Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402049/Gau-2728.inp" -scrdir="/scratch/webmo-13362/402049/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2729. 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 2-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne ctivity ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- H2O in MeOH ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.9632 B2 0.9632 A1 105.24034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 estimate D2E/DX2 ! ! R2 R(1,3) 0.9632 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.2403 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.963205 3 1 0 0.929331 0.000000 -0.253196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963205 0.000000 3 H 0.963205 1.530780 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116952 2 1 0 0.000000 0.765390 -0.467806 3 1 0 0.000000 -0.765390 -0.467806 --------------------------------------------------------------------- Rotational constants (GHZ): 825.6483487 427.9928267 281.8761680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1359651547 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (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= 3. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.116952 2 H 2 1.4430 1.100 0.000000 0.765390 -0.467806 3 H 3 1.4430 1.100 0.000000 -0.765390 -0.467806 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.32D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3374599. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 257 29. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 7.82D-16 for 332 154. Error on total polarization charges = 0.00652 SCF Done: E(RB3LYP) = -76.4668654827 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13442 -1.02174 -0.54154 -0.40314 -0.32728 Alpha virt. eigenvalues -- 0.03049 0.11067 0.13753 0.14325 0.16551 Alpha virt. eigenvalues -- 0.20387 0.47992 0.49731 0.91540 0.93829 Alpha virt. eigenvalues -- 0.98544 1.12930 1.14258 1.26655 1.26710 Alpha virt. eigenvalues -- 1.64874 1.68799 1.71143 2.03888 2.03982 Alpha virt. eigenvalues -- 2.31266 2.39584 2.50602 2.84598 2.96214 Alpha virt. eigenvalues -- 4.91896 5.35083 5.83522 6.76173 6.78640 Alpha virt. eigenvalues -- 6.85437 6.91042 7.08627 49.83634 Condensed to atoms (all electrons): 1 2 3 1 O 7.973599 0.317991 0.317991 2 H 0.317991 0.395523 -0.018304 3 H 0.317991 -0.018304 0.395523 Mulliken charges: 1 1 O -0.609580 2 H 0.304790 3 H 0.304790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3293 Tot= 2.3293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8902 YY= -4.3194 ZZ= -6.4876 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6578 YY= 1.9130 ZZ= -0.2552 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7890 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5137 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5652 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8700 YYYY= -6.2970 ZZZZ= -8.0387 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6770 XXZZ= -2.7090 YYZZ= -2.0359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.135965154727D+00 E-N=-1.991728314136D+02 KE= 7.620694265668D+01 Symmetry A1 KE= 6.800532948538D+01 Symmetry A2 KE= 1.492424996362D-34 Symmetry B1 KE= 4.502541686204D+00 Symmetry B2 KE= 3.699071485093D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002242228 0.000000000 -0.001713062 2 1 0.000840887 0.000000000 0.001223321 3 1 0.001401341 0.000000000 0.000489742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242228 RMS 0.001172337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530577 RMS 0.001333628 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 R2 A1 R1 0.54790 R2 0.00000 0.54790 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.54790 0.54790 RFO step: Lambda=-2.01044081D-05 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00483989 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.31D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82019 0.00122 0.00000 0.00223 0.00223 1.82243 R2 1.82019 0.00122 0.00000 0.00223 0.00223 1.82243 A1 1.83679 -0.00153 0.00000 -0.00956 -0.00956 1.82723 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.004849 0.001200 NO Predicted change in Energy=-1.005220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002318 0.000000 -0.001771 2 1 0 0.002294 0.000000 0.962605 3 1 0 0.929354 0.000000 -0.250825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964386 0.000000 3 H 0.964386 1.527040 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117827 2 1 0 0.000000 0.763520 -0.471307 3 1 0 0.000000 -0.763520 -0.471307 --------------------------------------------------------------------- Rotational constants (GHZ): 813.4297156 430.0917721 281.3376619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1260427246 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (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= 3. