Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384991/Gau-28245.inp" -scrdir="/scratch/webmo-1704971/384991/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28246. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature =383 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=383000/1,3; 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=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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; ----------------------- H2O water (toluene 383) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96319 B2 0.96319 A1 105.24328 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) 105.2433 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 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 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 0.116946 2 1 0 -0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7274297 427.9883558 281.8834453 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 9.1360895029 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. 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: 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.116946 2 H 2 1.4430 1.100 -0.000000 0.765394 -0.467784 3 H 3 1.4430 1.100 -0.000000 -0.765394 -0.467784 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.05D-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=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) (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=14136986. 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 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 257 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 274 46. Error on total polarization charges = 0.00415 SCF Done: E(RB3LYP) = -76.4630958725 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0033 ********************************************************************** 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 -- -19.13340 -1.02120 -0.54157 -0.40009 -0.32459 Alpha virt. eigenvalues -- 0.02569 0.10359 0.14438 0.14767 0.16992 Alpha virt. eigenvalues -- 0.20403 0.47561 0.49195 0.91915 0.93910 Alpha virt. eigenvalues -- 0.98865 1.13259 1.14181 1.26941 1.27042 Alpha virt. eigenvalues -- 1.64651 1.68714 1.70879 2.03920 2.03934 Alpha virt. eigenvalues -- 2.31025 2.39500 2.50244 2.84405 2.96331 Alpha virt. eigenvalues -- 4.92118 5.35260 5.83556 6.76376 6.78832 Alpha virt. eigenvalues -- 6.85643 6.91208 7.08811 49.83746 Condensed to atoms (all electrons): 1 2 3 1 O 7.944174 0.316352 0.316352 2 H 0.316352 0.416512 -0.021302 3 H 0.316352 -0.021302 0.416512 Mulliken charges: 1 1 O -0.576878 2 H 0.288439 3 H 0.288439 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0538 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.2021 Tot= 2.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8614 YY= -4.3671 ZZ= -6.4892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6222 YY= 1.8721 ZZ= -0.2499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6179 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4632 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4709 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7835 YYYY= -6.4164 ZZZZ= -8.0287 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6756 XXZZ= -2.6914 YYZZ= -2.0673 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.136089502885D+00 E-N=-1.991659729186D+02 KE= 7.621375898347D+01 Symmetry A1 KE= 6.801275786072D+01 Symmetry A2 KE= 4.784256001431D-34 Symmetry B1 KE= 4.517291029698D+00 Symmetry B2 KE= 3.683710093053D+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 -0.000958992 0.000000000 -0.000732631 2 1 0.000378641 -0.000000000 0.000498332 3 1 0.000580352 -0.000000000 0.000234299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958992 RMS 0.000498868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689190 RMS 0.000569108 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54793 R2 0.00000 0.54793 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.54793 0.54793 RFO step: Lambda=-3.87509457D-06 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00219522 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82017 0.00050 0.00000 0.00091 0.00091 1.82108 R2 1.82017 0.00050 0.00000 0.00091 0.00091 1.82108 A1 1.83684 -0.00069 0.00000 -0.00431 -0.00431 1.83253 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.002062 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-1.937547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001028 -0.000000 -0.000785 2 1 0 0.001048 -0.000000 0.962885 3 1 0 0.929284 0.000000 -0.252149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963672 0.000000 3 H 0.963672 1.529029 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 0.117334 2 1 0 -0.000000 0.764515 -0.469336 3 1 0 -0.000000 -0.764515 -0.469336 --------------------------------------------------------------------- Rotational constants (GHZ): 820.2753175 428.9733867 281.6703190 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 9.1320969874 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. 