diff --git a/Gaussian/Gaussian16/1615.gjf b/Gaussian/Gaussian16/1615.gjf new file mode 100644 index 0000000..47152ce --- /dev/null +++ b/Gaussian/Gaussian16/1615.gjf @@ -0,0 +1,13 @@ +%Chk=/scratch/gpfs/yp1065/TMD/pair_pot_Gaussian/H-F/UCCSDTfull-H-F-S1-ID2/d0.25/single_E.chk +%Mem=8GB +%NProcShared=14 +# UCCSD(T,full)/aug-cc-pVQZ +# Guess=Mix Int=(DKH,Grid=UltraFine) +# SCF=XQC NoSymm geom=nocrowd + +H - F single point at R = 0.25 A + +0 1 +H +F 1 0.25 + diff --git a/Gaussian/Gaussian16/1615.log b/Gaussian/Gaussian16/1615.log new file mode 100644 index 0000000..dc2357f --- /dev/null +++ b/Gaussian/Gaussian16/1615.log @@ -0,0 +1,384 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /opt/export//g16/l1.exe "/tmp/Gau-1233006.inp" -scrdir="/tmp/" + Entering Link 1 = /opt/export//g16/l1.exe PID= 1233007. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + 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 A.03, + 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, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 7-Jun-2025 + ****************************************** + %Chk=/scratch/gpfs/yp1065/TMD/pair_pot_Gaussian/H-F/UCCSDTfull-H-F-S1-ID2/d0.25/ + single_E.chk + %Mem=8GB + %NProcShared=14 + Will use up to 14 processors via shared memory. + ---------------------------------------------------------------------- + # UCCSD(T,full)/aug-cc-pVQZ # Guess=Mix Int=(DKH,Grid=UltraFine) # SCF + =XQC NoSymm geom=nocrowd + ---------------------------------------------------------------------- + 1/38=1,172=1/1; + 2/12=1,15=1,17=6,18=5,40=1/2; + 3/5=16,6=2,7=10,11=2,25=1,30=1,75=-5,91=4,116=2/1,2,3; + 4/13=-1/1; + 5/5=2,8=3,13=1,38=5/2,8; + 8/6=4,9=120000,10=90/1,4; + 9/5=7,14=2/13; + 6/7=2,8=2,9=2,10=2/1; + 99/5=1,9=1/99; + -------------------------------- + H - F single point at R = 0.25 A + -------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + H + F 1 0.25 + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 0.250000 + --------------------------------------------------------------------- + Symmetry turned off by external request. + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Rotational constants (GHZ): 0.0000000 8448.8997638 8448.8997638 + Standard basis: Aug-CC-pVQZ (5D, 7F) + 126 basis functions, 181 primitive gaussians, 160 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 19.0503795931 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 off. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 + NMat0= 1 NMatS0= 2 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Finite nuclear repulsion energy 19.0503795931. + Using DK2 one-electron Hamiltonian. + One-electron integrals computed using PRISM. + 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= 4 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + RelInt: Using uncontracted basis, NUnBas= 141 NBsUse= 141 0.100E-13 EigKep= 2.36D-06 EigRej= -1.00D+00 + NBasis= 126 RedAO= T EigKep= 2.66D-06 NBF= 126 + NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 + ExpMin= 2.36D-02 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 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 + Symmetry not used in FoFCou. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 5 Coef= 7.07106781D-01 7.07106781D-01 + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 5 Coef= -7.07106781D-01 7.07106781D-01 + Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.0000 S= 0.6180 + Keep R1 and R2 ints in memory in canonical form, NReq=77603171. + Requested convergence on RMS density matrix=1.00D-08 within 32 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(UHF) = -94.4164186101 A.U. after 12 cycles + NFock= 12 Conv=0.76D-08 -V/T= 1.8762 + = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 + = 0.00000000000 + Annihilation of the first spin contaminant: + S**2 before annihilation -0.0000, after 0.0000 + QCSCF skips out because SCF is already converged. + Range of M.O.s used for correlation: 1 126 + NBasis= 126 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 126 NOA= 5 NOB= 5 NVA= 121 NVB= 121 + + **** Warning!!: The largest alpha MO coefficient is 0.19277378D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.19277378D+03 + + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 1073054226 + LASXX= 4837030 LTotXX= 4837030 LenRXX= 4837030 + LTotAB= 4960620 MaxLAS= 8114400 LenRXY= 8114400 + NonZer= 9674060 LenScr= 15267840 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 28219270 + MaxDsk= -1 SrtSym= F ITran= 4 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + ModeAB= 2 MOrb= 5 LenV= 1073054226 + LASXX= 4837030 LTotXX= 4837030 LenRXX= 8114400 + LTotAB= 4576220 MaxLAS= 8114400 LenRXY= 4576220 + NonZer= 9674060 LenScr= 15267840 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 27958460 + MaxDsk= -1 SrtSym= F ITran= 4 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4802229908D-02 E2= -0.3866979794D-01 + alpha-beta T2 = 0.2701693509D-01 E2= -0.2418867064D+00 + beta-beta T2 = 0.4802229908D-02 E2= -0.3866979794D-01 + ANorm= 0.1018146058D+01 + E2 = -0.3192263023D+00 EUMP2 = -0.94735644912423D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.94416418610D+02 E(PMP2)= -0.94735644912D+02 + Keep R2 and R3 ints in memory in canonical form, NReq=77608207. + CIDS: In Core Option IDoMem= 1. + Iterations= 50 Convergence= 0.100D-06 + Produce multiple copies of IABC intergrals + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + E(PMP3)= -0.94738565133D+02 + MP4(R+Q)= 0.28614693D-02 + E3= -0.29202206D-02 EUMP3= -0.94738565133D+02 + E4(DQ)= 0.55675000D-03 UMP4(DQ)= -0.94738008383D+02 + E4(SDQ)= -0.46520602D-03 UMP4(SDQ)= -0.94739030339D+02 + DE(Corr)= -0.31926084 E(Corr)= -94.735679450 + NORM(A)= 0.10179087D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32215952 E(CORR)= -94.738578132 Delta=-2.90D-03 + NORM(A)= 0.10185636D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32221920 E(CORR)= -94.738637814 Delta=-5.97D-05 + NORM(A)= 0.10186448D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32234016 E(CORR)= -94.738758769 Delta=-1.21D-04 + NORM(A)= 0.10186723D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32234828 E(CORR)= -94.738766893 Delta=-8.12D-06 + NORM(A)= 0.10186761D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32234844 E(CORR)= -94.738767053 Delta=-1.61D-07 + NORM(A)= 0.10186764D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DE(Corr)= -0.32234841 E(CORR)= -94.738767017 Delta= 3.60D-08 + NORM(A)= 0.10186765D+01 + Wavefunction amplitudes converged. E(Corr)= -94.738767017 + Largest amplitude= 1.44D-02 + Time for triples= 106.69 seconds. + T4(CCSD)= -0.59443819D-02 + T5(CCSD)= 0.16356996D-03 + CCSD(T)= -0.94744547829D+02 + + S**2, projected