/scratch/8534119/usccqtle.6fX2cGzPUX OMP_STACKSIZE=128m GAUSS_PDEF=20 GAUSS_MDEF=13312MB GAUSS_RDEF=SCF=Direct Entering Gaussian System, Link 0=g16.exe Initial command: /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l1.exe "/scratch/8534119/usccqtle.6fX2cGzPUX/Gau-31154.inp" -scrdir="/scratch/8534119/usccqtle.6fX2cGzPUX/" Default is to use a total of 20 processors: 20 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l1.exe PID= 31180. 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 19-May-2022 ****************************************** Default route: SCF=Direct ---------------------------------------------------------------------- #p pbepbe/gen empiricaldispersion=gd3 integral=grid=ultrafine scf=(int rep,xqc,maxconventionalcycles=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=1009,75=-5,124=31/1,2,3; 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 Thu May 19 11:58:36 2022, MaxMem= 0 cpu: 0.9 elap: 0.0 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.18419 0. O 0. 1.40777 0. C -1.2916 -0.6151 -0.0023 H -2.16164 0.05764 -0.10851 H -1.29038 -1.367 -0.81871 H -1.38093 -1.1837 0.94779 C 1.2916 -0.6151 0.0023 H 1.29038 -1.367 0.81871 H 1.38093 -1.1837 -0.94779 H 2.16164 0.05764 0.10851 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 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 4 5 6 7 8 9 10 IAtWgt= 12 16 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 0 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu May 19 11:58:36 2022, MaxMem= 1744830464 cpu: 3.7 elap: 0.2 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.184186 0.000000 2 8 0 0.000000 1.407770 0.000000 3 6 0 -1.291602 -0.615096 -0.002301 4 1 0 -2.161637 0.057636 -0.108506 5 1 0 -1.290378 -1.366997 -0.818712 6 1 0 -1.380933 -1.183700 0.947787 7 6 0 1.291602 -0.615096 0.002301 8 1 0 1.290378 -1.366997 0.818712 9 1 0 1.380933 -1.183700 -0.947787 10 1 0 2.161637 0.057636 0.108506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223584 0.000000 3 C 1.518912 2.400047 0.000000 4 H 2.168055 2.550943 1.104902 0.000000 5 H 2.177506 3.167759 1.109902 1.814680 0.000000 6 H 2.162496 3.085611 1.110837 1.807254 1.778290 7 C 1.518912 2.400047 2.583208 3.519901 2.811768 8 H 2.177506 3.167759 2.811768 3.847820 3.056380 9 H 2.162496 3.085611 2.891314 3.846441 2.680702 10 H 2.168055 2.550943 3.519901 4.328717 3.847820 6 7 8 9 10 6 H 0.000000 7 C 2.891314 0.000000 8 H 2.680702 1.109902 0.000000 9 H 3.349792 1.110837 1.778290 0.000000 10 H 3.846441 1.104902 1.814680 1.807254 0.000000 Stoichiometry C3H6O Framework group C2[C2(CO),X(C2H6)] Deg. of freedom 12 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.184186 2 8 0 -0.000000 -0.000000 1.407770 3 6 0 0.000000 1.291604 -0.615096 4 1 0 0.104655 2.161827 0.057636 5 1 0 0.816412 1.291834 -1.366997 6 1 0 -0.950246 1.379242 -1.183700 7 6 0 -0.000000 -1.291604 -0.615096 8 1 0 -0.816412 -1.291834 -1.366997 9 1 0 0.950246 -1.379242 -1.183700 10 1 0 -0.104655 -2.161827 0.057636 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9978129 8.4452613 4.8584999 Leave Link 202 at Thu May 19 11:58:36 2022, MaxMem= 1744830464 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 3 7 4 5 6 8 9 10 Def2TZVP **** Centers: 2 S 6 1.00 Exponent= 2.7032382631D+04 Coefficients= 2.1726302465D-04 Exponent= 4.0523871392D+03 Coefficients= 1.6838662199D-03 Exponent= 9.2232722710D+02 Coefficients= 8.7395616265D-03 Exponent= 2.6124070989D+02 Coefficients= 3.5239968808D-02 Exponent= 8.5354641351D+01 Coefficients= 1.1153519115D-01 Exponent= 3.1035035245D+01 Coefficients= 2.5588953961D-01 S 2 1.00 Exponent= 1.2260860728D+01 Coefficients= 3.9768730901D-01 Exponent= 4.9987076005D+00 Coefficients= 2.4627849430D-01 