Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/370569/Gau-2287756.inp" -scrdir="/scratch/webmo-1704971/370569/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2287757. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Mar-2026 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- H3O(+1) H2O ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 0.9818 B2 0.9818 B3 0.9818 A1 112.44054 A2 112.44054 D1 128.12665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9818 estimate D2E/DX2 ! ! R2 R(1,3) 0.9818 estimate D2E/DX2 ! ! R3 R(1,4) 0.9818 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.4405 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.4405 estimate D2E/DX2 ! ! A3 A(3,1,4) 112.4405 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -128.1267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 0.981801 3 1 0 0.907456 0.000000 -0.374778 4 1 0 -0.560265 -0.713848 -0.374778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981801 0.000000 3 H 0.981801 1.632110 0.000000 4 H 0.981801 1.632110 1.632110 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.075189 2 1 0 0.000000 0.942299 -0.200504 3 1 0 -0.816055 -0.471149 -0.200504 4 1 0 0.816055 -0.471149 -0.200504 --------------------------------------------------------------------- Rotational constants (GHZ): 329.1120047 329.1120047 188.2492901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9083513359 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.075189 2 H 2 1.4430 1.100 0.000000 0.942299 -0.200504 3 H 3 1.4430 1.100 -0.816055 -0.471149 -0.200504 4 H 4 1.4430 1.100 0.816055 -0.471149 -0.200504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.51D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1984905. 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= 554700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 260 189. Iteration 1 A^-1*A deviation from unit magnitude is 2.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-16 for 306 71. Error on total polarization charges = -0.00037 SCF Done: E(RB3LYP) = -76.8552192198 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.32160 -1.21435 -0.70186 -0.70186 -0.51000 Alpha virt. eigenvalues -- -0.04080 0.05433 0.05434 0.11757 0.13545 Alpha virt. eigenvalues -- 0.13549 0.20181 0.40803 0.40998 0.40998 Alpha virt. eigenvalues -- 0.78547 0.78548 0.85632 0.95464 0.95464 Alpha virt. eigenvalues -- 1.14953 1.40620 1.44799 1.52731 1.52732 Alpha virt. eigenvalues -- 1.69096 1.69097 1.89065 2.21322 2.21323 Alpha virt. eigenvalues -- 2.21526 2.49664 2.49665 2.75291 2.75292 Alpha virt. eigenvalues -- 2.82007 4.88381 5.65025 5.65025 6.66582 Alpha virt. eigenvalues -- 6.74236 6.74236 6.93754 6.93754 49.67922 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.201819 0.337961 0.337961 0.337961 2 H 0.337961 0.276554 -0.009875 -0.009875 3 H 0.337961 -0.009875 0.276554 -0.009875 4 H 0.337961 -0.009875 -0.009875 0.276554 Mulliken charges: 1 1 O -0.215703 2 H 0.405234 3 H 0.405234 4 H 0.405234 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5199 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.5967 Tot= 1.5967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4989 YY= -2.4989 ZZ= -6.3208 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2740 YY= 1.2740 ZZ= -2.5479 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.7722 ZZZ= -0.7553 XYY= 0.0000 XXY= -1.7722 XXZ= -0.9686 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9686 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2301 YYYY= -3.2301 ZZZZ= -5.2732 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.4218 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1.0767 XXZZ= -1.7193 YYZZ= -1.7193 XXYZ= 0.4218 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.390835133586D+01 E-N=-2.049829509578D+02 KE= 7.648279904493D+01 Symmetry A' KE= 7.252977372243D+01 Symmetry A" KE= 3.953025322503D+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 -0.001453161 0.002987798 -0.000842459 2 1 0.001023840 -0.002105086 -0.004046584 3 1 -0.003105057 -0.002055951 0.002444521 4 1 0.003534378 0.001173239 0.002444521 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046584 RMS 0.002471350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045144 RMS 0.003049697 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 R3 A1 A2 R1 0.51037 R2 0.00000 0.51037 