HF & approx projected MPn energies after annihilation of + unwanted spin states (see manual for definitions): + + spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 + annihilated + s+1 -0.00000 -0.00000 -94.416419 -94.735645 -94.738565 + s+1,s+2 -0.00000 -0.00000 -94.416419 -94.735645 -94.738565 + s+1 to s+3 0.00000 0.00000 -94.416419 -94.735645 -94.738565 + s+1 to s+4 -0.00000 -0.00000 -94.416419 -94.735645 -94.738565 + s+1 to s+5 0.00000 -0.00000 -94.416419 + + Discarding MO integrals. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -26.62067 -1.98921 -1.02471 -0.75040 -0.75040 + Alpha virt. eigenvalues -- 0.03407 0.11565 0.13000 0.13000 0.17809 + Alpha virt. eigenvalues -- 0.28669 0.29421 0.29421 0.40670 0.51729 + Alpha virt. eigenvalues -- 0.51729 0.59609 0.60931 0.60931 0.71966 + Alpha virt. eigenvalues -- 0.77286 0.77286 0.80370 0.81166 0.81166 + Alpha virt. eigenvalues -- 0.85961 0.85961 1.08056 1.36894 1.36894 + Alpha virt. eigenvalues -- 1.36939 1.55962 1.55962 1.60628 1.60628 + Alpha virt. eigenvalues -- 1.76065 1.77972 1.77972 1.87833 1.98251 + Alpha virt. eigenvalues -- 1.98251 2.01606 2.01606 2.19948 2.26518 + Alpha virt. eigenvalues -- 2.26518 2.35510 2.35510 2.48663 2.48663 + Alpha virt. eigenvalues -- 2.59789 2.76425 3.34814 3.34814 3.49772 + Alpha virt. eigenvalues -- 3.49772 3.69605 3.89848 3.89848 4.33188 + Alpha virt. eigenvalues -- 4.64777 4.64777 4.71312 4.71312 4.77995 + Alpha virt. eigenvalues -- 4.77995 5.18798 5.24629 5.24629 5.47801 + Alpha virt. eigenvalues -- 5.47801 5.51245 5.80919 5.80919 5.98553 + Alpha virt. eigenvalues -- 5.98553 6.23890 6.51826 6.51826 6.97101 + Alpha virt. eigenvalues -- 6.97101 7.16483 7.41307 7.41307 8.13528 + Alpha virt. eigenvalues -- 8.29147 8.29147 8.33954 8.33954 8.60381 + Alpha virt. eigenvalues -- 8.65843 8.65843 11.43798 11.91982 11.91982 + Alpha virt. eigenvalues -- 12.37173 12.37173 13.47468 13.47468 13.64668 + Alpha virt. eigenvalues -- 13.64668 13.65300 14.54384 14.59373 14.59373 + Alpha virt. eigenvalues -- 14.62944 14.62944 14.68857 14.68857 14.86741 + Alpha virt. eigenvalues -- 14.86741 16.32876 16.32876 17.09604 17.09604 + Alpha virt. eigenvalues -- 17.33606 18.27859 21.63912 21.63912 21.83027 + Alpha virt. eigenvalues -- 22.01960 22.01960 25.08254 25.08254 49.41288 + Alpha virt. eigenvalues -- 71.84191 + Beta occ. eigenvalues -- -26.62067 -1.98921 -1.02471 -0.75040 -0.75040 + Beta virt. eigenvalues -- 0.03407 0.11565 0.13000 0.13000 0.17809 + Beta virt. eigenvalues -- 0.28669 0.29421 0.29421 0.40670 0.51729 + Beta virt. eigenvalues -- 0.51729 0.59609 0.60931 0.60931 0.71966 + Beta virt. eigenvalues -- 0.77286 0.77286 0.80370 0.81166 0.81166 + Beta virt. eigenvalues -- 0.85961 0.85961 1.08056 1.36894 1.36894 + Beta virt. eigenvalues -- 1.36939 1.55962 1.55962 1.60628 1.60628 + Beta virt. eigenvalues -- 1.76065 1.77972 1.77972 1.87833 1.98251 + Beta virt. eigenvalues -- 1.98251 2.01606 2.01606 2.19948 2.26518 + Beta virt. eigenvalues -- 2.26518 2.35510 2.35510 2.48663 2.48663 + Beta virt. eigenvalues -- 2.59789 2.76425 3.34814 3.34814 3.49772 + Beta virt. eigenvalues -- 3.49772 3.69605 3.89848 3.89848 4.33188 + Beta virt. eigenvalues -- 4.64777 4.64777 4.71312 4.71312 4.77995 + Beta virt. eigenvalues -- 4.77995 5.18798 5.24629 5.24629 5.47801 + Beta virt. eigenvalues -- 5.47801 5.51245 5.80919 