S 1 1.00 Exponent= 1.1703108158D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.6474740994D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8504536357D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.0288026270D-02 Coefficients= 1.0000000000D+00 P 4 1.00 Exponent= 6.3274954801D+01 Coefficients= 6.0685103418D-03 Exponent= 1.4627049379D+01 Coefficients= 4.1912575824D-02 Exponent= 4.4501223456D+00 Coefficients= 1.6153841088D-01 Exponent= 1.5275799647D+00 Coefficients= 3.5706951311D-01 P 1 1.00 Exponent= 5.2935117943D-01 Coefficients= 4.4794207502D-01 P 1 1.00 Exponent= 1.7478421270D-01 Coefficients= 2.4446069663D-01 P 1 1.00 Exponent= 5.1112745706D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.3140000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.4500000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.4696477366D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.4280000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 100 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted cartesian basis functions of B symmetry. There are 88 symmetry adapted basis functions of A symmetry. There are 81 symmetry adapted basis functions of B symmetry. 169 basis functions, 262 primitive gaussians, 190 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.5084785063 Hartrees. IExCor= 1009 DFT=T Ex=PBE Corr=PBE 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=131 NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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. R6Disp: Grimme-D3 Dispersion energy= -0.0024785790 Hartrees. Nuclear repulsion after empirical dispersion term = 118.5059999272 Hartrees. Leave Link 301 at Thu May 19 11:58:36 2022, MaxMem= 1744830464 cpu: 1.1 elap: 0.1 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/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= 169 RedAO= T EigKep= 2.67D-04 NBF= 88 81 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 88 81 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= 190 190 190 190 190 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu May 19 11:58:37 2022, MaxMem= 1744830464 cpu: 2.8 elap: 0.1 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 19 11:58:37 2022, MaxMem= 1744830464 cpu: 0.7 elap: 0.0 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l401.exe) ExpMin= 5.11D-02 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= -193.097882894135 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Thu May 19 11:58:37 2022, MaxMem= 1744830464 cpu: 4.3 elap: 0.2 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l502.exe) Keep J ints in memory in symmetry-blocked form, NReq=154814431. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1744830464 LenX= 1693123146 LenY= 1693086605 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= -192.838332000459 DIIS: error= 4.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -192.838332000459 IErMin= 1 ErrMin= 4.31D-02 ErrMax= 4.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01 IDIUse=3 WtCom= 5.69D-01 WtEn= 4.31D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.49D-02 MaxDP=7.75D-01 OVMax= 3.73D-01 Cycle 2 Pass 0 IDiag 1: E= -192.890032916828 Delta-E= -0.051700916369 Rises=F Damp=T DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -192.890032916828 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 1.66D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: -0.291D+00 0.129D+01 Coeff-En: 0.755D-02 0.992D+00 Coeff: -0.235D+00 0.123D+01 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=2.71D-03 MaxDP=1.54D-01 DE=-5.17D-02 OVMax= 3.16D-01 Cycle 3 Pass 0 IDiag 1: E= -192.943100559701 Delta-E= -0.053067642873 Rises=F Damp=F DIIS: error= 2.