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.117827 2 H 2 1.4430 1.100 0.000000 0.763520 -0.471307 3 H 3 1.4430 1.100 0.000000 -0.763520 -0.471307 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.30D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/402049/Gau-2729.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3374599. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 258 119. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 6.33D-16 for 120 100. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -76.4668770253 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0035 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000417986 0.000000000 -0.000319341 2 1 0.000091486 0.000000000 0.000313476 3 1 0.000326500 0.000000000 0.000005865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417986 RMS 0.000233325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313910 RMS 0.000273235 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-05 DEPred=-1.01D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D-01 3.0218D-02 Trust test= 1.15D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.52172 R2 -0.02617 0.52172 A1 0.02060 0.02060 0.15249 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15003 0.49801 0.54790 RFO step: Lambda=-1.22730956D-07 EMin= 1.50034525D-01 Quartic linear search produced a step of 0.17293. Iteration 1 RMS(Cart)= 0.00063738 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82243 0.00031 0.00039 0.00030 0.00069 1.82311 R2 1.82243 0.00031 0.00039 0.00030 0.00069 1.82311 A1 1.82723 -0.00016 -0.00165 0.00040 -0.00126 1.82597 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000273 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-3.186655D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 -DE/DX = 0.0003 ! ! R2 R(1,3) 0.9644 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 104.6923 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002318 0.000000 -0.001771 2 1 0 0.002294 0.000000 0.962605 3 1 0 0.929354 0.000000 -0.250825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964386 0.000000 3 H 0.964386 1.527040 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117827 2 1 0 0.000000 0.763520 -0.471307 3 1 0 0.000000 -0.763520 -0.471307 --------------------------------------------------------------------- Rotational constants (GHZ): 813.4297156 430.0917721 281.3376619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13475 -1.02158 -0.54008 -0.40401 -0.32727 Alpha virt. eigenvalues -- 0.03022 0.11048 0.13745 0.14323 0.16521 Alpha virt. eigenvalues -- 0.20448 0.47829 0.49720 0.91624 0.93853 Alpha virt. eigenvalues -- 0.98536 1.12551 1.14350 1.26512 1.26719 Alpha virt. eigenvalues -- 1.65182 1.68849 1.70932 2.03555 2.04220 Alpha virt. eigenvalues -- 2.31779 2.38464 2.50772 2.84250 2.96212 Alpha virt. eigenvalues -- 4.91876 5.35396 5.82630 6.76269 6.78550 Alpha virt. eigenvalues -- 6.85662 6.90958 7.08659 49.83469 Condensed to atoms (all electrons): 1 2 3 1 O 7.974869 0.316955 0.316955 2 H 0.316955 0.396804 -0.018149 3 H 0.316955 -0.018149 0.396804 Mulliken charges: 1 1 O -0.608780 2 H 0.304390 3 H 0.304390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3403 Tot= 2.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8921 YY= -4.3411 ZZ= -6.4703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6576 YY= 1.8934 ZZ= -0.2358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5153 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5672 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8714 YYYY= -6.3243 ZZZZ= -8.0440 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6780 XXZZ= -2.7117 YYZZ= -2.0326 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.126042724627D+00 E-N=-1.991513347360D+02 KE= 7.620379827370D+01 Symmetry A1 KE= 6.800217634062D+01 Symmetry A2 KE=-2.955721143800D-19 Symmetry B1 KE= 4.503005400183D+00 Symmetry B2 KE= 3.698616532895D+00 B after Tr= 0.003066 0.000000 0.002343 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 H,1,B2,2,A1 Variables: B1=0.96438643 B2=0.96438643 A1=104.69231254 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\CESCHWARZ\02-Aug-2 019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geo m=Connectivity\\H2O in MeOH\\0,1\O,-0.0023179272,0.,-0.0017708965\H,0. 