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: 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.117334 2 H 2 1.4430 1.100 -0.000000 0.764515 -0.469336 3 H 3 1.4430 1.100 -0.000000 -0.764515 -0.469336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.04D-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-1704971/384991/Gau-28246.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=14136986. 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 3.11D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 257 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 196 94. Error on total polarization charges = 0.00414 SCF Done: E(RB3LYP) = -76.4630980859 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0033 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 -0.000183994 0.000000000 -0.000140564 2 1 0.000037712 -0.000000000 0.000141339 3 1 0.000146282 -0.000000000 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183994 RMS 0.000103500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141420 RMS 0.000121984 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.21D-06 DEPred=-1.94D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-03 DXNew= 5.0454D-01 1.3486D-02 Trust test= 1.14D+00 RLast= 4.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.52216 R2 -0.02577 0.52216 A1 0.02195 0.02195 0.15346 ITU= 1 0 Eigenvalues --- 0.15067 0.49918 0.54793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.23486305D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14119 -0.14119 Iteration 1 RMS(Cart)= 0.00027283 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82108 0.00014 0.00013 0.00018 0.00031 1.82139 R2 1.82108 0.00014 0.00013 0.00018 0.00031 1.82139 A1 1.83253 -0.00007 -0.00061 0.00008 -0.00053 1.83200 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-6.174315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9637 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9637 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 104.9965 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001028 0.000000 -0.000785 2 1 0 0.001048 -0.000000 0.962885 3 1 0 0.929284 0.000000 -0.252149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963672 0.000000 3 H 0.963672 1.529029 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 0.117334 2 1 0 0.000000 0.764515 -0.469336 3 1 0 -0.000000 -0.764515 -0.469336 --------------------------------------------------------------------- Rotational constants (GHZ): 820.2753175 428.9733867 281.6703190 ********************************************************************** 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 -- -19.13355 -1.02116 -0.54093 -0.40050 -0.32459 Alpha virt. eigenvalues -- 0.02556 0.10349 0.14437 0.14766 0.16982 Alpha virt. eigenvalues -- 0.20432 0.47489 0.49194 0.91952 0.93921 Alpha virt. eigenvalues -- 0.98861 1.13086 1.14223 1.26852 1.27068 Alpha virt. eigenvalues -- 1.64792 1.68739 1.70784 2.03773 2.04046 Alpha virt. eigenvalues -- 2.31258 2.39000 2.50319 2.84258 2.96339 Alpha virt. eigenvalues -- 4.92109 5.35407 5.83176 6.76418 6.78790 Alpha virt. eigenvalues -- 6.85747 6.91165 7.08821 49.83676 Condensed to atoms (all electrons): 1 2 3 1 O 7.944788 0.315793 0.315793 2 H 0.315793 0.417226 -0.021206 3 H 0.315793 -0.021206 0.417226 Mulliken charges: 1 1 O -0.576375 2 H 0.288187 3 H 0.288187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.2066 Tot= 2.2066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8621 YY= -4.3770 ZZ= -6.4816 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6218 YY= 1.8632 ZZ= -0.2413 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6224 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4639 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4714 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7836 YYYY= -6.4285 ZZZZ= -8.0311 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6758 XXZZ= -2.6925 YYZZ= -2.0660 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.132096987415D+00 E-N=-1.991572355417D+02 KE= 7.621253761549D+01 Symmetry A1 KE= 6.801138872871D+01 Symmetry A2 KE= 8.028361165117D-35 Symmetry B1 KE= 4.517545820043D+00 Symmetry B2 KE= 3.683603066734D+00 B after Tr= 0.001360 0.000000 0.001039 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=0.9636724 B2=0.9636724 A1=104.99648517 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\12-May-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Tempe rature=383\\H2O water (toluene 383)\\0,1\O,-0.0010277606,0.,-0.0007851 675\H,0.0010476661,0.,0.9628850022\H,0.9292844061,0.,-0.2521489991\\Ve rsion=ES64L-G16RevC.01\State=1-A1\HF=-76.4630981\RMSD=3.790e-09\RMSF=1 .035e-04\Dipole=0.6898545,0.,0.5270209\Quadrupole=0.3972089,-1.2057979 ,0.808589,0.,-0.7548112,0.