R3 0.00000 0.00000 0.51037 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01269 ITU= 0 Eigenvalues --- 0.04668 0.16000 0.16000 0.51037 0.51037 Eigenvalues --- 0.51037 RFO step: Lambda=-4.51348447D-04 EMin= 4.66822426D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02122395 RMS(Int)= 0.00100013 Iteration 2 RMS(Cart)= 0.00050519 RMS(Int)= 0.00084761 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00084761 ClnCor: largest displacement from symmetrization is 1.10D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85534 -0.00405 0.00000 -0.00792 -0.00768 1.84765 R2 1.85534 -0.00380 0.00000 -0.00745 -0.00768 1.84765 R3 1.85534 -0.00380 0.00000 -0.00745 -0.00768 1.84765 A1 1.96246 -0.00016 0.00000 -0.02266 -0.02556 1.93690 A2 1.96246 -0.00200 0.00000 -0.02586 -0.02556 1.93690 A3 1.96246 -0.00187 0.00000 -0.02501 -0.02556 1.93690 D1 -2.23623 0.00350 0.00000 0.07435 0.07396 -2.16227 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.030803 0.001800 NO RMS Displacement 0.021505 0.001200 NO Predicted change in Energy=-2.150349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007928 0.016300 -0.005303 2 1 0 0.004106 -0.008442 0.972046 3 1 0 0.900006 -0.008442 -0.367259 4 1 0 -0.549025 -0.713200 -0.367259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.977737 0.000000 3 H 0.977737 1.611328 0.000000 4 H 0.977737 1.611328 1.611328 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.082050 2 1 0 0.000000 0.930300 -0.218799 3 1 0 -0.805664 -0.465150 -0.218799 4 1 0 0.805664 -0.465150 -0.218799 --------------------------------------------------------------------- Rotational constants (GHZ): 328.4888686 328.4888686 193.1364945 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9746744824 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.082050 2 H 2 1.4430 1.100 0.000000 0.930300 -0.218799 3 H 3 1.4430 1.100 -0.805664 -0.465150 -0.218799 4 H 4 1.4430 1.100 0.805664 -0.465150 -0.218799 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.29D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1985189. 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= 565068. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-15 for 316 1. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 7.77D-16 for 183 150. Error on total polarization charges = -0.00043 SCF Done: E(RB3LYP) = -76.8555096773 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0045 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 -0.001443831 0.002968616 -0.000833904 2 1 0.000372594 -0.000766079 0.000891169 3 1 0.001225628 -0.000765672 -0.000028632 4 1 -0.000154391 -0.001436865 -0.000028632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968616 RMS 0.001200385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225705 RMS 0.000941952 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= -2.90D-04 DEPred=-2.15D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 5.0454D-01 2.6164D-01 Trust test= 1.35D+00 RLast= 8.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54950 R2 0.03912 0.54947 R3 0.03912 0.03911 0.54947 A1 -0.03321 -0.03321 -0.03321 0.12468 A2 -0.01671 -0.01672 -0.01672 -0.03517 0.12878 A3 -0.01689 -0.01689 -0.01689 -0.03517 -0.03126 D1 -0.02507 -0.02506 -0.02506 0.00781 0.00024 A3 D1 A3 0.12870 D1 0.00032 0.02589 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03039 0.15690 0.16000 0.51037 0.51037 Eigenvalues --- 0.62774 RFO step: Lambda=-3.91175392D-05 EMin= 3.03900721D-02 Quartic linear search produced a step of 0.24732. Iteration 1 RMS(Cart)= 0.00897541 RMS(Int)= 0.00042405 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00039996 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039996 ClnCor: largest displacement from symmetrization is 6.44D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84765 0.00092 -0.00190 0.00342 0.00158 1.84924 R2 1.84765 0.00116 -0.00190 0.00389 0.00158 1.84924 R3 1.84765 0.00116 -0.00190 0.00389 0.00158 1.84924 A1 1.93690 -0.00011 -0.00632 -0.00560 -0.01313 1.92377 A2 1.93690 -0.00081 -0.00632 -0.00701 -0.01313 1.92377 A3 1.93690 -0.00069 -0.00632 -0.00625 -0.01313 1.92377 D1 -2.16227 0.00123 0.01829 0.01677 0.03485 -2.12742 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.015936 0.001800 NO RMS Displacement 0.009102 0.001200 NO Predicted change in Energy=-3.935633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012029 