Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237241/Gau-2855762.inp" -scrdir="/scratch/webmo-1704971/237241/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2855763. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 29-Mar-2025 ****************************************** -------------------------------------------------------- #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; ------------ HO(-1) (H2O) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 1.050000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.116667 2 1 0 0.000000 0.000000 -0.933333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 483.4932743 483.4932743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.0318263689 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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= 2. 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 0.116667 2 H 2 1.4430 1.100 0.000000 0.000000 -0.933333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 7.24D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1593738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.00D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 256 5. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 250 3. Error on total polarization charges = 0.02975 SCF Done: E(RB3LYP) = -75.9540436665 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.01182 -0.81745 -0.32892 -0.20151 -0.20151 Alpha virt. eigenvalues -- 0.06477 0.14939 0.15966 0.15966 0.19400 Alpha virt. eigenvalues -- 0.48883 1.04836 1.07219 1.07219 1.28199 Alpha virt. eigenvalues -- 1.28199 1.34029 1.58552 1.58552 1.75328 Alpha virt. eigenvalues -- 2.06950 2.06950 2.51904 2.82485 5.03756 Alpha virt. eigenvalues -- 5.03756 5.47856 6.82940 6.82940 6.90323 Alpha virt. eigenvalues -- 6.90323 7.12242 49.86904 Condensed to atoms (all electrons): 1 2 1 O 9.005246 0.204881 2 H 0.204881 0.584993 Mulliken charges: 1 1 O -1.210127 2 H 0.210127 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 24.4884 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0628 Tot= 2.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2896 YY= -10.2896 ZZ= -7.6514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8794 YY= -0.8794 ZZ= 1.7587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2800 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6172 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6172 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1693 YYYY= -15.1693 ZZZZ= -13.1631 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0564 XXZZ= -4.9851 YYZZ= -4.9851 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.031826368914D+00 E-N=-1.913729131910D+02 KE= 7.550068335270D+01 Symmetry A1 KE= 6.741637368158D+01 Symmetry A2 KE=-1.458035362944D-52 Symmetry B1 KE= 4.042154835558D+00 Symmetry B2 KE= 4.042154835558D+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 0.000000000 -0.000000000 0.062598218 2 1 -0.000000000 0.000000000 -0.062598218 ------------------------------------------------------------------- Cartesian Forces: Max 0.062598218 RMS 0.036141098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062598218 RMS 0.062598218 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.39877 ITU= 0 Eigenvalues --- 0.39877 RFO step: Lambda=-9.59572970D-03 EMin= 3.98766852D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10839295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.06260 0.00000 -0.15329 -0.15329 1.83092 Item Value Threshold Converged? Maximum Force 0.062598 0.000450 NO RMS Force 0.062598 0.000300 NO Maximum Displacement 0.076645 0.001800 NO RMS Displacement 0.108393 0.001200 NO Predicted change in Energy=-4.910605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.040559 2 1 0 0.000000 0.000000 1.009441 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107654 2 1 0 0.000000 0.000000 -0.861228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 567.8416560 567.8416560 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3693841263 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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= 2. 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 0.107654 2 H 2 1.4430 1.100 0.000000 0.000000 -0.861228 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.30D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237241/Gau-2855763.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) 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=1593738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 204 120. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 250 3. Error on total polarization charges = 0.02967 SCF Done: E(RB3LYP) = -75.9596022650 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000000000 -0.000000000 0.004143425 2 1 0.000000000 -0.000000000 -0.004143425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143425 RMS 0.002392208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004143425 RMS 0.004143425 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.56D-03 DEPred=-4.91D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5987D-01 Trust test= 1.13D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 The second derivative matrix: R1 R1 0.38133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38133 RFO step: Lambda= 0.00000000D+00 EMin= 3.81332743D-01 Quartic linear search produced a step of 0.05330. Iteration 1 RMS(Cart)= 0.00577773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83092 -0.00414 -0.00817 -0.00000 -0.00817 1.82275 Item Value Threshold Converged? Maximum Force 0.004143 0.000450 NO RMS Force 0.004143 0.000300 NO Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.005778 0.001200 NO Predicted change in Energy=-2.112599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.042721 2 1 0 0.000000 0.000000 1.007279 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107173 2 1 0 0.000000 0.000000 -0.857385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.9440585 572.9440585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3889710112 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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= 2. 