\PG=C02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 1 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 08:58:40 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=383000/1,3; 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-1704971/384991/Gau-28246.chk" ----------------------- H2O water (toluene 383) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0010277606,0.,-0.0007851675 H,0,0.0010476661,0.,0.9628850022 H,0,0.9292844061,0.,-0.2521489991 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9637 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9637 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.9965 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 -0.001028 0.000000 -0.000785 2 1 0 0.001048 -0.000000 0.962885 3 1 0 0.929284 0.000000 -0.252149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963672 0.000000 3 H 0.963672 1.529029 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 0.117334 2 1 0 -0.000000 0.764515 -0.469336 3 1 0 -0.000000 -0.764515 -0.469336 --------------------------------------------------------------------- Rotational constants (GHZ): 820.2753175 428.9733867 281.6703190 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 9.1320969874 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. 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: 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.117334 2 H 2 1.4430 1.100 -0.000000 0.764515 -0.469336 3 H 3 1.4430 1.100 -0.000000 -0.764515 -0.469336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.04D-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-1704971/384991/Gau-28246.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=14136986. 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 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 257 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 196 94. Error on total polarization charges = 0.00414 SCF Done: E(RB3LYP) = -76.4630980859 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.0033 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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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=14083759. 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= 3.74D+00 1.33D+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= 5.43D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 4.90D-03 2.47D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 1.22D-05 1.29D-03. 8 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 4.45D-08 6.75D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 4.92D-11 2.74D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 2.20D-14 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.34D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 7.92 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 -- -19.13355 -1.02116 -0.54093 -0.40050 -0.32459 Alpha virt. eigenvalues -- 0.02556 0.10349 0.14437 0.14766 0.16982 Alpha virt. eigenvalues -- 0.20432 0.47489 0.49194 0.91952 0.93921 Alpha virt. eigenvalues -- 0.98861 1.13086 1.14223 1.26852 1.27068 Alpha virt. eigenvalues -- 1.64792 1.68739 1.70784 2.03773 2.04046 Alpha virt. eigenvalues -- 2.31258 2.39000 2.50319 2.84258 2.96339 Alpha virt. eigenvalues -- 4.92109 5.35407 5.83176 6.76418 6.78790 Alpha virt. eigenvalues -- 6.85747 6.91165 7.08821 49.83676 Condensed to atoms (all electrons): 1 2 3 1 O 7.944788 0.315793 0.315793 2 H 0.315793 0.417226 -0.021206 3 H 0.315793 -0.021206 0.417226 Mulliken charges: 1 1 O -0.576375 2 H 0.288187 3 H 0.288187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.597571 2 H 0.298785 3 H 0.298785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.2066 Tot= 2.2066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8621 YY= -4.3770 ZZ= -6.4816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6218 YY= 1.8632 ZZ= -0.2413 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.6224 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4639 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4714 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7836 YYYY= -6.4285 ZZZZ= -8.0311 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6758 XXZZ= -2.6925 YYZZ= -2.0660 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.132096987416D+00 E-N=-1.991572355371D+02 KE= 7.621253761466D+01 Symmetry A1 KE= 6.801138871341D+01 Symmetry A2 KE= 1.922106346312D-33 Symmetry B1 KE= 4.517545827815D+00 Symmetry B2 KE= 3.683603073441D+00 Exact polarizability: 7.627 0.000 8.780 0.000 -0.000 7.341 Approx polarizability: 7.639 0.000 10.307 0.000 0.000 8.283 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 --- -141.5912 -96.7517 -61.7159 -0.0008 0.0013 0.0021 Low frequencies --- 1618.3622 3806.4068 3903.2499 Diagonal vibrational polarizability: 0.0000000 0.1416475 0.9746257 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 -- 1618.3622 3806.4068 3903.2493 Red. masses -- 1.0829 1.0449 1.0823 Frc consts -- 1.6711 8.9200 9.7156 IR Inten -- 92.2334 14.4975 80.1915 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 0.59 -0.39 -0.00 0.56 -0.43 3 1 0.00 -0.43 0.56 -0.00 -0.59 -0.39 0.00 0.56 0.43 ------------------- - Thermochemistry - ------------------- Temperature 