0.024733 -0.008047 2 1 0 0.005891 -0.012112 0.969670 3 1 0 0.898491 -0.012112 -0.364702 4 1 0 -0.545203 -0.714274 -0.364702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.978575 0.000000 3 H 0.978575 1.605392 0.000000 4 H 0.978575 1.605392 1.605392 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.085601 2 1 0 0.000000 0.926874 -0.228269 3 1 0 -0.802696 -0.463437 -0.228269 4 1 0 0.802696 -0.463437 -0.228269 --------------------------------------------------------------------- Rotational constants (GHZ): 326.2133694 326.2133694 194.5672368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9671902822 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.085601 2 H 2 1.4430 1.100 0.000000 0.926874 -0.228269 3 H 3 1.4430 1.100 -0.802696 -0.463437 -0.228269 4 H 4 1.4430 1.100 0.802696 -0.463437 -0.228269 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.21D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1985331. 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= 570288. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-15 for 416 216. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 9.78D-16 for 390 4. Error on total polarization charges = -0.00041 SCF Done: E(RB3LYP) = -76.8555527024 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0045 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 -0.000521733 0.001072718 -0.000223997 2 1 0.000051782 -0.000106467 0.000775187 3 1 0.000982061 -0.000119769 -0.000275595 4 1 -0.000512110 -0.000846482 -0.000275595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072718 RMS 0.000591433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013690 RMS 0.000623862 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.30D-05 DEPred=-3.94D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.0454D-01 1.2514D-01 Trust test= 1.09D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54890 R2 0.03837 0.54857 R3 0.03837 0.03821 0.54857 A1 -0.02993 -0.02992 -0.02992 0.12028 A2 -0.00545 -0.00564 -0.00564 -0.04290 0.12366 A3 -0.00577 -0.00596 -0.00596 -0.04286 -0.03649 D1 -0.04010 -0.03975 -0.03975 0.01504 -0.00198 A3 D1 A3 0.12337 D1 -0.00165 0.04035 ITU= 1 1 0 Eigenvalues --- 0.03129 0.15702 0.16001 0.51037 0.51037 Eigenvalues --- 0.62776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.85096793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21700 -0.21700 Iteration 1 RMS(Cart)= 0.00187197 RMS(Int)= 0.00005084 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00005026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005026 ClnCor: largest displacement from symmetrization is 6.98D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84924 0.00079 0.00034 0.00115 0.00143 1.85066 R2 1.84924 0.00101 0.00034 0.00159 0.00143 1.85066 R3 1.84924 0.00101 0.00034 0.00159 0.00143 1.85066 A1 1.92377 -0.00004 -0.00285 -0.00011 -0.00290 1.92086 A2 1.92377 -0.00014 -0.00285 -0.00017 -0.00290 1.92086 A3 1.92377 -0.00002 -0.00285 0.00052 -0.00290 1.92086 D1 -2.12742 0.00016 0.00756 -0.00010 0.00745 -2.11997 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.003665 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-3.243546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012973 0.026673 -0.008678 2 1 0 0.006237 -0.012823 0.969666 3 1 0 0.898620 -0.012823 -0.364381 4 1 0 -0.544722 -0.714815 -0.364381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979329 0.000000 3 H 0.979329 1.605001 0.000000 4 H 0.979329 1.605001 1.605001 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.086420 2 1 0 0.000000 0.926648 -0.230454 3 1 0 -0.802500 -0.463324 -0.230454 4 1 0 0.802500 -0.463324 -0.230454 --------------------------------------------------------------------- Rotational constants (GHZ): 325.3341459 325.3341459 194.6621487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9574363544 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.086420 2 H 2 1.4430 1.100 0.000000 0.926648 -0.230454 3 H 3 1.4430 1.100 -0.802500 -0.463324 -0.230454 4 H 4 1.4430 1.100 0.802500 -0.463324 -0.230454 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.20D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1985331. 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= 570288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 9.31D-16 for 149 96. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-16 for 368 207. Error on total polarization charges = -0.00040 SCF Done: E(RB3LYP) = -76.8555563329 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0046 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 -0.000125987 0.000259037 0.000038516 2 1 -0.000020622 0.000042400 0.000227432 3 1 0.000440749 0.000027993 -0.000132974 4 1 -0.000294140 -0.000329431 -0.000132974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440749 RMS 0.000216767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452495 RMS 0.000261702 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.63D-06 DEPred=-3.24D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-03 DXNew= 5.0454D-01 2.7977D-02 Trust test= 1.12D+00 RLast= 9.33D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50746 R2 -0.00256 0.50816 R3 -0.00256 -0.00220 0.50816 A1 -0.01177 -0.01176 -0.01176 0.11676 A2 0.00189 0.00163 0.00163 -0.04569 0.12245 A3 0.00200 0.00174 0.00174 -0.04566 -0.03778 D1 -0.02472 -0.02423 -0.02423 0.01414 -0.00453 A3 D1 A3 0.12199 D1 -0.00407 0.04353 ITU= 1 1 1 0 Eigenvalues --- 0.03422 0.15748 0.16002 0.50534 0.51037 Eigenvalues --- 0.51042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.91511788D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72561 -0.91539 0.18979 Iteration 1 RMS(Cart)= 0.00072672 RMS(Int)= 0.00004564 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004564 ClnCor: largest displacement from symmetrization is 6.72D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85066 0.00023 0.00073 -0.00028 0.00038 1.85105 R2 1.85066 0.00045 0.00073 0.00014 0.00038 1.85105 R3 1.85066 0.00045 0.00073 0.00014 0.00038 1.85105 A1 1.92086 -0.00002 0.00039 -0.00020 0.00041 1.92127 A2 1.92086 0.00000 0.00039 -0.00017 0.00041 1.92127 A3 1.92086 0.00011 0.00039 0.00048 0.00041 1.92127 D1 -2.11997 -0.00005 -0.00121 0.00004 -0.00104 -2.12100 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-3.553496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012869 0.026460 -0.008609 2 1 0 0.006166 -0.012678 0.969956 3 1 0 0.898861 -0.012678 -0.364557 4 1 0 -0.544985 -0.714915 -0.364557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979532 0.000000 3 H 0.979532 1.605562 0.000000 4 H 0.979532 1.605562 1.605562 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.000000 0.086333 2 1 0 -0.000000 0.926972 -0.230221 3 1 0 -0.802781 -0.463486 -0.230221 4 1 0 0.802781 -0.463486 -0.230221 --------------------------------------------------------------------- Rotational constants (GHZ): 325.2520093 325.2520093 194.5261323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9544026165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 -0.000000 0.086333 2 H 2 1.4430 1.100 -0.000000 0.926972 -0.230221 3 H 3 1.4430 1.100 -0.802781 -0.463486 -0.230221 4 H 4 1.4430 1.100 0.802781 -0.463486 -0.230221 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.20D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1985331. 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= 570288. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 342 152. Iteration 1 A^-1*A deviation from unit magnitude is 2.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 182 99. Error on total polarization charges = -0.00040 SCF Done: E(RB3LYP) = -76.8555566369 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0046 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 -0.000083301 0.000171273 0.000067260 2 1 -0.000008844 0.000018183 0.000019394 3 1 0.000251714 0.000005289 -0.000043327 4 1 -0.000159569 -0.000194745 -0.000043327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251714 RMS 0.000119761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245046 RMS 0.000135367 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.04D-07 DEPred=-3.55D-07 R= 8.56D-01 Trust test= 8.56D-01 RLast= 1.42D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50154 R2 -0.00799 0.50322 R3 -0.00799 -0.00714 0.50322 A1 0.00195 0.00195 0.00195 0.11566 A2 0.00933 0.00915 0.00915 -0.04389 0.12443 A3 0.01006 0.00989 0.00989 -0.04390 -0.03572 D1 -0.01151 -0.01121 -0.01121 0.00899 -0.00489 A3 D1 A3 0.12414 D1 -0.00463 0.03514 ITU= 0 1 1 1 0 Eigenvalues --- 0.03355 0.15730 0.16001 0.48943 0.51037 Eigenvalues --- 0.51044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.96071201D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.48576 -0.36189 -0.12387 0.00000 Iteration 1 RMS(Cart)= 0.00033583 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 6.74D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85105 0.00003 0.00036 -0.00028 0.00001 1.85106 R2 1.85105 0.00025 0.00036 0.00014 0.00001 1.85106 R3 1.85105 0.00025 0.00036 0.00014 0.00001 1.85106 A1 1.92127 -0.00003 -0.00016 -0.00018 -0.00020 1.92107 A2 1.92127 -0.00003 -0.00016 -0.00019 -0.00020 1.92107 A3 1.92127 0.00008 -0.00016 0.00047 -0.00020 1.92107 D1 -2.12100 0.00000 0.00042 0.00004 0.00052 -2.12049 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.347164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9795 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9795 -DE/DX = 0.0002 ! ! R3 R(1,4) 0.9795 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 110.0807 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0807 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.0807 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -121.5246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012869 0.026460 -0.008609 2 1 0 0.006166 -0.012678 0.969956 3 1 0 0.898861 -0.012678 -0.364557 4 1 0 -0.544985 -0.714915 -0.364557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979532 0.000000 3 H 0.979532 1.605562 0.000000 4 H 0.979532 1.605562 1.605562 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.086333 2 1 0 -0.000000 0.926972 -0.230221 3 1 0 -0.802781 -0.463486 -0.230221 4 1 0 0.802781 -0.463486 -0.230221 --------------------------------------------------------------------- Rotational constants (GHZ): 325.2520093 325.2520093 194.5261323 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.32453 -1.22018 -0.70103 -0.70103 -0.51795 Alpha virt. eigenvalues -- -0.03990 0.05406 0.05406 0.11654 0.13606 Alpha virt. eigenvalues -- 0.13607 0.20834 0.40748 0.40749 0.41571 Alpha virt. eigenvalues -- 0.78815 0.78816 0.85060 0.94345 0.94346 Alpha virt. eigenvalues -- 1.15042 1.42379 1.43069 1.53912 1.53913 Alpha virt. eigenvalues -- 1.66916 1.66918 1.94899 2.20966 2.24231 Alpha virt. eigenvalues -- 2.24232 2.46073 2.46074 2.76623 2.76623 Alpha virt. eigenvalues -- 2.80588 4.92481 5.65168 5.65169 6.66255 Alpha virt. eigenvalues -- 6.75954 6.75954 6.91857 6.91857 49.67801 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.186287 0.339798 0.339798 0.339798 2 H 0.339798 0.279515 -0.010604 -0.010604 3 H 0.339798 -0.010604 0.279515 -0.010604 4 H 0.339798 -0.010604 -0.010604 0.279515 Mulliken charges: 1 1 O -0.205682 2 H 0.401894 3 H 0.401894 4 H 0.401894 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.4891 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8111 Tot= 1.8111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6289 YY= -2.6289 ZZ= -6.1787 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1833 YY= 1.1833 ZZ= -2.3665 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6742 ZZZ= -0.8784 XYY= 0.0000 XXY= -1.6742 XXZ= -1.0775 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0775 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.3595 YYYY= -3.3595 ZZZZ= -5.3237 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.4600 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1.1198 XXZZ= -1.6654 YYZZ= -1.6654 XXYZ= 0.4600 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.395440261654D+01 E-N=-2.050627973274D+02 KE= 7.650423062602D+01 Symmetry A' KE= 7.253479173029D+01 Symmetry A" KE= 3.969438895730D+00 B after Tr= 0.015479 -0.031826 0.010354 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 H,1,B3,2,A2,3,D1,0 Variables: B1=0.97953209 B2=0.97953209 B3=0.97953209 A1=110.08065228 A2=110.08065228 D1=121.52456232 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H3O1(1+)\ANZOVINO\25-Ma r-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\H3 O(+1) H2O\\1,1\O,-0.0128692037,0.0264599635,-0.008608589\H,0.00616619, -0.0126781087,0.9699561639\H,0.8988611456,-0.0126781087,-0.3645567484\ H,-0.5449853669,-0.7149147105,-0.3645567483\\Version=ES64L-G16RevC.01\ State=1-A1\HF=-76.8555566\RMSD=8.817e-09\RMSF=1.198e-04\Dipole=0.29911 25,-0.6149957,0.2000851\Quadrupole=0.4146645,-1.0862926,0.6716281,0.95 62043,-0.3110953,0.6396332\PG=C03V [C3(O1),3SGV(H1)]\\@ The archive entry for this job was punched. THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 25 16:13:14 