0022941864,0.,0.9626045017\H,0.9293543609,0.,-0.2508249625\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-76.466877\RMSD=9.213e-09\RMSF=2.333e-04\ Dipole=0.7316569,0.,0.5589859\Quadrupole=0.4081245,-1.2323728,0.824248 3,0.,-0.7636694,0.\PG=C02V [C2(O1),SGV(H2)]\\@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 14:55:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=3,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402049/Gau-2729.chk" ----------- H2O in MeOH ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.0023179272,0.,-0.0017708965 H,0,0.0022941864,0.,0.9626045017 H,0,0.9293543609,0.,-0.2508249625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.6923 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 -0.002318 0.000000 -0.001771 2 1 0 0.002294 0.000000 0.962605 3 1 0 0.929354 0.000000 -0.250825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964386 0.000000 3 H 0.964386 1.527040 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.117827 2 1 0 0.000000 0.763520 -0.471307 3 1 0 0.000000 -0.763520 -0.471307 --------------------------------------------------------------------- Rotational constants (GHZ): 813.4297156 430.0917721 281.3376619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1260427246 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (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= 3. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.117827 2 H 2 1.4430 1.100 0.000000 0.763520 -0.471307 3 H 3 1.4430 1.100 0.000000 -0.763520 -0.471307 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.30D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/402049/Gau-2729.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3374599. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 260 121. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 7.00D-16 for 335 309. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -76.4668770253 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 39 NOA= 5 NOB= 5 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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= 32.6130, EpsInf= 1.7657) 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=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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=2148506. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-15 1.11D-08 XBig12= 3.63D+00 1.31D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-15 1.11D-08 XBig12= 4.84D-01 2.71D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 4.10D-03 2.36D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 9.25D-06 1.04D-03. 8 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 2.85D-08 7.34D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 6.72D-11 3.54D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 6.00D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13475 -1.02158 -0.54008 -0.40401 -0.32727 Alpha virt. eigenvalues -- 0.03022 0.11048 0.13745 0.14323 0.16521 Alpha virt. eigenvalues -- 0.20448 0.47829 0.49720 0.91624 0.93853 Alpha virt. eigenvalues -- 0.98536 1.12551 1.14350 1.26512 1.26719 Alpha virt. eigenvalues -- 1.65182 1.68849 1.70932 2.03555 2.04220 Alpha virt. eigenvalues -- 2.31779 2.38464 2.50772 2.84250 2.96212 Alpha virt. eigenvalues -- 4.91876 5.35396 5.82630 6.76269 6.78550 Alpha virt. eigenvalues -- 6.85662 6.90958 7.08659 49.83469 Condensed to atoms (all electrons): 1 2 3 1 O 7.974869 0.316955 0.316955 2 H 0.316955 0.396804 -0.018149 3 H 0.316955 -0.018149 0.396804 Mulliken charges: 1 1 O -0.608780 2 H 0.304390 3 H 0.304390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.650782 2 H 0.325391 3 H 0.325391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3403 Tot= 2.