/mnt/lustre/scratch/nvme/SLURM/8005785/usccqmom.hE8GKO1Ul3 OMP_STACKSIZE=0m GAUSS_PDEF=8 GAUSS_MDEF=6144MB GAUSS_RDEF=SCF=Direct Entering Gaussian System, Link 0=g16.exe Initial command: /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/8005785/usccqmom.hE8GKO1Ul3/Gau-2246481.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/8005785/usccqmom.hE8GKO1Ul3/" Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/2020/software/Core/g16/c1/l1.exe PID= 2246507. 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 15-Jul-2024 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p gen integral=grid=ultrafine m06l scf=(intrep,xqc,maxconventionalcyc les=150) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,74=-53,75=-5/1,2,3; 4//1; 5/5=2,8=3,13=1,17=20,38=5,85=150/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Jul 15 08:37:46 2024, MaxMem= 0 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.12027 0. H 0.75124 -0.48109 0.00002 H -0.75124 -0.48109 -0.00001 ITRead= 0 0 0 MicOpt= -1 -1 -1 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.120271 -0.000001 2 1 0 0.751244 -0.481086 0.000020 3 1 0 -0.751244 -0.481086 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962288 0.000000 3 H 0.962288 1.502488 0.000000 Stoichiometry H2O Framework group C1[X(H2O)] Deg. of freedom 3 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 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 0.120271 -0.000001 2 1 0 0.751244 -0.481086 0.000020 3 1 0 -0.751244 -0.481086 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 780.6973818 444.2628801 283.1396888 Leave Link 202 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 Def2TZVP **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 43 symmetry adapted basis functions of A symmetry. 43 basis functions, 67 primitive gaussians, 48 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1508526172 Hartrees. IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 3 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. Leave Link 301 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 43 RedAO= T EigKep= 8.46D-03 NBF= 43 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 43 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 48 48 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.4 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l401.exe) ExpMin= 1.03D-01 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Harris En= -76.4227928803948 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Jul 15 08:37:46 2024, MaxMem= 805306368 cpu: 0.8 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l502.exe) Keep J ints in memory in canonical form, NReq=7435027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 805306368 LenX= 804852779 LenY= 804850034 Requested convergence on RMS density matrix=1.00D-08 within 150 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. Cycle 1 Pass 0 IDiag 1: E= -76.3673005920520 DIIS: error= 6.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3673005920520 IErMin= 1 ErrMin= 6.40D-02 ErrMax= 6.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 GapD= 0.156 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-02 MaxDP=1.33D-01 OVMax= 2.13D-01 Cycle 2 Pass 0 IDiag 1: E= -76.3848592410406 Delta-E= -0.017558648989 Rises=F Damp=T DIIS: error= 2.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3848592410406 IErMin= 2 ErrMin= 2.36D-02 ErrMax= 2.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 1.18D-01 IDIUse=3 WtCom= 7.64D-01 WtEn= 2.36D-01 Coeff-Com: 0.231D+00 0.769D+00 Coeff-En: 0.391D+00 0.609D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=3.39D-02 DE=-1.76D-02 OVMax= 1.33D-01 Cycle 3 Pass 0 IDiag 1: E= -76.4431411870154 Delta-E= -0.058281945975 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.4431411870154 IErMin= 3 ErrMin= 2.06D-03 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: 0.218D-01-0.244D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D-01-0.239D-01 0.100D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.67D-03 DE=-5.83D-02 OVMax= 2.61D-03 Cycle 4 Pass 0 IDiag 1: E= -76.4432113403387 Delta-E= -0.000070153323 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.4432113403387 IErMin= 4 ErrMin= 3.34D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.494D-02-0.102D-01 0.177D+00 0.829D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.492D-02-0.102D-01 0.176D+00 0.829D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=1.97D-04 DE=-7.02D-05 OVMax= 3.78D-04 Cycle 5 Pass 0 IDiag 1: E= -76.4432133851592 Delta-E= -0.000002044820 Rises=F Damp=F DIIS: error= 9.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.4432133851592 IErMin= 5 ErrMin= 9.27D-05 ErrMax= 9.