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -192.943100559701 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-02 BMatP= 2.18D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 8 forward-backward iterations Coeff-En: 0.708D-01 0.362D-01 0.893D+00 Coeff: 0.708D-01 0.362D-01 0.893D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=4.68D-03 MaxDP=1.69D-01 DE=-5.31D-02 OVMax= 3.57D-01 Cycle 4 Pass 0 IDiag 1: E= -192.623866495189 Delta-E= 0.319234064512 Rises=F Damp=F DIIS: error= 6.66D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -192.943100559701 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 6.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-01 BMatP= 2.18D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.821D+00 0.179D+00 Coeff: 0.000D+00 0.000D+00 0.821D+00 0.179D+00 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=3.60D-03 MaxDP=1.52D-01 DE= 3.19D-01 OVMax= 2.12D-01 Cycle 5 Pass 0 IDiag 1: E= -192.958494230386 Delta-E= -0.334627735197 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -192.958494230386 IErMin= 5 ErrMin= 1.70D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 2.18D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.431D+00 0.000D+00 0.569D+00 Coeff: 0.000D+00 0.000D+00 0.431D+00 0.000D+00 0.569D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=1.87D-02 DE=-3.35D-01 OVMax= 6.29D-02 Cycle 6 Pass 0 IDiag 1: E= -192.990463291579 Delta-E= -0.031969061193 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -192.990463291579 IErMin= 6 ErrMin= 2.52D-03 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: 0.103D-01-0.184D-01 0.918D-01-0.189D-01 0.229D+00 0.706D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-01-0.180D-01 0.895D-01-0.184D-01 0.223D+00 0.714D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.14D-05 MaxDP=2.02D-03 DE=-3.20D-02 OVMax= 5.24D-03 Cycle 7 Pass 0 IDiag 1: E= -192.990879930120 Delta-E= -0.000416638541 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -192.990879930120 IErMin= 7 ErrMin= 3.73D-04 ErrMax= 3.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.49D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.163D-01-0.252D-01 0.825D-02-0.262D-02 0.399D-01 0.310D+00 Coeff-Com: 0.654D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.162D-01-0.251D-01 0.822D-02-0.261D-02 0.398D-01 0.309D+00 Coeff: 0.655D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=6.09D-04 DE=-4.17D-04 OVMax= 1.15D-03 Cycle 8 Pass 0 IDiag 1: E= -192.990890306177 Delta-E= -0.000010376057 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -192.990890306177 IErMin= 8 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-02-0.661D-02 0.122D-02-0.720D-03 0.678D-02 0.757D-01 Coeff-Com: 0.211D+00 0.708D+00 Coeff: 0.480D-02-0.661D-02 0.122D-02-0.720D-03 0.678D-02 0.757D-01 Coeff: 0.211D+00 0.708D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.38D-05 DE=-1.04D-05 OVMax= 1.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -192.990887268039 Delta-E= 0.000003038138 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -192.990887268039 IErMin= 1 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.38D-05 DE= 3.04D-06 OVMax= 2.93D-04 Cycle 10 Pass 1 IDiag 1: E= -192.990887095829 Delta-E= 0.000000172210 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -192.990887268039 IErMin= 1 ErrMin= 2.03D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D+00 0.250D+00 Coeff: 0.750D+00 0.250D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=8.60D-05 DE= 1.72D-07 OVMax= 2.16D-04 Cycle 11 Pass 1 IDiag 1: E= -192.990887293957 Delta-E= -0.000000198128 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -192.990887293957 IErMin= 3 ErrMin= 5.70D-06 ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D+00 0.134D+00 0.489D+00 Coeff: 0.377D+00 0.134D+00 0.489D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=1.30D-05 DE=-1.98D-07 OVMax= 2.09D-05 Cycle 12 Pass 1 IDiag 1: E= -192.990887296272 Delta-E= -0.000000002315 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -192.990887296272 IErMin= 4 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-01 0.186D-01 0.237D+00 0.685D+00 Coeff: 0.592D-01 0.186D-01 0.237D+00 0.685D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=6.40D-08 MaxDP=2.01D-06 DE=-2.31D-09 OVMax= 4.53D-06 Cycle 13 Pass 1 IDiag 1: E= -192.990887296457 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -192.990887296457 IErMin= 5 ErrMin= 3.25D-07 ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-03 0.112D-02 0.665D-01 0.270D+00 0.662D+00 Coeff: 0.485D-03 0.112D-02 0.665D-01 0.270D+00 0.662D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=3.24D-07 DE=-1.85D-10 OVMax= 1.32D-06 Cycle 14 Pass 1 IDiag 1: E= -192.990887296470 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.62D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -192.990887296470 IErMin= 6 ErrMin= 4.62D-08 ErrMax= 4.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.143D-03 0.218D-01 0.920D-01 0.269D+00 0.618D+00 Coeff: -0.128D-02 0.143D-03 0.218D-01 0.920D-01 0.269D+00 0.618D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=2.45D-09 MaxDP=5.30D-08 DE=-1.30D-11 OVMax= 1.28D-07 SCF Done: E(RPBE-PBE) = -192.990887296 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0051 KE= 1.920027412309D+02 PE=-6.876771272965D+02 EE= 1.841774988419D+02 Leave Link 502 at Thu May 19 11:58:39 2022, MaxMem= 1744830464 cpu: 43.0 elap: 2.6 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu May 19 11:58:40 2022, MaxMem= 1744830464 cpu: 0.0 elap: 0.0 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.74075 -9.97472 -9.89453 -9.89453 -0.95086 Alpha occ. eigenvalues -- -0.70016 -0.64364 -0.48001 -0.41558 -0.41224 Alpha occ. eigenvalues -- -0.40314 -0.36033 -0.35055 -0.33747 -0.31476 Alpha occ. eigenvalues -- -0.20876 Alpha virt. eigenvalues -- -0.06352 0.00297 0.05167 0.06498 0.06856 Alpha virt. eigenvalues -- 0.07624 0.08072 0.08333 0.09602 0.10201 Alpha virt. eigenvalues -- 0.11593 0.13778 0.18762 0.18819 0.20551 Alpha virt. eigenvalues -- 0.24436 0.25453 0.26231 0.30169 0.30476 Alpha virt. eigenvalues -- 0.33709 0.33749 0.36388 0.38714 0.39593 Alpha virt. eigenvalues -- 0.40366 0.41028 0.42170 0.42329 0.44556 Alpha virt. eigenvalues -- 0.46478 0.47661 0.49554 0.50794 0.52047 Alpha virt. eigenvalues -- 0.55738 0.61142 0.61311 0.65980 0.67865 Alpha virt. eigenvalues -- 0.75570 0.78681 0.79043 0.86490 0.90388 Alpha virt. eigenvalues -- 0.92719 0.93722 0.94779 0.98028 1.00836 Alpha virt. eigenvalues -- 1.02490 1.08695 1.10313 1.10744 1.25162 Alpha virt. eigenvalues -- 1.34447 1.41702 1.43672 1.44309 1.44565 Alpha virt. eigenvalues -- 1.48198 1.49720 1.49983 1.52289 1.53292 Alpha virt. eigenvalues -- 1.59311 1.61763 1.65505 1.72735 1.76555 Alpha virt. eigenvalues -- 1.79149 1.84740 1.94172 1.94964 1.94991 Alpha virt. eigenvalues -- 2.01004 2.03781 2.05663 2.09988 2.12785 Alpha virt. eigenvalues -- 2.14897 2.17775 2.22696 2.25944 2.26018 Alpha virt. eigenvalues -- 2.30325 2.36988 2.39464 2.42794 2.43186 Alpha virt. eigenvalues -- 2.46077 2.47007 2.58357 2.65987 2.67180 Alpha virt. eigenvalues -- 2.70206 2.70625 2.74794 2.88835 2.89371 Alpha virt. eigenvalues -- 2.94025 2.96244 2.98327 2.98617 3.01017 Alpha virt. eigenvalues -- 3.02538 3.03650 3.06625 3.15574 3.18385 Alpha virt. eigenvalues -- 3.21728 3.22483 3.28148 3.29871 3.34922 Alpha virt. eigenvalues -- 3.35867 3.40284 