Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273834/Gau-214534.inp" -scrdir="/scratch/webmo-1704971/273834/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 214536. 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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) hydroxide ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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. 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=13983007. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.8226435179 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0043 ********************************************************************** 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 -- -18.77115 -0.57337 -0.08641 0.04631 0.04631 Alpha virt. eigenvalues -- 0.28142 0.37618 0.38537 0.38537 0.41338 Alpha virt. eigenvalues -- 0.70183 1.29230 1.31503 1.31503 1.52413 Alpha virt. eigenvalues -- 1.52413 1.58564 1.83706 1.83706 1.98395 Alpha virt. eigenvalues -- 2.31017 2.31017 2.74924 3.06320 5.28177 Alpha virt. eigenvalues -- 5.28177 5.71978 7.07415 7.07415 7.14657 Alpha virt. eigenvalues -- 7.14657 7.36570 50.11006 Condensed to atoms (all electrons): 1 2 1 O 8.999683 0.113392 2 H 0.113392 0.773533 Mulliken charges: 1 1 O -1.113075 2 H 0.113075 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 25.0890 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5972 Tot= 1.5972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4661 YY= -10.4661 ZZ= -8.1062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7866 YY= -0.7866 ZZ= 1.5733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1552 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4422 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4422 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.0040 YYYY= -16.0040 ZZZZ= -14.9981 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3347 XXZZ= -5.3486 YYZZ= -5.3486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.031826368914D+00 E-N=-1.912318007115D+02 KE= 7.549597525523D+01 Symmetry A1 KE= 6.738381296816D+01 Symmetry A2 KE= 1.424186529275D-52 Symmetry B1 KE= 4.056081143536D+00 Symmetry B2 KE= 4.056081143536D+00 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 0.059438669 2 1 -0.000000000 -0.000000000 -0.059438669 ------------------------------------------------------------------- Cartesian Forces: Max 0.059438669 RMS 0.034316932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059438669 RMS 0.059438669 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=-8.67114856D-03 EMin= 3.98766852D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10315554 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 -0.05944 0.00000 -0.14588 -0.14588 1.83833 Item Value Threshold Converged? Maximum Force 0.059439 0.000450 NO RMS Force 0.059439 0.000300 NO Maximum Displacement 0.072942 0.001800 NO RMS Displacement 0.103156 0.001200 NO Predicted change in Energy=-4.427845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.038599 2 1 0 0.000000 0.000000 1.011401 --------------------------------------------------------------------- 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 0.108089 2 1 0 0.000000 0.000000 -0.864712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 563.2750870 563.2750870 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 4.3517794195 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. One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.38D-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-1704971/273834/Gau-214536.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=13983007. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.8277623150 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0029 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 0.005570523 2 1 -0.000000000 -0.000000000 -0.005570523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570523 RMS 0.003216143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005570523 RMS 0.005570523 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= -5.12D-03 DEPred=-4.43D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3765D-01 Trust test= 1.16D+00 RLast= 1.46D-01 DXMaxT set to 4.38D-01 The second derivative matrix: R1 R1 0.36925 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36925 RFO step: Lambda= 0.00000000D+00 EMin= 3.69253388D-01 Quartic linear search produced a step of 0.07790. Iteration 1 RMS(Cart)= 0.00803570 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 1.83833 -0.00557 -0.01136 0.00000 -0.01136 1.82696 Item Value Threshold Converged? Maximum Force 0.005571 0.000450 NO RMS Force 0.005571 0.000300 NO Maximum Displacement 0.005682 0.001800 NO RMS Displacement 0.008036 0.001200 NO Predicted change in Energy=-3.946091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.041606 2 1 0 0.000000 0.000000 1.008394 --------------------------------------------------------------------- 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 0.107421 2 1 0 0.000000 0.000000 -0.859367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 570.3043203 570.3043203 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 4.3788486355 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. One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.25D-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-1704971/273834/Gau-214536.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=13983007. 