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.chk" ----------- H3O(+1) H2O ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0128692037,0.0264599635,-0.008608589 H,0,0.00616619,-0.0126781087,0.9699561639 H,0,0.8988611456,-0.0126781087,-0.3645567484 H,0,-0.5449853669,-0.7149147105,-0.3645567483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9795 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9795 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9795 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0807 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0807 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.0807 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -121.5246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012869 0.026460 -0.008609 2 1 0 0.006166 -0.012678 0.969956 3 1 0 0.898861 -0.012678 -0.364557 4 1 0 -0.544985 -0.714915 -0.364557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979532 0.000000 3 H 0.979532 1.605562 0.000000 4 H 0.979532 1.605562 1.605562 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.086333 2 1 0 0.000000 0.926972 -0.230221 3 1 0 -0.802781 -0.463486 -0.230221 4 1 0 0.802781 -0.463486 -0.230221 --------------------------------------------------------------------- Rotational constants (GHZ): 325.2520093 325.2520093 194.5261323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9544026165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.086333 2 H 2 1.4430 1.100 0.000000 0.926972 -0.230221 3 H 3 1.4430 1.100 -0.802781 -0.463486 -0.230221 4 H 4 1.4430 1.100 0.802781 -0.463486 -0.230221 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.20D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370569/Gau-2287757.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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1985331. 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= 570288. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 346 242. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-16 for 181 116. Error on total polarization charges = -0.00040 SCF Done: E(RB3LYP) = -76.8555566369 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 45 NOA= 5 NOB= 5 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.11347205D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=2465147. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.22D-15 1.11D-08 XBig12= 2.28D+00 8.51D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.22D-15 1.11D-08 XBig12= 1.64D-01 1.71D-01. 9 vectors produced by pass 2 Test12= 2.22D-15 1.11D-08 XBig12= 7.56D-04 1.16D-02. 9 vectors produced by pass 3 Test12= 2.22D-15 1.11D-08 XBig12= 9.19D-07 3.92D-04. 9 vectors produced by pass 4 Test12= 2.22D-15 1.11D-08 XBig12= 9.04D-10 9.07D-06. 4 vectors produced by pass 5 Test12= 2.22D-15 1.11D-08 XBig12= 4.17D-13 2.35D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 6.36 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) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.32453 -1.22018 -0.70103 -0.70103 -0.51795 Alpha virt. eigenvalues -- -0.03990 0.05406 0.05406 0.11654 0.13606 Alpha virt. eigenvalues -- 0.13607 0.20834 0.40748 0.40749 0.41571 Alpha virt. eigenvalues -- 0.78815 0.78816 0.85060 0.94345 0.94346 Alpha virt. eigenvalues -- 1.15042 1.42379 1.43069 1.53912 1.53913 Alpha virt. eigenvalues -- 1.66916 1.66918 1.94899 2.20966 2.24231 Alpha virt. eigenvalues -- 2.24232 2.46073 2.46074 2.76623 2.76623 Alpha virt. eigenvalues -- 2.80588 4.92481 5.65168 5.65169 6.66255 Alpha virt. eigenvalues -- 6.75954 6.75954 6.91857 6.91857 49.67801 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.186287 0.339798 0.339798 0.339798 2 H 0.339798 0.279515 -0.010604 -0.010604 3 H 0.339798 -0.010604 0.279515 -0.010604 4 H 0.339798 -0.010604 -0.010604 0.279515 Mulliken charges: 1 1 O -0.205682 2 H 0.401894 3 H 0.401894 4 H 0.401894 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 APT charges: 1 1 O -0.448964 2 H 0.482405 3 H 0.482843 4 H 0.482843 Sum of APT charges = 0.99913 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.999127 Electronic spatial extent (au): = 18.4891 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8111 Tot= 1.8111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6289 YY= -2.6289 ZZ= -6.1787 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1833 YY= 1.1833 