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8921 YY= -4.3411 ZZ= -6.4703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6576 YY= 1.8934 ZZ= -0.2358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5153 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5672 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8714 YYYY= -6.3243 ZZZZ= -8.0440 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6780 XXZZ= -2.7117 YYZZ= -2.0326 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.126042724627D+00 E-N=-1.991513346437D+02 KE= 7.620379823479D+01 Symmetry A1 KE= 6.800217629970D+01 Symmetry A2 KE= 3.811570073319D-35 Symmetry B1 KE= 4.503005405051D+00 Symmetry B2 KE= 3.698616530040D+00 Exact polarizability: 8.201 0.000 9.135 0.000 0.000 7.698 Approx polarizability: 7.711 0.000 10.135 0.000 0.000 8.187 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -171.4592 -106.6105 -84.8469 -0.0015 -0.0014 0.0008 Low frequencies --- 1617.4366 3800.9252 3890.4552 Diagonal vibrational polarizability: 0.0000000 0.1866813 1.1452604 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 A1 A1 B2 Frequencies -- 1617.4366 3800.9252 3890.4543 Red. masses -- 1.0825 1.0453 1.0820 Frc consts -- 1.6685 8.8978 9.6493 IR Inten -- 106.8813 24.5864 104.9949 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.56 0.43 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.56 -0.43 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.218681 4.196177 6.414858 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 39.03842 20.64112 13.50206 Rotational constants (GHZ): 813.42972 430.09177 281.33766 Zero-point vibrational energy 55679.1 (Joules/Mol) 13.30762 (Kcal/Mol) Vibrational temperatures: 2327.13 5468.68 5597.49 (Kelvin) Zero-point correction= 0.021207 (Hartree/Particle) Thermal correction to Energy= 0.024043 Thermal correction to Enthalpy= 0.024987 Thermal correction to Gibbs Free Energy= 0.003556 Sum of electronic and zero-point Energies= -76.445670 Sum of electronic and thermal Energies= -76.442834 Sum of electronic and thermal Enthalpies= -76.441890 Sum of electronic and thermal Free Energies= -76.463321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.087 6.011 45.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.489 Vibrational 13.310 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.231348D-01 -1.635734 -3.766418 Total V=0 0.131464D+09 8.118808 18.694245 Vib (Bot) 0.176050D-09 -9.754365 -22.460255 Vib (V=0) 0.100041D+01 0.000177 0.000408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.437406D+02 1.640884 3.778276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000417985 0.000000000 -0.000319341 2 1 0.000091486 0.000000000 0.000313474 3 1 0.000326499 0.000000000 0.000005867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417985 RMS 0.000233324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000313908 RMS 0.000273234 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 R2 A1 R1 0.53159 R2 -0.00361 0.53159 A1 0.02874 0.02874 0.15697 ITU= 0 Eigenvalues --- 0.15257 0.53239 0.53520 Angle between quadratic step and forces= 33.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064847 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82243 0.00031 0.00000 0.00066 0.00066 1.82309 R2 1.82243 0.00031 0.00000 0.00066 0.00066 1.82309 A1 1.82723 -0.00016 0.00000 -0.00129 -0.00129 1.82594 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000273 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-3.142636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 -DE/DX = 0.0003 ! ! R2 R(1,3) 0.9644 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 104.6923 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\H2O1\CESCHWARZ\02-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2O in MeOH\\0,1\O,-0.0023179272,0.,-0.0017708965\H,0.0022 941864,0.,0.9626045017\H,0.9293543609,0.,-0.2508249625\\Version=EM64L- G09RevD.01\State=1-A1\HF=-76.466877\RMSD=7.867e-10\RMSF=2.333e-04\Zero Point=0.021207\Thermal=0.0240426\Dipole=0.7316569,0.,0.5589859\DipoleD eriv=-0.5417494,0.,0.0761143,0.,-0.8273713,0.,0.0761143,0.,-0.5832241, 0.3277576,0.,-0.0664614,0.,0.4136856,0.,-0.0406484,0.,0.2347291,0.2139 917,0.,-0.0096529,0.,0.4136856,0.,-0.0354659,0.,0.348495\Polar=8.22722 99,0.,8.2007438,-0.6932146,0.,8.6049628\PG=C02V [C2(O1),SGV(H2)]\NImag =0\\0.53223241,0.,-0.00048768,-0.10575724,0.,0.58985957,-0.04377638,0. ,-0.03640192,0.04649744,0.,0.00024384,0.,0.,-0.00033866,0.02100610,0., -0.51726961,-0.01363650,0.,0.53161579,-0.48845603,0.,0.14215916,-0.002 72105,0.,-0.00736960,0.49117708,0.,0.00024384,0.,0.,0.00009482,0.,0.,- 0.00033866,0.08475114,0.,-0.07258996,0.05003842,0.,-0.01434618,-0.1347 8956,0.,0.08693614\\0.00041799,0.,0.00031934,-0.00009149,0.,-0.0003134 7,-0.00032650,0.,-0.00000587\\\@ 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 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 14:55:41 2019.