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. SCF Done: E(RB3LYP) = -75.8277938936 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0028 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 -0.000053370 2 1 -0.000000000 -0.000000000 0.000053370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053370 RMS 0.000030813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053370 RMS 0.000053370 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.16D-05 DEPred=-3.95D-05 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 7.3604D-01 3.4093D-02 Trust test= 8.00D-01 RLast= 1.14D-02 DXMaxT set to 4.38D-01 The second derivative matrix: R1 R1 0.49488 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.49488 RFO step: Lambda= 0.00000000D+00 EMin= 4.94877997D-01 Quartic linear search produced a step of -0.00929. Iteration 1 RMS(Cart)= 0.00007466 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 1.82696 0.00005 0.00011 -0.00000 0.00011 1.82707 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.876551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9668 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.041606 2 1 0 0.000000 0.000000 1.008394 --------------------------------------------------------------------- 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 0.107421 2 1 0 0.000000 0.000000 -0.859367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 570.3043203 570.3043203 ********************************************************************** 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 -- -18.75994 -0.59031 -0.09124 0.04706 0.04706 Alpha virt. eigenvalues -- 0.29550 0.37729 0.38610 0.38610 0.41097 Alpha virt. eigenvalues -- 0.76784 1.27051 1.31954 1.31954 1.54378 Alpha virt. eigenvalues -- 1.54378 1.56746 1.83684 1.83684 2.02920 Alpha virt. eigenvalues -- 2.37866 2.37866 2.76420 3.18430 5.28829 Alpha virt. eigenvalues -- 5.28829 5.90190 7.07835 7.07835 7.15116 Alpha virt. eigenvalues -- 7.15116 7.34045 50.15261 Condensed to atoms (all electrons): 1 2 1 O 9.014358 0.121825 2 H 0.121825 0.741992 Mulliken charges: 1 1 O -1.136183 2 H 0.136183 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 24.3798 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7114 Tot= 1.7114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3891 YY= -10.3891 ZZ= -8.0229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7887 YY= -0.7887 ZZ= 1.5774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5382 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5661 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5661 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9644 YYYY= -15.9644 ZZZZ= -13.6212 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3215 XXZZ= -5.0825 YYZZ= -5.0825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.378848635539D+00 E-N=-1.920168626202D+02 KE= 7.561525178316D+01 Symmetry A1 KE= 6.754949468628D+01 Symmetry A2 KE=-1.814259601404D-52 Symmetry B1 KE= 4.032878548437D+00 Symmetry B2 KE= 4.032878548437D+00 B after Tr= 0.000000 0.000000 -0.061152 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=0.96678786 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\H1O1(1-)\ESSELMAN\10-Se p-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\HO(-1) hydroxide\\-1,1\O,0. ,0.,0.0416060716\H,0.,0.,1.0083939284\\Version=ES64L-G16RevC.01\State= 1-SG\HF=-75.8277939\RMSD=4.823e-09\RMSF=3.081e-05\Dipole=0.,0.,0.67330 57\Quadrupole=-0.586394,-0.586394,1.1727879,0.,0.,0.\PG=C*V [C*(H1O1)] \\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 8.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:02:34 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-1704971/273834/Gau-214536.chk" ---------------- HO(-1) hydroxide ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0.0416060716 H,0,0.,0.,1.0083939284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9668 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 0.041606 2 1 0 0.000000 0.000000 1.008394 --------------------------------------------------------------------- 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 0.107421 2 1 0 0.000000 0.000000 -0.859367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 570.3043203 570.3043203 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 4.3788486355 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. One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.25D-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-1704971/273834/Gau-214536.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=13983007. 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. SCF Done: E(RB3LYP) = -75.8277938936 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0028 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. 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 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=13928951. 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= 8.75D+00 2.33D+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= 2.32D+00 8.26D-01. 6 vectors produced by pass 2 Test12= 1.56D-15 1.11D-08 XBig12= 4.35D-02 8.70D-02. 6 vectors produced by pass 3 Test12= 1.56D-15 1.11D-08 XBig12= 5.13D-05 4.07D-03. 6 vectors produced by pass 4 Test12= 1.56D-15 1.11D-08 XBig12= 2.19D-07 1.74D-04. 4 vectors produced by pass 5 Test12= 1.56D-15 1.11D-08 XBig12= 4.92D-10 1.06D-05. 