ZZ= -2.3665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.6742 ZZZ= -0.8784 XYY= 0.0000 XXY= -1.6742 XXZ= -1.0775 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.0775 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.3595 YYYY= -3.3595 ZZZZ= -5.3237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.4600 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1.1198 XXZZ= -1.6654 YYZZ= -1.6654 XXYZ= 0.4600 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.395440261654D+01 E-N=-2.050627973790D+02 KE= 7.650423064306D+01 Symmetry A' KE= 7.253479175709D+01 Symmetry A" KE= 3.969438885968D+00 Exact polarizability: 6.827 0.000 6.827 0.000 -0.000 5.432 Approx polarizability: 7.731 -0.000 7.731 -0.000 0.000 5.796 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 --- -222.7597 -59.8501 -2.3493 -0.2793 -0.2373 94.6096 Low frequencies --- 981.3862 1689.2386 1698.7942 Diagonal vibrational polarizability: 2.1159464 2.1265354 14.0174460 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 E E Frequencies -- 981.3610 1689.2370 1698.7707 Red. masses -- 1.1663 1.0638 1.0640 Frc consts -- 0.6618 1.7886 1.8090 IR Inten -- 497.3436 123.2580 123.5756 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.10 0.00 -0.06 0.00 -0.06 -0.00 0.00 2 1 0.00 0.18 0.54 -0.00 -0.13 -0.22 0.77 -0.00 -0.00 3 1 -0.16 -0.09 0.54 -0.39 0.55 0.11 0.10 -0.39 0.19 4 1 0.16 -0.09 0.54 0.39 0.55 0.11 0.10 0.39 -0.19 4 5 6 ?A ?A ?A Frequencies -- 3608.3415 3677.5598 3682.9868 Red. masses -- 1.0214 1.0856 1.0857 Frc consts -- 7.8357 8.6502 8.6772 IR Inten -- 60.0879 482.4571 485.6774 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.03 -0.00 -0.07 -0.00 -0.07 0.00 0.00 2 1 0.00 0.60 -0.17 -0.00 0.73 -0.25 -0.01 -0.00 0.00 3 1 -0.46 -0.26 -0.15 0.37 0.21 0.14 0.58 0.34 0.23 4 1 0.46 -0.26 -0.15 -0.37 0.21 0.14 0.58 -0.34 -0.23 ------------------- - 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 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 19.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.548747 5.548747 9.277629 X 0.067011 0.997752 -0.000000 Y 0.997752 -0.067011 -0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.60964 15.60964 9.33578 Rotational constants (GHZ): 325.25201 325.25201 194.52613 Zero-point vibrational energy 91743.1 (Joules/Mol) 21.92714 (Kcal/Mol) Vibrational temperatures: 1411.96 2430.44 2444.15 5191.60 5291.19 (Kelvin) 5299.00 Zero-point correction= 0.034943 (Hartree/Particle) Thermal correction to Energy= 0.037820 Thermal correction to Enthalpy= 0.038764 Thermal correction to Gibbs Free Energy= 0.016851 Sum of electronic and zero-point Energies= -76.820614 Sum of electronic and thermal Energies= -76.817737 Sum of electronic and thermal Enthalpies= -76.816793 Sum of electronic and thermal Free Energies= -76.838706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.732 6.435 46.120 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.771 Rotational 0.889 2.981 11.238 Vibrational 21.955 0.473 0.111 Q Log10(Q) Ln(Q) Total Bot 0.177509D-07 -7.750780 -17.846831 Total V=0 0.209858D+09 8.321925 19.161941 Vib (Bot) 0.853823D-16 -16.068632 -36.999393 Vib (V=0) 0.100942D+01 0.004073 0.009378 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.325998D+07 6.513214 14.997231 Rotational 0.637731D+02 1.804638 4.155332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000083301 0.000171273 0.000067261 2 1 -0.000008844 0.000018183 0.000019393 3 1 0.000251714 0.000005289 -0.000043327 4 1 -0.000159569 -0.000194745 -0.000043327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251714 RMS 0.000119761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245045 RMS 0.000135367 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 R3 A1 A2 R1 0.47963 R2 0.00371 0.48152 R3 0.00371 0.00393 0.48152 A1 0.00420 0.00452 -0.00609 0.05741 A2 0.01190 -0.00149 0.01362 -0.04389 0.11594 A3 -0.00014 0.01227 0.01381 -0.04333 -0.02435 D1 -0.01293 -0.01268 -0.01032 -0.01475 -0.00499 A3 D1 A3 0.11474 D1 -0.00492 0.02489 ITU= 0 Eigenvalues --- 0.03366 0.13693 0.13941 0.47698 0.47809 Eigenvalues --- 0.49057 Angle between quadratic step and forces= 37.