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.216D-02 0.793D-02 0.171D+00 0.822D+00 Coeff: 0.102D-02-0.216D-02 0.793D-02 0.171D+00 0.822D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=3.48D-05 DE=-2.04D-06 OVMax= 1.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -76.4432144052131 Delta-E= -0.000001020054 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.4432144052131 IErMin= 1 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=3.48D-05 DE=-1.02D-06 OVMax= 3.63D-05 Cycle 7 Pass 1 IDiag 1: E= -76.4432144177516 Delta-E= -0.000000012538 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.4432144177516 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D+00 0.866D+00 Coeff: 0.134D+00 0.866D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.66D-05 DE=-1.25D-08 OVMax= 2.62D-05 Cycle 8 Pass 1 IDiag 1: E= -76.4432144166973 Delta-E= 0.000000001054 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -76.4432144177516 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-02 0.559D+00 0.450D+00 Coeff: -0.910D-02 0.559D+00 0.450D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=8.53D-06 DE= 1.05D-09 OVMax= 1.53D-05 Cycle 9 Pass 1 IDiag 1: E= -76.4432144195371 Delta-E= -0.000000002840 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.4432144195371 IErMin= 4 ErrMin= 3.84D-07 ErrMax= 3.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.494D-01 0.536D-01 0.900D+00 Coeff: -0.274D-02 0.494D-01 0.536D-01 0.900D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=3.94D-07 DE=-2.84D-09 OVMax= 5.92D-07 Cycle 10 Pass 1 IDiag 1: E= -76.4432144195391 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.4432144195391 IErMin= 5 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 2.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03-0.602D-02-0.398D-02 0.198D+00 0.812D+00 Coeff: -0.320D-03-0.602D-02-0.398D-02 0.198D+00 0.812D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=5.75D-08 DE=-1.93D-12 OVMax= 1.21D-07 SCF Done: E(RM06L) = -76.4432144195 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0030 KE= 7.621445315569D+01 PE=-1.992574503411D+02 EE= 3.744893014867D+01 Leave Link 502 at Mon Jul 15 08:37:47 2024, MaxMem= 805306368 cpu: 3.1 elap: 0.4 (Enter /opt/cesga/2020/software/Core/g16/c1/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Jul 15 08:37:47 2024, MaxMem= 805306368 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/2020/software/Core/g16/c1/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.96245 -0.98404 -0.48696 -0.35174 -0.26864 Alpha virt. eigenvalues -- 0.03341 0.09860 0.34974 0.40227 0.43670 Alpha virt. eigenvalues -- 0.44033 0.56550 0.57439 1.14934 1.19511 Alpha virt. eigenvalues -- 1.29573 1.52344 1.65269 1.78376 2.00841 Alpha virt. eigenvalues -- 2.10535 2.12361 2.32561 2.40016 2.64314 Alpha virt. eigenvalues -- 2.65950 2.69343 2.84419 3.75791 4.00943 Alpha virt. eigenvalues -- 5.22701 5.33648 5.50740 5.53050 5.56368 Alpha virt. eigenvalues -- 6.16411 6.33236 6.43224 6.48561 6.56565 Alpha virt. eigenvalues -- 7.04221 7.16288 43.43726 Condensed to atoms (all electrons): 1 2 3 1 O 8.051115 0.288815 0.288815 2 H 0.288815 0.414214 -0.017402 3 H 0.288815 -0.017402 0.414214 Mulliken charges: 1 1 O -0.628746 2 H 0.314373 3 H 0.314373 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 19.4539 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.0514 Z= 0.0000 Tot= 2.0514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3548 YY= -6.1403 ZZ= -7.4704 XY= 0.0000 XZ= 0.0001 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6337 YY= -0.1518 ZZ= -1.4819 XY= 0.0000 XZ= 0.0001 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3557 ZZZ= 0.0000 XYY= -0.0000 XXY= -1.2972 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.3713 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9988 YYYY= -6.9333 ZZZZ= -6.2724 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1.8145 XXZZ= -2.3085 YYZZ= -2.2574 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.150852617166D+00 E-N=-1.992574509298D+02 KE= 7.621445315569D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 15 08:37:47 2024, MaxMem= 805306368 cpu: 0.4 elap: 0.1 (Enter /opt/cesga/2020/software/Core/g16/c1/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C201-30\SP\RM06L\Gen\H2O1\USCCQMOM\15-Jul-2024\0\\#p gen inte gral=grid=ultrafine m06l scf=(intrep,xqc,maxconventionalcycles=150)\\T itle Card Required\\0,1\O,0,0.,0.120271,-0.000001\H,0,0.751244,-0.4810 86,0.00002\H,0,-0.751244,-0.481086,-0.000011\\Version=ES64L-G16RevC.01 \State=1-A\HF=-76.4432144\RMSD=5.369e-09\Dipole=0.,-0.8070643,0.000007 4\Quadrupole=1.214611,-0.11285,-1.101761,0.,0.0000478,-0.000009\PG=C01 [X(H2O1)]\\@ The archive entry for this job was punched. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 0.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 15 08:37:47 2024.