3 vectors produced by pass 6 Test12= 1.56D-15 1.11D-08 XBig12= 6.65D-13 3.38D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 12.53 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 -- -18.75994 -0.59031 -0.09124 0.04706 0.04706 Alpha virt. eigenvalues -- 0.29550 0.37729 0.38610 0.38610 0.41097 Alpha virt. eigenvalues -- 0.76784 1.27051 1.31954 1.31954 1.54378 Alpha virt. eigenvalues -- 1.54378 1.56746 1.83684 1.83684 2.02920 Alpha virt. eigenvalues -- 2.37865 2.37865 2.76420 3.18430 5.28829 Alpha virt. eigenvalues -- 5.28829 5.90190 7.07835 7.07835 7.15116 Alpha virt. eigenvalues -- 7.15116 7.34045 50.15261 Condensed to atoms (all electrons): 1 2 1 O 9.014358 0.121825 2 H 0.121825 0.741992 Mulliken charges: 1 1 O -1.136183 2 H 0.136183 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 APT charges: 1 1 O -1.053724 2 H 0.053724 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 24.3798 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7114 Tot= 1.7114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3891 YY= -10.3891 ZZ= -8.0229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7887 YY= -0.7887 ZZ= 1.5774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5382 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5661 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5661 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9644 YYYY= -15.9644 ZZZZ= -13.6212 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3215 XXZZ= -5.0825 YYZZ= -5.0825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.378848635539D+00 E-N=-1.920168630493D+02 KE= 7.561525198031D+01 Symmetry A1 KE= 6.754949477942D+01 Symmetry A2 KE= 2.534629785642D-52 Symmetry B1 KE= 4.032878600449D+00 Symmetry B2 KE= 4.032878600449D+00 Exact polarizability: 12.733 -0.000 12.733 0.000 0.000 12.111 Approx polarizability: 12.607 -0.000 12.607 -0.000 -0.000 14.493 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 --- -29.7633 -29.7633 -0.0009 -0.0009 0.0013 3753.9551 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1701958 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 -- 3753.9551 Red. masses -- 1.0671 Frc consts -- 8.8599 IR Inten -- 89.1239 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 3.164523 3.164523 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) 27.37029 Rotational constant (GHZ): 570.304320 Zero-point vibrational energy 22453.6 (Joules/Mol) 5.36655 (Kcal/Mol) Vibrational temperatures: 5401.10 (Kelvin) Zero-point correction= 0.008552 (Hartree/Particle) Thermal correction to Energy= 0.010913 Thermal correction to Enthalpy= 0.011857 Thermal correction to Gibbs Free Energy= -0.007704 Sum of electronic and zero-point Energies= -75.819242 Sum of electronic and thermal Energies= -75.816881 Sum of electronic and thermal Enthalpies= -75.815937 Sum of electronic and thermal Free Energies= -75.835498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.848 4.968 41.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.437 Rotational 0.592 1.987 6.733 Vibrational 5.367 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.349688D+04 3.543680 8.159625 Total V=0 0.300184D+08 7.477388 17.217321 Vib (Bot) 0.116491D-03 -3.933707 -9.057696 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 0.108932D+02 1.037155 2.388139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.000053371 2 1 -0.000000000 -0.000000000 0.000053371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053371 RMS 0.000030814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053371 RMS 0.000053371 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 0.50561 ITU= 0 Eigenvalues --- 0.50561 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007464 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 1.82696 0.00005 0.00000 0.00011 0.00011 1.82707 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.816798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9668 -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 0.673306D+00 0.171137D+01 0.570852D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.673306D+00 0.171137D+01 0.570852D+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 0.125258D+02 0.185613D+01 0.206523D+01 aniso 0.622706D+00 0.922756D-01 0.102670D+00 xx 0.127334D+02 0.188689D+01 0.209945D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.127334D+02 0.188689D+01 0.209945D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.121107D+02 0.179462D+01 0.199678D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.07862408 1 0.00000000 0.00000000 1.90558835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.673306D+00 0.171137D+01 0.570852D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.673306D+00 0.171137D+01 0.570852D+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 0.125258D+02 0.185613D+01 0.206523D+01 aniso 0.622706D+00 0.922756D-01 0.102670D+00 xx 0.127334D+02 0.188689D+01 0.209945D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.127334D+02 0.188689D+01 0.209945D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.121107D+02 0.179462D+01 0.199678D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\H1O1(1-)\ESSELMAN\10-Se p-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\HO(-1) hydroxide\\-1,1\O,0.,0.,0.0416060716\H,0.,0.,1.0 083939284\\Version=ES64L-G16RevC.01\State=1-SG\HF=-75.8277939\RMSD=6.5 06e-10\RMSF=3.081e-05\ZeroPoint=0.0085521\Thermal=0.0109126\ETot=-75.8 168813\HTot=-75.8159371\GTot=-75.8354981\Dipole=0.,0.,0.6733058\Dipole Deriv=-1.2574262,0.,0.,0.,-1.2574262,0.,0.,0.,-0.6463205,0.2574262,0., 0.,0.,0.2574262,0.,0.,0.,-0.3536795\Polar=12.7333843,0.,12.7333843,0., 0.,12.1106779\Quadrupole=-0.586394,-0.586394,1.1727879,0.,0.,0.\PG=C*V [C*(H1O1)]\NImag=0\\-0.00003178,0.,-0.00003178,0.,0.,0.50561246,0.000 03178,0.,0.,-0.00003178,0.,0.00003178,0.,0.,-0.00003178,0.,0.,-0.50561 246,0.,0.,0.50561246\\0.,0.,0.00005337,0.,0.,-0.00005337\\\@ The archive entry for this job was punched. BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:02:38 2025.