383.000 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 -- 2.200165 4.207117 6.407282 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) 39.36701 20.58748 13.51804 Rotational constants (GHZ): 820.27532 428.97339 281.67032 Zero-point vibrational energy 55793.9 (Joules/Mol) 13.33507 (Kcal/Mol) Vibrational temperatures: 2328.46 5476.57 5615.91 (Kelvin) Zero-point correction= 0.021251 (Hartree/Particle) Thermal correction to Energy= 0.024906 Thermal correction to Enthalpy= 0.026119 Thermal correction to Gibbs Free Energy= -0.002636 Sum of electronic and zero-point Energies= -76.441847 Sum of electronic and thermal Energies= -76.438192 Sum of electronic and thermal Enthalpies= -76.436979 Sum of electronic and thermal Free Energies= -76.465734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.629 6.131 47.113 Electronic 0.000 0.000 0.000 Translational 1.142 2.981 35.852 Rotational 1.142 2.981 11.229 Vibrational 13.346 0.169 0.032 Q Log10(Q) Ln(Q) Total Bot 0.878981D+01 0.943979 2.173593 Total V=0 0.357412D+09 8.553169 19.694399 Vib (Bot) 0.246494D-07 -7.608194 -17.518514 Vib (V=0) 0.100230D+01 0.000996 0.002293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.561894D+07 6.749655 15.541654 Rotational 0.634627D+02 1.802518 4.150452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000183993 0.000000000 -0.000140563 2 1 0.000037712 0.000000000 0.000141339 3 1 0.000146281 -0.000000000 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183993 RMS 0.000103499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141420 RMS 0.000121983 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 0.53410 R2 -0.00444 0.53410 A1 0.02920 0.02920 0.15681 ITU= 0 Eigenvalues --- 0.15229 0.53418 0.53853 Angle between quadratic step and forces= 33.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027623 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82108 0.00014 0.00000 0.00030 0.00030 1.82137 R2 1.82108 0.00014 0.00000 0.00030 0.00030 1.82137 A1 1.83253 -0.00007 0.00000 -0.00055 -0.00055 1.83199 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-6.057271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9637 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9637 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 104.9965 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.868130D+00 0.220657D+01 0.736032D+01 x 0.689854D+00 0.175344D+01 0.584883D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.527021D+00 0.133955D+01 0.446827D+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 0.791597D+01 0.117303D+01 0.130517D+01 aniso 0.131948D+01 0.195527D+00 0.217553D+00 xx 0.787109D+01 0.116638D+01 0.129777D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.762731D+01 0.113025D+01 0.125757D+01 zx -0.694301D+00 -0.102885D+00 -0.114475D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.824950D+01 0.122245D+01 0.136016D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 -0.00000000 -0.00244410 1 -1.44472345 -0.00000000 1.10620161 1 1.44472345 0.00000000 1.10620161 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.868130D+00 0.220657D+01 0.736032D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.868130D+00 0.220657D+01 0.736032D+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 0.791597D+01 0.117303D+01 0.130517D+01 aniso 0.131948D+01 0.195527D+00 0.217553D+00 xx 0.877991D+01 0.130105D+01 0.144761D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.762731D+01 0.113025D+01 0.125757D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.734068D+01 0.108778D+01 0.121031D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\12-May-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O water (toluene 383)\\0,1\O,-0.0010277606,0.,-0.00078516 75\H,0.0010476661,0.,0.9628850022\H,0.9292844061,0.,-0.2521489991\\Ver sion=ES64L-G16RevC.01\State=1-A1\HF=-76.4630981\RMSD=2.947e-10\RMSF=1. 035e-04\ZeroPoint=0.0212508\Thermal=0.0249064\ETot=-76.4381917\HTot=-7 6.4369788\GTot=-76.4657344\Dipole=0.6898545,0.,0.5270209\DipoleDeriv=- 0.4849842,0.,0.0724558,0.,-0.7832539,0.,0.0724558,0.,-0.5244734,0.3074 295,0.,-0.0645898,0.,0.3916269,0.,-0.0432576,0.,0.1972993,0.1775547,0. ,-0.007866,0.,0.3916269,0.,-0.0291982,0.,0.3271741\Polar=7.8710944,0., 7.6273101,-0.6943011,0.,8.2494958\Quadrupole=0.3972089,-1.2057979,0.80 85889,0.,-0.7548112,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.53371606,0. ,-0.00025802,-0.11005439,0.,0.59369685,-0.04391553,0.,-0.03491524,0.04 681204,0.,0.00012901,0.,0.,-0.00024302,0.02346364,0.,-0.51979093,-0.01 515153,0.,0.53406580,-0.48980053,0.,0.14496964,-0.00289651,0.,-0.00831 210,0.49269704,0.,0.00012901,0.,0.,0.00011401,0.,0.,-0.00024302,0.0865 9075,0.,-0.07390593,0.05006678,0.,-0.01427488,-0.13665753,0.,0.0881808 0\\0.00018399,0.,0.00014056,-0.00003771,0.,-0.00014134,-0.00014628,0., 0.00000078\\\@ The archive entry for this job was punched. MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 1 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 08:58:46 2026.