3.42614 3.42909 3.57260 Alpha virt. eigenvalues -- 3.69213 3.76027 3.78558 3.82485 3.86043 Alpha virt. eigenvalues -- 3.89355 3.94608 3.97517 4.17983 4.22081 Alpha virt. eigenvalues -- 4.24473 4.27691 4.33448 4.53272 4.57211 Alpha virt. eigenvalues -- 4.65988 4.75043 5.07262 5.07668 5.46111 Alpha virt. eigenvalues -- 5.54067 6.00750 6.23634 6.33880 6.34633 Alpha virt. eigenvalues -- 6.46641 6.69564 6.86841 7.02466 21.98820 Alpha virt. eigenvalues -- 21.99570 22.69934 43.44137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783016 0.469024 0.309175 -0.036140 -0.021877 -0.016732 2 O 0.469024 8.081125 -0.095314 0.009635 0.002535 0.001884 3 C 0.309175 -0.095314 5.187676 0.394552 0.361211 0.359299 4 H -0.036140 0.009635 0.394552 0.506674 -0.017443 -0.015664 5 H -0.021877 0.002535 0.361211 -0.017443 0.560542 -0.024424 6 H -0.016732 0.001884 0.359299 -0.015664 -0.024424 0.555215 7 C 0.309175 -0.095314 -0.190280 0.007622 0.013592 0.009565 8 H -0.021877 0.002535 0.013592 0.000012 -0.002127 -0.000100 9 H -0.016732 0.001884 0.009565 -0.000320 -0.000100 -0.000590 10 H -0.036140 0.009635 0.007622 -0.000345 0.000012 -0.000320 7 8 9 10 1 C 0.309175 -0.021877 -0.016732 -0.036140 2 O -0.095314 0.002535 0.001884 0.009635 3 C -0.190280 0.013592 0.009565 0.007622 4 H 0.007622 0.000012 -0.000320 -0.000345 5 H 0.013592 -0.002127 -0.000100 0.000012 6 H 0.009565 -0.000100 -0.000590 -0.000320 7 C 5.187676 0.361211 0.359299 0.394552 8 H 0.361211 0.560542 -0.024424 -0.017443 9 H 0.359299 -0.024424 0.555215 -0.015664 10 H 0.394552 -0.017443 -0.015664 0.506674 Mulliken charges: 1 1 C 0.279108 2 O -0.387629 3 C -0.357099 4 H 0.151415 5 H 0.128079 6 H 0.131865 7 C -0.357099 8 H 0.128079 9 H 0.131865 10 H 0.151415 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279108 2 O -0.387629 3 C 0.054261 7 C 0.054261 Electronic spatial extent (au): = 296.3432 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0209 Tot= 3.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5110 YY= -23.9334 ZZ= -29.2281 XY= -0.0492 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3798 YY= 1.9575 ZZ= -3.3373 XY= -0.0492 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0915 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2983 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.9289 XYZ= 0.2309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.9807 YYYY= -202.7101 ZZZZ= -160.6990 XXXY= -0.7470 XXXZ= -0.0000 YYYX= 0.8338 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -41.3512 XXZZ= -28.7456 YYZZ= -61.1632 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.2535 N-N= 1.185059999272D+02 E-N=-6.876771243572D+02 KE= 1.920027412309D+02 Symmetry A KE= 1.422227816440D+02 Symmetry B KE= 4.977995958684D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 19 11:58:40 2022, MaxMem= 1744830464 cpu: 2.1 elap: 0.1 (Enter /opt/cesga/easybuild-cesga/software/Core/g16/c1-avx2/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-C2813\SP\RPBEPBE\Gen\C3H6O1\USCCQTLE\19-May-2022\0\\#p pbepbe /gen empiricaldispersion=gd3 integral=grid=ultrafine scf=(intrep,xqc,m axconventionalcycles=150)\\Title Card Required\\0,1\C,0,0.,0.184186,0. \O,0,0.,1.40777,0.\C,0,-1.291602,-0.615096,-0.002301\H,0,-2.161637,0.0 57636,-0.108506\H,0,-1.290378,-1.366997,-0.818712\H,0,-1.380933,-1.183 7,0.947787\C,0,1.291602,-0.615096,0.002301\H,0,1.290378,-1.366997,0.81 8712\H,0,1.380933,-1.1837,-0.947787\H,0,2.161637,0.057636,0.108506\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-192.9908873\RMSD=2.450e-09\Dipole =0.,-1.188514,0.\Quadrupole=1.4554606,-2.4812128,1.0257522,0.,-0.03580 15,0.\PG=C02 [C2(C1O1),X(C2H6)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu May 19 11:58:40 2022.