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 0.107173 2 H 2 1.4430 1.100 0.000000 0.000000 -0.857385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.21D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237241/Gau-2855763.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1593738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 57 1. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 179 95. Error on total polarization charges = 0.02966 SCF Done: E(RB3LYP) = -75.9596191229 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0044 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 0.000000000 -0.000000000 -0.000038378 2 1 -0.000000000 0.000000000 0.000038378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038378 RMS 0.000022158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038378 RMS 0.000038378 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.69D-05 DEPred=-2.11D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-03 DXNew= 7.7341D-01 2.4513D-02 Trust test= 7.98D-01 RLast= 8.17D-03 DXMaxT set to 4.60D-01 The second derivative matrix: R1 R1 0.51179 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.51179 RFO step: Lambda= 0.00000000D+00 EMin= 5.11789299D-01 Quartic linear search produced a step of -0.00904. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82275 0.00004 0.00007 0.00000 0.00007 1.82282 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.438650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.042721 2 1 0 0.000000 0.000000 1.007279 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107173 2 1 0 0.000000 0.000000 -0.857385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.9440585 572.9440585 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.00206 -0.83567 -0.33656 -0.20196 -0.20196 Alpha virt. eigenvalues -- 0.07611 0.15002 0.16019 0.16019 0.19662 Alpha virt. eigenvalues -- 0.55279 1.02549 1.07536 1.07536 1.30113 Alpha virt. eigenvalues -- 1.30113 1.31991 1.58416 1.58416 1.79774 Alpha virt. eigenvalues -- 2.13861 2.13861 2.53300 2.94903 5.04292 Alpha virt. eigenvalues -- 5.04292 5.66414 6.83223 6.83223 6.90592 Alpha virt. eigenvalues -- 6.90592 7.09468 49.91147 Condensed to atoms (all electrons): 1 2 1 O 9.005045 0.213903 2 H 0.213903 0.567149 Mulliken charges: 1 1 O -1.218948 2 H 0.218948 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 23.8055 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1012 Tot= 2.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1937 YY= -10.1937 ZZ= -7.6596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8447 YY= -0.8447 ZZ= 1.6894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3869 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7030 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0359 YYYY= -15.0359 ZZZZ= -12.2207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0120 XXZZ= -4.7452 YYZZ= -4.7452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.388971011241D+00 E-N=-1.921722119975D+02 KE= 7.562563112120D+01 Symmetry A1 KE= 6.757097245670D+01 Symmetry A2 KE= 2.005395635836D-53 Symmetry B1 KE= 4.027329332247D+00 Symmetry B2 KE= 4.027329332247D+00 B after Tr= 0.000000 0.000000 -0.062791 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 Variables: B1=0.96455813 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H1O1(1-)\ESSELMAN\29-Ma r-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\HO (-1) (H2O)\\-1,1\O,0.,0.,0.0427209332\H,0.,0.,1.0072790668\\Version=ES 64L-G16RevC.01\State=1-SG\HF=-75.9596191\RMSD=5.762e-09\RMSF=2.216e-05 \Dipole=0.,0.,0.8266689\Quadrupole=-0.6280001,-0.6280001,1.2560001,0., 0.,0.\PG=C*V [C*(H1O1)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 7.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 29 18:34:04 2025. 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-1704971/237241/Gau-2855763.chk" ------------ HO(-1) (H2O) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0.0427209332 H,0,0.,0.,1.0072790668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 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 0.000000 0.000000 0.042721 2 1 0 0.000000 0.000000 1.007279 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107173 2 1 0 0.000000 0.000000 -0.857385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.9440585 572.9440585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3889710112 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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= 2. 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 0.107173 2 H 2 1.4430 1.100 0.000000 0.000000 -0.857385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.21D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237241/Gau-2855763.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1593738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 57 1. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 179 95. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.02966 SCF Done: E(RB3LYP) = -75.9596191229 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1922972. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.56D-15 1.11D-08 XBig12= 7.70D+00 2.31D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.56D-15 1.11D-08 XBig12= 1.15D+00 5.13D-01. 6 vectors produced by pass 2 Test12= 1.56D-15 1.11D-08 XBig12= 1.67D-02 5.71D-02. 6 vectors produced by pass 3 Test12= 1.56D-15 1.11D-08 XBig12= 1.49D-05 1.74D-03. 6 vectors produced by pass 4 Test12= 1.56D-15 1.11D-08 XBig12= 3.16D-08 6.77D-05. 4 vectors produced by pass 5 Test12= 1.56D-15 1.11D-08 XBig12= 1.01D-10 4.33D-06. 