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035152 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.19D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85105 0.00003 0.00000 0.00008 -0.00001 1.85104 R2 1.85105 0.00025 0.00000 0.00051 -0.00001 1.85104 R3 1.85105 0.00025 0.00000 0.00051 -0.00001 1.85104 A1 1.92127 -0.00003 0.00000 -0.00036 -0.00020 1.92106 A2 1.92127 -0.00003 0.00000 -0.00036 -0.00020 1.92106 A3 1.92127 0.00008 0.00000 0.00035 -0.00020 1.92106 D1 -2.12100 0.00000 0.00000 0.00047 0.00052 -2.12048 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.244475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9795 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9795 -DE/DX = 0.0002 ! ! R3 R(1,4) 0.9795 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 110.0807 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0807 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.0807 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -121.5246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.712546D+00 0.181111D+01 0.604122D+01 x 0.299112D+00 0.760268D+00 0.253598D+01 y -0.614996D+00 -0.156316D+01 -0.521415D+01 z 0.200085D+00 0.508566D+00 0.169639D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.636203D+01 0.942756D+00 0.104896D+01 aniso 0.139432D+01 0.206617D+00 0.229892D+00 xx 0.658120D+01 0.975234D+00 0.108509D+01 yx 0.505233D+00 0.748679D-01 0.833017D-01 yy 0.578814D+01 0.857714D+00 0.954335D+00 zx -0.164336D+00 -0.243522D-01 -0.270954D-01 zy 0.337887D+00 0.500697D-01 0.557100D-01 zz 0.671675D+01 0.995319D+00 0.110744D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 -0.00000000 -0.05793340 1 -0.76616393 1.57528547 0.54026799 1 1.74731920 -0.12412531 0.54026799 1 -0.98115527 -1.45116016 0.54026799 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.712546D+00 0.181111D+01 0.604122D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.712546D+00 0.181111D+01 0.604122D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.636203D+01 0.942756D+00 0.104896D+01 aniso 0.139432D+01 0.206617D+00 0.229892D+00 xx 0.682688D+01 0.101164D+01 0.112560D+01 yx 0.102737D-03 0.152240D-04 0.169390D-04 yy 0.682672D+01 0.101162D+01 0.112557D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.543248D+01 0.805011D+00 0.895696D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H3O1(1+)\ANZOVINO\25-Ma r-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\H3O(+1) H2O\\1,1\O,-0.0128692037,0.0264599635,-0.008608 589\H,0.00616619,-0.0126781087,0.9699561639\H,0.8988611456,-0.01267810 87,-0.3645567484\H,-0.5449853669,-0.7149147105,-0.3645567483\\Version= ES64L-G16RevC.01\State=1-A1\HF=-76.8555566\RMSD=5.605e-10\RMSF=1.198e- 04\ZeroPoint=0.0349431\Thermal=0.0378196\ETot=-76.817737\HTot=-76.8167 928\GTot=-76.8387059\Dipole=0.2991125,-0.6149957,0.2000851\DipoleDeriv =-0.4700381,-0.0474536,0.0150322,-0.0474536,-0.3955501,-0.0309072,0.01 52399,-0.0313344,-0.481305,0.4014269,-0.0288741,-0.0157544,-0.0288741, 0.4467507,0.0323921,-0.0131001,0.0269347,0.5990385,0.5609388,0.014049, -0.0784082,0.0189257,0.4468225,-0.0390009,-0.0813837,-0.0369433,0.4407 684,0.506337,0.06178,0.0790893,0.0569033,0.5014242,0.0376004,0.0793078 ,0.0412114,0.4407684\Polar=6.5812049,0.5052334,5.7881384,-0.1643365,0. 337887,6.7167452\Quadrupole=0.4146645,-1.0862925,0.6716281,0.9562043,- 0.3110953,0.6396332\PG=C03V [C3(O1),3SGV(H1)]\NImag=0\\0.63218096,0.19 245254,0.33008757,-0.06278189,0.12908387,0.68362941,-0.06229134,-0.022 83141,-0.02147355,0.05393683,-0.02283141,-0.02645279,0.04415108,0.0175 8655,0.02633117,-0.00123483,0.00253890,-0.45949977,0.00393663,-0.00809 398,0.47928582,-0.41076053,-0.00525528,0.14184247,0.00590996,0.0034055 2,0.00059786,0.42295086,0.03340560,-0.02581326,-0.03807937,-0.00082145 ,-0.00162834,0.00374106,-0.00238277,0.02544347,0.12149180,-0.02224856, -0.11200175,0.04131356,-0.00218520,-0.00993715,-0.14772260,0.01956101, 0.11182384,-0.15887744,-0.16428526,-0.05761875,0.00250017,0.00185473,- 0.00331202,-0.01834158,-0.03019271,-0.01495605,0.17465285,-0.20294614, -0.27769636,-0.13509035,0.00608169,0.00178145,0.00183944,0.00426547,0. 00200746,0.00487833,0.19249434,0.27374148,-0.05750749,-0.10930757,-0.1 1200175,-0.02378809,-0.03384837,-0.00993715,0.00539637,0.01477704,0.01 009610,0.07581659,0.12828267,0.11182384\\0.00008330,-0.00017127,-0.000 06726,0.00000884,-0.00001818,-0.00001939,-0.00025171,-0.00000529,0.000 04333,0.00015957,0.00019474,0.00004333\\\@ The archive entry for this job was punched. Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 25 16:13:25 2026.