01 E2 = -0.1865004264D+00 EUMP2 = -0.75650337042869D+02 G2DrvN: will do 3 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=11 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=1770969. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 9. 6 vectors produced by pass 0 Test12= 6.67D-16 1.11D-08 XBig12= 1.78D+00 1.23D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.67D-16 1.11D-08 XBig12= 8.66D-02 1.60D-01. 6 vectors produced by pass 2 Test12= 6.67D-16 1.11D-08 XBig12= 2.05D-03 2.46D-02. 6 vectors produced by pass 3 Test12= 6.67D-16 1.11D-08 XBig12= 1.08D-05 1.41D-03. 6 vectors produced by pass 4 Test12= 6.67D-16 1.11D-08 XBig12= 2.19D-08 7.03D-05. 4 vectors produced by pass 5 Test12= 6.67D-16 1.11D-08 XBig12= 2.91D-11 2.98D-06. 1 vectors produced by pass 6 Test12= 6.67D-16 1.11D-08 XBig12= 6.83D-14 1.80D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 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 = 7200 In DefCFB: NBatch= 1 ICI= 5 ICA= 12 LFMax= 12 Large arrays: LIAPS= 69360 LIARS= 107100 words. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33390715 LASXX= 8875 LTotXX= 8875 LenRXX= 8875 LTotAB= 10575 MaxLAS= 13005 LenRXY= 13005 NonZer= 17750 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 807800 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6493686911D-02 E2= -0.2471267447D-01 alpha-beta T2 = 0.3667387464D-01 E2= -0.1370750774D+00 beta-beta T2 = 0.6493686911D-02 E2= -0.2471267447D-01 ANorm= 0.1448903895D+01 E2 = -0.1865004264D+00 EUMP2 = -0.75650337042869D+02 IDoAtm=11 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=5.85D-03 Max=2.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.71D-04 Max=2.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=9.86D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.29D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.68D-06 Max=3.53D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-06 Max=5.99D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.33D-08 Max=3.38D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-09 Max=1.66D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.35D-10 Max=9.83D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-11 Max=5.18D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 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 3 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= 843562. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.34880 -1.07959 -0.43146 -0.29932 -0.29932 Alpha virt. eigenvalues -- 0.33148 1.19996 1.22952 1.32688 1.32688 Alpha virt. eigenvalues -- 1.54103 2.23427 2.23427 2.28969 2.28969 Alpha virt. eigenvalues -- 2.95679 3.99342 Condensed to atoms (all electrons): 1 2 1 O 9.072832 0.194470 2 H 0.194470 0.538228 Mulliken charges: 1 1 O -1.267302 2 H 0.267302 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 APT charges: 1 1 O -1.032917 2 H 0.032917 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 19.6872 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7549 Tot= 1.7549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9885 YY= -7.9885 ZZ= -6.4557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5109 YY= -0.5109 ZZ= 1.0219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1458 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2566 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2566 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.1981 YYYY= -6.1981 ZZZZ= -8.0624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0660 XXZZ= -2.5330 YYZZ= -2.5330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.348114009052D+00 E-N=-1.924645682353D+02 KE= 7.536847287134D+01 Symmetry A1 KE= 6.706054958483D+01 Symmetry A2 KE= 1.375840632703D-51 Symmetry B1 KE= 4.153961643257D+00 Symmetry B2 KE= 4.153961643257D+00 Exact polarizability: 3.265 0.000 3.265 0.000 0.000 9.850 Approx polarizability: 2.506 0.000 2.506 0.000 0.000 6.740 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 --- -174.1604 -174.1604 -0.0010 -0.0010 -0.0007 3692.5531 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.2679175 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 SG Frequencies -- 3692.5531 Red. masses -- 1.0671 Frc consts -- 8.5725 IR Inten -- 135.7443 Atom AN X Y Z 1 8 0.00 0.00 0.06 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 3.209418 3.209418 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 26.98739 Rotational constant (GHZ): 562.326618 Zero-point vibrational energy 22086.4 (Joules/Mol) 5.27877 (Kcal/Mol) Vibrational temperatures: 5312.75 (Kelvin) Zero-point correction= 0.008412 (Hartree/Particle) Thermal correction to Energy= 0.010773 Thermal correction to Enthalpy= 0.011717 Thermal correction to Gibbs Free Energy= -0.007857 Sum of electronic and zero-point Energies= -75.641925 Sum of electronic and thermal Energies= -75.639564 Sum of electronic and thermal Enthalpies= -75.638620 Sum of electronic and thermal Free Energies= -75.658194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.760 4.968 41.198 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.437 Rotational 0.592 1.987 6.761 Vibrational 5.279 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.411289D+04 3.614147 8.321881 Total V=0 0.304444D+08 7.483508 17.231413 Vib (Bot) 0.135095D-03 -3.869360 -8.909532 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275571D+07 6.440234 14.829186 Rotational 0.110478D+02 1.043274 2.402227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000046839 2 1 0.000000000 0.000000000 0.000046839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046839 RMS 0.000027042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046839 RMS 0.000046839 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. The second derivative matrix: R1 R1 0.48921 ITU= 0 Eigenvalues --- 0.48921 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83988 0.00005 0.00000 0.00010 0.00010 1.83997 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.242250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\H1O1(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31 G(d) Freq\\Hydroxide\\-1,1\O,0.,0.,0.0381889527\H,0.,0.,1.0118105413\\ Version=EM64L-G09RevD.01\State=1-SG\HF=-75.4638366\MP2=-75.650337\RMSD =0.000e+00\RMSF=2.704e-05\ZeroPoint=0.0084123\Thermal=0.0107727\Dipole =0.,0.,0.6838512\DipoleDeriv=-1.2606808,0.,0.,0.,-1.2606808,0.,0.,0.,- 0.5773891,0.2606808,0.,0.,0.,0.2606808,0.,0.,0.,-0.4226109\Polar=3.264 9268,0.,3.2649268,0.,0.,9.8499873\PG=C*V [C*(H1O1)]\NImag=0\\-0.001088 27,0.,-0.00108827,0.,0.,0.48920750,0.00108827,0.,0.,-0.00108827,0.,0.0 0108827,0.,0.,-0.00108827,0.,0.,-0.48920750,0.,0.,0.48920750\\0.,0.,0. 00004684,0.,0.,-0.00004684\\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 9.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 17:44:42 2019.