4 vectors produced by pass 6 Test12= 1.56D-15 1.11D-08 XBig12= 1.36D-13 1.37D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 13.61 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.00206 -0.83567 -0.33656 -0.20196 -0.20196 Alpha virt. eigenvalues -- 0.07611 0.15002 0.16019 0.16019 0.19662 Alpha virt. eigenvalues -- 0.55279 1.02549 1.07536 1.07536 1.30113 Alpha virt. eigenvalues -- 1.30113 1.31991 1.58416 1.58416 1.79774 Alpha virt. eigenvalues -- 2.13861 2.13861 2.53300 2.94903 5.04292 Alpha virt. eigenvalues -- 5.04292 5.66414 6.83223 6.83223 6.90592 Alpha virt. eigenvalues -- 6.90592 7.09468 49.91147 Condensed to atoms (all electrons): 1 2 1 O 9.005045 0.213903 2 H 0.213903 0.567149 Mulliken charges: 1 1 O -1.218948 2 H 0.218948 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 APT charges: 1 1 O -1.172599 2 H 0.172599 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 23.8055 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1012 Tot= 2.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1937 YY= -10.1937 ZZ= -7.6596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8447 YY= -0.8447 ZZ= 1.6894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3869 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7030 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0359 YYYY= -15.0359 ZZZZ= -12.2207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0120 XXZZ= -4.7452 YYZZ= -4.7452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.388971011241D+00 E-N=-1.921722119975D+02 KE= 7.562563112120D+01 Symmetry A1 KE= 6.757097245670D+01 Symmetry A2 KE=-1.353264763174D-52 Symmetry B1 KE= 4.027329332247D+00 Symmetry B2 KE= 4.027329332247D+00 Exact polarizability: 14.153 -0.000 14.153 -0.000 0.000 12.520 Approx polarizability: 11.786 -0.000 11.786 -0.000 -0.000 12.779 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 --- -166.4687 -166.4687 0.0019 0.0019 0.0023 3805.6344 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0228294 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 3805.6344 Red. masses -- 1.0671 Frc consts -- 9.1055 IR Inten -- 12.2862 Atom AN X Y Z 1 8 -0.00 -0.00 -0.06 2 1 -0.00 -0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 3.149943 3.149943 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 27.49698 Rotational constant (GHZ): 572.944059 Zero-point vibrational energy 22762.7 (Joules/Mol) 5.44043 (Kcal/Mol) Vibrational temperatures: 5475.46 (Kelvin) Zero-point correction= 0.008670 (Hartree/Particle) Thermal correction to Energy= 0.011030 Thermal correction to Enthalpy= 0.011975 Thermal correction to Gibbs Free Energy= -0.007582 Sum of electronic and zero-point Energies= -75.950949 Sum of electronic and thermal Energies= -75.948589 Sum of electronic and thermal Enthalpies= -75.947645 Sum of electronic and thermal Free Energies= -75.967201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.922 4.968 41.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.437 Rotational 0.592 1.987 6.724 Vibrational 5.440 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.307270D+04 3.487521 8.030313 Total V=0 0.298801D+08 7.475382 17.212703 Vib (Bot) 0.102834D-03 -3.987861 -9.182390 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275570D+07 6.440232 14.829183 Rotational 0.108430D+02 1.035150 2.383521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.000000000 -0.000038378 2 1 -0.000000000 0.000000000 0.000038378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038378 RMS 0.000022158 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038378 RMS 0.000038378 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.51963 ITU= 0 Eigenvalues --- 0.51963 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82275 0.00004 0.00000 0.00007 0.00007 1.82282 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.417267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 -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 0.826669D+00 0.210118D+01 0.700879D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826669D+00 0.210118D+01 0.700879D+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 0.136087D+02 0.201660D+01 0.224378D+01 aniso 0.163381D+01 0.242106D+00 0.269379D+00 xx 0.141533D+02 0.209731D+01 0.233357D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141533D+02 0.209731D+01 0.233357D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125195D+02 0.185520D+01 0.206419D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.08073086 1 0.00000000 0.00000000 1.90348157 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826669D+00 0.210118D+01 0.700879D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826669D+00 0.210118D+01 0.700879D+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 0.136087D+02 0.201660D+01 0.224378D+01 aniso 0.163381D+01 0.242106D+00 0.269379D+00 xx 0.141533D+02 0.209731D+01 0.233357D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141533D+02 0.209731D+01 0.233357D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125195D+02 0.185520D+01 0.206419D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H1O1(1-)\ESSELMAN\29-Ma r-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\HO(-1) (H2O)\\-1,1\O,0.,0.,0.0427209332\H,0.,0.,1.00727 90668\\Version=ES64L-G16RevC.01\State=1-SG\HF=-75.9596191\RMSD=0.000e+ 00\RMSF=2.216e-05\ZeroPoint=0.0086699\Thermal=0.0110303\ETot=-75.94858 88\HTot=-75.9476446\GTot=-75.9672012\Dipole=0.,0.,0.8266689\DipoleDeri v=-1.3431904,0.,0.,0.,-1.3431904,0.,0.,0.,-0.8314166,0.3431904,0.,0.,0 .,0.3431904,0.,0.,0.,-0.1685834\Polar=14.153328,0.,14.153328,0.,0.,12. 5195185\Quadrupole=-0.6280001,-0.6280001,1.2560001,0.,0.,0.\PG=C*V [C* (H1O1)]\NImag=0\\-0.00099427,0.,-0.00099427,0.,0.,0.51962943,0.0009942 7,0.,0.,-0.00099427,0.,0.00099427,0.,0.,-0.00099427,0.,0.,-0.51962943, 0.,0.,0.51962943\\0.,0.,0.00003838,0.,0.,-0.00003838\\\@ The archive entry for this job was punched. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 29 18:34:10 2025.