5.80919 5.98553 + Beta virt. eigenvalues -- 5.98553 6.23890 6.51826 6.51826 6.97101 + Beta virt. eigenvalues -- 6.97101 7.16483 7.41307 7.41307 8.13528 + Beta virt. eigenvalues -- 8.29147 8.29147 8.33954 8.33954 8.60381 + Beta virt. eigenvalues -- 8.65843 8.65843 11.43798 11.91982 11.91982 + Beta virt. eigenvalues -- 12.37173 12.37173 13.47468 13.47468 13.64668 + Beta virt. eigenvalues -- 13.64668 13.65300 14.54384 14.59373 14.59373 + Beta virt. eigenvalues -- 14.62944 14.62944 14.68857 14.68857 14.86741 + Beta virt. eigenvalues -- 14.86741 16.32876 16.32876 17.09604 17.09604 + Beta virt. eigenvalues -- 17.33606 18.27859 21.63912 21.63912 21.83027 + Beta virt. eigenvalues -- 22.01960 22.01960 25.08254 25.08254 49.41288 + Beta virt. eigenvalues -- 71.84191 + Condensed to atoms (all electrons): + 1 2 + 1 H 2.919661 -0.667992 + 2 F -0.667992 8.416323 + Atomic-Atomic Spin Densities. + 1 2 + 1 H -0.000000 0.000000 + 2 F 0.000000 -0.000000 + Mulliken charges and spin densities: + 1 2 + 1 H -1.251669 0.000000 + 2 F 1.251669 -0.000000 + Sum of Mulliken charges = -0.00000 -0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 2 F -0.000000 -0.000000 + Electronic spatial extent (au): = 12.3767 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0000 Y= -0.0000 Z= -0.8657 Tot= 0.8657 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7344 YY= -4.7344 ZZ= -4.4763 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0860 YY= -0.0860 ZZ= 0.1721 + XY= 0.0000 XZ= -0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4852 XYY= -0.0000 + XXY= 0.0000 XXZ= -1.2595 XZZ= -0.0000 YZZ= -0.0000 + YYZ= -1.2595 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.7196 YYYY= -2.7196 ZZZZ= -3.8070 XXXY= 0.0000 + XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 + ZZZY= 0.0000 XXYY= -0.9065 XXZZ= -1.1141 YYZZ= -1.1141 + XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 + N-N= 1.905037959312D+01 E-N=-2.724219125051D+02 KE= 1.077591141047D+02 + 1\1\GINC-DELLA-H17N1\SP\UCCSD(T)-Full\Aug-CC-pVQZ\F1H1\YP1065\07-Jun-2 + 025\0\\# UCCSD(T,full)/aug-cc-pVQZ # Guess=Mix Int=(DKH,Grid=UltraFine + ) # SCF=XQC NoSymm geom=nocrowd\\H - F single point at R = 0.25 A\\0,1 + \H\F,1,0.25\\Version=ES64L-G16RevA.03\HF=-94.4164186\MP2=-94.7356449\M + P3=-94.7385651\MP4D=-94.7408699\MP4DQ=-94.7380084\PUHF=-94.4164186\PMP + 2-0=-94.7356449\PMP3-0=-94.7385651\MP4SDQ=-94.7390303\CCSD=-94.738767\ + CCSD(T)=-94.7445478\S2=0.\S2-1=0.\S2A=0.\RMSD=7.573e-09\PG=C*V [C*(H1F + 1)]\\@ + + + MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS + TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT + HAPPENS TO HIM. + - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 + Job cpu time: 0 days 0 hours 5 minutes 31.1 seconds. + Elapsed time: 0 days 0 hours 0 minutes 25.2 seconds. + File lengths (MBytes): RWF= 937 Int= 0 D2E= 0 Chk= 8 Scr= 1 + Normal termination of Gaussian 16 at Sat Jun 7 13:01:08 2025. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 441b2b2..f7e82fd 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -519,6 +519,7 @@ regressions: tests: - GaussianPolarTest - loc_entry: Gaussian/Gaussian09/water_gaussian.inp.log + - loc_entry: Gaussian/Gaussian16/1615.log - loc_entry: Gaussian/Gaussian16/Benzene_anion.log - loc_entry: Gaussian/Gaussian16/C01_CC.log - loc_entry: Gaussian/Gaussian16/Ethane.mp5.log